# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_SIFSIX-bidmb-Cu
_database_code_depnum_ccdc_archive 'CCDC 2350654'
loop_
_audit_author_name
_audit_author_address
'Baiqiao Song'
;university of limerick
Ireland
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        SIFSIX-bidmb-Cu
_chemical_formula_moiety         'C14 H14 Cu0.5 F6 N4 Si, C14 H14 Cu0.5 N4'
_chemical_formula_sum            'C28 H28 Cu F6 N8 Si'
_chemical_formula_weight         682.21
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7494(5)
_cell_length_b                   13.2904(6)
_cell_length_c                   13.4525(5)
_cell_angle_alpha                107.3570(10)
_cell_angle_beta                 101.7380(10)
_cell_angle_gamma                118.1650(10)
_cell_volume                     1750.18(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.115
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0336 before and 0.0288 after correction. The Ratio of minimum to maximum transmission is 0.9513. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_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       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16744
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         3.047
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6932
_reflns_number_total             7915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+0.8219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C15(H15),
 C16(H16), C17(H17), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.01197(6) Uani 1 2 d S T P . .
Si1 Si 0.34839(4) 0.59452(4) 0.71420(3) 0.01841(9) Uani 1 1 d . . . . .
F1 F 0.20994(9) 0.55702(9) 0.61954(7) 0.02329(19) Uani 1 1 d . . . . .
F2 F 0.38213(9) 0.53581(9) 0.60552(7) 0.02247(19) Uani 1 1 d . . . . .
F3 F 0.48645(9) 0.62972(10) 0.80769(8) 0.0305(2) Uani 1 1 d . . . . .
F4 F 0.43210(10) 0.74037(9) 0.71799(9) 0.0336(2) Uani 1 1 d . . . . .
F5 F 0.26574(10) 0.44954(11) 0.71017(9) 0.0368(3) Uani 1 1 d . . . . .
F6 F 0.31710(11) 0.65614(13) 0.82320(8) 0.0474(3) Uani 1 1 d . . . . .
N1 N 0.67356(11) 0.65888(11) 0.61440(10) 0.0149(2) Uani 1 1 d . . . . .
N2 N 0.51800(11) 0.39472(11) 0.57223(10) 0.0158(2) Uani 1 1 d . . . . .
N3 N 0.84235(12) 0.82341(12) 0.76985(10) 0.0202(3) Uani 1 1 d . . . . .
N4 N 0.50696(13) 0.22431(12) 0.56977(11) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.52084(14) 0.29697(13) 0.51501(13) 0.0176(3) Uani 1 1 d . . . . .
H1 H 0.531178 0.280103 0.445190 0.021 Uiso 1 1 calc R . . . .
C2 C 0.50164(14) 0.38485(14) 0.66802(13) 0.0198(3) Uani 1 1 d . . . . .
H2 H 0.495466 0.442088 0.724796 0.024 Uiso 1 1 calc R . . . .
C3 C 0.72209(14) 0.71525(14) 0.72646(12) 0.0179(3) Uani 1 1 d . . . . .
H3 H 0.678369 0.684012 0.770756 0.022 Uiso 1 1 calc R . . . .
C4 C 0.87126(15) 0.83653(15) 0.67944(13) 0.0246(3) Uani 1 1 d . . . . .
H4 H 0.949252 0.903863 0.683380 0.030 Uiso 1 1 calc R . . . .
C5 C 0.95785(15) 1.07069(15) 1.06135(13) 0.0230(3) Uani 1 1 d . . . . .
C6 C 0.76628(14) 0.73423(15) 0.58370(13) 0.0203(3) Uani 1 1 d . . . . .
H6 H 0.757928 0.717199 0.507710 0.024 Uiso 1 1 calc R . . . .
C7 C 0.92472(14) 0.91315(14) 0.88816(12) 0.0217(3) Uani 1 1 d . . . . .
C8 C 0.49579(16) 0.28032(15) 0.66802(14) 0.0228(3) Uani 1 1 d . . . . .
H8 H 0.485990 0.251379 0.724254 0.027 Uiso 1 1 calc R . . . .
C9 C 0.88324(15) 0.98127(15) 0.94674(13) 0.0240(3) Uani 1 1 d . . . . .
H9 H 0.802487 0.966745 0.908067 0.029 Uiso 1 1 calc R . . . .
C10 C 0.50210(15) 0.10899(14) 0.53174(14) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.41249(17) -0.10160(16) 0.39420(15) 0.0290(4) Uani 1 1 d . . . . .
H11 H 0.352369 -0.173052 0.321296 0.035 Uiso 1 1 calc R . . . .
C12 C 0.91266(17) 1.14596(17) 1.12377(14) 0.0311(4) Uani 1 1 d . . . . .
H12A H 0.862594 1.100840 1.160750 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.857478 1.154585 1.069365 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.988561 1.231337 1.181722 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.41234(17) 0.00818(16) 0.42381(15) 0.0294(4) Uani 1 1 d . . . . .
C14 C 0.3156(2) 0.0119(2) 0.3417(2) 0.0656(9) Uani 1 1 d . . . . .
H14A H 0.273356 0.043815 0.381938 0.098 Uiso 1 1 calc GR . . . .
H14B H 0.249527 -0.074673 0.279207 0.098 Uiso 1 1 calc GR . . . .
H14C H 0.361212 0.069077 0.310654 0.098 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.000000 0.500000 0.500000 0.01317(6) Uani 1 2 d S T P . .
N5 N -0.04701(12) 0.52013(12) 0.63408(10) 0.0155(2) Uani 1 1 d . . . . .
N6 N 0.07974(12) 0.68483(12) 0.53989(10) 0.0171(2) Uani 1 1 d . . . . .
N7 N -0.05808(12) 0.50934(13) 0.79154(10) 0.0174(2) Uani 1 1 d . . . . .
N8 N 0.09432(12) 0.85879(12) 0.54760(11) 0.0187(2) Uani 1 1 d . . . . .
C15 C 0.01412(15) 0.73078(14) 0.50981(12) 0.0178(3) Uani 1 1 d . . . . .
H15 H -0.077520 0.680672 0.467174 0.021 Uiso 1 1 calc R . . . .
C16 C -0.16736(14) 0.50145(15) 0.73525(13) 0.0196(3) Uani 1 1 d . . . . .
H16 H -0.234573 0.493194 0.759728 0.023 Uiso 1 1 calc R . . . .
C17 C -0.03453(15) 0.58085(16) 0.98691(13) 0.0207(3) Uani 1 1 d . . . . .
H17 H -0.058856 0.635522 0.976144 0.025 Uiso 1 1 calc R . . . .
C18 C 0.09734(15) 1.05538(14) 0.61129(13) 0.0188(3) Uani 1 1 d . . . . .
C19 C 0.01212(15) 0.52176(15) 0.72752(12) 0.0184(3) Uani 1 1 d . . . . .
H19 H 0.092899 0.530450 0.747258 0.022 Uiso 1 1 calc R . . . .
C20 C -0.02661(14) 0.50345(15) 0.89767(12) 0.0184(3) Uani 1 1 d . . . . .
C21 C -0.15936(14) 0.50788(14) 0.63793(12) 0.0178(3) Uani 1 1 d . . . . .
H21 H -0.221302 0.504482 0.581589 0.021 Uiso 1 1 calc R . . . .
C22 C 0.05119(15) 0.93543(14) 0.52604(13) 0.0180(3) Uani 1 1 d . . . . .
C23 C 0.04356(15) 1.11796(14) 0.58154(13) 0.0190(3) Uani 1 1 d . . . . .
H23 H 0.072899 1.200078 0.636955 0.023 Uiso 1 1 calc R . . . .
C24 C 0.00740(15) 0.42016(15) 0.90775(12) 0.0200(3) Uani 1 1 d . . . . .
C25 C 0.20876(16) 0.78727(15) 0.59941(15) 0.0259(3) Uani 1 1 d . . . . .
H25 H 0.279084 0.782748 0.631466 0.031 Uiso 1 1 calc R . . . .
C26 C 0.21953(16) 0.89550(16) 0.60504(16) 0.0285(4) Uani 1 1 d . . . . .
H26 H 0.297291 0.979620 0.641114 0.034 Uiso 1 1 calc R . . . .
C27 C 0.19464(16) 1.11762(16) 0.73179(14) 0.0265(3) Uani 1 1 d . . . . .
H27A H 0.181390 1.051551 0.756109 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.182712 1.177889 0.782438 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.283182 1.163961 0.735319 0.040 Uiso 1 1 calc GR . . . .
C28 C 0.01491(18) 0.33256(17) 0.81215(14) 0.0268(3) Uani 1 1 d . . . . .
H28A H 0.097827 0.381635 0.806471 0.040 Uiso 1 1 calc GR . . . .
H28B H -0.057500 0.296015 0.740040 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.009284 0.263185 0.827894 0.040 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 F2 2.3748(8) 2_666 ?
Cu1 F2 2.3749(8) . ?
Cu1 N1 1.9971(11) . ?
Cu1 N1 1.9971(11) 2_666 ?
Cu1 N2 1.9944(12) . ?
Cu1 N2 1.9944(12) 2_666 ?
Si1 F1 1.6918(9) . ?
Si1 F2 1.6804(9) . ?
Si1 F3 1.6940(10) . ?
Si1 F4 1.6926(11) . ?
Si1 F5 1.6804(11) . ?
Si1 F6 1.6762(10) . ?
N1 C3 1.3137(19) . ?
N1 C6 1.3779(19) . ?
N2 C1 1.3194(18) . ?
N2 C2 1.3805(19) . ?
N3 C3 1.3463(19) . ?
N3 C4 1.376(2) . ?
N3 C7 1.4364(19) . ?
N4 C1 1.3500(18) . ?
N4 C8 1.382(2) . ?
N4 C10 1.4297(18) . ?
C2 C8 1.356(2) . ?
C4 C6 1.354(2) . ?
C5 C7 1.394(2) 2_777 ?
C5 C9 1.392(2) . ?
C5 C12 1.509(2) . ?
C7 C9 1.384(2) . ?
C10 C11 1.380(2) 2_656 ?
C10 C13 1.389(2) . ?
C11 C13 1.394(2) . ?
C13 C14 1.510(2) . ?
Cu2 N5 1.9969(11) . ?
Cu2 N5 1.9969(11) 2_566 ?
Cu2 N6 1.9974(12) 2_566 ?
Cu2 N6 1.9974(12) . ?
N5 C19 1.3159(18) . ?
N5 C21 1.3769(18) . ?
N6 C15 1.3148(18) . ?
N6 C25 1.378(2) . ?
N7 C16 1.3825(18) . ?
N7 C19 1.3525(18) . ?
N7 C20 1.4382(17) . ?
N8 C15 1.3523(19) . ?
N8 C22 1.4366(18) . ?
N8 C26 1.386(2) . ?
C16 C21 1.358(2) . ?
C17 C20 1.386(2) . ?
C17 C24 1.394(2) 2_567 ?
C18 C22 1.397(2) . ?
C18 C23 1.396(2) . ?
C18 C27 1.505(2) . ?
C20 C24 1.397(2) . ?
C22 C23 1.387(2) 2_576 ?
C24 C28 1.510(2) . ?
C25 C26 1.356(2) . ?

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
F2 Cu1 F2 180.0 2_666 . ?
N1 Cu1 F2 84.96(4) . 2_666 ?
N1 Cu1 F2 95.04(4) . . ?
N1 Cu1 F2 84.96(4) 2_666 . ?
N1 Cu1 F2 95.03(4) 2_666 2_666 ?
N1 Cu1 N1 180.0 . 2_666 ?
N2 Cu1 F2 89.88(4) . . ?
N2 Cu1 F2 89.88(4) 2_666 2_666 ?
N2 Cu1 F2 90.12(4) 2_666 . ?
N2 Cu1 F2 90.12(4) . 2_666 ?
N2 Cu1 N1 87.15(5) . 2_666 ?
N2 Cu1 N1 92.85(5) . . ?
N2 Cu1 N1 92.85(5) 2_666 2_666 ?
N2 Cu1 N1 87.15(5) 2_666 . ?
N2 Cu1 N2 180.0 2_666 . ?
F1 Si1 F3 179.08(6) . . ?
F1 Si1 F4 90.20(5) . . ?
F2 Si1 F1 89.70(5) . . ?
F2 Si1 F3 89.66(5) . . ?
F2 Si1 F4 89.16(5) . . ?
F2 Si1 F5 90.59(5) . . ?
F4 Si1 F3 90.45(6) . . ?
F5 Si1 F1 89.93(5) . . ?
F5 Si1 F3 89.42(5) . . ?
F5 Si1 F4 179.72(6) . . ?
F6 Si1 F1 90.61(5) . . ?
F6 Si1 F2 178.83(7) . . ?
F6 Si1 F3 90.05(5) . . ?
F6 Si1 F4 89.71(7) . . ?
F6 Si1 F5 90.54(7) . . ?
Si1 F2 Cu1 161.15(5) . . ?
C3 N1 Cu1 130.56(10) . . ?
C3 N1 C6 106.69(12) . . ?
C6 N1 Cu1 122.71(10) . . ?
C1 N2 Cu1 120.28(10) . . ?
C1 N2 C2 106.83(12) . . ?
C2 N2 Cu1 131.41(10) . . ?
C3 N3 C4 107.47(12) . . ?
C3 N3 C7 127.11(13) . . ?
C4 N3 C7 125.36(13) . . ?
C1 N4 C8 107.57(12) . . ?
C1 N4 C10 126.14(13) . . ?
C8 N4 C10 126.29(13) . . ?
N2 C1 N4 110.37(13) . . ?
C8 C2 N2 109.03(13) . . ?
N1 C3 N3 110.63(13) . . ?
C6 C4 N3 106.26(13) . . ?
C7 C5 C12 123.41(14) 2_777 . ?
C9 C5 C7 115.96(14) . 2_777 ?
C9 C5 C12 120.62(15) . . ?
C4 C6 N1 108.95(13) . . ?
C5 C7 N3 119.51(14) 2_777 . ?
C9 C7 N3 117.57(14) . . ?
C9 C7 C5 122.92(14) . 2_777 ?
C2 C8 N4 106.20(13) . . ?
C7 C9 C5 121.12(15) . . ?
C11 C10 N4 117.94(14) 2_656 . ?
C11 C10 C13 122.00(14) 2_656 . ?
C13 C10 N4 120.05(14) . . ?
C10 C11 C13 121.60(16) 2_656 . ?
C10 C13 C11 116.40(15) . . ?
C10 C13 C14 123.39(15) . . ?
C11 C13 C14 120.19(16) . . ?
N5 Cu2 N5 180.00(3) . 2_566 ?
N5 Cu2 N6 88.70(5) . 2_566 ?
N5 Cu2 N6 88.70(5) 2_566 . ?
N5 Cu2 N6 91.30(5) 2_566 2_566 ?
N5 Cu2 N6 91.29(5) . . ?
N6 Cu2 N6 180.00(4) 2_566 . ?
C19 N5 Cu2 124.72(10) . . ?
C19 N5 C21 106.90(11) . . ?
C21 N5 Cu2 127.10(9) . . ?
C15 N6 Cu2 124.39(11) . . ?
C15 N6 C25 106.51(12) . . ?
C25 N6 Cu2 129.09(10) . . ?
C16 N7 C20 126.05(12) . . ?
C19 N7 C16 107.27(12) . . ?
C19 N7 C20 126.67(12) . . ?
C15 N8 C22 123.89(13) . . ?
C15 N8 C26 106.92(12) . . ?
C26 N8 C22 129.17(13) . . ?
N6 C15 N8 111.05(13) . . ?
C21 C16 N7 106.23(12) . . ?
C20 C17 C24 121.12(14) . 2_567 ?
C22 C18 C27 125.05(13) . . ?
C23 C18 C22 116.24(14) . . ?
C23 C18 C27 118.66(14) . . ?
N5 C19 N7 110.57(12) . . ?
C17 C20 N7 117.35(13) . . ?
C17 C20 C24 122.20(13) . . ?
C24 C20 N7 120.43(13) . . ?
C16 C21 N5 109.02(12) . . ?
C18 C22 N8 121.57(13) . . ?
C23 C22 N8 116.95(13) 2_576 . ?
C23 C22 C18 121.39(13) 2_576 . ?
C22 C23 C18 122.36(14) 2_576 . ?
C17 C24 C20 116.68(13) 2_567 . ?
C17 C24 C28 119.38(14) 2_567 . ?
C20 C24 C28 123.93(13) . . ?
C26 C25 N6 109.31(14) . . ?
C25 C26 N8 106.22(14) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.399 1.000 397 118 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SIFSIX-bidmb-Cu_act
_database_code_depnum_ccdc_archive 'CCDC 2350655'
loop_
_audit_author_name
_audit_author_address
'Baiqiao Song'
;university of limerick
Ireland
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            SIFSIX-bidmb-Cu_act
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cu F6 N8 Si'
_chemical_formula_sum            'C28 H28 Cu F6 N8 Si'
_chemical_formula_weight         687.69

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5516(7)
_cell_length_b                   13.1903(7)
_cell_length_c                   13.4732(7)
_cell_angle_alpha                61.077(3)
_cell_angle_beta                 77.461(3)
_cell_angle_gamma                62.358(3)
_cell_volume                     1729.48(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.67

_exptl_crystal_description       Block
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40059
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.832
_diffrn_reflns_theta_max         25.787
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6606
_reflns_number_gt                4993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+1.4460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6606
_refine_ls_number_parameters     675
_refine_ls_number_restraints     1437
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.02216(15) Uani 1 2 d S U P . .
Cu2 Cu 0.000000 0.500000 0.500000 0.03665(18) Uani 1 2 d S U P . .
Si1 Si 0.26463(9) 0.38190(11) 0.71473(9) 0.0510(3) Uani 1 1 d . U . . .
F1 F 0.35254(18) 0.4347(2) 0.60498(18) 0.0505(6) Uani 1 1 d . U . . .
F2 F 0.2062(2) 0.5248(3) 0.7153(2) 0.0715(7) Uani 1 1 d . U . . .
F3 F 0.15816(18) 0.4429(2) 0.61599(17) 0.0518(6) Uani 1 1 d . U . . .
F4 F 0.3246(3) 0.2441(2) 0.7022(3) 0.0835(9) Uani 1 1 d . U . . .
C29 C 0.0296(3) 0.8905(3) 0.0990(3) 0.0415(8) Uani 1 1 d . U . . .
C36 C 0.3818(3) 0.0868(3) 0.4791(3) 0.0446(9) Uani 1 1 d D U . . .
C37 C 0.4292(3) 0.0231(4) 0.5867(4) 0.0523(10) Uani 1 1 d . U . . .
H37A H 0.381035 0.038503 0.645364 0.063 Uiso 0.587(11) 1 calc R U P A 5
C38 C 0.4511(4) 0.0640(4) 0.3924(4) 0.0541(10) Uani 1 1 d . U . . .
H38A H 0.418324 0.106399 0.320047 0.065 Uiso 0.413(11) 1 calc R U P A 6
C39A C 0.4158(7) 0.1101(7) 0.2749(5) 0.068(3) Uani 0.587(11) 1 d D U P A 5
H39A H 0.398872 0.048122 0.271123 0.102 Uiso 0.516(2) 1 calc R U P B 5
H39B H 0.480299 0.122520 0.224398 0.102 Uiso 0.516(2) 1 calc R U P B 5
H39C H 0.345299 0.189508 0.253047 0.102 Uiso 0.516(2) 1 calc R U P B 5
C1 C 0.5320(8) 0.6503(10) 0.5900(8) 0.036(2) Uani 0.508(2) 1 d D U P B -1
H1 H 0.549495 0.702438 0.517959 0.043 Uiso 0.508(2) 1 calc R U P B -1
C2 C 0.5264(8) 0.6624(8) 0.6839(7) 0.045(2) Uani 0.508(2) 1 d D U P B -1
H2 H 0.536569 0.725119 0.689179 0.054 Uiso 0.508(2) 1 calc R U P B -1
N2 N 0.5029(7) 0.5646(8) 0.7709(6) 0.0380(18) Uani 0.508(2) 1 d D U P B -1
C3 C 0.4913(11) 0.4984(11) 0.7266(11) 0.031(3) Uani 0.508(2) 1 d D U P B -1
H3 H 0.474088 0.427364 0.767784 0.037 Uiso 0.508(2) 1 calc R U P B -1
N1 N 0.5079(10) 0.5485(12) 0.6168(11) 0.024(2) Uani 0.508(2) 1 d D U P B -1
C4 C 0.4868(10) 0.5426(9) 0.8876(8) 0.0381(18) Uani 0.508(2) 1 d . U P B -1
C5 C 0.3771(9) 0.5489(10) 0.9352(8) 0.047(2) Uani 0.508(2) 1 d . U P B -1
H5 H 0.316711 0.566181 0.892144 0.056 Uiso 0.508(2) 1 calc R U P B -1
C9 C 0.5808(10) 0.5215(10) 0.9445(8) 0.047(2) Uani 0.508(2) 1 d . U P B -1
C13 C 0.7030(11) 0.5088(14) 0.8986(11) 0.072(3) Uani 0.508(2) 1 d . U P B -1
H13A H 0.733110 0.450594 0.868352 0.109 Uiso 0.508(2) 1 calc R U P B -1
H13B H 0.753594 0.480109 0.956656 0.109 Uiso 0.508(2) 1 calc R U P B -1
H13C H 0.698572 0.587758 0.842158 0.109 Uiso 0.508(2) 1 calc R U P B -1
C10 C 0.4153(10) 0.3862(11) 1.4082(8) 0.048(3) Uani 0.508(2) 1 d D U P B -1
H10 H 0.400517 0.332125 1.480615 0.058 Uiso 0.508(2) 1 calc R U P B -1
C11 C 0.3997(11) 0.3903(10) 1.3101(7) 0.061(3) Uani 0.508(2) 1 d D U P B -1
H11 H 0.370354 0.341294 1.302482 0.073 Uiso 0.508(2) 1 calc R U P B -1
N3 N 0.4349(8) 0.4792(8) 1.2244(6) 0.0434(19) Uani 0.508(2) 1 d D U P B -1
C12 C 0.4700(10) 0.5278(12) 1.2723(11) 0.028(3) Uani 0.508(2) 1 d D U P B -1
H12 H 0.499568 0.589758 1.232772 0.034 Uiso 0.508(2) 1 calc R U P B -1
N4 N 0.4566(10) 0.4758(12) 1.3824(11) 0.024(2) Uani 0.508(2) 1 d D U P B -1
C7 C 0.4486(10) 0.5046(9) 1.1065(7) 0.042(2) Uani 0.508(2) 1 d . U P B -1
C8 C 0.5596(10) 0.5007(10) 1.0582(8) 0.045(2) Uani 0.508(2) 1 d . U P B -1
H8 H 0.619526 0.484392 1.101050 0.054 Uiso 0.508(2) 1 calc R U P B -1
C6 C 0.3551(11) 0.5296(11) 1.0471(8) 0.048(2) Uani 0.508(2) 1 d . U P B -1
C14 C 0.2293(11) 0.5444(16) 1.0931(11) 0.082(4) Uani 0.508(2) 1 d . U P B -1
H14A H 0.217588 0.558807 1.156610 0.123 Uiso 0.508(2) 1 calc R U P B -1
H14B H 0.220986 0.470369 1.113225 0.123 Uiso 0.508(2) 1 calc R U P B -1
H14C H 0.172459 0.613236 1.037707 0.123 Uiso 0.508(2) 1 calc R U P B -1
C24 C -0.3675(12) 1.2146(15) 0.6632(14) 0.033(3) Uani 0.516(2) 1 d D U P B -2
H24 H -0.429067 1.211687 0.715849 0.040 Uiso 0.516(2) 1 calc R U P B -2
C25 C -0.2656(10) 1.1129(10) 0.6648(9) 0.038(3) Uani 0.516(2) 1 d D U P B -2
H25 H -0.243688 1.028275 0.718354 0.045 Uiso 0.516(2) 1 calc R U P B -2
N7 N -0.2008(7) 1.1595(9) 0.5714(8) 0.038(2) Uani 0.516(2) 1 d D U P B -2
C26 C -0.2629(10) 1.2871(10) 0.5184(11) 0.034(3) Uani 0.516(2) 1 d D U P B -2
H26 H -0.237594 1.342024 0.454045 0.041 Uiso 0.516(2) 1 calc R U P B -2
N8 N -0.3654(13) 1.3227(13) 0.5716(16) 0.028(4) Uani 0.516(2) 1 d D U P B -2
C21 C -0.0885(8) 1.0842(10) 0.5350(9) 0.039(2) Uani 0.516(2) 1 d . U P B -2
C22 C -0.0807(9) 1.0999(10) 0.4235(9) 0.043(2) Uani 0.516(2) 1 d . U P B -2
C23 C 0.0312(9) 1.0200(9) 0.3960(9) 0.044(2) Uani 0.516(2) 1 d . U P B -2
H23 H 0.042824 1.024910 0.323485 0.053 Uiso 0.516(2) 1 calc R U P B -2
C27 C -0.1811(13) 1.1876(17) 0.3367(15) 0.074(5) Uani 0.516(2) 1 d . U P B -2
H27A H -0.252067 1.181096 0.370503 0.110 Uiso 0.516(2) 1 calc R U P B -2
H27B H -0.162150 1.164423 0.277752 0.110 Uiso 0.516(2) 1 calc R U P B -2
H27C H -0.191050 1.271289 0.308191 0.110 Uiso 0.516(2) 1 calc R U P B -2
C26A C 0.1695(12) 0.6093(11) 0.3512(10) 0.028(3) Uani 0.378(5) 1 d D U P C 3
H26A H 0.228725 0.555337 0.407417 0.033 Uiso 0.378(5) 1 calc R U P C 3
C27A C 0.1758(12) 0.7044(12) 0.2523(10) 0.035(3) Uani 0.378(5) 1 d D U P C 3
H4 H 0.239903 0.727603 0.227232 0.042 Uiso 0.378(5) 1 calc R U P C 3
N10A N 0.0708(14) 0.7612(13) 0.1948(12) 0.027(3) Uani 0.378(5) 1 d D U P C 3
C28A C 0.0077(16) 0.6917(18) 0.2584(17) 0.022(3) Uani 0.378(5) 1 d D U P C 3
H28A H -0.064052 0.704199 0.235818 0.026 Uiso 0.378(5) 1 calc R U P C 3
N9A N 0.0613(18) 0.604(2) 0.3567(18) 0.024(4) Uani 0.378(5) 1 d D U P C 3
C30A C 0.0524(9) 0.9797(8) 0.0908(7) 0.037(2) Uani 0.378(5) 1 d . U P C 3
H30A H 0.094642 0.962758 0.149851 0.045 Uiso 0.378(5) 1 calc R U P C 3
C31A C -0.0174(8) 0.8996(8) 0.0012(7) 0.036(2) Uani 0.378(5) 1 d . U P C 3
C32A C -0.0345(13) 0.7957(10) -0.0050(9) 0.066(4) Uani 0.378(5) 1 d . U P C 3
H32A H -0.032550 0.811333 -0.080315 0.099 Uiso 0.378(5) 1 calc R U P C 3
H32B H -0.108365 0.795780 0.026079 0.099 Uiso 0.378(5) 1 calc R U P C 3
H32C H 0.026837 0.716713 0.035522 0.099 Uiso 0.378(5) 1 calc R U P C 3
C39B C 0.3781(11) 0.0276(10) 0.6899(5) 0.097(5) Uani 0.413(11) 1 d D U P A 6
H39D H 0.339322 0.111999 0.678551 0.146 Uiso 0.413(11) 1 calc R U P A 6
H39E H 0.438467 -0.018205 0.744301 0.146 Uiso 0.413(11) 1 calc R U P A 6
H39F H 0.322821 -0.008155 0.714610 0.146 Uiso 0.413(11) 1 calc R U P A 6
C15 C 0.3947(12) 0.7925(15) 0.3429(15) 0.036(4) Uani 0.516(2) 1 d D U P B -2
H15 H 0.454999 0.792030 0.288792 0.044 Uiso 0.516(2) 1 calc R U P B -2
C16 C 0.3008(10) 0.8978(12) 0.3448(10) 0.044(3) Uani 0.516(2) 1 d D U P B -2
H16 H 0.284590 0.981907 0.292650 0.053 Uiso 0.516(2) 1 calc R U P B -2
N6 N 0.2341(7) 0.8574(8) 0.4379(9) 0.040(2) Uani 0.516(2) 1 d D U P B -2
C17 C 0.2894(10) 0.7286(10) 0.4893(11) 0.032(3) Uani 0.516(2) 1 d D U P B -2
H17 H 0.262585 0.676609 0.555014 0.038 Uiso 0.516(2) 1 calc R U P B -2
N5 N 0.3872(13) 0.6866(13) 0.4331(17) 0.028(3) Uani 0.516(2) 1 d D U P B -2
C18 C 0.1237(8) 0.9346(9) 0.4753(9) 0.039(2) Uani 0.516(2) 1 d . U P B -2
C19 C 0.1143(10) 0.9244(10) 0.5816(10) 0.045(2) Uani 0.516(2) 1 d . U P B -2
C20 C 0.0064(8) 1.0025(10) 0.6091(9) 0.044(2) Uani 0.516(2) 1 d . U P B -2
H20 H -0.002182 0.999512 0.680636 0.053 Uiso 0.516(2) 1 calc R U P B -2
C28 C 0.2165(15) 0.833(2) 0.6681(18) 0.079(5) Uani 0.516(2) 1 d . U P B -2
H28B H 0.222720 0.750541 0.697892 0.119 Uiso 0.516(2) 1 calc R U P B -2
H28C H 0.201069 0.856889 0.726237 0.119 Uiso 0.516(2) 1 calc R U P B -2
H28D H 0.288213 0.836061 0.633046 0.119 Uiso 0.516(2) 1 calc R U P B -2
C26B C 0.1561(8) 0.6439(8) 0.3733(8) 0.046(2) Uani 0.622(5) 1 d D U P C 4
H26B H 0.210482 0.596518 0.433279 0.056 Uiso 0.622(5) 1 calc R U P C 4
C27B C 0.1591(8) 0.7432(8) 0.2766(7) 0.051(2) Uani 0.622(5) 1 d D U P C 4
H6 H 0.216016 0.776268 0.256598 0.062 Uiso 0.622(5) 1 calc R U P C 4
N10B N 0.0622(9) 0.7868(8) 0.2126(8) 0.036(2) Uani 0.622(5) 1 d D U P C 4
C28B C 0.0023(10) 0.7131(11) 0.2735(10) 0.025(2) Uani 0.622(5) 1 d D U P C 4
H7 H -0.068920 0.724422 0.250895 0.030 Uiso 0.622(5) 1 calc R U P C 4
N9B N 0.0596(12) 0.6230(12) 0.3695(11) 0.032(3) Uani 0.622(5) 1 d D U P C 4
C30B C 0.1153(5) 0.9066(5) 0.0240(5) 0.0471(16) Uani 0.622(5) 1 d . U P C 4
H30B H 0.194348 0.845976 0.042756 0.057 Uiso 0.622(5) 1 calc R U P C 4
C31B C -0.0902(5) 0.9875(6) 0.0828(5) 0.0458(15) Uani 0.622(5) 1 d . U P C 4
C32B C -0.1919(7) 0.9844(8) 0.1682(7) 0.082(3) Uani 0.622(5) 1 d . U P C 4
H32D H -0.249338 1.067314 0.151083 0.123 Uiso 0.622(5) 1 calc R U P C 4
H32E H -0.161318 0.946331 0.240825 0.123 Uiso 0.622(5) 1 calc R U P C 4
H32F H -0.227208 0.937701 0.165013 0.123 Uiso 0.622(5) 1 calc R U P C 4
C33 C 0.0767(4) 0.3160(5) 0.3950(4) 0.0687(13) Uani 1 1 d D U . . .
H33 H 0.004010 0.355422 0.357385 0.082 Uiso 1 1 calc R U . . .
C34 C 0.1734(4) 0.2131(5) 0.3919(4) 0.0699(14) Uani 1 1 d D U . . .
H34 H 0.179992 0.169814 0.351505 0.084 Uiso 1 1 calc R U . . .
N12 N 0.2597(3) 0.1847(3) 0.4593(3) 0.0499(8) Uani 1 1 d D U . . .
C35 C 0.2125(3) 0.2729(3) 0.4998(4) 0.0489(10) Uani 1 1 d D U . . .
H35 H 0.252818 0.276080 0.547866 0.059 Uiso 1 1 calc R U . . .
N11 N 0.1024(2) 0.3532(3) 0.4621(3) 0.0440(7) Uani 1 1 d D U . . .
F7B F 0.163(2) 0.363(4) 0.8211(11) 0.076(5) Uani 0.45(6) 1 d . U P D 10
F5B F 0.360(4) 0.338(5) 0.819(2) 0.068(5) Uani 0.43(9) 1 d . U P D 8
F6A F 0.1847(12) 0.312(2) 0.8146(10) 0.057(3) Uani 0.55(6) 1 d . U P D 9
F5A F 0.3821(14) 0.3143(12) 0.796(2) 0.046(3) Uani 0.57(9) 1 d . U P D 7


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.999(11) . ?
Cu1 N5 2.012(13) . ?
Cu1 F1 2.309(2) . ?
Cu1 F1 2.309(2) 2_666 ?
Cu2 N9A 1.994(18) 2_566 ?
Cu2 N9A 1.994(18) . ?
Cu2 N11 2.006(3) . ?
Cu2 N11 2.006(3) 2_566 ?
Cu2 N9B 2.020(10) 2_566 ?
Cu2 N9B 2.020(10) . ?
Cu2 F3 2.402(2) . ?
Cu2 F3 2.402(2) 2_566 ?
Si1 F5A 1.647(14) . ?
Si1 F6A 1.654(10) . ?
Si1 F2 1.679(3) . ?
Si1 F4 1.694(3) . ?
Si1 F7B 1.700(17) . ?
Si1 F1 1.702(2) . ?
Si1 F3 1.715(2) . ?
Si1 F5B 1.74(2) . ?
C29 C30A 1.286(10) . ?
C29 C30B 1.325(7) . ?
C29 C31B 1.426(7) . ?
C29 N10B 1.452(9) . ?
C29 N10A 1.477(14) . ?
C29 C31A 1.489(10) . ?
C36 C38 1.367(5) . ?
C36 C37 1.376(6) . ?
C36 N12 1.448(4) . ?
C37 C38 1.388(5) 2_656 ?
C37 C39B 1.416(8) . ?
C37 H37A 0.9300 . ?
C38 C39A 1.481(7) . ?
C38 H38A 0.9300 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C1 C2 1.333(10) . ?
C1 N1 1.374(10) . ?
C1 H1 0.9300 . ?
C2 N2 1.366(9) . ?
C2 H2 0.9300 . ?
N2 C3 1.342(10) . ?
N2 C4 1.439(11) . ?
C3 N1 1.311(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(14) . ?
C4 C9 1.393(13) . ?
C5 C6 1.388(12) . ?
C5 H5 0.9300 . ?
C9 C8 1.406(13) . ?
C9 C13 1.486(14) . ?
C13 H13A 0.9301 . ?
C13 H13B 0.9301 . ?
C13 H13C 0.9301 . ?
C10 C11 1.350(10) . ?
C10 N4 1.371(10) . ?
C10 H10 0.9300 . ?
C11 N3 1.361(9) . ?
C11 H11 0.9300 . ?
N3 C12 1.345(10) . ?
N3 C7 1.444(11) . ?
C12 N4 1.309(10) . ?
C12 H12 0.9300 . ?
C7 C6 1.386(14) . ?
C7 C8 1.392(14) . ?
C8 H8 0.9300 . ?
C6 C14 1.524(15) . ?
C14 H14A 0.9301 . ?
C14 H14B 0.9301 . ?
C14 H14C 0.9301 . ?
C24 C25 1.352(10) . ?
C24 N8 1.370(10) . ?
C24 H24 0.9300 . ?
C25 N7 1.377(10) . ?
C25 H25 0.9300 . ?
N7 C26 1.346(10) . ?
N7 C21 1.444(12) . ?
C26 N8 1.324(10) . ?
C26 H26 0.9300 . ?
C21 C20 1.364(13) . ?
C21 C22 1.401(14) . ?
C22 C23 1.414(14) . ?
C22 C27 1.508(15) . ?
C23 C18 1.386(13) . ?
C23 H23 0.9300 . ?
C27 H27A 0.9301 . ?
C27 H27B 0.9301 . ?
C27 H27C 0.9301 . ?
C26A C27A 1.336(11) . ?
C26A N9A 1.376(12) . ?
C26A H26A 0.9300 . ?
C27A N10A 1.366(12) . ?
C27A H4 0.9300 . ?
N10A C28A 1.349(12) . ?
C28A N9A 1.313(12) . ?
C28A H28A 0.9300 . ?
C30A C31A 1.394(11) 2_575 ?
C30A H30A 0.9300 . ?
C31A C32A 1.523(13) . ?
C32A H32A 0.9301 . ?
C32A H32B 0.9301 . ?
C32A H32C 0.9301 . ?
C39B H39D 0.9301 . ?
C39B H39E 0.9301 . ?
C39B H39F 0.9301 . ?
C15 C16 1.349(11) . ?
C15 N5 1.366(10) . ?
C15 H15 0.9300 . ?
C16 N6 1.368(10) . ?
C16 H16 0.9300 . ?
N6 C17 1.350(10) . ?
N6 C18 1.447(12) . ?
C17 N5 1.327(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(15) . ?
C19 C20 1.374(14) . ?
C19 C28 1.521(16) . ?
C20 H20 0.9300 . ?
C28 H28B 0.9301 . ?
C28 H28C 0.9301 . ?
C28 H28D 0.9301 . ?
C26B C27B 1.337(9) . ?
C26B N9B 1.377(9) . ?
C26B H26B 0.9300 . ?
C27B N10B 1.371(9) . ?
C27B H6 0.9300 . ?
N10B C28B 1.349(8) . ?
C28B N9B 1.314(8) . ?
C28B H7 0.9300 . ?
C30B C31B 1.402(8) 2_575 ?
C30B H30B 0.9300 . ?
C31B C32B 1.524(9) . ?
C32B H32D 0.9301 . ?
C32B H32E 0.9301 . ?
C32B H32F 0.9301 . ?
C33 C34 1.351(6) . ?
C33 N11 1.365(6) . ?
C33 H33 0.9300 . ?
C34 N12 1.364(5) . ?
C34 H34 0.9300 . ?
N12 C35 1.355(5) . ?
C35 N11 1.310(4) . ?
C35 H35 0.9300 . ?

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 89.0(4) . . ?
N5 Cu1 F1 94.2(4) . . ?
N1 Cu1 F1 91.0(4) . 2_666 ?
F1 Cu1 F1 180.0 . 2_666 ?
N9A Cu2 N9A 180.0(11) 2_566 . ?
N9A Cu2 N11 94.1(7) 2_566 . ?
N9A Cu2 N11 85.9(7) . . ?
N9A Cu2 N11 85.9(7) 2_566 2_566 ?
N9A Cu2 N11 94.1(7) . 2_566 ?
N11 Cu2 N11 180.0 . 2_566 ?
N11 Cu2 N9B 85.5(5) . 2_566 ?
N11 Cu2 N9B 94.5(5) 2_566 2_566 ?
N11 Cu2 N9B 94.5(5) . . ?
N11 Cu2 N9B 85.5(5) 2_566 . ?
N9B Cu2 N9B 180.0 2_566 . ?
N9A Cu2 F3 85.7(5) 2_566 . ?
N9A Cu2 F3 94.3(5) . . ?
N11 Cu2 F3 90.98(11) . . ?
N11 Cu2 F3 89.02(11) 2_566 . ?
N9B Cu2 F3 91.3(3) 2_566 . ?
N9B Cu2 F3 88.7(3) . . ?
N11 Cu2 F3 89.02(11) . 2_566 ?
N11 Cu2 F3 90.98(11) 2_566 2_566 ?
F3 Cu2 F3 180.0 . 2_566 ?
F5A Si1 F2 97.0(7) . . ?
F6A Si1 F2 101.3(10) . . ?
F5A Si1 F4 85.4(8) . . ?
F6A Si1 F4 82.5(10) . . ?
F2 Si1 F4 175.21(15) . . ?
F2 Si1 F7B 79.5(17) . . ?
F4 Si1 F7B 104.4(17) . . ?
F5A Si1 F1 85.9(8) . . ?
F6A Si1 F1 170.4(10) . . ?
F2 Si1 F1 87.77(13) . . ?
F4 Si1 F1 88.24(14) . . ?
F7B Si1 F1 167.2(17) . . ?
F5A Si1 F3 171.0(10) . . ?
F6A Si1 F3 89.5(4) . . ?
F2 Si1 F3 89.14(13) . . ?
F4 Si1 F3 88.05(14) . . ?
F7B Si1 F3 91.2(5) . . ?
F1 Si1 F3 87.65(11) . . ?
F2 Si1 F5B 83(2) . . ?
F4 Si1 F5B 100(2) . . ?
F1 Si1 F5B 94.5(10) . . ?
F3 Si1 F5B 172(2) . . ?
Si1 F1 Cu1 162.42(14) . . ?
Si1 F3 Cu2 170.50(13) . . ?
C30B C29 C31B 122.1(4) . . ?
C30B C29 N10B 119.5(6) . . ?
C31B C29 N10B 116.7(5) . . ?
C30A C29 N10A 123.6(7) . . ?
C30A C29 C31A 121.9(5) . . ?
N10A C29 C31A 113.2(6) . . ?
C38 C36 C37 120.7(3) . . ?
C38 C36 N12 121.3(4) . . ?
C37 C36 N12 117.9(3) . . ?
C36 C37 C38 119.9(4) . 2_656 ?
C36 C37 C39B 132.0(6) . . ?
C38 C37 C39B 108.0(6) 2_656 . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 2_656 . ?
C36 C38 C37 119.4(4) . 2_656 ?
C36 C38 C39A 129.5(4) . . ?
C37 C38 C39A 110.8(5) 2_656 . ?
C36 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 2_656 . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C2 C1 N1 109.0(8) . . ?
C2 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
C1 C2 N2 106.6(7) . . ?
C1 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C3 N2 C2 107.6(7) . . ?
C3 N2 C4 126.8(9) . . ?
C2 N2 C4 125.4(8) . . ?
N1 C3 N2 110.0(9) . . ?
N1 C3 H3 125.0 . . ?
N2 C3 H3 125.0 . . ?
C3 N1 C1 106.7(9) . . ?
C3 N1 Cu1 130.7(9) . . ?
C1 N1 Cu1 122.6(9) . . ?
C5 C4 C9 123.5(9) . . ?
C5 C4 N2 117.7(8) . . ?
C9 C4 N2 118.7(9) . . ?
C4 C5 C6 120.7(9) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C9 C8 116.0(9) . . ?
C4 C9 C13 125.8(9) . . ?
C8 C9 C13 118.0(10) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C10 N4 108.0(8) . . ?
C11 C10 H10 126.0 . . ?
N4 C10 H10 126.0 . . ?
C10 C11 N3 107.5(7) . . ?
C10 C11 H11 126.3 . . ?
N3 C11 H11 126.3 . . ?
C12 N3 C11 106.9(7) . . ?
C12 N3 C7 125.6(8) . . ?
C11 N3 C7 127.0(7) . . ?
N4 C12 N3 110.6(9) . . ?
N4 C12 H12 124.7 . . ?
N3 C12 H12 124.7 . . ?
C12 N4 C10 107.1(9) . . ?
C6 C7 C8 123.0(8) . . ?
C6 C7 N3 120.5(9) . . ?
C8 C7 N3 116.5(9) . . ?
C7 C8 C9 119.9(9) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C6 C5 116.8(10) . . ?
C7 C6 C14 125.0(9) . . ?
C5 C6 C14 118.1(9) . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C24 N8 109.0(9) . . ?
C25 C24 H24 125.5 . . ?
N8 C24 H24 125.5 . . ?
C24 C25 N7 106.4(8) . . ?
C24 C25 H25 126.8 . . ?
N7 C25 H25 126.8 . . ?
C26 N7 C25 107.6(8) . . ?
C26 N7 C21 126.4(9) . . ?
C25 N7 C21 126.0(9) . . ?
N8 C26 N7 110.0(9) . . ?
N8 C26 H26 125.0 . . ?
N7 C26 H26 125.0 . . ?
C26 N8 C24 107.0(9) . . ?
C20 C21 C22 122.5(9) . . ?
C20 C21 N7 119.2(9) . . ?
C22 C21 N7 118.4(9) . . ?
C21 C22 C23 114.6(9) . . ?
C21 C22 C27 125.8(11) . . ?
C23 C22 C27 119.5(11) . . ?
C18 C23 C22 121.0(10) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
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 . . ?
C27A C26A N9A 109.1(10) . . ?
C27A C26A H26A 125.4 . . ?
N9A C26A H26A 125.4 . . ?
C26A C27A N10A 107.3(10) . . ?
C26A C27A H4 126.3 . . ?
N10A C27A H4 126.3 . . ?
C28A N10A C27A 106.4(10) . . ?
C28A N10A C29 129.3(13) . . ?
C27A N10A C29 122.6(12) . . ?
N9A C28A N10A 110.9(12) . . ?
N9A C28A H28A 124.5 . . ?
N10A C28A H28A 124.5 . . ?
C28A N9A C26A 105.9(11) . . ?
C28A N9A Cu2 130.8(13) . . ?
C26A N9A Cu2 122.6(12) . . ?
C29 C30A C31A 123.9(8) . 2_575 ?
C29 C30A H30A 118.0 . . ?
C31A C30A H30A 118.0 2_575 . ?
C30A C31A C29 113.3(7) 2_575 . ?
C30A C31A C32A 119.3(8) 2_575 . ?
C29 C31A C32A 127.3(7) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C16 C15 N5 109.3(10) . . ?
C16 C15 H15 125.4 . . ?
N5 C15 H15 125.4 . . ?
C15 C16 N6 107.0(9) . . ?
C15 C16 H16 126.5 . . ?
N6 C16 H16 126.5 . . ?
C17 N6 C16 106.9(8) . . ?
C17 N6 C18 125.2(9) . . ?
C16 N6 C18 127.9(9) . . ?
N5 C17 N6 110.6(9) . . ?
N5 C17 H17 124.7 . . ?
N6 C17 H17 124.7 . . ?
C17 N5 C15 106.3(9) . . ?
C17 N5 Cu1 119.6(11) . . ?
C15 N5 Cu1 133.4(10) . . ?
C19 C18 C23 122.7(9) . . ?
C19 C18 N6 120.9(9) . . ?
C23 C18 N6 116.3(9) . . ?
C18 C19 C20 116.8(10) . . ?
C18 C19 C28 123.0(12) . . ?
C20 C19 C28 120.2(12) . . ?
C21 C20 C19 122.2(10) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C19 C28 H28B 109.5 . . ?
C19 C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C28 H28D 109.5 . . ?
H28B C28 H28D 109.5 . . ?
H28C C28 H28D 109.5 . . ?
C27B C26B N9B 108.9(7) . . ?
C27B C26B H26B 125.5 . . ?
N9B C26B H26B 125.5 . . ?
C26B C27B N10B 106.8(7) . . ?
C26B C27B H6 126.6 . . ?
N10B C27B H6 126.6 . . ?
C28B N10B C27B 107.4(7) . . ?
C28B N10B C29 125.2(8) . . ?
C27B N10B C29 127.3(8) . . ?
N9B C28B N10B 109.9(7) . . ?
N9B C28B H7 125.1 . . ?
N10B C28B H7 125.1 . . ?
C28B N9B C26B 106.9(7) . . ?
C28B N9B Cu2 126.4(8) . . ?
C26B N9B Cu2 125.7(8) . . ?
C29 C30B C31B 121.9(5) . 2_575 ?
C29 C30B H30B 119.1 . . ?
C31B C30B H30B 119.1 2_575 . ?
C30B C31B C29 115.5(5) 2_575 . ?
C30B C31B C32B 118.1(6) 2_575 . ?
C29 C31B C32B 126.3(5) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34 C33 N11 109.2(4) . . ?
C34 C33 H33 125.4 . . ?
N11 C33 H33 125.4 . . ?
C33 C34 N12 106.8(4) . . ?
C33 C34 H34 126.6 . . ?
N12 C34 H34 126.6 . . ?
C35 N12 C34 106.7(3) . . ?
C35 N12 C36 125.1(3) . . ?
C34 N12 C36 128.1(3) . . ?
N11 C35 N12 110.8(4) . . ?
N11 C35 H35 124.6 . . ?
N12 C35 H35 124.6 . . ?
C35 N11 C33 106.5(3) . . ?
C35 N11 Cu2 124.0(3) . . ?
C33 N11 Cu2 129.6(2) . . ?

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
F5A Si1 F1 Cu1 -26.0(9) . . . . ?
F2 Si1 F1 Cu1 71.1(4) . . . . ?
F4 Si1 F1 Cu1 -111.5(4) . . . . ?
F7B Si1 F1 Cu1 75(2) . . . . ?
F3 Si1 F1 Cu1 160.3(4) . . . . ?
F5B Si1 F1 Cu1 -12(2) . . . . ?
C38 C36 C37 C38 0.9(7) . . . 2_656 ?
N12 C36 C37 C38 -174.7(4) . . . 2_656 ?
C38 C36 C37 C39B -179.2(5) . . . . ?
N12 C36 C37 C39B 5.2(8) . . . . ?
C37 C36 C38 C37 -0.9(7) . . . 2_656 ?
N12 C36 C38 C37 174.6(4) . . . 2_656 ?
C37 C36 C38 C39A 172.5(5) . . . . ?
N12 C36 C38 C39A -12.1(8) . . . . ?
N1 C1 C2 N2 2.2(11) . . . . ?
C1 C2 N2 C3 -1.8(11) . . . . ?
C1 C2 N2 C4 -178.6(9) . . . . ?
C2 N2 C3 N1 0.8(12) . . . . ?
C4 N2 C3 N1 177.5(9) . . . . ?
N2 C3 N1 C1 0.5(13) . . . . ?
N2 C3 N1 Cu1 -178.5(8) . . . . ?
C2 C1 N1 C3 -1.7(12) . . . . ?
C2 C1 N1 Cu1 177.4(7) . . . . ?
C3 N2 C4 C5 -58.9(13) . . . . ?
C2 N2 C4 C5 117.2(11) . . . . ?
C3 N2 C4 C9 123.6(11) . . . . ?
C2 N2 C4 C9 -60.3(13) . . . . ?
C9 C4 C5 C6 -2.2(16) . . . . ?
N2 C4 C5 C6 -179.5(9) . . . . ?
C5 C4 C9 C8 2.7(15) . . . . ?
N2 C4 C9 C8 180.0(8) . . . . ?
C5 C4 C9 C13 177.5(11) . . . . ?
N2 C4 C9 C13 -5.3(16) . . . . ?
N4 C10 C11 N3 1.9(14) . . . . ?
C10 C11 N3 C12 -0.5(13) . . . . ?
C10 C11 N3 C7 171.5(10) . . . . ?
C11 N3 C12 N4 -1.1(13) . . . . ?
C7 N3 C12 N4 -173.3(10) . . . . ?
N3 C12 N4 C10 2.2(13) . . . . ?
C11 C10 N4 C12 -2.5(13) . . . . ?
C12 N3 C7 C6 -136.1(11) . . . . ?
C11 N3 C7 C6 53.3(15) . . . . ?
C12 N3 C7 C8 44.8(14) . . . . ?
C11 N3 C7 C8 -125.8(11) . . . . ?
C6 C7 C8 C9 -0.6(16) . . . . ?
N3 C7 C8 C9 178.5(9) . . . . ?
C4 C9 C8 C7 -1.3(15) . . . . ?
C13 C9 C8 C7 -176.5(10) . . . . ?
C8 C7 C6 C5 1.1(15) . . . . ?
N3 C7 C6 C5 -177.9(9) . . . . ?
C8 C7 C6 C14 -175.3(11) . . . . ?
N3 C7 C6 C14 5.6(16) . . . . ?
C4 C5 C6 C7 0.3(15) . . . . ?
C4 C5 C6 C14 177.0(11) . . . . ?
N8 C24 C25 N7 -0.9(17) . . . . ?
C24 C25 N7 C26 1.8(13) . . . . ?
C24 C25 N7 C21 -176.3(11) . . . . ?
C25 N7 C26 N8 -2.1(15) . . . . ?
C21 N7 C26 N8 176.0(12) . . . . ?
N7 C26 N8 C24 1.5(19) . . . . ?
C25 C24 N8 C26 0(2) . . . . ?
C26 N7 C21 C20 126.8(12) . . . . ?
C25 N7 C21 C20 -55.5(14) . . . . ?
C26 N7 C21 C22 -52.0(14) . . . . ?
C25 N7 C21 C22 125.7(11) . . . . ?
C20 C21 C22 C23 2.9(15) . . . . ?
N7 C21 C22 C23 -178.3(9) . . . . ?
C20 C21 C22 C27 179.8(12) . . . . ?
N7 C21 C22 C27 -1.5(17) . . . . ?
C21 C22 C23 C18 -0.3(15) . . . . ?
C27 C22 C23 C18 -177.3(12) . . . . ?
N9A C26A C27A N10A 0.7(17) . . . . ?
C26A C27A N10A C28A -4.3(15) . . . . ?
C26A C27A N10A C29 161.7(11) . . . . ?
C30A C29 N10A C28A 131.2(14) . . . . ?
C31A C29 N10A C28A -61.4(16) . . . . ?
C30A C29 N10A C27A -31.5(17) . . . . ?
C31A C29 N10A C27A 136.0(11) . . . . ?
C27A N10A C28A N9A 7(2) . . . . ?
C29 N10A C28A N9A -158.2(16) . . . . ?
N10A C28A N9A C26A -6(2) . . . . ?
N10A C28A N9A Cu2 163.9(17) . . . . ?
C27A C26A N9A C28A 3(2) . . . . ?
C27A C26A N9A Cu2 -167.7(13) . . . . ?
N10A C29 C30A C31A 177.6(10) . . . 2_575 ?
C31A C29 C30A C31A 11.2(15) . . . 2_575 ?
C30A C29 C31A C30A -10.1(13) . . . 2_575 ?
N10A C29 C31A C30A -177.8(10) . . . 2_575 ?
C30A C29 C31A C32A 172.4(10) . . . . ?
N10A C29 C31A C32A 4.7(14) . . . . ?
N5 C15 C16 N6 0.5(18) . . . . ?
C15 C16 N6 C17 -0.3(13) . . . . ?
C15 C16 N6 C18 -178.9(11) . . . . ?
C16 N6 C17 N5 0.0(14) . . . . ?
C18 N6 C17 N5 178.7(12) . . . . ?
N6 C17 N5 C15 0.3(18) . . . . ?
N6 C17 N5 Cu1 172.2(10) . . . . ?
C16 C15 N5 C17 0(2) . . . . ?
C16 C15 N5 Cu1 -170.8(15) . . . . ?
C22 C23 C18 C19 -1.6(17) . . . . ?
C22 C23 C18 N6 179.9(9) . . . . ?
C17 N6 C18 C19 56.6(14) . . . . ?
C16 N6 C18 C19 -125.1(12) . . . . ?
C17 N6 C18 C23 -124.9(11) . . . . ?
C16 N6 C18 C23 53.5(14) . . . . ?
C23 C18 C19 C20 0.9(16) . . . . ?
N6 C18 C19 C20 179.3(9) . . . . ?
C23 C18 C19 C28 -178.5(12) . . . . ?
N6 C18 C19 C28 0.0(17) . . . . ?
C22 C21 C20 C19 -3.9(17) . . . . ?
N7 C21 C20 C19 177.4(9) . . . . ?
C18 C19 C20 C21 1.8(16) . . . . ?
C28 C19 C20 C21 -178.8(12) . . . . ?
N9B C26B C27B N10B 1.3(12) . . . . ?
C26B C27B N10B C28B 0.8(11) . . . . ?
C26B C27B N10B C29 -177.7(8) . . . . ?
C30B C29 N10B C28B -140.5(9) . . . . ?
C31B C29 N10B C28B 54.4(11) . . . . ?
C30B C29 N10B C27B 37.7(11) . . . . ?
C31B C29 N10B C27B -127.4(9) . . . . ?
C27B N10B C28B N9B -2.6(13) . . . . ?
C29 N10B C28B N9B 175.9(10) . . . . ?
N10B C28B N9B C26B 3.4(15) . . . . ?
N10B C28B N9B Cu2 172.2(10) . . . . ?
C27B C26B N9B C28B -2.9(15) . . . . ?
C27B C26B N9B Cu2 -171.8(10) . . . . ?
C31B C29 C30B C31B -9.0(10) . . . 2_575 ?
N10B C29 C30B C31B -173.2(6) . . . 2_575 ?
C30B C29 C31B C30B 8.4(10) . . . 2_575 ?
N10B C29 C31B C30B 173.1(6) . . . 2_575 ?
C30B C29 C31B C32B -173.4(7) . . . . ?
N10B C29 C31B C32B -8.7(10) . . . . ?
N11 C33 C34 N12 0.9(6) . . . . ?
C33 C34 N12 C35 -0.8(5) . . . . ?
C33 C34 N12 C36 -176.5(4) . . . . ?
C38 C36 N12 C35 -132.9(4) . . . . ?
C37 C36 N12 C35 42.6(5) . . . . ?
C38 C36 N12 C34 42.0(6) . . . . ?
C37 C36 N12 C34 -142.4(5) . . . . ?
C34 N12 C35 N11 0.4(5) . . . . ?
C36 N12 C35 N11 176.2(3) . . . . ?
N12 C35 N11 C33 0.2(5) . . . . ?
N12 C35 N11 Cu2 -179.3(2) . . . . ?
C34 C33 N11 C35 -0.7(5) . . . . ?
C34 C33 N11 Cu2 178.8(3) . . . . ?

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

C33 H33 F2 0.93 2.48 3.403(5) 169.2 2_566 yes
C35 H35 F3 0.93 2.48 3.074(5) 121.9 . yes
C35 H35 F4 0.93 2.22 3.119(6) 162.5 . yes

_refine_diff_density_max         1.191
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.071


# start Validation Reply Form

_vrf_PLAT601_SIFSIX-bidmb-Cu_act 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        271 Ang**3
RESPONSE: The data for this structure was determined under vaccuum. 
The structure contains no guest.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SIFSIX-bidmb-Cu_C2H2
_database_code_depnum_ccdc_archive 'CCDC 2350656'
loop_
_audit_author_name
_audit_author_address
'Baiqiao Song'
;university of limerick
Ireland
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Cu F6 N8 Si, 1.5(C2 H2)'
_chemical_formula_sum            'C31 H29 Cu F6 N8 Si'
_chemical_formula_weight         719.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5344(2)
_cell_length_b                   13.1083(3)
_cell_length_c                   13.4560(3)
_cell_angle_alpha                60.939(2)
_cell_angle_beta                 77.661(2)
_cell_angle_gamma                62.396(2)
_cell_volume                     1712.38(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18089
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      74.0740
_cell_measurement_theta_min      3.9750
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24859
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.720
_diffrn_reflns_theta_min         3.980
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     68.00  99.00   0.50    0.05    --   55.73  45.00 120.00   62
  2  ω     64.00 107.00   0.50    0.05    --   55.73  45.00  30.00   86
  3  ω     93.00 129.00   0.50    0.05    --   87.28  30.00 -60.00   72
  4  ω     65.00 102.00   0.50    0.05    --   55.73  45.00 -90.00   74
  5  ω     75.00 114.00   0.50    0.05    --   66.80  45.00-180.00   78
  6  ω    110.00 135.00   0.50    0.05    --   87.28  30.00-180.00   50
  7  ω     93.00 136.00   0.50    0.05    --   87.28  30.00-150.00   86
  8  ω     95.00 132.00   0.50    0.05    --   87.28  30.00 -90.00   74
  9  ω     99.00 129.00   0.50    0.05    --   87.28  30.00  60.00   60
 10  ω     72.00 107.00   0.50    0.05    --   87.28  15.00  30.00   70
 11  ω   -109.00 -64.00   0.50    0.05    --  -56.42 -45.00 150.00   90
 12  ω   -133.00 -90.00   0.50    0.05    --  -82.00 -45.00  90.00   86
 13  ω   -134.00 -94.00   0.50    0.05    --  -82.00 -45.00  60.00   80
 14  ω   -110.00 -75.00   0.50    0.05    --  -67.86 -45.00  30.00   70
 15  ω   -130.00 -86.00   0.50    0.05    --  -77.48 -45.00   0.00   88
 16  ω   -134.00 -91.00   0.50    0.05    --  -82.00 -45.00 -30.00   86
 17  ω   -133.00 -97.00   0.50    0.05    --  -82.00 -45.00 -60.00   72
 18  ω   -137.00 -96.00   0.50    0.05    --  -82.00 -30.00-150.00   82
 19  ω   -101.00 -39.00   0.50    0.05    --  -77.48 -15.00  60.00  124
 20  ω    -54.00 -28.00   0.50    0.05    --  -77.48 112.00 150.00   52
 21  ω    -97.00 -56.00   0.50    0.05    --  -82.00 112.00 150.00   82
 22  ω    -90.00 -26.00   0.50    0.05    --  -77.48 112.00  60.00  128
 23  ω    -66.00 -26.00   0.50    0.05    --  -77.48 112.00   0.00   80
 24  ω    -82.00 -25.00   0.50    0.05    --  -77.48 112.00-120.00  114
 25  ω    -97.00 -33.00   0.50    0.05    --  -82.00 112.00-150.00  128
 26  ω    -97.00 -59.00   0.50    0.05    --  -82.00 112.00-180.00   76
 27  ω    -55.00 -30.00   0.50    0.05    --  -82.00 112.00-180.00   50
 28  ω    -31.00  -3.00   0.50    0.05    --  -56.42  45.00-150.00   56
 29  ω    -31.00  -3.00   0.50    0.05    --  -56.42  45.00 -90.00   56
 30  ω    -29.00  -3.00   0.50    0.05    --  -56.42  45.00 -30.00   52
 31  ω    -31.00  -6.00   0.50    0.05    --  -56.42  45.00   0.00   50
 32  ω    -29.00  -3.00   0.50    0.05    --  -56.42  45.00  90.00   52
 33  ω    -31.00  -5.00   0.50    0.05    --  -56.42  45.00 150.00   52
 34  ω     48.00  74.00   0.50    0.05    --   87.28 -81.00 -71.00   52
 35  ω     49.00  96.00   0.50    0.05    --   87.28-112.00-180.00   94
 36  ω     38.00  64.00   0.50    0.05    --   87.28-112.00 -30.00   52
 37  ω     71.00  96.00   0.50    0.05    --   87.28-112.00 -60.00   50
 38  ω     71.00  96.00   0.50    0.05    --   87.28-112.00 -30.00   50
 39  ω     68.00  93.00   0.50    0.05    --   87.28 -95.00 -60.00   50
 40  ω     59.00  96.00   0.50    0.05    --   87.28-112.00  30.00   74
 41  ω     71.00  96.00   0.50    0.05    --   87.28-112.00  60.00   50
 42  ω     53.00  96.00   0.50    0.05    --   87.28-112.00 120.00   86
 43  ω     24.00  79.00   0.50    0.05    --   66.80 -95.00 150.00  110
 44  ω     40.00  65.00   0.50    0.05    --   87.28 -95.00 150.00   50
 45  ω     57.00  93.00   0.50    0.05    --   87.28 -95.00 120.00   72
 46  ω     35.00  95.00   0.50    0.05    --   83.67-107.00  76.94  120
 47  ω     43.00  69.00   0.50    0.05    --   87.28 -95.00   0.00   52
 48  ω     39.00  92.00   0.50    0.05    --   80.06 -95.00 -30.00  106
 49  ω     37.00  62.00   0.50    0.05    --   80.06 -81.00 -71.00   50
 50  ω     21.00  49.00   0.50    0.05    --   66.80 -95.00-120.00   56
 51  ω     40.00  93.00   0.50    0.05    --   87.28 -95.00-150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0502641000
_diffrn_orient_matrix_UB_12      -0.0781575000
_diffrn_orient_matrix_UB_13      0.1104156000
_diffrn_orient_matrix_UB_21      -0.0357437000
_diffrn_orient_matrix_UB_22      -0.0498866000
_diffrn_orient_matrix_UB_23      -0.0645772000
_diffrn_orient_matrix_UB_31      0.1242423000
_diffrn_orient_matrix_UB_32      -0.1156550000
_diffrn_orient_matrix_UB_33      0.0282376000
_diffrn_oxdiff_digest_frames     
;
01cdac48d70e4c2bcca8413226d8b1f628037981360
;
_diffrn_oxdiff_digest_hkl        
;
01804780460dbce05a234b7123c8e7a41272ab
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6096
_reflns_number_total             6668
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.066
_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)+(0.0603P)²+2.3718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C1(H1), C24(H24), C17(H17), C26(H26), C11(H11), C2(H2), C9(H9),
 C3(H3), C19(H19), C10(H10), C21(H21), C28(H28), C25(H25)
3.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C8(H8A,H8B,
 H8C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C)
3.c :
 C32(H32), C33(H33), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu2 Cu 0.000000 0.500000 0.500000 0.01408(12) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.500000 0.500000 0.02739(15) Uani 1 2 d S T P . .
Si1 Si 0.24348(6) 0.39870(8) 0.71494(6) 0.02969(18) Uani 1 1 d . . . . .
F1 F 0.34757(12) 0.43918(15) 0.61888(12) 0.0293(3) Uani 1 1 d . . . . .
F5 F 0.15476(12) 0.45266(14) 0.60449(12) 0.0284(3) Uani 1 1 d . . . . .
F4 F 0.30799(13) 0.25169(16) 0.71806(13) 0.0372(4) Uani 1 1 d . . . . .
F3 F 0.13802(14) 0.36182(19) 0.80608(13) 0.0405(4) Uani 1 1 d . . . . .
F2 F 0.17732(15) 0.54975(19) 0.70364(15) 0.0436(4) Uani 1 1 d . . . . .
F6 F 0.33064(16) 0.3492(2) 0.82132(13) 0.0526(5) Uani 1 1 d . . . . .
N1 N 0.11950(18) 0.38694(18) 0.42953(16) 0.0228(4) Uani 1 1 d . . . . .
N7 N -0.02551(19) 0.34654(19) 0.61517(16) 0.0234(4) Uani 1 1 d . . . . .
N5 N 0.60115(18) 0.3157(2) 0.53365(19) 0.0294(5) Uani 1 1 d . . . . .
N4 N 0.42790(19) 0.5161(2) 0.20616(18) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.43245(17) 0.5249(2) 0.36373(18) 0.0272(5) Uani 1 1 d . . . . .
N6 N 0.75963(18) 0.1427(2) 0.5380(2) 0.0311(5) Uani 1 1 d . . . . .
N8 N -0.0354(3) 0.1840(3) 0.77235(19) 0.0494(8) Uani 1 1 d . . . . .
N2 N 0.2795(2) 0.2175(2) 0.4309(2) 0.0429(7) Uani 1 1 d . . . . .
C14 C 0.8813(2) 0.0668(2) 0.5188(2) 0.0258(5) Uani 1 1 d . . . . .
C18 C 0.1135(2) 0.3738(2) 0.3353(2) 0.0287(5) Uani 1 1 d . . . . .
H18 H 0.050359 0.428627 0.279956 0.034 Uiso 1 1 calc R . . . .
C1 C 0.4863(2) 0.5333(3) 0.2667(2) 0.0279(5) Uani 1 1 d . . . . .
H1 H 0.556355 0.549144 0.242324 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4647(2) 0.5093(3) 0.1002(2) 0.0250(5) Uani 1 1 d . . . . .
C13 C 0.9277(2) 0.1116(2) 0.4116(2) 0.0312(6) Uani 1 1 d . . . . .
C7 C 0.4151(2) 0.5655(3) -0.0875(2) 0.0304(6) Uani 1 1 d . . . . .
C24 C -0.0100(2) 0.2873(2) 0.7263(2) 0.0266(5) Uani 1 1 d . . . . .
H24 H 0.015534 0.313471 0.768054 0.032 Uiso 1 1 calc R . . . .
C17 C 0.2201(2) 0.2917(2) 0.4851(2) 0.0303(6) Uani 1 1 d . . . . .
H17 H 0.246827 0.277451 0.553585 0.036 Uiso 1 1 calc R . . . .
C5 C 0.3799(2) 0.5742(3) 0.0147(2) 0.0277(5) Uani 1 1 d . . . . .
C15 C 0.9528(2) -0.0459(3) 0.6087(2) 0.0333(6) Uani 1 1 d . . . . .
C26 C -0.0599(3) 0.2775(3) 0.5877(2) 0.0438(8) Uani 1 1 d . . . . .
H26 H -0.076120 0.297239 0.513090 0.053 Uiso 1 1 calc R . . . .
C11 C 0.6744(3) 0.1025(3) 0.6056(3) 0.0419(7) Uani 1 1 d . . . . .
H11 H 0.682056 0.016536 0.646752 0.050 Uiso 1 1 calc R . . . .
C2 C 0.3346(2) 0.5025(3) 0.3664(2) 0.0336(6) Uani 1 1 d . . . . .
H2 H 0.278723 0.492907 0.426574 0.040 Uiso 1 1 calc R . . . .
C9 C 0.7104(2) 0.2728(3) 0.4963(3) 0.0356(7) Uani 1 1 d . . . . .
H9 H 0.750188 0.325584 0.446547 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3308(2) 0.4964(3) 0.2700(2) 0.0352(6) Uani 1 1 d . . . . .
H3 H 0.272877 0.481540 0.249980 0.042 Uiso 1 1 calc R . . . .
C19 C 0.2126(3) 0.2697(3) 0.3350(2) 0.0422(8) Uani 1 1 d . . . . .
H19 H 0.232161 0.238705 0.279672 0.051 Uiso 1 1 calc R . . . .
C10 C 0.5775(3) 0.2097(3) 0.6021(3) 0.0447(8) Uani 1 1 d . . . . .
H10 H 0.504265 0.211487 0.640884 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3916(3) 0.1050(3) 0.4685(3) 0.0493(9) Uani 1 1 d . . . . .
C22 C 0.5966(3) -0.0068(3) 0.4212(3) 0.0507(9) Uani 1 1 d . . . . .
C21 C 0.4846(3) 0.0991(3) 0.3914(3) 0.0526(10) Uani 1 1 d . . . . .
H21 H 0.471959 0.168219 0.317011 0.063 Uiso 1 1 calc R . . . .
C28 C 0.0914(4) 0.0353(3) 0.9399(2) 0.0528(10) Uani 1 1 d . . . . .
H28 H 0.152518 0.061601 0.896840 0.063 Uiso 1 1 calc R . . . .
C23 C 0.6969(3) -0.0083(3) 0.3360(3) 0.0567(10) Uani 1 1 d . . . . .
H23A H 0.772986 -0.043704 0.374477 0.085 Uiso 1 1 calc GR . . . .
H23B H 0.679235 0.079696 0.276658 0.085 Uiso 1 1 calc GR . . . .
H23C H 0.703633 -0.061762 0.301391 0.085 Uiso 1 1 calc GR . . . .
C27 C -0.0198(4) 0.0903(3) 0.8894(2) 0.0511(10) Uani 1 1 d . . . . .
C29 C 0.1150(4) -0.0583(4) 1.0533(2) 0.0550(10) Uani 1 1 d . . . . .
C25 C -0.0666(5) 0.1769(4) 0.6843(3) 0.0701(14) Uani 1 1 d . . . . .
H25 H -0.088592 0.113787 0.690403 0.084 Uiso 1 1 calc R . . . .
C30 C 0.2378(4) -0.1193(4) 1.1043(3) 0.0664(12) Uani 1 1 d . . . . .
H30A H 0.298366 -0.120520 1.044678 0.100 Uiso 1 1 calc GR . . . .
H30B H 0.255145 -0.207569 1.162650 0.100 Uiso 1 1 calc GR . . . .
H30C H 0.240124 -0.069478 1.138827 0.100 Uiso 1 1 calc GR . . . .
C16 C 0.9207(4) -0.1231(4) 0.7321(4) 0.0202(9) Uani 0.5 1 d . . . . .
H16A H 0.849660 -0.065022 0.755811 0.030 Uiso 0.5 1 calc GR . . . .
H16B H 0.988707 -0.162753 0.783116 0.030 Uiso 0.5 1 calc GR . . . .
H16C H 0.903444 -0.190406 0.735510 0.030 Uiso 0.5 1 calc GR . . . .
C32 C 0.5025(6) -0.0308(6) 0.8717(5) 0.116(2) Uani 1 1 d . . . . .
H32 H 0.445865 0.051869 0.823089 0.139 Uiso 1 1 calc R . . . .
C8 C 0.3141(4) 0.6566(5) -0.1790(4) 0.0271(10) Uani 0.5 1 d . . . . .
H8A H 0.347407 0.699287 -0.252091 0.041 Uiso 0.5 1 calc GR . . . .
H8B H 0.251047 0.721569 -0.156870 0.041 Uiso 0.5 1 calc GR . . . .
H8C H 0.279673 0.606908 -0.186255 0.041 Uiso 0.5 1 calc GR . . . .
C33 C 0.5734(7) -0.1343(7) 0.9326(5) 0.134(3) Uani 1 1 d . . . . .
H33 H 0.629999 -0.216996 0.981227 0.161 Uiso 1 1 calc R . . . .
C6 C 0.2445(6) 0.6548(8) 0.0137(6) 0.058(2) Uani 0.5 1 d . . . . .
H6A H 0.202245 0.599331 0.040554 0.087 Uiso 0.5 1 calc GR . . . .
H6B H 0.217391 0.721624 -0.063939 0.087 Uiso 0.5 1 calc GR . . . .
H6C H 0.226954 0.695308 0.063789 0.087 Uiso 0.5 1 calc GR . . . .
C31 C 0.0354(10) 0.4773(10) 0.9717(6) 0.193(5) Uani 1 1 d . . . . .
H31 H 0.092636 0.440567 0.926056 0.231 Uiso 1 1 calc R . . . .
C12 C 0.8649(6) 0.2099(6) 0.2917(6) 0.0439(14) Uani 0.5 1 d . . . . .
H12A H 0.780649 0.223135 0.296535 0.066 Uiso 0.5 1 calc GR . . . .
H12B H 0.906615 0.175905 0.236627 0.066 Uiso 0.5 1 calc GR . . . .
H12C H 0.868096 0.292140 0.267019 0.066 Uiso 0.5 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu2 F5 2.3082(13) 2_566 ?
Cu2 F5 2.3081(13) . ?
Cu2 N1 2.0100(19) . ?
Cu2 N1 2.0100(19) 2_566 ?
Cu2 N7 1.9764(18) . ?
Cu2 N7 1.9764(19) 2_566 ?
Cu1 F1 2.3899(14) . ?
Cu1 F1 2.3899(14) 2_666 ?
Cu1 N5 1.998(2) . ?
Cu1 N5 1.998(2) 2_666 ?
Cu1 N3 2.0028(19) 2_666 ?
Cu1 N3 2.0028(19) . ?
Si1 F1 1.7056(15) . ?
Si1 F5 1.7035(15) . ?
Si1 F4 1.6914(19) . ?
Si1 F3 1.6758(16) . ?
Si1 F2 1.694(2) . ?
Si1 F6 1.6653(16) . ?
N1 C18 1.381(3) . ?
N1 C17 1.321(3) . ?
N7 C24 1.316(3) . ?
N7 C26 1.377(3) . ?
N5 C9 1.309(3) . ?
N5 C10 1.374(4) . ?
N4 C1 1.355(3) . ?
N4 C4 1.434(3) . ?
N4 C3 1.384(3) . ?
N3 C1 1.314(3) . ?
N3 C2 1.376(3) . ?
N6 C14 1.435(3) . ?
N6 C11 1.374(4) . ?
N6 C9 1.358(4) . ?
N8 C24 1.348(3) . ?
N8 C27 1.434(3) . ?
N8 C25 1.380(4) . ?
N2 C17 1.349(3) . ?
N2 C19 1.382(4) . ?
N2 C20 1.437(3) . ?
C14 C13 1.377(4) . ?
C14 C15 1.396(4) . ?
C18 C19 1.356(4) . ?
C4 C7 1.394(4) 2_665 ?
C4 C5 1.383(3) . ?
C13 C15 1.385(4) 2_756 ?
C13 C12 1.571(7) . ?
C7 C5 1.394(3) . ?
C7 C8 1.544(5) . ?
C5 C6 1.527(7) . ?
C15 C16 1.551(5) . ?
C26 C25 1.351(4) . ?
C11 C10 1.353(4) . ?
C2 C3 1.351(4) . ?
C20 C22 1.394(5) 2_656 ?
C20 C21 1.385(5) . ?
C22 C21 1.398(4) . ?
C22 C23 1.510(5) . ?
C28 C27 1.387(5) . ?
C28 C29 1.400(4) . ?
C27 C29 1.396(5) 2_557 ?
C29 C30 1.503(5) . ?
C32 C33 1.191(8) . ?
C31 C31 1.176(14) 2_567 ?

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
F5 Cu2 F5 180.0 . 2_566 ?
N1 Cu2 F5 90.74(7) . 2_566 ?
N1 Cu2 F5 89.26(7) . . ?
N1 Cu2 F5 90.74(7) 2_566 . ?
N1 Cu2 F5 89.26(7) 2_566 2_566 ?
N1 Cu2 N1 180.0 . 2_566 ?
N7 Cu2 F5 92.56(7) . . ?
N7 Cu2 F5 87.44(7) . 2_566 ?
N7 Cu2 F5 87.44(7) 2_566 . ?
N7 Cu2 F5 92.56(7) 2_566 2_566 ?
N7 Cu2 N1 93.29(8) . 2_566 ?
N7 Cu2 N1 86.71(8) . . ?
N7 Cu2 N1 93.29(8) 2_566 . ?
N7 Cu2 N1 86.71(8) 2_566 2_566 ?
N7 Cu2 N7 180.0 2_566 . ?
F1 Cu1 F1 180.0 2_666 . ?
N5 Cu1 F1 88.87(8) . . ?
N5 Cu1 F1 88.87(8) 2_666 2_666 ?
N5 Cu1 F1 91.13(8) . 2_666 ?
N5 Cu1 F1 91.13(8) 2_666 . ?
N5 Cu1 N5 180.0 2_666 . ?
N5 Cu1 N3 88.69(9) . . ?
N5 Cu1 N3 91.31(9) . 2_666 ?
N5 Cu1 N3 88.70(9) 2_666 2_666 ?
N5 Cu1 N3 91.30(9) 2_666 . ?
N3 Cu1 F1 91.55(7) 2_666 2_666 ?
N3 Cu1 F1 88.45(7) . 2_666 ?
N3 Cu1 F1 88.45(7) 2_666 . ?
N3 Cu1 F1 91.55(7) . . ?
N3 Cu1 N3 180.0 . 2_666 ?
F5 Si1 F1 88.71(7) . . ?
F4 Si1 F1 89.58(8) . . ?
F4 Si1 F5 88.57(8) . . ?
F4 Si1 F2 176.68(9) . . ?
F3 Si1 F1 178.24(8) . . ?
F3 Si1 F5 89.60(8) . . ?
F3 Si1 F4 90.90(9) . . ?
F3 Si1 F2 90.68(9) . . ?
F2 Si1 F1 88.76(8) . . ?
F2 Si1 F5 88.52(8) . . ?
F6 Si1 F1 90.38(8) . . ?
F6 Si1 F5 178.62(10) . . ?
F6 Si1 F4 92.47(10) . . ?
F6 Si1 F3 91.29(8) . . ?
F6 Si1 F2 90.42(11) . . ?
Si1 F1 Cu1 173.35(8) . . ?
Si1 F5 Cu2 162.47(9) . . ?
C18 N1 Cu2 132.57(16) . . ?
C17 N1 Cu2 119.76(16) . . ?
C17 N1 C18 107.0(2) . . ?
C24 N7 Cu2 129.88(16) . . ?
C24 N7 C26 107.0(2) . . ?
C26 N7 Cu2 123.04(16) . . ?
C9 N5 Cu1 124.2(2) . . ?
C9 N5 C10 106.2(2) . . ?
C10 N5 Cu1 129.52(18) . . ?
C1 N4 C4 126.6(2) . . ?
C1 N4 C3 107.0(2) . . ?
C3 N4 C4 126.2(2) . . ?
C1 N3 Cu1 127.06(17) . . ?
C1 N3 C2 106.9(2) . . ?
C2 N3 Cu1 124.12(17) . . ?
C11 N6 C14 128.9(2) . . ?
C9 N6 C14 124.2(2) . . ?
C9 N6 C11 106.8(2) . . ?
C24 N8 C27 126.5(2) . . ?
C24 N8 C25 107.4(2) . . ?
C25 N8 C27 125.8(2) . . ?
C17 N2 C19 107.4(2) . . ?
C17 N2 C20 125.1(2) . . ?
C19 N2 C20 127.5(2) . . ?
C13 C14 N6 118.5(2) . . ?
C13 C14 C15 121.0(2) . . ?
C15 C14 N6 120.4(2) . . ?
C19 C18 N1 108.7(2) . . ?
N3 C1 N4 110.5(2) . . ?
C7 C4 N4 118.9(2) 2_665 . ?
C5 C4 N4 119.3(2) . . ?
C5 C4 C7 121.7(2) . 2_665 ?
C14 C13 C15 120.3(2) . 2_756 ?
C14 C13 C12 131.7(3) . . ?
C15 C13 C12 106.2(3) 2_756 . ?
C4 C7 C8 127.8(3) 2_665 . ?
C5 C7 C4 118.9(2) . 2_665 ?
C5 C7 C8 112.8(3) . . ?
N7 C24 N8 110.3(2) . . ?
N1 C17 N2 110.4(2) . . ?
C4 C5 C7 119.4(2) . . ?
C4 C5 C6 129.8(3) . . ?
C7 C5 C6 110.7(3) . . ?
C14 C15 C16 131.2(3) . . ?
C13 C15 C14 118.6(2) 2_756 . ?
C13 C15 C16 109.9(3) 2_756 . ?
C25 C26 N7 108.8(2) . . ?
C10 C11 N6 106.3(3) . . ?
C3 C2 N3 109.2(2) . . ?
N5 C9 N6 111.1(3) . . ?
C2 C3 N4 106.3(2) . . ?
C18 C19 N2 106.5(2) . . ?
C11 C10 N5 109.5(3) . . ?
C22 C20 N2 120.0(3) 2_656 . ?
C21 C20 N2 117.5(3) . . ?
C21 C20 C22 122.6(3) . 2_656 ?
C20 C22 C21 116.3(3) 2_656 . ?
C20 C22 C23 124.0(3) 2_656 . ?
C21 C22 C23 119.7(3) . . ?
C20 C21 C22 121.2(3) . . ?
C27 C28 C29 121.0(3) . . ?
C28 C27 N8 117.2(3) . . ?
C28 C27 C29 123.2(3) . 2_557 ?
C29 C27 N8 119.6(3) 2_557 . ?
C28 C29 C30 119.7(3) . . ?
C27 C29 C28 115.8(3) 2_557 . ?
C27 C29 C30 124.5(3) 2_557 . ?
C26 C25 N8 106.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.869
_oxdiff_exptl_absorpt_empirical_full_min 0.646
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C2H2@SIFSIX-bidmb-Cu_act_in-situ
_database_code_depnum_ccdc_archive 'CCDC 2361231'
loop_
_audit_author_name
_audit_author_address
'Lisa Mercene van Wyk'
;Chengdu University of Technology
China
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            C2H2@SIFSIX-bidmb-Cu_act_in-situ
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cu F6 N8 Si'
_chemical_formula_sum            'C28 H28 Cu F6 N8 Si'
_chemical_formula_weight         682.21

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9047(4)
_cell_length_b                   13.3170(4)
_cell_length_c                   13.4147(4)
_cell_angle_alpha                107.9420(10)
_cell_angle_beta                 101.0710(10)
_cell_angle_gamma                118.1910(10)
_cell_volume                     1769.51(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Block
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.712
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56836
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.743
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8801
_reflns_number_gt                6715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+1.0914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8801
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.01973(8) Uani 1 2 d S . P . .
Cu2 Cu 0.500000 0.500000 0.500000 0.02132(8) Uani 1 2 d S . P . .
Si1 Si 0.15475(5) 0.40645(6) 0.28521(5) 0.02796(13) Uani 1 1 d . . . . .
F2 F 0.29106(12) 0.44469(13) 0.37964(10) 0.0381(3) Uani 1 1 d . . . . .
F1 F 0.11812(13) 0.46070(13) 0.39439(11) 0.0406(3) Uani 1 1 d . . . . .
F4 F 0.01888(13) 0.37019(15) 0.19246(12) 0.0533(4) Uani 1 1 d . . . . .
F3 F 0.07522(14) 0.26005(13) 0.27858(13) 0.0527(4) Uani 1 1 d . . . . .
N7 N 0.45100(16) 0.51850(16) 0.63341(13) 0.0243(3) Uani 1 1 d . . . . .
F5 F 0.23453(15) 0.55350(14) 0.29440(13) 0.0556(4) Uani 1 1 d . . . . .
N1 N -0.01769(15) 0.60527(14) 0.42808(13) 0.0245(3) Uani 1 1 d . . . . .
N3 N 0.17166(15) 0.66025(14) 0.61486(13) 0.0239(3) Uani 1 1 d . . . . .
F6 F 0.18992(15) 0.35086(17) 0.17619(12) 0.0627(5) Uani 1 1 d . . . . .
N5 N 0.57791(17) 0.68533(15) 0.54071(14) 0.0270(4) Uani 1 1 d . . . . .
N6 N 0.59209(17) 0.85846(16) 0.54694(16) 0.0316(4) Uani 1 1 d . . . . .
N4 N 0.33839(16) 0.82497(16) 0.76933(14) 0.0346(4) Uani 1 1 d . . . . .
N8 N 0.43957(17) 0.50663(18) 0.79049(14) 0.0305(4) Uani 1 1 d . . . . .
N2 N -0.00504(18) 0.77616(16) 0.43159(16) 0.0326(4) Uani 1 1 d . . . . .
C10 C 0.2621(2) 0.7354(2) 0.58349(17) 0.0338(5) Uani 1 1 d . . . . .
H10 H 0.253735 0.718339 0.508687 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5492(2) 0.93474(19) 0.52565(19) 0.0298(4) Uani 1 1 d . . . . .
C1 C -0.02054(19) 0.70300(18) 0.48547(18) 0.0284(4) Uani 1 1 d . . . . .
H1 H -0.031705 0.719415 0.553767 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4033(2) 0.9436(2) 0.38934(18) 0.0315(5) Uani 1 1 d . . . . .
C4 C -0.0012(2) 0.89158(19) 0.4695(2) 0.0343(5) Uani 1 1 d . . . . .
C19 C 0.4557(2) 0.88123(19) 0.41910(18) 0.0323(5) Uani 1 1 d . . . . .
H19 H 0.426473 0.800041 0.364873 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5097(2) 0.5213(2) 0.72714(17) 0.0309(4) Uani 1 1 d . . . . .
H22 H 0.588665 0.531962 0.746799 0.037 Uiso 1 1 calc R U . . .
C8 C 0.22038(19) 0.71699(18) 0.72698(16) 0.0293(4) Uani 1 1 d . . . . .
H8 H 0.178988 0.686695 0.771176 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5129(2) 0.73147(18) 0.51354(18) 0.0282(4) Uani 1 1 d . . . . .
H15 H 0.423974 0.683156 0.476199 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4718(2) 0.5018(2) 0.89742(17) 0.0321(5) Uani 1 1 d . . . . .
C28 C 0.4666(2) 0.5809(2) 0.98805(18) 0.0381(5) Uani 1 1 d . . . . .
H28 H 0.443907 0.635138 0.978537 0.046 Uiso 1 1 calc R U . . .
C2 C 0.0000(2) 0.6150(2) 0.33291(18) 0.0319(5) Uani 1 1 d . . . . .
H2 H 0.006298 0.558660 0.277065 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3316(2) 0.4961(2) 0.73439(18) 0.0357(5) Uani 1 1 d . . . . .
H23 H 0.265930 0.486411 0.758394 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0069(2) 0.7198(2) 0.3335(2) 0.0377(5) Uani 1 1 d . . . . .
H3 H 0.017604 0.748098 0.278551 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4228(2) 0.9138(2) 0.88833(17) 0.0370(5) Uani 1 1 d . . . . .
C9 C 0.3646(2) 0.8374(2) 0.67818(19) 0.0422(6) Uani 1 1 d . . . . .
H9 H 0.439021 0.903628 0.681167 0.051 Uiso 1 1 calc R U . . .
C5 C -0.0796(2) 0.9001(2) 0.3921(2) 0.0435(6) Uani 1 1 d . . . . .
H5 H -0.133000 0.831364 0.319036 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5053(2) 0.4191(2) 0.90618(18) 0.0366(5) Uani 1 1 d . . . . .
C24 C 0.3392(2) 0.5027(2) 0.63728(17) 0.0313(5) Uani 1 1 d . . . . .
H24 H 0.278351 0.497416 0.581909 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3853(2) 0.9830(2) 0.95142(18) 0.0404(5) Uani 1 1 d . . . . .
H14 H 0.307361 0.970000 0.916779 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5376(2) 0.9279(2) 0.93355(19) 0.0404(5) Uani 1 1 d . . . . .
C17 C 0.7050(2) 0.7862(2) 0.5942(2) 0.0466(6) Uani 1 1 d . . . . .
H17 H 0.773338 0.781688 0.622938 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3069(3) 0.8804(2) 0.2692(2) 0.0480(6) Uani 1 1 d . . . . .
H21A H 0.317692 0.820268 0.219072 0.072 Uiso 1 1 calc R U . . .
H21B H 0.319837 0.944495 0.244882 0.072 Uiso 1 1 calc R U . . .
H21C H 0.221735 0.835994 0.266963 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7149(2) 0.8934(2) 0.5985(3) 0.0518(7) Uani 1 1 d . . . . .
H16 H 0.790251 0.974966 0.630304 0.062 Uiso 1 1 calc R U . . .
C6 C -0.0812(2) 1.0091(2) 0.4203(2) 0.0438(6) Uani 1 1 d . . . . .
C26 C 0.5104(3) 0.3286(3) 0.8089(2) 0.0569(7) Uani 1 1 d . . . . .
H26A H 0.439364 0.291645 0.739031 0.085 Uiso 1 1 calc R U . . .
H26B H 0.505676 0.261563 0.825178 0.085 Uiso 1 1 calc R U . . .
H26C H 0.589500 0.375307 0.801053 0.085 Uiso 1 1 calc R U . . .
C12 C 0.5798(3) 0.8518(3) 0.8666(2) 0.0601(8) Uani 1 1 d . . . . .
H12A H 0.505591 0.769620 0.808316 0.090 Uiso 1 1 calc R U . . .
H12B H 0.631352 0.839945 0.917305 0.090 Uiso 1 1 calc R U . . .
H12C H 0.629312 0.897502 0.831675 0.090 Uiso 1 1 calc R U . . .
C7 C -0.1715(3) 1.0121(3) 0.3333(3) 0.0839(12) Uani 1 1 d . . . . .
H7A H -0.218434 1.039234 0.367801 0.126 Uiso 1 1 calc R U . . .
H7B H -0.230562 0.927901 0.269542 0.126 Uiso 1 1 calc R U . . .
H7C H -0.123125 1.071241 0.307196 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9997(15) . ?
Cu1 N1 1.9998(15) 2_566 ?
Cu1 N3 2.0080(15) . ?
Cu1 N3 2.0080(15) 2_566 ?
Cu1 F1 2.3939(12) 2_566 ?
Cu1 F1 2.3939(12) . ?
Cu2 N7 1.9933(15) 2_666 ?
Cu2 N7 1.9934(15) . ?
Cu2 N5 2.0036(16) . ?
Cu2 N5 2.0037(16) 2_666 ?
Cu2 F2 2.4777(12) 2_666 ?
Cu2 F2 2.4777(12) . ?
Si1 F6 1.6727(14) . ?
Si1 F5 1.6756(15) . ?
Si1 F1 1.6815(13) . ?
Si1 F3 1.6822(15) . ?
Si1 F4 1.6875(14) . ?
Si1 F2 1.6907(13) . ?
N7 C22 1.317(2) . ?
N7 C24 1.370(3) . ?
N1 C1 1.314(2) . ?
N1 C2 1.373(3) . ?
N3 C8 1.310(2) . ?
N3 C10 1.373(3) . ?
N5 C15 1.312(2) . ?
N5 C17 1.372(3) . ?
N6 C15 1.353(3) . ?
N6 C16 1.375(3) . ?
N6 C18 1.438(2) . ?
N4 C8 1.344(3) . ?
N4 C9 1.367(3) . ?
N4 C11 1.444(2) . ?
N8 C22 1.345(3) . ?
N8 C23 1.370(3) . ?
N8 C25 1.445(2) . ?
N2 C1 1.348(2) . ?
N2 C3 1.378(3) . ?
N2 C4 1.435(2) . ?
C10 C9 1.343(3) . ?
C10 H10 0.9300 . ?
C18 C19 1.380(3) . ?
C18 C20 1.399(3) 2_676 ?
C1 H1 0.9300 . ?
C20 C19 1.392(3) . ?
C20 C21 1.502(3) . ?
C4 C5 1.376(3) . ?
C4 C6 1.389(3) 2_576 ?
C19 H19 0.9300 . ?
C22 H22 0.9300 . ?
C8 H8 0.9300 . ?
C15 H15 0.9300 . ?
C25 C28 1.379(3) . ?
C25 C27 1.387(3) . ?
C28 C27 1.396(3) 2_667 ?
C28 H28 0.9300 . ?
C2 C3 1.353(3) . ?
C2 H2 0.9300 . ?
C23 C24 1.351(3) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C11 C14 1.377(3) . ?
C11 C13 1.386(3) . ?
C9 H9 0.9300 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9300 . ?
C27 C26 1.516(3) . ?
C24 H24 0.9300 . ?
C14 C13 1.395(3) 2_677 ?
C14 H14 0.9300 . ?
C13 C12 1.509(3) . ?
C17 C16 1.353(3) . ?
C17 H17 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 H16 0.9300 . ?
C6 C7 1.508(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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 87.01(6) . . ?
N1 Cu1 N3 92.99(6) 2_566 . ?
N1 Cu1 N3 92.99(6) . 2_566 ?
N1 Cu1 N3 87.01(6) 2_566 2_566 ?
N3 Cu1 N3 180.0 . 2_566 ?
N1 Cu1 F1 88.76(6) . 2_566 ?
N1 Cu1 F1 91.24(6) 2_566 2_566 ?
N3 Cu1 F1 95.00(6) . 2_566 ?
N3 Cu1 F1 85.00(6) 2_566 2_566 ?
N1 Cu1 F1 91.24(6) . . ?
N1 Cu1 F1 88.76(6) 2_566 . ?
N3 Cu1 F1 85.00(6) . . ?
N3 Cu1 F1 95.00(6) 2_566 . ?
F1 Cu1 F1 180.0 2_566 . ?
N7 Cu2 N7 180.00(10) 2_666 . ?
N7 Cu2 N5 88.40(7) 2_666 . ?
N7 Cu2 N5 91.60(7) . . ?
N7 Cu2 N5 91.60(7) 2_666 2_666 ?
N7 Cu2 N5 88.40(7) . 2_666 ?
N5 Cu2 N5 180.0 . 2_666 ?
N7 Cu2 F2 90.15(5) 2_666 2_666 ?
N7 Cu2 F2 89.85(5) . 2_666 ?
N5 Cu2 F2 90.34(6) . 2_666 ?
N5 Cu2 F2 89.66(6) 2_666 2_666 ?
N7 Cu2 F2 89.85(5) 2_666 . ?
N7 Cu2 F2 90.15(5) . . ?
N5 Cu2 F2 89.66(6) . . ?
N5 Cu2 F2 90.34(6) 2_666 . ?
F2 Cu2 F2 180.00(4) 2_666 . ?
F6 Si1 F5 90.69(9) . . ?
F6 Si1 F1 179.39(9) . . ?
F5 Si1 F1 89.89(8) . . ?
F6 Si1 F3 90.26(9) . . ?
F5 Si1 F3 178.94(8) . . ?
F1 Si1 F3 89.16(8) . . ?
F6 Si1 F4 90.28(8) . . ?
F5 Si1 F4 89.81(8) . . ?
F1 Si1 F4 89.52(7) . . ?
F3 Si1 F4 90.66(8) . . ?
F6 Si1 F2 90.48(7) . . ?
F5 Si1 F2 89.72(7) . . ?
F1 Si1 F2 89.73(7) . . ?
F3 Si1 F2 89.79(7) . . ?
F4 Si1 F2 179.12(8) . . ?
Si1 F2 Cu2 173.32(7) . . ?
Si1 F1 Cu1 161.48(8) . . ?
C22 N7 C24 106.53(16) . . ?
C22 N7 Cu2 124.30(14) . . ?
C24 N7 Cu2 127.76(13) . . ?
C1 N1 C2 106.84(16) . . ?
C1 N1 Cu1 120.56(14) . . ?
C2 N1 Cu1 130.96(13) . . ?
C8 N3 C10 106.43(16) . . ?
C8 N3 Cu1 130.97(14) . . ?
C10 N3 Cu1 122.57(13) . . ?
C15 N5 C17 106.45(17) . . ?
C15 N5 Cu2 124.59(14) . . ?
C17 N5 Cu2 128.87(14) . . ?
C15 N6 C16 106.51(17) . . ?
C15 N6 C18 124.03(18) . . ?
C16 N6 C18 129.42(18) . . ?
C8 N4 C9 107.20(17) . . ?
C8 N4 C11 127.32(18) . . ?
C9 N4 C11 125.47(18) . . ?
C22 N8 C23 107.31(16) . . ?
C22 N8 C25 126.30(17) . . ?
C23 N8 C25 126.39(17) . . ?
C1 N2 C3 107.25(17) . . ?
C1 N2 C4 126.43(19) . . ?
C3 N2 C4 126.32(18) . . ?
C9 C10 N3 109.03(18) . . ?
C9 C10 H10 125.5 . . ?
N3 C10 H10 125.5 . . ?
C19 C18 C20 121.12(18) . 2_676 ?
C19 C18 N6 117.33(18) . . ?
C20 C18 N6 121.51(19) 2_676 . ?
N1 C1 N2 110.57(19) . . ?
N1 C1 H1 124.7 . . ?
N2 C1 H1 124.7 . . ?
C19 C20 C18 116.1(2) . 2_676 ?
C19 C20 C21 118.82(19) . . ?
C18 C20 C21 125.02(19) 2_676 . ?
C5 C4 C6 122.08(19) . 2_576 ?
C5 C4 N2 117.5(2) . . ?
C6 C4 N2 120.42(19) 2_576 . ?
C18 C19 C20 122.79(19) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
N7 C22 N8 110.55(18) . . ?
N7 C22 H22 124.7 . . ?
N8 C22 H22 124.7 . . ?
N3 C8 N4 110.65(18) . . ?
N3 C8 H8 124.7 . . ?
N4 C8 H8 124.7 . . ?
N5 C15 N6 111.17(19) . . ?
N5 C15 H15 124.4 . . ?
N6 C15 H15 124.4 . . ?
C28 C25 C27 122.29(18) . . ?
C28 C25 N8 117.48(19) . . ?
C27 C25 N8 120.23(18) . . ?
C25 C28 C27 121.0(2) . 2_667 ?
C25 C28 H28 119.5 . . ?
C27 C28 H28 119.5 2_667 . ?
C3 C2 N1 109.02(19) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C24 C23 N8 106.46(18) . . ?
C24 C23 H23 126.8 . . ?
N8 C23 H23 126.8 . . ?
C2 C3 N2 106.32(19) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C14 C11 C13 122.95(19) . . ?
C14 C11 N4 117.6(2) . . ?
C13 C11 N4 119.5(2) . . ?
C10 C9 N4 106.68(19) . . ?
C10 C9 H9 126.7 . . ?
N4 C9 H9 126.7 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C25 C27 C28 116.68(19) . 2_667 ?
C25 C27 C26 124.51(19) . . ?
C28 C27 C26 118.8(2) 2_667 . ?
C23 C24 N7 109.12(18) . . ?
C23 C24 H24 125.4 . . ?
N7 C24 H24 125.4 . . ?
C11 C14 C13 121.1(2) . 2_677 ?
C11 C14 H14 119.5 . . ?
C13 C14 H14 119.5 2_677 . ?
C11 C13 C14 116.0(2) . 2_677 ?
C11 C13 C12 123.9(2) . . ?
C14 C13 C12 120.1(2) 2_677 . ?
C16 C17 N5 109.1(2) . . ?
C16 C17 H17 125.4 . . ?
N5 C17 H17 125.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C16 N6 106.8(2) . . ?
C17 C16 H16 126.6 . . ?
N6 C16 H16 126.6 . . ?
C4 C6 C5 116.2(2) 2_576 . ?
C4 C6 C7 124.2(2) 2_576 . ?
C5 C6 C7 119.6(2) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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 105.5(2) . . . . ?
F3 Si1 F1 Cu1 -75.0(3) . . . . ?
F4 Si1 F1 Cu1 15.7(3) . . . . ?
F2 Si1 F1 Cu1 -164.8(2) . . . . ?
C8 N3 C10 C9 -0.2(3) . . . . ?
Cu1 N3 C10 C9 178.01(16) . . . . ?
C15 N6 C18 C19 -41.9(3) . . . . ?
C16 N6 C18 C19 135.5(3) . . . . ?
C15 N6 C18 C20 135.7(2) . . . 2_676 ?
C16 N6 C18 C20 -46.8(3) . . . 2_676 ?
C2 N1 C1 N2 -0.2(2) . . . . ?
Cu1 N1 C1 N2 166.79(13) . . . . ?
C3 N2 C1 N1 0.7(2) . . . . ?
C4 N2 C1 N1 -179.11(19) . . . . ?
C1 N2 C4 C5 -129.5(2) . . . . ?
C3 N2 C4 C5 50.8(3) . . . . ?
C1 N2 C4 C6 51.8(3) . . . 2_576 ?
C3 N2 C4 C6 -127.9(3) . . . 2_576 ?
C20 C18 C19 C20 0.2(4) 2_676 . . . ?
N6 C18 C19 C20 177.8(2) . . . . ?
C18 C20 C19 C18 -0.1(4) 2_676 . . . ?
C21 C20 C19 C18 176.8(2) . . . . ?
C24 N7 C22 N8 0.6(2) . . . . ?
Cu2 N7 C22 N8 -166.70(14) . . . . ?
C23 N8 C22 N7 -1.1(3) . . . . ?
C25 N8 C22 N7 178.5(2) . . . . ?
C10 N3 C8 N4 -0.3(2) . . . . ?
Cu1 N3 C8 N4 -178.34(14) . . . . ?
C9 N4 C8 N3 0.7(3) . . . . ?
C11 N4 C8 N3 179.9(2) . . . . ?
C17 N5 C15 N6 0.1(2) . . . . ?
Cu2 N5 C15 N6 -176.57(13) . . . . ?
C16 N6 C15 N5 -0.1(3) . . . . ?
C18 N6 C15 N5 177.88(18) . . . . ?
C22 N8 C25 C28 129.6(2) . . . . ?
C23 N8 C25 C28 -50.9(3) . . . . ?
C22 N8 C25 C27 -51.0(3) . . . . ?
C23 N8 C25 C27 128.5(2) . . . . ?
C27 C25 C28 C27 -0.2(4) . . . 2_667 ?
N8 C25 C28 C27 179.2(2) . . . 2_667 ?
C1 N1 C2 C3 -0.4(2) . . . . ?
Cu1 N1 C2 C3 -165.50(15) . . . . ?
C22 N8 C23 C24 1.0(3) . . . . ?
C25 N8 C23 C24 -178.5(2) . . . . ?
N1 C2 C3 N2 0.8(3) . . . . ?
C1 N2 C3 C2 -0.9(2) . . . . ?
C4 N2 C3 C2 178.9(2) . . . . ?
C8 N4 C11 C14 -66.7(3) . . . . ?
C9 N4 C11 C14 112.3(3) . . . . ?
C8 N4 C11 C13 114.4(3) . . . . ?
C9 N4 C11 C13 -66.6(3) . . . . ?
N3 C10 C9 N4 0.7(3) . . . . ?
C8 N4 C9 C10 -0.8(3) . . . . ?
C11 N4 C9 C10 180.0(2) . . . . ?
C6 C4 C5 C6 -0.3(5) 2_576 . . . ?
N2 C4 C5 C6 -179.0(2) . . . . ?
C28 C25 C27 C28 0.2(4) . . . 2_667 ?
N8 C25 C27 C28 -179.2(2) . . . 2_667 ?
C28 C25 C27 C26 178.9(3) . . . . ?
N8 C25 C27 C26 -0.5(4) . . . . ?
N8 C23 C24 N7 -0.6(3) . . . . ?
C22 N7 C24 C23 0.0(2) . . . . ?
Cu2 N7 C24 C23 166.78(15) . . . . ?
C13 C11 C14 C13 -0.2(4) . . . 2_677 ?
N4 C11 C14 C13 -179.0(2) . . . 2_677 ?
C14 C11 C13 C14 0.2(4) . . . 2_677 ?
N4 C11 C13 C14 179.0(2) . . . 2_677 ?
C14 C11 C13 C12 179.0(3) . . . . ?
N4 C11 C13 C12 -2.1(4) . . . . ?
C15 N5 C17 C16 0.0(3) . . . . ?
Cu2 N5 C17 C16 176.39(18) . . . . ?
N5 C17 C16 N6 0.0(3) . . . . ?
C15 N6 C16 C17 0.0(3) . . . . ?
C18 N6 C16 C17 -177.8(2) . . . . ?
C4 C5 C6 C4 0.3(4) . . . 2_576 ?
C4 C5 C6 C7 -178.4(3) . . . . ?

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
C1 H1 F1 0.93 2.51 3.047(2) 117.4 2_566 yes
C1 H1 F3 0.93 2.39 3.314(3) 174.5 2_566 yes
C22 H22 F2 0.93 2.50 3.095(2) 121.8 2_666 yes
C22 H22 F6 0.93 2.31 3.175(3) 154.9 2_666 yes
C8 H8 F4 0.93 2.49 3.274(3) 141.8 2_566 yes
C15 H15 F2 0.93 2.48 3.078(2) 121.9 . yes
C15 H15 F5 0.93 2.46 3.282(3) 148.0 . yes
C2 H2 F4 0.93 2.51 3.373(3) 153.9 . yes
C17 H17 F3 0.93 2.52 3.432(3) 166.1 2_666 yes

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.055



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CO2@SIFSIX-bidmb-Cu_act
_database_code_depnum_ccdc_archive 'CCDC 2350657'
loop_
_audit_author_name
_audit_author_address
'Baiqiao Song'
;university of limerick
Ireland
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Cu F6 N8 Si'
_chemical_formula_sum            'C28 H26 Cu F6 N8 Si'
_chemical_formula_weight         680.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5027(2)
_cell_length_b                   13.1215(2)
_cell_length_c                   13.3760(2)
_cell_angle_alpha                61.138(2)
_cell_angle_beta                 77.6840(10)
_cell_angle_gamma                62.477(2)
_cell_volume                     1704.18(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17125
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.8170
_cell_measurement_theta_min      3.9910
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22113
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.666
_diffrn_reflns_theta_min         3.987
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  80.00   0.50    0.05    --  104.67-125.00-150.00   52
  2  ω     64.00  99.00   0.50    0.05    --  104.67-125.00   0.00   70
  3  ω     35.00  65.00   0.50    0.05    --  104.67-125.00  30.00   60
  4  ω     43.00  92.00   0.50    0.05    --  104.67-125.00  90.00   98
  5  ω     66.00 111.00   0.50    0.05    --  104.67-125.00 150.00   90
  6  ω     38.00  65.00   0.50    0.05    --  104.67-125.00 150.00   54
  7  ω     79.00 104.00   0.50    0.05    --  104.67 -94.00 120.00   50
  8  ω     41.00  94.00   0.50    0.05    --  104.67-125.00 -90.00  106
  9  ω     36.00 107.00   0.50    0.05    --  104.67-106.00 -87.20  142
 10  ω     68.00 100.00   0.50    0.05    --  104.67 -94.00 -90.00   64
 11  ω     35.00  62.00   0.50    0.05    --  104.67 -94.00 -90.00   54
 12  ω     -4.00  69.00   0.50    0.05    --   46.39 -77.00 150.00  146
 13  ω     -1.00  25.00   0.50    0.05    --   46.39 -48.00 159.00   52
 14  ω     39.00  68.00   0.50    0.05    --  104.67 -61.00 150.00   58
 15  ω    129.00 171.00   0.50    0.05    --  104.67  77.00  60.00   84
 16  ω     84.00 123.00   0.50    0.05    --  104.67  77.00  60.00   78
 17  ω    102.00 175.00   0.50    0.05    --  104.67  48.00 -52.00  146
 18  ω     93.00 169.00   0.50    0.05    --  104.67  30.00-120.00  152
 19  ω     99.00 174.00   0.50    0.05    --  104.67  45.00-150.00  150
 20  ω     45.00 119.00   0.50    0.05    --   46.39  48.00 -52.00  148
 21  ω   -171.00 -84.00   0.50    0.05    -- -100.00 -30.00  30.00  174
 22  ω   -139.00 -88.00   0.50    0.05    -- -100.00 -94.00  60.00  102
 23  ω   -165.00 -89.00   0.50    0.05    -- -100.00 -48.00 159.00  152
 24  ω   -118.00 -33.00   0.50    0.05    --  -46.39 -48.00 159.00  170
 25  ω   -120.00 -34.00   0.50    0.05    --  -46.39 -37.00  60.00  172
 26  ω    -54.00 -29.00   0.50    0.05    -- -100.00  45.00 150.00   50
 27  ω    -55.00 -27.00   0.50    0.05    -- -100.00  61.00 150.00   56
 28  ω    -70.00 -27.00   0.50    0.05    -- -100.00  61.00  30.00   86
 29  ω    -69.00 -38.00   0.50    0.05    -- -100.00  61.00   0.00   62
 30  ω    -73.00 -47.00   0.50    0.05    -- -100.00  61.00 -30.00   52
 31  ω    -53.00 -27.00   0.50    0.05    -- -100.00  45.00  30.00   52
 32  ω    -57.00 -31.00   0.50    0.05    -- -100.00  48.00 -52.00   52
 33  ω    -69.00 -43.00   0.50    0.05    -- -100.00  61.00-180.00   52
 34  ω    -57.00 -13.00   0.50    0.05    --  -46.39  48.00 -52.00   88
 35  ω    -10.00  17.00   0.50    0.05    --  -46.39  48.00 -52.00   54
 36  ω   -124.00 -36.00   0.50    0.05    -- -100.00 143.00  39.47  176
 37  ω    -93.00 -30.00   0.50    0.05    --  -46.39 125.00 -90.00  126
 38  ω   -111.00 -56.00   0.50    0.05    -- -100.00 125.00-180.00  110
 39  ω   -112.00 -61.00   0.50    0.05    -- -100.00 125.00 -30.00  102
 40  ω   -112.00 -41.00   0.50    0.05    -- -100.00 125.00   0.00  142
 41  ω   -108.00 -60.00   0.50    0.05    -- -100.00 110.00 179.40   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0876447000
_diffrn_orient_matrix_UB_12      -0.0410253000
_diffrn_orient_matrix_UB_13      -0.0200956000
_diffrn_orient_matrix_UB_21      0.0297771000
_diffrn_orient_matrix_UB_22      -0.1134410000
_diffrn_orient_matrix_UB_23      0.1202484000
_diffrn_orient_matrix_UB_31      -0.1036350000
_diffrn_orient_matrix_UB_32      0.0852262000
_diffrn_orient_matrix_UB_33      0.0493322000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6457
_reflns_number_total             6739
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     323
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.021
_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)+(0.0487P)²+2.0677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C23B, C23A, C22B, C22A, C21B, C21A, C20A, C20B, N6B, N6A, C19B, C19A, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C25B, C25A, C26A, C26B, N8A, N8B, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C23B \\sim C23A \\sim C22B \\sim C22A \\sim C21A \\sim C21B \\sim C20A \\sim
C20B \\sim N6B \\sim N6A \\sim C19B \\sim C19A \\sim C18 \\sim C17: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
N7 \\sim C25A \\sim C25B \\sim C26A \\sim C26B \\sim N8B \\sim N8A \\sim C24:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(H18A)=Sof(C19B)=Sof(H19B)=1-FVAR(1)
 Sof(H18)=Sof(C19A)=Sof(H19A)=FVAR(1)
 Sof(N6B)=1-FVAR(2)
 Sof(N6A)=FVAR(2)
 Sof(C20B)=1-FVAR(3)
 Sof(C20A)=FVAR(3)
 Sof(C22B)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C21B)=Sof(H21B)=1-FVAR(4)
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(4)
 Sof(C25B)=Sof(H25B)=1-FVAR(5)
 Sof(C25A)=Sof(H25A)=FVAR(5)
 Sof(C26B)=Sof(H26B)=1-FVAR(6)
 Sof(C26A)=Sof(H26A)=FVAR(6)
 Sof(N8B)=Sof(C28B)=Sof(C27B)=Sof(H27B)=Sof(C29B)=Sof(C30B)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=1-FVAR(7)
 Sof(N8A)=Sof(C28A)=Sof(C27A)=Sof(H27A)=Sof(C29A)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=FVAR(7)
 Fixed Sof: C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C16(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C24(H24), C9(H9), C18(H18A), C18(H18), C1(H1), C10(H10), C11(H11),
 C2(H2), C25B(H25B), C3(H3), C19B(H19B), C27B(H27B), C21B(H21B), C26B(H26B),
 C19A(H19A), C21A(H21A), C25A(H25A), C26A(H26A), C27A(H27A)
5.b Idealised Me refined as rotating group:
 C23B(H23A,H23B,H23C), C30B(H30A,H30B,H30C), C8(H8A,H8B,H8C), C12(H12A,H12B,
 H12C), C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C23A(H23D,H23E,H23F), C30A(H30D,
 H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.01424(10) Uani 1 2 d S T P . .
Cu2 Cu 1.000000 0.500000 0.500000 0.03428(14) Uani 1 2 d S T P . .
Si1 Si 0.73911(5) 0.40473(7) 0.71828(5) 0.03349(16) Uani 1 1 d . . . . .
F4 F 0.84641(11) 0.44009(14) 0.62144(10) 0.0344(3) Uani 1 1 d . . . . .
F1 F 0.65128(10) 0.45633(13) 0.60688(11) 0.0302(3) Uani 1 1 d . . . . .
F2 F 0.63031(12) 0.37444(16) 0.80910(12) 0.0407(3) Uani 1 1 d . . . . .
F6 F 0.67573(13) 0.55770(17) 0.70185(14) 0.0474(4) Uani 1 1 d . . . . .
F5 F 0.80117(12) 0.25651(15) 0.72488(12) 0.0424(3) Uani 1 1 d . . . . .
F3 F 0.82616(14) 0.3566(2) 0.82467(12) 0.0573(5) Uani 1 1 d . . . . .
N5 N 0.62057(15) 0.38721(16) 0.42988(14) 0.0257(4) Uani 1 1 d . . . . .
N7 N 0.47546(17) 0.34688(16) 0.61583(14) 0.0262(4) Uani 1 1 d . U . . .
N3 N 0.93124(15) 0.5242(2) 0.36500(16) 0.0323(4) Uani 1 1 d . . . . .
N1 N 0.89996(16) 0.6859(2) 0.46411(17) 0.0348(5) Uani 1 1 d . . . . .
N4 N 0.92672(17) 0.5155(2) 0.20684(16) 0.0344(5) Uani 1 1 d . . . . .
N2 N 0.74077(16) 0.8584(2) 0.45923(18) 0.0332(4) Uani 1 1 d . . . . .
N6B N 0.768(2) 0.204(2) 0.4402(17) 0.029(4) Uani 0.53(8) 1 d . U . A 2
N8B N 0.4832(10) 0.1731(8) 0.7705(5) 0.0303(14) Uani 0.67(2) 1 d . U . B 2
C14 C 0.96459(19) 0.5085(2) 0.10063(18) 0.0272(4) Uani 1 1 d . . . . .
C17 C 0.7204(2) 0.2931(2) 0.4858(2) 0.0366(6) Uani 1 1 d . U . . .
H17 H 0.754742 0.286262 0.546825 0.044 Uiso 1 1 calc R . . A 2
C4 C 0.61875(18) 0.9337(2) 0.4797(2) 0.0267(4) Uani 1 1 d . . . . .
C24 C 0.4920(2) 0.2875(2) 0.72707(17) 0.0305(5) Uani 1 1 d . U . . .
H24 H 0.536606 0.298712 0.767290 0.037 Uiso 1 1 calc R . . B 1
C9 C 0.98584(19) 0.5325(2) 0.2675(2) 0.0316(5) Uani 1 1 d . . . . .
H9 H 1.056236 0.548137 0.243243 0.038 Uiso 1 1 calc R . . . .
C18 C 0.6142(2) 0.3730(2) 0.33587(19) 0.0319(5) Uani 1 1 d . U . . .
H18A H 0.562503 0.437919 0.271633 0.038 Uiso 0.31(4) 1 calc R . . C 2
H18 H 0.548002 0.421536 0.284004 0.038 Uiso 0.69(4) 1 calc R . . C 1
C15 C 0.8803(2) 0.5743(2) 0.01455(19) 0.0307(5) Uani 1 1 d . . . . .
C1 C 0.78977(19) 0.7294(2) 0.5013(3) 0.0378(6) Uani 1 1 d . . . . .
H1 H 0.749722 0.676994 0.551229 0.045 Uiso 1 1 calc R . . . .
C13 C 1.0846(2) 0.4328(3) 0.08843(19) 0.0328(5) Uani 1 1 d . . . . .
C6 C 0.57327(19) 0.8892(2) 0.5872(2) 0.0311(5) Uani 1 1 d . . . . .
C10 C 0.8337(2) 0.5018(3) 0.3680(2) 0.0413(6) Uani 1 1 d . . . . .
H10 H 0.778014 0.491472 0.428748 0.050 Uiso 1 1 calc R . . . .
C11 C 0.8294(2) 0.4967(3) 0.2703(2) 0.0429(7) Uani 1 1 d . . . . .
H11 H 0.770818 0.482923 0.249561 0.051 Uiso 1 1 calc R . . . .
C7 C 0.4539(2) 0.9537(3) 0.60975(19) 0.0343(5) Uani 1 1 d . . . . .
C2 C 0.9238(2) 0.7913(3) 0.3945(2) 0.0492(7) Uani 1 1 d . . . . .
H2 H 0.997180 0.789552 0.355396 0.059 Uiso 1 1 calc R . . . .
C25B C 0.4630(17) 0.2657(13) 0.5834(12) 0.017(2) Uani 0.40(6) 1 d . U . B 2
H25B H 0.459653 0.279090 0.507469 0.021 Uiso 0.40(6) 1 calc R . . B 2
C3 C 0.8260(2) 0.8983(3) 0.3906(2) 0.0449(6) Uani 1 1 d . . . . .
H3 H 0.817933 0.984105 0.348547 0.054 Uiso 1 1 calc R . . . .
C28B C 0.4968(11) 0.0793(9) 0.8871(5) 0.0305(17) Uani 0.67(2) 1 d . . . B 2
C19B C 0.6939(17) 0.2505(16) 0.3482(13) 0.018(3) Uani 0.31(4) 1 d . U . A 2
H19B H 0.697305 0.208847 0.305202 0.022 Uiso 0.31(4) 1 calc R . . C 2
C27B C 0.6082(11) 0.0221(9) 0.9382(5) 0.0328(16) Uani 0.67(2) 1 d . . . B 2
H27B H 0.679761 0.028666 0.899960 0.039 Uiso 0.67(2) 1 calc R . . B 2
C29B C 0.4025(11) 0.0474(10) 0.9438(5) 0.0379(17) Uani 0.67(2) 1 d . . . B 2
C22B C 1.0792(14) -0.0264(13) 0.4276(9) 0.023(2) Uani 0.41(4) 1 d . U . A 2
C20B C 0.8764(19) 0.087(3) 0.4799(17) 0.024(3) Uani 0.42(7) 1 d . U . A 2
C23B C 1.1764(16) -0.0273(14) 0.3387(11) 0.034(3) Uani 0.41(4) 1 d . U . A 2
H23A H 1.252887 -0.055315 0.373121 0.051 Uiso 0.41(4) 1 calc GR . . A 2
H23B H 1.154074 0.059271 0.275811 0.051 Uiso 0.41(4) 1 calc GR . . A 2
H23C H 1.185491 -0.086384 0.309428 0.051 Uiso 0.41(4) 1 calc GR . . A 2
C21B C 0.9670(15) 0.0798(14) 0.3994(10) 0.026(3) Uani 0.41(4) 1 d . U . A 2
H21B H 0.952663 0.147752 0.324221 0.031 Uiso 0.41(4) 1 calc R . . A 2
C30B C 0.2780(12) 0.1135(11) 0.8908(7) 0.053(2) Uani 0.67(2) 1 d . . . B 2
H30A H 0.262129 0.202103 0.835088 0.080 Uiso 0.67(2) 1 calc GR . . B 2
H30B H 0.217125 0.113323 0.950723 0.080 Uiso 0.67(2) 1 calc GR . . B 2
H30C H 0.274311 0.067633 0.852480 0.080 Uiso 0.67(2) 1 calc GR . . B 2
C26B C 0.397(2) 0.2034(15) 0.6876(6) 0.030(3) Uani 0.39(3) 1 d . U . B 1
H26B H 0.360901 0.150890 0.694362 0.036 Uiso 0.39(3) 1 calc R . . B 1
C8 C 0.4222(3) 0.8770(3) 0.7334(3) 0.0171(7) Uani 0.5 1 d . . . . .
H8A H 0.350197 0.934483 0.757036 0.026 Uiso 0.5 1 calc GR . . . .
H8B H 0.489886 0.839129 0.784503 0.026 Uiso 0.5 1 calc GR . . . .
H8C H 0.406418 0.808682 0.737163 0.026 Uiso 0.5 1 calc GR . . . .
C12 C 1.1846(3) 0.3402(4) 0.1814(3) 0.0229(8) Uani 0.5 1 d . . . . .
H12A H 1.220953 0.388212 0.189056 0.034 Uiso 0.5 1 calc GR . . . .
H12B H 1.246650 0.274283 0.159704 0.034 Uiso 0.5 1 calc GR . . . .
H12C H 1.149634 0.299414 0.254353 0.034 Uiso 0.5 1 calc GR . . . .
C5 C 0.6368(5) 0.7928(5) 0.7084(5) 0.0507(14) Uani 0.5 1 d . . . . .
H5A H 0.634372 0.710198 0.734332 0.076 Uiso 0.5 1 calc GR . . . .
H5B H 0.594590 0.827855 0.763099 0.076 Uiso 0.5 1 calc GR . . . .
H5C H 0.720952 0.780719 0.702941 0.076 Uiso 0.5 1 calc GR . . . .
C16 C 0.7455(6) 0.6565(9) 0.0120(6) 0.076(2) Uani 0.5 1 d . . . . .
H16A H 0.701534 0.603347 0.034342 0.114 Uiso 0.5 1 calc GR . . . .
H16B H 0.720590 0.725602 -0.065364 0.114 Uiso 0.5 1 calc GR . . . .
H16C H 0.727445 0.693491 0.065346 0.114 Uiso 0.5 1 calc GR . . . .
C19A C 0.7207(10) 0.2762(10) 0.3313(7) 0.0263(18) Uani 0.69(4) 1 d . U . A 1
H19A H 0.742459 0.245215 0.275409 0.032 Uiso 0.69(4) 1 calc R . . C 1
N6A N 0.7922(17) 0.231(2) 0.4243(12) 0.020(3) Uani 0.47(8) 1 d . U . A 1
C20A C 0.9027(19) 0.1173(18) 0.4628(11) 0.026(3) Uani 0.58(7) 1 d . U . A 1
C21A C 0.9945(11) 0.1093(13) 0.3841(9) 0.030(2) Uani 0.59(4) 1 d . U . A 1
H21A H 0.981413 0.177585 0.309112 0.035 Uiso 0.59(4) 1 calc R . . A 1
C22A C 1.1058(11) 0.0033(13) 0.4125(9) 0.029(2) Uani 0.59(4) 1 d . U . A 1
C23A C 1.2049(12) -0.0022(13) 0.3249(10) 0.042(2) Uani 0.59(4) 1 d . U . A 1
H23D H 1.282829 -0.040847 0.362106 0.063 Uiso 0.59(4) 1 calc GR . . A 1
H23E H 1.189618 0.084733 0.265207 0.063 Uiso 0.59(4) 1 calc GR . . A 1
H23F H 1.206408 -0.054228 0.290737 0.063 Uiso 0.59(4) 1 calc GR . . A 1
C25A C 0.423(3) 0.2888(19) 0.5911(9) 0.035(3) Uani 0.60(6) 1 d . U . B 1
H25A H 0.407081 0.307191 0.516442 0.042 Uiso 0.60(6) 1 calc R . . B 1
C26A C 0.4567(13) 0.1637(9) 0.6814(4) 0.0309(19) Uani 0.61(3) 1 d . U . B 2
H26A H 0.437724 0.098972 0.686846 0.037 Uiso 0.61(3) 1 calc R . . B 2
N8A N 0.4348(14) 0.2067(12) 0.7765(8) 0.019(2) Uani 0.33(2) 1 d . U . B 1
C28A C 0.4510(13) 0.1135(11) 0.8950(10) 0.017(2) Uani 0.33(2) 1 d . . . B 1
C27A C 0.5612(14) 0.0572(12) 0.9453(9) 0.020(2) Uani 0.33(2) 1 d . . . B 1
H27A H 0.601025 0.112590 0.911713 0.025 Uiso 0.33(2) 1 calc R . . B 1
C29A C 0.3556(13) 0.0828(10) 0.9503(9) 0.014(2) Uani 0.33(2) 1 d . . . B 1
C30A C 0.2314(13) 0.1473(12) 0.9013(11) 0.030(3) Uani 0.33(2) 1 d . . . B 1
H30D H 0.217131 0.233605 0.840622 0.044 Uiso 0.33(2) 1 calc GR . . B 1
H30E H 0.171827 0.153364 0.961515 0.044 Uiso 0.33(2) 1 calc GR . . B 1
H30F H 0.223875 0.097268 0.869740 0.044 Uiso 0.33(2) 1 calc GR . . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 F1 2.3045(11) . ?
Cu1 F1 2.3045(11) 2_666 ?
Cu1 N5 2.0043(16) 2_666 ?
Cu1 N5 2.0043(16) . ?
Cu1 N7 1.9731(16) . ?
Cu1 N7 1.9731(16) 2_666 ?
Cu2 F4 2.4032(13) 2_766 ?
Cu2 F4 2.4033(13) . ?
Cu2 N3 1.9894(16) . ?
Cu2 N3 1.9893(16) 2_766 ?
Cu2 N1 2.013(2) 2_766 ?
Cu2 N1 2.013(2) . ?
Si1 F4 1.7166(14) . ?
Si1 F1 1.7093(13) . ?
Si1 F2 1.6771(14) . ?
Si1 F6 1.6981(18) . ?
Si1 F5 1.6915(17) . ?
Si1 F3 1.6634(15) . ?
N5 C17 1.313(3) . ?
N5 C18 1.380(3) . ?
N7 C24 1.314(3) . ?
N7 C25B 1.406(14) . ?
N7 C25A 1.387(10) . ?
N3 C9 1.315(3) . ?
N3 C10 1.370(3) . ?
N1 C1 1.314(3) . ?
N1 C2 1.374(4) . ?
N4 C14 1.432(2) . ?
N4 C9 1.356(3) . ?
N4 C11 1.377(3) . ?
N2 C4 1.438(3) . ?
N2 C1 1.351(3) . ?
N2 C3 1.373(3) . ?
N6B C17 1.412(15) . ?
N6B C19B 1.409(19) . ?
N6B C20B 1.435(13) . ?
N8B C24 1.373(6) . ?
N8B C28B 1.429(7) . ?
N8B C26A 1.377(7) . ?
C14 C15 1.378(3) . ?
C14 C13 1.393(3) . ?
C17 N6A 1.342(9) . ?
C4 C6 1.371(3) . ?
C4 C7 1.399(3) 2_676 ?
C24 N8A 1.377(10) . ?
C18 C19B 1.392(13) . ?
C18 C19A 1.367(6) . ?
C15 C13 1.388(3) 2_765 ?
C15 C16 1.522(7) . ?
C13 C12 1.544(4) . ?
C6 C7 1.387(3) . ?
C6 C5 1.581(6) . ?
C10 C11 1.354(3) . ?
C7 C8 1.545(4) . ?
C2 C3 1.356(4) . ?
C25B C26A 1.370(14) . ?
C28B C27B 1.384(8) . ?
C28B C29B 1.381(9) . ?
C27B C29B 1.405(9) 2_657 ?
C29B C30B 1.520(8) . ?
C22B C20B 1.186(14) 2_756 ?
C22B C23B 1.508(12) . ?
C22B C21B 1.402(12) . ?
C20B C21B 1.39(3) . ?
C26B C25A 1.335(13) . ?
C26B N8A 1.393(12) . ?
C19A N6A 1.403(15) . ?
N6A C20A 1.434(11) . ?
C20A C21A 1.38(2) . ?
C20A C22A 1.68(3) 2_756 ?
C21A C22A 1.393(9) . ?
C22A C23A 1.514(9) . ?
N8A C28A 1.444(15) . ?
C28A C27A 1.368(15) . ?
C28A C29A 1.383(14) . ?
C27A C29A 1.67(2) 2_657 ?
C29A C30A 1.497(13) . ?

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
F1 Cu1 F1 180.0 . 2_666 ?
N5 Cu1 F1 89.82(6) . 2_666 ?
N5 Cu1 F1 89.82(6) 2_666 . ?
N5 Cu1 F1 90.18(6) 2_666 2_666 ?
N5 Cu1 F1 90.18(6) . . ?
N5 Cu1 N5 180.0 2_666 . ?
N7 Cu1 F1 92.17(6) 2_666 2_666 ?
N7 Cu1 F1 87.83(6) 2_666 . ?
N7 Cu1 F1 92.17(6) . . ?
N7 Cu1 F1 87.83(6) . 2_666 ?
N7 Cu1 N5 86.66(8) 2_666 2_666 ?
N7 Cu1 N5 93.34(8) 2_666 . ?
N7 Cu1 N5 93.34(8) . 2_666 ?
N7 Cu1 N5 86.66(8) . . ?
N7 Cu1 N7 180.0 2_666 . ?
F4 Cu2 F4 180.00(4) 2_766 . ?
N3 Cu2 F4 91.50(6) . . ?
N3 Cu2 F4 88.50(6) . 2_766 ?
N3 Cu2 F4 91.50(6) 2_766 2_766 ?
N3 Cu2 F4 88.50(6) 2_766 . ?
N3 Cu2 N3 180.0 2_766 . ?
N3 Cu2 N1 90.95(8) . . ?
N3 Cu2 N1 90.95(8) 2_766 2_766 ?
N3 Cu2 N1 89.05(8) 2_766 . ?
N3 Cu2 N1 89.05(8) . 2_766 ?
N1 Cu2 F4 91.75(7) . . ?
N1 Cu2 F4 91.75(7) 2_766 2_766 ?
N1 Cu2 F4 88.25(7) . 2_766 ?
N1 Cu2 F4 88.25(7) 2_766 . ?
N1 Cu2 N1 180.0 . 2_766 ?
F1 Si1 F4 88.52(6) . . ?
F2 Si1 F4 177.86(8) . . ?
F2 Si1 F1 89.58(7) . . ?
F2 Si1 F6 90.51(8) . . ?
F2 Si1 F5 91.56(8) . . ?
F6 Si1 F4 88.44(8) . . ?
F6 Si1 F1 88.46(7) . . ?
F5 Si1 F4 89.38(7) . . ?
F5 Si1 F1 88.22(7) . . ?
F5 Si1 F6 176.07(8) . . ?
F3 Si1 F4 90.29(7) . . ?
F3 Si1 F1 178.69(9) . . ?
F3 Si1 F2 91.60(7) . . ?
F3 Si1 F6 90.96(10) . . ?
F3 Si1 F5 92.32(9) . . ?
Si1 F4 Cu2 172.85(8) . . ?
Si1 F1 Cu1 163.12(8) . . ?
C17 N5 Cu1 119.84(14) . . ?
C17 N5 C18 107.25(17) . . ?
C18 N5 Cu1 132.06(14) . . ?
C24 N7 Cu1 130.12(14) . . ?
C24 N7 C25B 107.8(6) . . ?
C24 N7 C25A 106.5(4) . . ?
C25B N7 Cu1 120.6(6) . . ?
C25A N7 Cu1 123.1(4) . . ?
C9 N3 Cu2 126.06(15) . . ?
C9 N3 C10 107.42(17) . . ?
C10 N3 Cu2 124.58(15) . . ?
C1 N1 Cu2 123.4(2) . . ?
C1 N1 C2 106.3(2) . . ?
C2 N1 Cu2 130.21(16) . . ?
C9 N4 C14 125.88(18) . . ?
C9 N4 C11 107.39(17) . . ?
C11 N4 C14 126.56(18) . . ?
C1 N2 C4 123.9(2) . . ?
C1 N2 C3 106.7(2) . . ?
C3 N2 C4 129.2(2) . . ?
C17 N6B C20B 125.0(13) . . ?
C19B N6B C17 108.4(7) . . ?
C19B N6B C20B 126.6(13) . . ?
C24 N8B C28B 127.4(5) . . ?
C24 N8B C26A 107.9(4) . . ?
C26A N8B C28B 124.7(5) . . ?
C15 C14 N4 118.89(19) . . ?
C15 C14 C13 122.00(19) . . ?
C13 C14 N4 119.09(19) . . ?
N5 C17 N6B 108.7(5) . . ?
N5 C17 N6A 111.6(4) . . ?
C6 C4 N2 118.6(2) . . ?
C6 C4 C7 120.77(19) . 2_676 ?
C7 C4 N2 120.5(2) 2_676 . ?
N7 C24 N8B 109.5(3) . . ?
N7 C24 N8A 109.7(4) . . ?
N3 C9 N4 109.88(19) . . ?
N5 C18 C19B 110.6(5) . . ?
C19A C18 N5 107.2(3) . . ?
C14 C15 C13 119.6(2) . 2_765 ?
C14 C15 C16 130.3(3) . . ?
C13 C15 C16 110.0(3) 2_765 . ?
N1 C1 N2 111.2(2) . . ?
C14 C13 C12 127.8(2) . . ?
C15 C13 C14 118.4(2) 2_765 . ?
C15 C13 C12 113.4(2) 2_765 . ?
C4 C6 C7 120.9(2) . . ?
C4 C6 C5 131.9(3) . . ?
C7 C6 C5 105.1(3) . . ?
C11 C10 N3 108.9(2) . . ?
C10 C11 N4 106.4(2) . . ?
C4 C7 C8 130.9(2) 2_676 . ?
C6 C7 C4 118.3(2) . 2_676 ?
C6 C7 C8 110.6(2) . . ?
C3 C2 N1 109.1(2) . . ?
C26A C25B N7 107.3(10) . . ?
C2 C3 N2 106.6(3) . . ?
C27B C28B N8B 116.8(5) . . ?
C29B C28B N8B 120.6(6) . . ?
C29B C28B C27B 122.6(5) . . ?
C18 C19B N6B 102.8(12) . . ?
C28B C29B C30B 123.2(6) . . ?
C27B C29B C30B 107.1(9) 2_657 . ?
C20B C22B C23B 109.9(16) 2_756 . ?
C20B C22B C21B 123.5(9) 2_756 . ?
C21B C22B C23B 118.9(8) . . ?
C22B C20B N6B 127.6(9) 2_756 . ?
C22B C20B C21B 109.2(15) 2_756 . ?
C21B C20B N6B 115(2) . . ?
C20B C21B C22B 121.0(10) . . ?
C25A C26B N8A 106.2(7) . . ?
C18 C19A N6A 107.4(5) . . ?
C17 N6A C19A 105.2(8) . . ?
C17 N6A C20A 126.2(7) . . ?
C19A N6A C20A 126.1(11) . . ?
N6A C20A C22A 115(2) . 2_756 ?
C21A C20A N6A 116.6(16) . . ?
C21A C20A C22A 126.8(8) . 2_756 ?
C20A C21A C22A 121.4(7) . . ?
C21A C22A C20A 110.3(7) . 2_756 ?
C21A C22A C23A 120.2(6) . . ?
C23A C22A C20A 128.0(6) . 2_756 ?
C26B C25A N7 110.1(7) . . ?
C25B C26A N8B 106.7(7) . . ?
C24 N8A C26B 106.6(7) . . ?
C24 N8A C28A 123.3(9) . . ?
C26B N8A C28A 126.8(9) . . ?
C27A C28A N8A 118.2(9) . . ?
C27A C28A C29A 123.6(10) . . ?
C29A C28A N8A 118.2(9) . . ?
C28A C27A C29A 137.1(10) . 2_657 ?
C28A C29A C27A 95.8(9) . 2_657 ?
C28A C29A C30A 125.4(9) . . ?
C30A C29A C27A 136.7(10) . 2_657 ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 0.012 0.000 300 66 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.624
_oxdiff_exptl_absorpt_empirical_full_min 0.571
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C2H4@SIFSIX-bidmb-Cu_act_in-situ
_database_code_depnum_ccdc_archive 'CCDC 2361232'
loop_
_audit_author_name
_audit_author_address
'Lisa Mercene van Wyk'
;Chengdu University of Technology
China
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            C2H4@SIFSIX-bidmb-Cu_act_in-situ
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cu F6 N8 Si'
_chemical_formula_sum            'C28 H28 Cu F6 N8 Si'
_chemical_formula_weight         682.21

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7993(4)
_cell_length_b                   13.3073(5)
_cell_length_c                   13.4067(5)
_cell_angle_alpha                107.373(2)
_cell_angle_beta                 101.567(2)
_cell_angle_gamma                118.290(2)
_cell_volume                     1752.89(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.03

_exptl_crystal_description       Block
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.718
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55897
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.742
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8713
_reflns_number_gt                6493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+1.1868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8713
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.065



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CO2@SIFSIX-bidmb-Cu_act_in-situ
_database_code_depnum_ccdc_archive 'CCDC 2361233'
loop_
_audit_author_name
_audit_author_address
'Lisa Mercene van Wyk'
;Chengdu University of Technology
China
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            CO2@SIFSIX-bidmb-Cu_act_in-situ
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cu F6 N8 Si'
_chemical_formula_sum            'C28 H28 Cu F6 N8 Si'
_chemical_formula_weight         684.40

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6837(5)
_cell_length_b                   13.3315(9)
_cell_length_c                   13.4082(5)
_cell_angle_alpha                107.043(3)
_cell_angle_beta                 101.918(2)
_cell_angle_gamma                118.388(3)
_cell_volume                     1738.32(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.61

_exptl_crystal_description       Block
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42742
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.743
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8627
_reflns_number_gt                5799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+2.4029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8627
_refine_ls_number_parameters     612
_refine_ls_number_restraints     1156
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         0.857
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.067



# start Validation Reply Form
_vrf_CHEMW01_TP_1barCO2_squeeze  
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: Small descrepencies are present owing to the manner in which 
the disorder was modelled. These discrepencies are not large.
;

# end Validation Reply Form
