#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:27:55 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/44/1574483.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_1574483
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         684.40
_chemical_name_common            CO2@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                107.043(3)
_cell_angle_beta                 101.918(2)
_cell_angle_gamma                118.388(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6837(5)
_cell_length_b                   13.3315(9)
_cell_length_c                   13.4082(5)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.48
_cell_volume                     1738.32(18)
_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 0.994
_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  0.0519
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            42742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         1.743
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       Block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     1156
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0604
_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)+(0.0445P)²+2.4029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5799
_reflns_number_total             8627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00697j2.cif
_cod_data_source_block           CO2@SIFSIX-bidmb-Cu_act_in-situ
_cod_depositor_comments
'Adding full bibliography for 1574477--1574483.cif.'
_cod_original_cell_volume        1738.32(16)
_cod_database_code               1574483
_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   0.810
_shelx_estimated_absorpt_t_max   0.903
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 0.500000 0.500000 0.500000 0.02329(13) Uani 1 2 d S U P . .
Cu2 Cu 0.000000 0.500000 0.500000 0.0486(2) Uani 1 2 d S U P . .
Si1 Si 0.35665(12) 0.60167(13) 0.72033(9) 0.0535(3) Uani 1 1 d . U . . .
F1 F 0.3931(2) 0.5466(2) 0.61231(17) 0.0511(5) Uani 1 1 d . U . . .
F2 F 0.2159(2) 0.5607(2) 0.62323(17) 0.0591(6) Uani 1 1 d . U . . .
F3 F 0.2754(3) 0.4551(3) 0.7126(3) 0.0914(9) Uani 1 1 d . U . . .
F4A F 0.4911(15) 0.627(2) 0.8073(19) 0.057(3) Uani 0.64(8) 1 d . U P A 9
F5 F 0.4364(3) 0.7460(2) 0.7221(2) 0.0771(8) Uani 1 1 d . U . . .
F4B F 0.508(3) 0.670(6) 0.829(3) 0.072(5) Uani 0.36(8) 1 d . U P A 10
C1 C 0.5410(9) 0.7377(12) 0.3419(10) 0.042(3) Uani 0.5060(17) 1 d D U P B -1
H1 H 0.558062 0.768806 0.289298 0.051 Uiso 0.5060(17) 1 calc R U P B -1
C2 C 0.5262(12) 0.6299(13) 0.3400(15) 0.035(3) Uani 0.5060(17) 1 d D U P B -1
H2 H 0.531183 0.573263 0.284408 0.042 Uiso 0.5060(17) 1 calc R U P B -1
N1 N 0.5023(14) 0.6158(14) 0.4328(16) 0.028(2) Uani 0.5060(17) 1 d D U P B -1
C3 C 0.5042(10) 0.7165(13) 0.4887(11) 0.030(2) Uani 0.5060(17) 1 d D U P B -1
H3 H 0.491950 0.733120 0.556147 0.037 Uiso 0.5060(17) 1 calc R U P B -1
N2 N 0.5260(7) 0.7922(8) 0.4369(8) 0.0361(19) Uani 0.5060(17) 1 d D U P B -1
C4 C 0.5289(9) 0.9066(10) 0.4737(10) 0.039(2) Uani 0.5060(17) 1 d D U P B -1
C5 C 0.6154(9) 1.0068(10) 0.5828(10) 0.045(2) Uani 0.5060(17) 1 d . U P B -1
C6 C 0.6117(10) 1.1136(11) 0.6123(11) 0.045(2) Uani 0.5060(17) 1 d . U P B -1
H6 H 0.666735 1.181958 0.685281 0.054 Uiso 0.5060(17) 1 calc R U P B -1
C7 C 0.5278(9) 1.1194(10) 0.5353(10) 0.043(2) Uani 0.5060(17) 1 d D U P B -1
C8 C 0.4439(10) 1.0225(10) 0.4237(10) 0.046(2) Uani 0.5060(17) 1 d . U P B -1
C9 C 0.4481(10) 0.9147(11) 0.3957(11) 0.048(3) Uani 0.5060(17) 1 d . U P B -1
H9 H 0.394653 0.846922 0.322316 0.058 Uiso 0.5060(17) 1 calc R U P B -1
C10 C 0.5108(11) 1.3855(13) 0.6692(16) 0.033(2) Uani 0.5060(17) 1 d D U P B -1
H10 H 0.500973 1.438207 0.723851 0.039 Uiso 0.5060(17) 1 calc R U P B -1
C11 C 0.5107(8) 1.2839(12) 0.6688(10) 0.039(2) Uani 0.5060(17) 1 d D U P B -1
H11 H 0.501000 1.253968 0.723044 0.047 Uiso 0.5060(17) 1 calc R U P B -1
N3 N 0.5276(7) 1.2331(9) 0.5730(9) 0.0364(19) Uani 0.5060(17) 1 d D U P B -1
C12 C 0.5373(10) 1.3037(13) 0.5180(12) 0.032(3) Uani 0.5060(17) 1 d D U P B -1
H12 H 0.548949 1.289874 0.450154 0.039 Uiso 0.5060(17) 1 calc R U P B -1
N4 N 0.5279(14) 1.3966(13) 0.5747(17) 0.027(2) Uani 0.5060(17) 1 d D U P B -1
C13 C 0.3462(12) 1.0215(14) 0.3352(13) 0.075(5) Uani 0.5060(17) 1 d D U P B -1
H13A H 0.300372 1.049945 0.370320 0.112 Uiso 0.5060(17) 1 calc R U P B -1
H13B H 0.284173 0.936173 0.273949 0.112 Uiso 0.5060(17) 1 calc R U P B -1
H13C H 0.392370 1.077798 0.305295 0.112 Uiso 0.5060(17) 1 calc R U P B -1
C14 C 0.7147(13) 1.0076(15) 0.6704(14) 0.079(5) Uani 0.5060(17) 1 d D U P B -1
H14A H 0.669956 0.953990 0.702844 0.119 Uiso 0.5060(17) 1 calc R U P B -1
H14B H 0.779256 1.093521 0.729953 0.119 Uiso 0.5060(17) 1 calc R U P B -1
H14C H 0.757327 0.975928 0.633418 0.119 Uiso 0.5060(17) 1 calc R U P B -1
C15 C 0.1359(12) 0.1564(11) 0.3270(10) 0.046(3) Uani 0.5033(18) 1 d D U P B -2
H15 H 0.061444 0.089410 0.325197 0.055 Uiso 0.5033(18) 1 calc R U P B -2
C16 C 0.2367(15) 0.2627(14) 0.4197(12) 0.035(3) Uani 0.5033(18) 1 d D U P B -2
H16 H 0.242117 0.283774 0.493971 0.042 Uiso 0.5033(18) 1 calc R U P B -2
N5 N 0.3321(14) 0.3370(13) 0.3895(14) 0.024(3) Uani 0.5033(18) 1 d D U P B -2
C17 C 0.2829(14) 0.2751(14) 0.2779(14) 0.030(3) Uani 0.5033(18) 1 d D U P B -2
H17 H 0.325384 0.303515 0.233214 0.036 Uiso 0.5033(18) 1 calc R U P B -2
N6 N 0.1629(10) 0.1648(9) 0.2355(9) 0.039(2) Uani 0.5033(18) 1 d D U P B -2
C18 C 0.0781(10) 0.0706(9) 0.1168(9) 0.039(2) Uani 0.5033(18) 1 d . U P B -2
C19 C -0.0457(11) 0.0413(10) 0.0684(9) 0.046(2) Uani 0.5033(18) 1 d . U P B -2
C20 C -0.1193(12) -0.0498(10) -0.0479(10) 0.046(3) Uani 0.5033(18) 1 d . U P B
-2
H20 H -0.202242 -0.070542 -0.086622 0.055 Uiso 0.5033(18) 1 calc R U P B -2
C21 C -0.0704(11) -0.1078(9) -0.1045(9) 0.042(2) Uani 0.5033(18) 1 d D U P B -2
C22 C 0.0530(10) -0.0807(9) -0.0531(9) 0.043(2) Uani 0.5033(18) 1 d . U P B -2
C23 C 0.1272(12) 0.0107(10) 0.0601(10) 0.046(3) Uani 0.5033(18) 1 d . U P B -2
H23 H 0.210447 0.031989 0.098362 0.055 Uiso 0.5033(18) 1 calc R U P B -2
C24 C -0.2191(15) -0.2836(14) -0.4105(12) 0.045(4) Uani 0.5033(18) 1 d D U P B
-2
H24 H -0.224274 -0.300743 -0.484390 0.054 Uiso 0.5033(18) 1 calc R U P B -2
C25 C -0.1146(12) -0.1879(12) -0.3140(10) 0.054(3) Uani 0.5033(18) 1 d D U P B
-2
H25 H -0.033297 -0.126793 -0.308265 0.065 Uiso 0.5033(18) 1 calc R U P B -2
N7 N -0.1489(10) -0.1959(9) -0.2244(9) 0.040(2) Uani 0.5033(18) 1 d D U P B -2
C26 C -0.2726(13) -0.2964(13) -0.2692(13) 0.026(3) Uani 0.5033(18) 1 d D U P B
-2
H26 H -0.320656 -0.323368 -0.227407 0.032 Uiso 0.5033(18) 1 calc R U P B -2
N8 N -0.3174(13) -0.3521(12) -0.3813(12) 0.020(2) Uani 0.5033(18) 1 d D U P B -2
C27 C 0.1075(15) -0.1488(14) -0.1115(12) 0.073(4) Uani 0.5033(18) 1 d D U P B -2
H27A H 0.166507 -0.096330 -0.137427 0.110 Uiso 0.5033(18) 1 calc R U P B -2
H27B H 0.036354 -0.229007 -0.175815 0.110 Uiso 0.5033(18) 1 calc R U P B -2
H27C H 0.153897 -0.163903 -0.058257 0.110 Uiso 0.5033(18) 1 calc R U P B -2
C28 C -0.1019(13) 0.1065(12) 0.1286(12) 0.061(3) Uani 0.5033(18) 1 d D U P B -2
H28A H -0.152955 0.056358 0.160620 0.091 Uiso 0.5033(18) 1 calc R U P B -2
H28B H -0.156806 0.113940 0.074485 0.091 Uiso 0.5033(18) 1 calc R U P B -2
H28C H -0.031138 0.190210 0.188695 0.091 Uiso 0.5033(18) 1 calc R U P B -2
C29 C 0.2151(5) 0.8921(5) 0.5999(4) 0.0798(15) Uani 1 1 d D U . . .
H29 H 0.291041 0.975023 0.636793 0.096 Uiso 1 1 calc R U . . .
C30 C 0.2058(6) 0.7863(5) 0.5980(4) 0.0820(15) Uani 1 1 d D U . . .
H30 H 0.275519 0.784338 0.633655 0.098 Uiso 1 1 calc R U . . .
N9 N 0.0793(4) 0.6835(3) 0.5361(3) 0.0520(8) Uani 1 1 d D U . . .
C31 C 0.0136(4) 0.7276(4) 0.5017(4) 0.0589(11) Uani 1 1 d D U . . .
H31 H -0.076513 0.677270 0.457754 0.071 Uiso 1 1 calc R U . . .
N10 N 0.0926(3) 0.8545(3) 0.5379(3) 0.0532(8) Uani 1 1 d D U . . .
C32 C 0.0496(4) 0.9322(3) 0.5180(3) 0.0442(8) Uani 1 1 d D U . . .
C33 C 0.0935(4) 1.0461(4) 0.6069(3) 0.0529(10) Uani 1 1 d . U . . .
H33 H 0.156514 1.077125 0.678406 0.063 Uiso 0.430(9) 1 calc R U P C 4
C34 C -0.0422(4) 0.8862(3) 0.4119(4) 0.0514(9) Uani 1 1 d . U . . .
H34 H -0.070127 0.809552 0.352637 0.062 Uiso 0.570(9) 1 calc R U P C 3
C36 C -0.1701(4) 0.4978(5) 0.7315(3) 0.0575(11) Uani 1 1 d . U . . .
H36 H -0.239223 0.485431 0.752419 0.069 Uiso 1 1 calc R U . . .
C37 C -0.1609(4) 0.5030(4) 0.6350(3) 0.0545(10) Uani 1 1 d . U . . .
H37 H -0.223629 0.495035 0.576920 0.065 Uiso 1 1 calc R U . . .
N11 N -0.0451(3) 0.5220(3) 0.6353(2) 0.0434(7) Uani 1 1 d . U . . .
C38 C 0.0153(4) 0.5285(4) 0.7316(3) 0.0466(9) Uani 1 1 d . U . . .
H38 H 0.096819 0.541132 0.753974 0.056 Uiso 1 1 calc R U . . .
N12 N -0.0573(3) 0.5143(3) 0.7933(2) 0.0471(8) Uani 1 1 d D U . . .
C39 C -0.0265(4) 0.5080(4) 0.9000(3) 0.0412(8) Uani 1 1 d D U . . .
C40 C 0.0080(4) 0.4261(4) 0.9084(3) 0.0501(9) Uani 1 1 d . U . . .
H40 H 0.012929 0.376660 0.846595 0.060 Uiso 0.470(8) 1 calc R U P D 6
C41 C -0.0351(4) 0.5812(4) 0.9896(3) 0.0514(10) Uani 1 1 d . U . . .
H41 H -0.059078 0.635390 0.981941 0.062 Uiso 0.530(8) 1 calc R U P D 5
F6A F 0.3066(19) 0.635(3) 0.8229(10) 0.068(4) Uani 0.60(5) 1 d . U P A 7
C35A C -0.1087(9) 0.7671(9) 0.2939(8) 0.099(5) Uani 0.430(9) 1 d D U P C 4
H35A H -0.046548 0.779117 0.260090 0.149 Uiso 0.430(9) 1 calc R U P C 4
H35B H -0.183080 0.757083 0.244168 0.149 Uiso 0.430(9) 1 calc R U P C 4
H35C H -0.137177 0.691861 0.304856 0.149 Uiso 0.430(9) 1 calc R U P C 4
C42A C 0.0131(10) 0.3296(8) 0.8136(6) 0.064(3) Uani 0.530(8) 1 d D U P D 5
H42A H -0.059174 0.290798 0.742082 0.097 Uiso 0.530(8) 1 calc R U P D 5
H42B H 0.007178 0.264536 0.834100 0.097 Uiso 0.530(8) 1 calc R U P D 5
H42C H 0.094394 0.374165 0.806060 0.097 Uiso 0.530(8) 1 calc R U P D 5
F6B F 0.344(3) 0.695(4) 0.8331(14) 0.077(5) Uani 0.40(5) 1 d . U P A 8
C35B C 0.1987(7) 1.1224(7) 0.7326(6) 0.067(2) Uani 0.570(9) 1 d D U P C 3
H35D H 0.282905 1.181432 0.735890 0.100 Uiso 0.570(9) 1 calc R U P C 3
H35E H 0.203371 1.064016 0.758300 0.100 Uiso 0.570(9) 1 calc R U P C 3
H35F H 0.174761 1.168886 0.780940 0.100 Uiso 0.570(9) 1 calc R U P C 3
C42B C -0.0622(16) 0.6849(13) 1.0003(9) 0.114(5) Uani 0.470(8) 1 d D U P D 6
H42D H -0.051331 0.709119 0.940516 0.171 Uiso 0.470(8) 1 calc R U P D 6
H42E H -0.001627 0.758503 1.073357 0.171 Uiso 0.470(8) 1 calc R U P D 6
H42F H -0.150574 0.651201 0.993671 0.171 Uiso 0.470(8) 1 calc R U P D 6
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 F1 87.2(5) . 2_666 ?
N5 Cu1 F1 89.9(5) . . ?
N1 Cu1 F1 92.8(5) . . ?
F1 Cu1 F1 180.0 2_666 . ?
N11 Cu2 N11 180.00(19) 2_566 . ?
N11 Cu2 N9 88.32(12) 2_566 . ?
N11 Cu2 N9 91.68(12) . . ?
N11 Cu2 N9 91.68(12) 2_566 2_566 ?
N11 Cu2 N9 88.32(12) . 2_566 ?
N9 Cu2 N9 180.0(3) . 2_566 ?
N11 Cu2 F2 91.20(10) 2_566 . ?
N11 Cu2 F2 88.80(10) . . ?
N9 Cu2 F2 89.47(12) . . ?
N9 Cu2 F2 90.53(12) 2_566 . ?
F6A Si1 F3 82.8(10) . . ?
F4A Si1 F3 86.4(7) . . ?
F6A Si1 F1 172.1(10) . . ?
F4A Si1 F1 86.6(8) . . ?
F3 Si1 F1 89.47(14) . . ?
F6A Si1 F5 99.2(10) . . ?
F4A Si1 F5 94.8(7) . . ?
F3 Si1 F5 177.61(15) . . ?
F1 Si1 F5 88.52(13) . . ?
F6A Si1 F2 89.2(4) . . ?
F4A Si1 F2 174.0(10) . . ?
F3 Si1 F2 89.22(14) . . ?
F1 Si1 F2 89.26(11) . . ?
F5 Si1 F2 89.46(13) . . ?
F3 Si1 F4B 99(2) . . ?
F1 Si1 F4B 95.5(11) . . ?
F5 Si1 F4B 82(2) . . ?
F2 Si1 F4B 170(2) . . ?
F3 Si1 F6B 104.7(15) . . ?
F1 Si1 F6B 165.7(15) . . ?
F5 Si1 F6B 77.3(15) . . ?
F2 Si1 F6B 92.3(6) . . ?
Si1 F1 Cu1 164.83(13) . . ?
Si1 F2 Cu2 172.91(12) . . ?
C2 C1 N2 106.2(10) . . ?
C2 C1 H1 126.9 . . ?
N2 C1 H1 126.9 . . ?
C1 C2 N1 110.1(11) . . ?
C1 C2 H2 125.0 . . ?
N1 C2 H2 125.0 . . ?
C3 N1 C2 104.7(11) . . ?
C3 N1 Cu1 121.6(12) . . ?
C2 N1 Cu1 132.7(11) . . ?
N1 C3 N2 112.1(9) . . ?
N1 C3 H3 123.9 . . ?
N2 C3 H3 123.9 . . ?
C3 N2 C1 106.9(9) . . ?
C3 N2 C4 125.9(10) . . ?
C1 N2 C4 127.2(10) . . ?
C9 C4 C5 121.8(10) . . ?
C9 C4 N2 117.7(9) . . ?
C5 C4 N2 120.4(9) . . ?
C4 C5 C6 117.1(10) . . ?
C4 C5 C14 124.4(10) . . ?
C6 C5 C14 118.5(10) . . ?
C7 C6 C5 120.7(10) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 123.5(10) . . ?
C6 C7 N3 117.6(9) . . ?
C8 C7 N3 118.9(9) . . ?
C7 C8 C9 115.0(9) . . ?
C7 C8 C13 126.0(10) . . ?
C9 C8 C13 118.9(10) . . ?
C4 C9 C8 121.8(10) . . ?
C4 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 N4 107.5(11) . . ?
C11 C10 H10 126.3 . . ?
N4 C10 H10 126.3 . . ?
C10 C11 N3 107.3(11) . . ?
C10 C11 H11 126.4 . . ?
N3 C11 H11 126.4 . . ?
C12 N3 C11 107.5(9) . . ?
C12 N3 C7 126.1(10) . . ?
C11 N3 C7 126.3(10) . . ?
N4 C12 N3 109.5(9) . . ?
N4 C12 H12 125.2 . . ?
N3 C12 H12 125.2 . . ?
C12 N4 C10 108.2(11) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N6 106.7(10) . . ?
C16 C15 H15 126.7 . . ?
N6 C15 H15 126.7 . . ?
C15 C16 N5 110.2(11) . . ?
C15 C16 H16 124.9 . . ?
N5 C16 H16 124.9 . . ?
C17 N5 C16 104.8(10) . . ?
C17 N5 Cu1 131.4(12) . . ?
C16 N5 Cu1 123.8(11) . . ?
N5 C17 N6 111.7(10) . . ?
N5 C17 H17 124.1 . . ?
N6 C17 H17 124.1 . . ?
C17 N6 C15 106.6(9) . . ?
C17 N6 C18 128.0(11) . . ?
C15 N6 C18 125.4(9) . . ?
C19 C18 C23 123.6(9) . . ?
C19 C18 N6 120.0(10) . . ?
C23 C18 N6 116.3(9) . . ?
C18 C19 C20 115.5(10) . . ?
C18 C19 C28 124.7(9) . . ?
C20 C19 C28 119.6(10) . . ?
C21 C20 C19 120.8(10) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 123.0(10) . . ?
C20 C21 N7 117.7(9) . . ?
C22 C21 N7 119.2(9) . . ?
C23 C22 C21 116.7(10) . . ?
C23 C22 C27 119.0(10) . . ?
C21 C22 C27 124.3(9) . . ?
C22 C23 C18 120.3(10) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C25 C24 N8 107.7(11) . . ?
C25 C24 H24 126.1 . . ?
N8 C24 H24 126.1 . . ?
C24 C25 N7 107.5(10) . . ?
C24 C25 H25 126.2 . . ?
N7 C25 H25 126.2 . . ?
C26 N7 C25 107.1(9) . . ?
C26 N7 C21 125.4(11) . . ?
C25 N7 C21 127.3(10) . . ?
N8 C26 N7 109.9(9) . . ?
N8 C26 H26 125.0 . . ?
N7 C26 H26 125.0 . . ?
C26 N8 C24 107.7(10) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C28 H28A 109.5 . . ?
C19 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C19 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N10 107.0(4) . . ?
C30 C29 H29 126.5 . . ?
N10 C29 H29 126.5 . . ?
C29 C30 N9 109.4(4) . . ?
C29 C30 H30 125.3 . . ?
N9 C30 H30 125.3 . . ?
C31 N9 C30 105.8(3) . . ?
C31 N9 Cu2 124.7(3) . . ?
C30 N9 Cu2 129.5(3) . . ?
N9 C31 N10 111.6(4) . . ?
N9 C31 H31 124.2 . . ?
N10 C31 H31 124.2 . . ?
C31 N10 C29 106.2(3) . . ?
C31 N10 C32 125.1(3) . . ?
C29 N10 C32 128.6(3) . . ?
C34 C32 C33 121.1(3) . . ?
C34 C32 N10 118.8(3) . . ?
C33 C32 N10 119.9(4) . . ?
C32 C33 C34 118.9(4) . 2_576 ?
C32 C33 C35B 132.0(4) . . ?
C34 C33 C35B 109.1(4) 2_576 . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 2_576 . ?
C32 C34 C33 120.0(3) . 2_576 ?
C32 C34 C35A 134.7(5) . . ?
C33 C34 C35A 105.2(5) 2_576 . ?
C32 C34 H34 120.0 . . ?
C33 C34 H34 120.0 2_576 . ?
C37 C36 N12 106.4(3) . . ?
C37 C36 H36 126.8 . . ?
N12 C36 H36 126.8 . . ?
C36 C37 N11 109.4(3) . . ?
C36 C37 H37 125.3 . . ?
N11 C37 H37 125.3 . . ?
C38 N11 C37 106.6(3) . . ?
C38 N11 Cu2 126.4(2) . . ?
C37 N11 Cu2 125.4(2) . . ?
N11 C38 N12 110.5(3) . . ?
N11 C38 H38 124.7 . . ?
N12 C38 H38 124.7 . . ?
C38 N12 C36 107.1(3) . . ?
C38 N12 C39 126.1(3) . . ?
C36 N12 C39 126.6(3) . . ?
C41 C39 C40 121.7(3) . . ?
C41 C39 N12 119.2(3) . . ?
C40 C39 N12 119.1(3) . . ?
C39 C40 C41 118.8(3) . 2_567 ?
C39 C40 C42A 128.5(4) . . ?
C41 C40 C42A 112.6(4) 2_567 . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 2_567 . ?
C39 C41 C40 119.6(3) . 2_567 ?
C39 C41 C42B 129.5(4) . . ?
C40 C41 C42B 110.8(5) 2_567 . ?
C39 C41 H41 120.2 . . ?
C40 C41 H41 120.2 2_567 . ?
C34 C35A H35A 109.5 . . ?
C34 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C40 C42A H42A 109.5 . . ?
C40 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 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 N5 1.965(14) . ?
Cu1 N1 1.995(16) . ?
Cu1 F1 2.3634(19) 2_666 ?
Cu1 F1 2.3634(19) . ?
Cu2 N11 1.995(2) 2_566 ?
Cu2 N11 1.995(2) . ?
Cu2 N9 1.999(3) . ?
Cu2 N9 1.999(3) 2_566 ?
Cu2 F2 2.475(2) . ?
Si1 F6A 1.662(9) . ?
Si1 F4A 1.669(13) . ?
Si1 F3 1.677(3) . ?
Si1 F1 1.682(2) . ?
Si1 F5 1.685(3) . ?
Si1 F2 1.696(2) . ?
Si1 F4B 1.74(3) . ?
Si1 F6B 1.745(18) . ?
C1 C2 1.350(10) . ?
C1 N2 1.370(11) . ?
C1 H1 0.9300 . ?
C2 N1 1.383(12) . ?
C2 H2 0.9300 . ?
N1 C3 1.317(12) . ?
C3 N2 1.343(12) . ?
C3 H3 0.9300 . ?
N2 C4 1.437(14) . ?
C4 C9 1.372(14) . ?
C4 C5 1.388(14) . ?
C5 C6 1.388(15) . ?
C5 C14 1.528(16) . ?
C6 C7 1.369(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(15) . ?
C7 N3 1.452(14) . ?
C8 C9 1.405(15) . ?
C8 C13 1.521(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.352(10) . ?
C10 N4 1.367(12) . ?
C10 H10 0.9300 . ?
C11 N3 1.377(11) . ?
C11 H11 0.9300 . ?
N3 C12 1.335(12) . ?
C12 N4 1.323(12) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.333(10) . ?
C15 N6 1.362(11) . ?
C15 H15 0.9300 . ?
C16 N5 1.381(12) . ?
C16 H16 0.9300 . ?
N5 C17 1.308(12) . ?
C17 N6 1.351(12) . ?
C17 H17 0.9300 . ?
N6 C18 1.450(13) . ?
C18 C19 1.374(14) . ?
C18 C23 1.384(15) . ?
C19 C20 1.410(14) . ?
C19 C28 1.527(15) . ?
C20 C21 1.366(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(14) . ?
C21 N7 1.441(14) . ?
C22 C23 1.381(14) . ?
C22 C27 1.523(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.332(10) . ?
C24 N8 1.367(12) . ?
C24 H24 0.9300 . ?
C25 N7 1.375(11) . ?
C25 H25 0.9300 . ?
N7 C26 1.326(12) . ?
C26 N8 1.314(11) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.351(5) . ?
C29 N10 1.355(6) . ?
C29 H29 0.9300 . ?
C30 N9 1.354(6) . ?
C30 H30 0.9300 . ?
N9 C31 1.310(4) . ?
C31 N10 1.345(5) . ?
C31 H31 0.9300 . ?
N10 C32 1.443(4) . ?
C32 C34 1.371(5) . ?
C32 C33 1.378(5) . ?
C33 C34 1.388(5) 2_576 ?
C33 C35B 1.559(8) . ?
C33 H33 0.9300 . ?
C34 C35A 1.562(10) . ?
C34 H34 0.9300 . ?
C36 C37 1.342(5) . ?
C36 N12 1.374(4) . ?
C36 H36 0.9300 . ?
C37 N11 1.366(5) . ?
C37 H37 0.9300 . ?
N11 C38 1.313(4) . ?
C38 N12 1.345(4) . ?
C38 H38 0.9300 . ?
N12 C39 1.441(4) . ?
C39 C41 1.370(5) . ?
C39 C40 1.379(5) . ?
C40 C41 1.383(5) 2_567 ?
C40 C42A 1.558(7) . ?
C40 H40 0.9300 . ?
C41 C42B 1.551(9) . ?
C41 H41 0.9300 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 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
C30 H30 F5 0.93 2.49 3.409(5) 171.5 . yes
C31 H31 F2 0.93 2.49 3.102(5) 123.1 2_566 yes
C31 H31 F3 0.93 2.39 3.269(6) 157.2 2_566 yes
C38 H38 F2 0.93 2.53 3.103(4) 119.9 . 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
F4A Si1 F1 Cu1 -19.4(9) . . . . ?
F3 Si1 F1 Cu1 -105.8(5) . . . . ?
F5 Si1 F1 Cu1 75.5(5) . . . . ?
F2 Si1 F1 Cu1 165.0(5) . . . . ?
F4B Si1 F1 Cu1 -7(2) . . . . ?
F6B Si1 F1 Cu1 68(3) . . . . ?
N2 C1 C2 N1 -0.2(4) . . . . ?
C1 C2 N1 C3 -0.3(4) . . . . ?
C1 C2 N1 Cu1 -168.3(11) . . . . ?
C2 N1 C3 N2 0.8(7) . . . . ?
Cu1 N1 C3 N2 170.4(9) . . . . ?
N1 C3 N2 C1 -0.9(9) . . . . ?
N1 C3 N2 C4 177.5(9) . . . . ?
C2 C1 N2 C3 0.6(7) . . . . ?
C2 C1 N2 C4 -177.7(9) . . . . ?
C3 N2 C4 C9 -125.7(11) . . . . ?
C1 N2 C4 C9 52.4(13) . . . . ?
C3 N2 C4 C5 57.2(13) . . . . ?
C1 N2 C4 C5 -124.7(10) . . . . ?
C9 C4 C5 C6 3.5(16) . . . . ?
N2 C4 C5 C6 -179.5(10) . . . . ?
C9 C4 C5 C14 -175.4(12) . . . . ?
N2 C4 C5 C14 1.6(17) . . . . ?
C4 C5 C6 C7 -1.4(16) . . . . ?
C14 C5 C6 C7 177.6(12) . . . . ?
C5 C6 C7 C8 -1.2(17) . . . . ?
C5 C6 C7 N3 178.9(10) . . . . ?
C6 C7 C8 C9 1.8(16) . . . . ?
N3 C7 C8 C9 -178.4(9) . . . . ?
C6 C7 C8 C13 178.4(12) . . . . ?
N3 C7 C8 C13 -1.8(18) . . . . ?
C5 C4 C9 C8 -3.1(17) . . . . ?
N2 C4 C9 C8 179.9(10) . . . . ?
C7 C8 C9 C4 0.4(16) . . . . ?
C13 C8 C9 C4 -176.5(12) . . . . ?
N4 C10 C11 N3 -0.1(4) . . . . ?
C10 C11 N3 C12 -0.1(4) . . . . ?
C10 C11 N3 C7 -177.1(9) . . . . ?
C6 C7 N3 C12 130.0(10) . . . . ?
C8 C7 N3 C12 -49.8(13) . . . . ?
C6 C7 N3 C11 -53.5(12) . . . . ?
C8 C7 N3 C11 126.6(10) . . . . ?
C11 N3 C12 N4 0.3(7) . . . . ?
C7 N3 C12 N4 177.3(9) . . . . ?
N3 C12 N4 C10 -0.4(9) . . . . ?
C11 C10 N4 C12 0.3(7) . . . . ?
N6 C15 C16 N5 -3.0(14) . . . . ?
C15 C16 N5 C17 2.5(15) . . . . ?
C15 C16 N5 Cu1 -178.2(9) . . . . ?
C16 N5 C17 N6 -1.0(15) . . . . ?
Cu1 N5 C17 N6 179.8(10) . . . . ?
N5 C17 N6 C15 -0.8(14) . . . . ?
N5 C17 N6 C18 -179.7(11) . . . . ?
C16 C15 N6 C17 2.3(13) . . . . ?
C16 C15 N6 C18 -178.7(11) . . . . ?
C17 N6 C18 C19 -120.8(13) . . . . ?
C15 N6 C18 C19 60.5(13) . . . . ?
C17 N6 C18 C23 62.0(14) . . . . ?
C15 N6 C18 C23 -116.7(11) . . . . ?
C23 C18 C19 C20 -4.1(15) . . . . ?
N6 C18 C19 C20 178.9(9) . . . . ?
C23 C18 C19 C28 -179.5(10) . . . . ?
N6 C18 C19 C28 3.5(15) . . . . ?
C18 C19 C20 C21 3.2(15) . . . . ?
C28 C19 C20 C21 178.8(10) . . . . ?
C19 C20 C21 C22 -0.9(16) . . . . ?
C19 C20 C21 N7 -177.5(9) . . . . ?
C20 C21 C22 C23 -0.7(15) . . . . ?
N7 C21 C22 C23 175.9(9) . . . . ?
C20 C21 C22 C27 176.5(11) . . . . ?
N7 C21 C22 C27 -7.0(16) . . . . ?
C21 C22 C23 C18 -0.2(15) . . . . ?
C27 C22 C23 C18 -177.5(10) . . . . ?
C19 C18 C23 C22 2.8(16) . . . . ?
N6 C18 C23 C22 179.8(9) . . . . ?
N8 C24 C25 N7 -0.9(15) . . . . ?
C24 C25 N7 C26 0.3(14) . . . . ?
C24 C25 N7 C21 -175.5(11) . . . . ?
C20 C21 N7 C26 -54.6(14) . . . . ?
C22 C21 N7 C26 128.6(12) . . . . ?
C20 C21 N7 C25 120.4(12) . . . . ?
C22 C21 N7 C25 -56.3(14) . . . . ?
C25 N7 C26 N8 0.5(14) . . . . ?
C21 N7 C26 N8 176.4(10) . . . . ?
N7 C26 N8 C24 -1.0(15) . . . . ?
C25 C24 N8 C26 1.2(16) . . . . ?
N10 C29 C30 N9 -0.3(6) . . . . ?
C29 C30 N9 C31 -0.2(6) . . . . ?
C29 C30 N9 Cu2 179.8(3) . . . . ?
C30 N9 C31 N10 0.6(5) . . . . ?
Cu2 N9 C31 N10 -179.4(2) . . . . ?
N9 C31 N10 C29 -0.8(5) . . . . ?
N9 C31 N10 C32 -177.5(3) . . . . ?
C30 C29 N10 C31 0.6(5) . . . . ?
C30 C29 N10 C32 177.2(4) . . . . ?
C31 N10 C32 C34 -42.5(5) . . . . ?
C29 N10 C32 C34 141.5(5) . . . . ?
C31 N10 C32 C33 132.8(4) . . . . ?
C29 N10 C32 C33 -43.2(6) . . . . ?
C34 C32 C33 C34 0.7(6) . . . 2_576 ?
N10 C32 C33 C34 -174.6(3) . . . 2_576 ?
C34 C32 C33 C35B -177.5(3) . . . . ?
N10 C32 C33 C35B 7.3(6) . . . . ?
C33 C32 C34 C33 -0.7(6) . . . 2_576 ?
N10 C32 C34 C33 174.6(3) . . . 2_576 ?
C33 C32 C34 C35A 177.4(3) . . . . ?
N10 C32 C34 C35A -7.4(6) . . . . ?
N12 C36 C37 N11 0.2(5) . . . . ?
C36 C37 N11 C38 -0.2(5) . . . . ?
C36 C37 N11 Cu2 166.1(3) . . . . ?
C37 N11 C38 N12 0.1(5) . . . . ?
Cu2 N11 C38 N12 -166.1(3) . . . . ?
N11 C38 N12 C36 0.0(5) . . . . ?
N11 C38 N12 C39 175.8(3) . . . . ?
C37 C36 N12 C38 -0.2(5) . . . . ?
C37 C36 N12 C39 -175.9(4) . . . . ?
C38 N12 C39 C41 132.3(4) . . . . ?
C36 N12 C39 C41 -52.7(6) . . . . ?
C38 N12 C39 C40 -49.2(6) . . . . ?
C36 N12 C39 C40 125.8(4) . . . . ?
C41 C39 C40 C41 -0.4(7) . . . 2_567 ?
N12 C39 C40 C41 -178.8(4) . . . 2_567 ?
C41 C39 C40 C42A 175.3(6) . . . . ?
N12 C39 C40 C42A -3.2(8) . . . . ?
C40 C39 C41 C40 0.4(7) . . . 2_567 ?
N12 C39 C41 C40 178.8(4) . . . 2_567 ?
C40 C39 C41 C42B 175.2(9) . . . . ?
N12 C39 C41 C42B -6.4(11) . . . . ?
