# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_oo_tw
_database_code_depnum_ccdc_archive 'CCDC 2034435'
loop_
_audit_author_name
_audit_author_address
'Song Song'
;university of limerick
Ireland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-23
_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        ?
_chemical_formula_moiety         'C24 H20 Cu F6 N8 Si, 2(C3 H4)'
_chemical_formula_sum            'C30 H28 Cu F6 N8 Si'
_chemical_formula_weight         706.23
_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                   12.3857(8)
_cell_length_b                   12.4230(8)
_cell_length_c                   13.1942(9)
_cell_angle_alpha                63.892(3)
_cell_angle_beta                 88.521(4)
_cell_angle_gamma                64.842(4)
_cell_volume                     1617.28(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.761
_cell_measurement_theta_min      4.023
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             722
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6757
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.932
_diffrn_reflns_theta_min         4.023
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5828
_reflns_number_total             6757
_reflns_special_details          
;
 _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    ?
_refine_diff_density_max         2.800
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.1433
_refine_ls_restrained_S_all      1.055
_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)+(0.1260P)²+32.8263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3746
_refine_ls_wR_factor_ref         0.3813
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.689(9)
 0.311(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C33-C32
 1.16 with sigma of 0.02
 C32-C31
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C16 \\sim C17 \\sim C18: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
5. Others
 Fixed Sof: C28(0.5) H28(0.5) C29(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) C33(0.5) H33(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24)
6.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
6.c :
 C25(H25), C28(H28), C33(H33)
;
_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 1.500000 -0.500000 1.500000 0.0158(4) Uani 1 2 d S T P . .
Cu2 Cu 1.000000 0.500000 0.500000 0.0177(4) Uani 1 2 d S T P . .
Si03 Si 0.7020(2) 0.6301(3) 0.2759(2) 0.0202(5) Uani 1 1 d . . . . .
F1 F 0.8277(5) 0.5573(6) 0.3782(5) 0.0282(12) Uani 1 1 d . . . . .
F2 F 0.7788(6) 0.6772(7) 0.1734(5) 0.0381(15) Uani 1 1 d . . . . .
F3 F 0.5770(5) 0.7021(7) 0.1785(5) 0.0362(14) Uani 1 1 d . . . . .
F4 F 0.6276(5) 0.5819(5) 0.3848(5) 0.0259(11) Uani 1 1 d . . . . .
F5 F 0.7471(6) 0.4815(6) 0.2768(5) 0.0326(13) Uani 1 1 d . . . . .
F6 F 0.6583(5) 0.7764(5) 0.2824(5) 0.0301(12) Uani 1 1 d . . . . .
N1 N 0.9855(7) 0.3421(9) 0.6246(8) 0.032(2) Uani 1 1 d . . . . .
N2 N 1.0390(8) 0.1385(8) 0.7668(7) 0.0292(18) Uani 1 1 d . . . . .
N3 N 1.3027(8) -0.3394(9) 1.1769(8) 0.0339(19) Uani 1 1 d . . . . .
N4 N 1.4070(7) -0.4573(9) 1.3559(7) 0.0274(17) Uani 1 1 d . . . . .
N5 N 1.3992(7) -0.3108(8) 1.4758(7) 0.0257(17) Uani 1 1 d . . . . .
N6 N 1.2331(8) -0.1399(8) 1.4651(8) 0.036(2) Uani 1 1 d . . . . .
N7 N 1.1062(8) 0.3817(9) 0.4350(8) 0.0313(18) Uani 1 1 d . . . . .
N8 N 1.2671(8) 0.2228(9) 0.4264(8) 0.0327(19) Uani 1 1 d . . . . .
C1 C 1.0681(10) 0.2400(10) 0.7153(10) 0.034(2) Uani 1 1 d . . . . .
H1 H 1.139964 0.237989 0.741541 0.040 Uiso 1 1 calc R . . . .
C2 C 0.8954(11) 0.3077(12) 0.6167(11) 0.043(3) Uani 1 1 d . . . . .
H2 H 0.823013 0.362491 0.559363 0.052 Uiso 1 1 calc R . . . .
C3 C 0.9274(11) 0.1816(13) 0.7050(11) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.881738 0.132913 0.720948 0.055 Uiso 1 1 calc R . . . .
C4 C 1.1095(9) 0.0135(11) 0.8665(9) 0.033(2) Uani 1 1 d . . . . .
C5 C 1.0630(11) -0.0775(12) 0.9170(10) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.986497 -0.058747 0.882195 0.050 Uiso 1 1 calc R . . . .
C6 C 1.1290(12) -0.1970(12) 1.0194(10) 0.042(3) Uani 1 1 d . . . . .
H6 H 1.096502 -0.258552 1.055119 0.051 Uiso 1 1 calc R . . . .
C7 C 1.2415(10) -0.2256(10) 1.0687(9) 0.033(2) Uani 1 1 d . . . . .
C8 C 1.2881(12) -0.1375(14) 1.0131(11) 0.050(3) Uani 1 1 d . . . . .
H8 H 1.368051 -0.160474 1.043517 0.060 Uiso 1 1 calc R . . . .
C9 C 1.2228(12) -0.0163(13) 0.9143(11) 0.047(3) Uani 1 1 d . . . . .
H9 H 1.255443 0.045304 0.879862 0.056 Uiso 1 1 calc R . . . .
C10 C 1.2945(12) -0.4585(11) 1.2282(10) 0.043(3) Uani 1 1 d . . . . .
H10 H 1.251180 -0.484446 1.192730 0.052 Uiso 1 1 calc R . . . .
C11 C 1.3581(11) -0.5316(11) 1.3370(10) 0.041(3) Uani 1 1 d . . . . .
H11 H 1.368251 -0.618391 1.391426 0.049 Uiso 1 1 calc R . . . .
C12 C 1.3703(9) -0.3433(10) 1.2575(9) 0.029(2) Uani 1 1 d . . . . .
H12 H 1.389492 -0.272783 1.245618 0.035 Uiso 1 1 calc R . . . .
C13 C 1.2996(8) -0.2758(9) 1.5157(9) 0.0255(19) Uani 1 1 d . . . . .
H13 H 1.276715 -0.337605 1.572726 0.031 Uiso 1 1 calc R . . . .
C14 C 1.4001(9) -0.1907(10) 1.3962(9) 0.029(2) Uani 1 1 d . . . . .
H14 H 1.461949 -0.184106 1.353413 0.034 Uiso 1 1 calc R . . . .
C15 C 1.2969(9) -0.0848(10) 1.3909(10) 0.033(2) Uani 1 1 d . . . . .
H15 H 1.273821 0.008572 1.344891 0.039 Uiso 1 1 calc R . . . .
C16 C 1.1161(9) -0.0701(10) 1.4852(10) 0.032(2) Uani 1 1 d . U . . .
C17 C 1.0482(12) 0.0662(13) 1.4144(13) 0.056(3) Uani 1 1 d . U . . .
H17 H 1.081547 0.113580 1.355912 0.067 Uiso 1 1 calc R . . . .
C18 C 0.9317(13) 0.1351(13) 1.4274(13) 0.063(4) Uani 1 1 d . U . . .
H18 H 0.884264 0.228487 1.375371 0.076 Uiso 1 1 calc R . . . .
C19 C 1.2140(8) 0.2808(9) 0.4926(9) 0.0251(19) Uani 1 1 d . . . . .
H19 H 1.249184 0.252872 0.568576 0.030 Uiso 1 1 calc R . . . .
C20 C 1.0900(10) 0.3912(11) 0.3281(9) 0.033(2) Uani 1 1 d . . . . .
H20 H 1.019309 0.455686 0.269273 0.039 Uiso 1 1 calc R . . . .
C21 C 1.1898(9) 0.2951(11) 0.3193(10) 0.031(2) Uani 1 1 d . . . . .
H21 H 1.204127 0.280193 0.254397 0.038 Uiso 1 1 calc R . . . .
C22 C 1.3847(8) 0.1104(10) 0.4631(10) 0.030(2) Uani 1 1 d . . . . .
C23 C 1.4245(9) 0.0112(11) 0.5792(9) 0.033(2) Uani 1 1 d . . . . .
H23 H 1.373140 0.019954 0.632853 0.039 Uiso 1 1 calc R . . . .
C24 C 1.5380(10) -0.0990(11) 0.6155(10) 0.034(2) Uani 1 1 d . . . . .
H24 H 1.564052 -0.167324 0.693663 0.040 Uiso 1 1 calc R . . . .
C25 C 1.444(3) -0.669(3) 1.047(2) 0.117(9) Uani 1 1 d . . . . .
H25 H 1.389690 -0.669226 0.998701 0.140 Uiso 1 1 calc R . . . .
C26 C 1.517(3) -0.668(3) 1.1118(19) 0.103(8) Uani 1 1 d . . . . .
C27 C 1.600(3) -0.669(3) 1.191(2) 0.118(9) Uani 1 1 d . . . . .
H27A H 1.631440 -0.605475 1.146448 0.177 Uiso 1 1 calc GR . . . .
H27B H 1.667756 -0.760112 1.233386 0.177 Uiso 1 1 calc GR . . . .
H27C H 1.555547 -0.642012 1.245016 0.177 Uiso 1 1 calc GR . . . .
C28 C 0.907(4) -0.297(6) 0.965(4) 0.096(12) Uani 0.5 1 d . U . A 2
H28 H 0.835421 -0.259340 0.991762 0.116 Uiso 0.5 1 calc R . . A 2
C29 C 0.997(4) -0.344(5) 0.930(3) 0.083(10) Uani 0.5 1 d . U . A 2
C30 C 1.103(4) -0.401(5) 0.895(3) 0.085(11) Uani 0.5 1 d . U . A 2
H30A H 1.083130 -0.387960 0.817999 0.127 Uiso 0.5 1 calc GR . . A 2
H30B H 1.147860 -0.497696 0.949128 0.127 Uiso 0.5 1 calc GR . . A 2
H30C H 1.153869 -0.357466 0.893440 0.127 Uiso 0.5 1 calc GR . . A 2
C31 C 0.807(5) -0.189(6) 0.902(5) 0.14(2) Uani 0.5 1 d D U . B 1
H31A H 0.812499 -0.167748 0.821501 0.212 Uiso 0.5 1 calc GR . . B 1
H31B H 0.837783 -0.286182 0.949408 0.212 Uiso 0.5 1 calc GR . . B 1
H31C H 0.857059 -0.159297 0.929332 0.212 Uiso 0.5 1 calc GR . . B 1
C32 C 0.681(5) -0.118(6) 0.909(6) 0.14(2) Uani 0.5 1 d D U . B 1
C33 C 0.580(6) -0.045(6) 0.903(5) 0.15(2) Uani 0.5 1 d D U . B 1
H33 H 0.498421 0.015037 0.898288 0.179 Uiso 0.5 1 calc R . . 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 F4 2.393(5) 2_757 ?
Cu1 F4 2.393(5) 1_646 ?
Cu1 N4 1.983(8) . ?
Cu1 N4 1.983(8) 2_848 ?
Cu1 N5 2.013(8) . ?
Cu1 N5 2.013(8) 2_848 ?
Cu2 F1 2.350(5) . ?
Cu2 F1 2.350(5) 2_766 ?
Cu2 N1 2.007(8) . ?
Cu2 N1 2.007(8) 2_766 ?
Cu2 N7 2.008(9) 2_766 ?
Cu2 N7 2.008(9) . ?
Si03 F1 1.702(6) . ?
Si03 F2 1.670(6) . ?
Si03 F3 1.662(6) . ?
Si03 F4 1.708(6) . ?
Si03 F5 1.680(6) . ?
Si03 F6 1.703(6) . ?
N1 C1 1.308(13) . ?
N1 C2 1.375(14) . ?
N2 C1 1.343(13) . ?
N2 C3 1.380(13) . ?
N2 C4 1.419(13) . ?
N3 C7 1.407(13) . ?
N3 C10 1.379(14) . ?
N3 C12 1.342(14) . ?
N4 C11 1.402(13) . ?
N4 C12 1.328(12) . ?
N5 C13 1.304(12) . ?
N5 C14 1.401(12) . ?
N6 C13 1.352(12) . ?
N6 C15 1.372(13) . ?
N6 C16 1.426(12) . ?
N7 C19 1.312(12) . ?
N7 C20 1.376(14) . ?
N8 C19 1.355(12) . ?
N8 C21 1.394(14) . ?
N8 C22 1.420(13) . ?
C2 C3 1.363(16) . ?
C4 C5 1.387(16) . ?
C4 C9 1.380(15) . ?
C5 C6 1.399(16) . ?
C6 C7 1.384(15) . ?
C7 C8 1.370(16) . ?
C8 C9 1.383(16) . ?
C10 C11 1.345(15) . ?
C14 C15 1.365(14) . ?
C16 C17 1.373(15) . ?
C16 C18 1.373(16) 2_758 ?
C17 C18 1.382(17) . ?
C20 C21 1.352(15) . ?
C22 C23 1.403(15) . ?
C22 C24 1.405(15) 2_856 ?
C23 C24 1.380(15) . ?
C25 C26 1.26(4) . ?
C26 C27 1.47(3) . ?
C28 C29 1.20(5) . ?
C29 C30 1.38(5) . ?
C31 C32 1.46(2) . ?
C32 C33 1.17(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
F4 Cu1 F4 180.0 1_646 2_757 ?
N4 Cu1 F4 92.8(3) . 2_757 ?
N4 Cu1 F4 92.8(3) 2_848 1_646 ?
N4 Cu1 F4 87.2(3) 2_848 2_757 ?
N4 Cu1 F4 87.2(3) . 1_646 ?
N4 Cu1 N4 180.0 2_848 . ?
N4 Cu1 N5 91.6(4) . . ?
N4 Cu1 N5 88.4(4) 2_848 . ?
N4 Cu1 N5 91.6(4) 2_848 2_848 ?
N4 Cu1 N5 88.4(4) . 2_848 ?
N5 Cu1 F4 86.9(3) 2_848 2_757 ?
N5 Cu1 F4 93.1(3) 2_848 1_646 ?
N5 Cu1 F4 93.1(3) . 2_757 ?
N5 Cu1 F4 86.9(3) . 1_646 ?
N5 Cu1 N5 180.0 2_848 . ?
F1 Cu2 F1 180.0 2_766 . ?
N1 Cu2 F1 88.7(3) 2_766 . ?
N1 Cu2 F1 88.7(3) . 2_766 ?
N1 Cu2 F1 91.3(3) 2_766 2_766 ?
N1 Cu2 F1 91.3(3) . . ?
N1 Cu2 N1 180.0 . 2_766 ?
N1 Cu2 N7 90.2(4) 2_766 2_766 ?
N1 Cu2 N7 89.8(4) 2_766 . ?
N1 Cu2 N7 89.8(4) . 2_766 ?
N1 Cu2 N7 90.2(4) . . ?
N7 Cu2 F1 90.2(3) 2_766 . ?
N7 Cu2 F1 90.2(3) . 2_766 ?
N7 Cu2 F1 89.8(3) 2_766 2_766 ?
N7 Cu2 F1 89.8(3) . . ?
N7 Cu2 N7 180.0(4) 2_766 . ?
F1 Si03 F4 88.0(3) . . ?
F1 Si03 F6 88.6(3) . . ?
F2 Si03 F1 89.7(3) . . ?
F2 Si03 F4 177.5(3) . . ?
F2 Si03 F5 91.9(3) . . ?
F2 Si03 F6 90.1(3) . . ?
F3 Si03 F1 178.5(3) . . ?
F3 Si03 F2 91.6(3) . . ?
F3 Si03 F4 90.7(3) . . ?
F3 Si03 F5 91.5(3) . . ?
F3 Si03 F6 90.6(3) . . ?
F5 Si03 F1 89.3(3) . . ?
F5 Si03 F4 89.2(3) . . ?
F5 Si03 F6 177.1(3) . . ?
F6 Si03 F4 88.8(3) . . ?
Si03 F1 Cu2 168.4(3) . . ?
Si03 F4 Cu1 163.2(3) . 1_464 ?
C1 N1 Cu2 127.6(7) . . ?
C1 N1 C2 106.5(9) . . ?
C2 N1 Cu2 124.6(7) . . ?
C1 N2 C3 106.4(8) . . ?
C1 N2 C4 125.9(9) . . ?
C3 N2 C4 127.7(9) . . ?
C10 N3 C7 129.1(10) . . ?
C12 N3 C7 124.2(9) . . ?
C12 N3 C10 106.1(8) . . ?
C11 N4 Cu1 129.0(7) . . ?
C12 N4 Cu1 125.3(7) . . ?
C12 N4 C11 105.6(8) . . ?
C13 N5 Cu1 122.5(6) . . ?
C13 N5 C14 106.5(8) . . ?
C14 N5 Cu1 129.3(6) . . ?
C13 N6 C15 107.7(8) . . ?
C13 N6 C16 124.7(9) . . ?
C15 N6 C16 127.5(8) . . ?
C19 N7 Cu2 121.9(7) . . ?
C19 N7 C20 107.7(9) . . ?
C20 N7 Cu2 130.3(7) . . ?
C19 N8 C21 108.6(8) . . ?
C19 N8 C22 123.5(9) . . ?
C21 N8 C22 127.8(9) . . ?
N1 C1 N2 111.8(9) . . ?
C3 C2 N1 108.5(10) . . ?
C2 C3 N2 106.7(9) . . ?
C5 C4 N2 119.7(9) . . ?
C9 C4 N2 120.1(10) . . ?
C9 C4 C5 120.2(10) . . ?
C4 C5 C6 119.8(10) . . ?
C7 C6 C5 120.0(11) . . ?
C6 C7 N3 119.9(10) . . ?
C8 C7 N3 121.2(10) . . ?
C8 C7 C6 118.7(10) . . ?
C7 C8 C9 122.3(11) . . ?
C4 C9 C8 118.8(11) . . ?
C11 C10 N3 108.3(10) . . ?
C10 C11 N4 108.0(10) . . ?
N4 C12 N3 111.9(9) . . ?
N5 C13 N6 111.1(8) . . ?
C15 C14 N5 108.2(9) . . ?
C14 C15 N6 106.4(9) . . ?
C17 C16 N6 119.3(10) . . ?
C17 C16 C18 118.6(10) . 2_758 ?
C18 C16 N6 122.1(10) 2_758 . ?
C16 C17 C18 120.6(12) . . ?
C16 C18 C17 120.7(12) 2_758 . ?
N7 C19 N8 109.1(9) . . ?
C21 C20 N7 109.8(10) . . ?
C20 C21 N8 104.7(9) . . ?
C23 C22 N8 119.6(10) . . ?
C23 C22 C24 119.9(9) . 2_856 ?
C24 C22 N8 120.5(10) 2_856 . ?
C24 C23 C22 120.0(10) . . ?
C23 C24 C22 120.1(10) . 2_856 ?
C25 C26 C27 178(3) . . ?
C28 C29 C30 178(5) . . ?
C33 C32 C31 170(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.689(9)
2 0.311(9)

# start Validation Reply Form
_vrf_PLAT084_oo_tw               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The crystal was obtained after heating at 120 degree for 
several hours and the phase transformation after gas uptake resulted in 
the appearance of small crystal domains in the big crystal which affected 
the final quality of the structural model.
;
_vrf_PLAT341_oo_tw               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02306 Ang.  
RESPONSE: The poor diffraction dataset and the disturbance from 
other small crystal domains led to the titled problem.
;
# 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_oo_tw_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2044416'
loop_
_audit_author_name
_audit_author_address
'Song Song'
;university of limerick
Ireland
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-11-14
_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        ?
_chemical_formula_moiety         'C24 H20 Cu F6 N8 Si, 1.5(C3 H8)'
_chemical_formula_sum            'C28.50 H32 Cu F6 N8 Si'
_chemical_formula_weight         692.25
_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 0.0033 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                   12.4086(10)
_cell_length_b                   12.7851(11)
_cell_length_c                   13.5849(12)
_cell_angle_alpha                65.814(2)
_cell_angle_beta                 68.712(2)
_cell_angle_gamma                63.821(2)
_cell_volume                     1720.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.015
_cell_measurement_theta_min      2.788
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1089 before and 0.0877 after correction. The Ratio of minimum to maximum transmission is 0.6805. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6046
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.146
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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                4966
_reflns_number_total             6046
_reflns_special_details          
;
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    ?
_refine_diff_density_max         2.087
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.1172
_refine_ls_restrained_S_all      1.067
_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)+(0.1652P)²+15.4966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3271
_refine_ls_wR_factor_ref         0.3433
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.622(6)
 0.378(6)
2. 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
3. Restrained distances
 C28-C27
 1.5 with sigma of 0.02
 C27-C26
 1.5 with sigma of 0.02
 C28-C26
 2.8 with sigma of 0.02
 C30-C31
 1.5 with sigma of 0.02
 C30-C29
 1.5 with sigma of 0.02
 C31-C29
 2.8 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C30(H30A,H30B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C24(H24), C25(H25)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C)
;
_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 0.000000 0.0293(4) Uani 1 2 d S T P . .
Cu2 Cu 0.000000 0.500000 1.000000 0.0305(4) Uani 1 2 d S T P . .
Si1 Si -0.3001(2) 0.4312(2) 1.2104(2) 0.0318(6) Uani 1 1 d . . . . .
F1 F -0.1747(5) 0.4561(5) 1.1093(4) 0.0375(12) Uani 1 1 d . . . . .
F2 F -0.3497(5) 0.5783(5) 1.2087(5) 0.0415(13) Uani 1 1 d . . . . .
F3 F -0.3741(5) 0.4781(5) 1.1069(5) 0.0405(13) Uani 1 1 d . . . . .
F4 F -0.2463(6) 0.2880(5) 1.2050(5) 0.0455(14) Uani 1 1 d . . . . .
F5 F -0.2211(5) 0.3877(5) 1.3056(5) 0.0440(13) Uani 1 1 d . . . . .
F6 F -0.4251(5) 0.4123(6) 1.3057(5) 0.0466(14) Uani 1 1 d . . . . .
N1 N 0.4060(8) 0.4097(9) 0.1356(7) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.2982(10) 0.3567(9) 0.3059(7) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.0459(9) 0.3974(8) 0.7312(7) 0.047(2) Uani 1 1 d . . . . .
N4 N -0.0110(8) 0.4573(8) 0.8786(7) 0.0413(19) Uani 1 1 d . . . . .
N5 N 0.1013(7) 0.3246(7) 1.0596(7) 0.0415(19) Uani 1 1 d . . . . .
N6 N 0.2645(8) 0.1571(8) 1.0678(7) 0.0426(19) Uani 1 1 d . . . . .
N7 N 0.6068(8) 0.3414(8) -0.0325(7) 0.0419(19) Uani 1 1 d . . . . .
N8 N 0.7730(8) 0.1779(8) -0.0382(8) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.3723(10) 0.4203(10) 0.2361(8) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.397558 0.467311 0.256522 0.052 Uiso 1 1 calc R . . . .
C3 C 0.2859(15) 0.3006(15) 0.2443(11) 0.075(4) Uani 1 1 d . . . . .
H3 H 0.240822 0.246882 0.271376 0.090 Uiso 1 1 calc R . . . .
C4 C 0.3489(14) 0.3352(13) 0.1391(11) 0.065(4) Uani 1 1 d . . . . .
H4 H 0.353517 0.312932 0.078599 0.078 Uiso 1 1 calc R . . . .
C5 C 0.2383(11) 0.3567(11) 0.4171(9) 0.051(3) Uani 1 1 d . . . . .
C6 C 0.2937(13) 0.3778(13) 0.4769(10) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.373920 0.382986 0.446984 0.072 Uiso 1 1 calc R . . . .
C7 C 0.2287(12) 0.3909(12) 0.5813(10) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.263546 0.408285 0.622150 0.068 Uiso 1 1 calc R . . . .
C8 C 0.1132(11) 0.3788(10) 0.6265(9) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.0648(12) 0.3515(12) 0.5673(10) 0.058(3) Uani 1 1 d . . . . .
H9 H -0.012152 0.339107 0.598863 0.070 Uiso 1 1 calc R . . . .
C10 C 0.1273(12) 0.3421(12) 0.4625(9) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.092093 0.325161 0.421753 0.067 Uiso 1 1 calc R . . . .
C11 C 0.0713(10) 0.4483(10) 0.7848(9) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.139902 0.474781 0.758650 0.055 Uiso 1 1 calc R . . . .
C12 C -0.0924(13) 0.4108(15) 0.8839(11) 0.068(4) Uani 1 1 d . . . . .
H12 H -0.163322 0.406770 0.941948 0.081 Uiso 1 1 calc R . . . .
C13 C -0.0602(14) 0.3712(16) 0.7966(12) 0.077(4) Uani 1 1 d . . . . .
H13 H -0.101363 0.333167 0.782406 0.092 Uiso 1 1 calc R . . . .
C14 C 0.2112(8) 0.2750(8) 1.0059(9) 0.0336(19) Uani 1 1 d . . . . .
H14 H 0.249522 0.314319 0.934121 0.040 Uiso 1 1 calc R . . . .
C15 C 0.1794(9) 0.1349(10) 1.1680(10) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.189724 0.062378 1.228864 0.059 Uiso 1 1 calc R . . . .
C16 C 0.0784(9) 0.2389(10) 1.1603(9) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.004047 0.250621 1.215411 0.055 Uiso 1 1 calc R . . . .
C17 C 0.3829(9) 0.0770(8) 1.0325(9) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.4300(11) 0.0811(12) 0.9241(10) 0.059(3) Uani 1 1 d . . . . .
H18 H 0.381847 0.138467 0.871299 0.071 Uiso 1 1 calc R . . . .
C19 C 0.5450(11) 0.0046(10) 0.8890(10) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.575522 0.006543 0.813471 0.064 Uiso 1 1 calc R . . . .
C20 C 0.7032(8) 0.2671(8) 0.0107(8) 0.035(2) Uani 1 1 d . . . . .
H20 H 0.721477 0.275183 0.068869 0.042 Uiso 1 1 calc R . . . .
C21 C 0.7105(11) 0.1960(11) -0.1141(10) 0.054(3) Uani 1 1 d . . . . .
H21 H 0.735110 0.146301 -0.160040 0.064 Uiso 1 1 calc R . . . .
C22 C 0.6104(10) 0.2953(10) -0.1108(10) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.551414 0.328914 -0.154559 0.061 Uiso 1 1 calc R . . . .
C23 C 0.8871(8) 0.0876(9) -0.0170(9) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.9440(14) 0.0948(16) 0.0467(16) 0.101(7) Uani 1 1 d . . . . .
H24 H 0.907862 0.159459 0.078897 0.121 Uiso 1 1 calc R . . . .
C25 C 0.9442(14) -0.0057(14) -0.0640(15) 0.084(5) Uani 1 1 d . . . . .
H25 H 0.904877 -0.009093 -0.110409 0.101 Uiso 1 1 calc R . . . .
C26 C -0.445(4) 0.111(3) 1.359(4) 0.15(2) Uani 0.5 1 d D U . . .
H26A H -0.436057 0.190749 1.313715 0.223 Uiso 0.5 1 calc GR . . . .
H26B H -0.462370 0.104216 1.437733 0.223 Uiso 0.5 1 calc GR . . . .
H26C H -0.513195 0.104666 1.344790 0.223 Uiso 0.5 1 calc GR . . . .
C27 C -0.328(4) 0.012(4) 1.331(4) 0.17(2) Uani 0.5 1 d D U . . .
H27A H -0.321169 -0.051126 1.404245 0.199 Uiso 0.5 1 calc R . . . .
H27B H -0.264249 0.046704 1.313246 0.199 Uiso 0.5 1 calc R . . . .
C28 C -0.277(5) -0.063(5) 1.254(4) 0.20(3) Uani 0.5 1 d D U . . .
H28A H -0.312037 -0.015394 1.187651 0.304 Uiso 0.5 1 calc GR . . . .
H28B H -0.298944 -0.137312 1.290321 0.304 Uiso 0.5 1 calc GR . . . .
H28C H -0.187492 -0.085536 1.231771 0.304 Uiso 0.5 1 calc GR . . . .
C29 C -0.396(5) 0.186(5) 1.572(5) 0.35(3) Uani 1 1 d D U . . .
H29A H -0.433247 0.227328 1.507505 0.525 Uiso 1 1 calc GR . . . .
H29B H -0.447742 0.142580 1.633385 0.525 Uiso 1 1 calc GR . . . .
H29C H -0.313830 0.127175 1.553081 0.525 Uiso 1 1 calc GR . . . .
C30 C -0.385(4) 0.278(4) 1.606(4) 0.238(19) Uani 1 1 d D U . . .
H30A H -0.422335 0.258422 1.686220 0.285 Uiso 1 1 calc R . . . .
H30B H -0.445795 0.355874 1.571792 0.285 Uiso 1 1 calc R . . . .
C31 C -0.282(5) 0.316(5) 1.595(4) 0.28(2) Uani 1 1 d D U . . .
H31A H -0.205391 0.270936 1.552315 0.416 Uiso 1 1 calc GR . . . .
H31B H -0.270391 0.297526 1.669281 0.416 Uiso 1 1 calc GR . . . .
H31C H -0.301214 0.403763 1.557812 0.416 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 F3 2.358(5) 1_654 ?
Cu1 F3 2.358(5) 2_566 ?
Cu1 N1 1.993(8) . ?
Cu1 N1 1.993(8) 2_665 ?
Cu1 N7 2.000(8) 2_665 ?
Cu1 N7 2.000(8) . ?
Cu2 F1 2.296(5) 2_567 ?
Cu2 F1 2.296(5) . ?
Cu2 N4 2.000(8) 2_567 ?
Cu2 N4 2.000(8) . ?
Cu2 N5 2.007(8) 2_567 ?
Cu2 N5 2.007(8) . ?
Si1 F1 1.714(6) . ?
Si1 F2 1.693(6) . ?
Si1 F3 1.714(6) . ?
Si1 F4 1.674(6) . ?
Si1 F5 1.672(6) . ?
Si1 F6 1.660(6) . ?
N1 C2 1.320(13) . ?
N1 C4 1.395(14) . ?
N2 C2 1.342(13) . ?
N2 C3 1.386(15) . ?
N2 C5 1.421(14) . ?
N3 C8 1.420(14) . ?
N3 C11 1.337(13) . ?
N3 C13 1.390(15) . ?
N4 C11 1.324(13) . ?
N4 C12 1.349(15) . ?
N5 C14 1.300(12) . ?
N5 C16 1.385(13) . ?
N6 C14 1.379(12) . ?
N6 C15 1.398(14) . ?
N6 C17 1.415(13) . ?
N7 C20 1.315(12) . ?
N7 C22 1.392(14) . ?
N8 C20 1.351(12) . ?
N8 C21 1.394(14) . ?
N8 C23 1.415(12) . ?
C3 C4 1.351(18) . ?
C5 C6 1.398(17) . ?
C5 C10 1.352(17) . ?
C6 C7 1.391(17) . ?
C7 C8 1.391(16) . ?
C8 C9 1.376(16) . ?
C9 C10 1.378(16) . ?
C12 C13 1.338(18) . ?
C15 C16 1.364(15) . ?
C17 C18 1.361(16) . ?
C17 C19 1.408(15) 2_657 ?
C18 C19 1.370(16) . ?
C21 C22 1.330(15) . ?
C23 C24 1.349(17) . ?
C23 C25 1.372(16) . ?
C24 C25 1.379(18) 2_755 ?
C26 C27 1.49(2) . ?
C27 C28 1.50(2) . ?
C29 C30 1.500(19) . ?
C30 C31 1.507(19) . ?

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
F3 Cu1 F3 180.0(3) 2_566 1_654 ?
N1 Cu1 F3 89.3(3) . 1_654 ?
N1 Cu1 F3 89.3(3) 2_665 2_566 ?
N1 Cu1 F3 90.7(3) 2_665 1_654 ?
N1 Cu1 F3 90.7(3) . 2_566 ?
N1 Cu1 N1 180.0 2_665 . ?
N1 Cu1 N7 91.4(4) . 2_665 ?
N1 Cu1 N7 88.6(4) 2_665 2_665 ?
N1 Cu1 N7 91.4(4) 2_665 . ?
N1 Cu1 N7 88.6(4) . . ?
N7 Cu1 F3 93.3(3) . 1_654 ?
N7 Cu1 F3 86.7(3) . 2_566 ?
N7 Cu1 F3 86.7(3) 2_665 1_654 ?
N7 Cu1 F3 93.3(3) 2_665 2_566 ?
N7 Cu1 N7 180.0 . 2_665 ?
F1 Cu2 F1 180.0 . 2_567 ?
N4 Cu2 F1 89.8(3) . 2_567 ?
N4 Cu2 F1 89.8(3) 2_567 . ?
N4 Cu2 F1 90.2(3) . . ?
N4 Cu2 F1 90.2(3) 2_567 2_567 ?
N4 Cu2 N4 180.0(5) 2_567 . ?
N4 Cu2 N5 91.3(4) 2_567 . ?
N4 Cu2 N5 91.3(4) . 2_567 ?
N4 Cu2 N5 88.7(4) 2_567 2_567 ?
N4 Cu2 N5 88.7(4) . . ?
N5 Cu2 F1 90.7(3) . 2_567 ?
N5 Cu2 F1 90.7(3) 2_567 . ?
N5 Cu2 F1 89.3(3) . . ?
N5 Cu2 F1 89.3(3) 2_567 2_567 ?
N5 Cu2 N5 180.0 2_567 . ?
F1 Si1 F3 87.7(3) . . ?
F2 Si1 F1 87.8(3) . . ?
F2 Si1 F3 89.4(3) . . ?
F4 Si1 F1 89.2(3) . . ?
F4 Si1 F2 176.8(3) . . ?
F4 Si1 F3 89.4(3) . . ?
F5 Si1 F1 88.9(3) . . ?
F5 Si1 F2 90.2(3) . . ?
F5 Si1 F3 176.6(3) . . ?
F5 Si1 F4 90.9(3) . . ?
F6 Si1 F1 177.8(3) . . ?
F6 Si1 F2 90.6(3) . . ?
F6 Si1 F3 90.7(3) . . ?
F6 Si1 F4 92.4(3) . . ?
F6 Si1 F5 92.6(3) . . ?
Si1 F1 Cu2 168.2(3) . . ?
Si1 F3 Cu1 163.8(3) . 1_456 ?
C2 N1 Cu1 127.2(7) . . ?
C2 N1 C4 106.5(9) . . ?
C4 N1 Cu1 125.8(8) . . ?
C2 N2 C3 105.7(9) . . ?
C2 N2 C5 125.9(9) . . ?
C3 N2 C5 128.2(10) . . ?
C11 N3 C8 125.9(9) . . ?
C11 N3 C13 106.2(9) . . ?
C13 N3 C8 127.9(9) . . ?
C11 N4 Cu2 127.2(7) . . ?
C11 N4 C12 105.2(9) . . ?
C12 N4 Cu2 126.6(8) . . ?
C14 N5 Cu2 121.8(7) . . ?
C14 N5 C16 107.6(8) . . ?
C16 N5 Cu2 130.4(7) . . ?
C14 N6 C15 106.9(8) . . ?
C14 N6 C17 124.7(9) . . ?
C15 N6 C17 128.4(9) . . ?
C20 N7 Cu1 122.2(7) . . ?
C20 N7 C22 106.6(8) . . ?
C22 N7 Cu1 130.6(7) . . ?
C20 N8 C21 105.7(8) . . ?
C20 N8 C23 126.1(8) . . ?
C21 N8 C23 128.2(9) . . ?
N1 C2 N2 112.0(9) . . ?
C4 C3 N2 108.4(11) . . ?
C3 C4 N1 107.4(11) . . ?
C6 C5 N2 118.7(10) . . ?
C10 C5 N2 120.6(11) . . ?
C10 C5 C6 120.6(11) . . ?
C7 C6 C5 118.5(11) . . ?
C8 C7 C6 120.5(11) . . ?
C7 C8 N3 119.8(10) . . ?
C9 C8 N3 121.1(10) . . ?
C9 C8 C7 119.1(10) . . ?
C8 C9 C10 120.4(11) . . ?
C5 C10 C9 120.7(11) . . ?
N4 C11 N3 111.7(9) . . ?
C13 C12 N4 111.2(12) . . ?
C12 C13 N3 105.6(11) . . ?
N5 C14 N6 110.5(9) . . ?
C16 C15 N6 105.7(10) . . ?
C15 C16 N5 109.3(9) . . ?
C18 C17 N6 121.4(9) . . ?
C18 C17 C19 119.7(10) . 2_657 ?
C19 C17 N6 118.8(10) 2_657 . ?
C17 C18 C19 121.7(11) . . ?
C18 C19 C17 118.5(11) . 2_657 ?
N7 C20 N8 111.2(8) . . ?
C22 C21 N8 107.9(10) . . ?
C21 C22 N7 108.4(10) . . ?
C24 C23 N8 120.2(9) . . ?
C24 C23 C25 118.8(10) . . ?
C25 C23 N8 120.9(10) . . ?
C23 C24 C25 118.2(12) . 2_755 ?
C23 C25 C24 122.9(12) . 2_755 ?
C26 C27 C28 137(3) . . ?
C29 C30 C31 135(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.622(6)
2 0.378(6)

# start Validation Reply Form
_vrf_PLAT341_oo_tw               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.027 Ang.  
RESPONSE: The crystal underwent multiple dramatic structural changes 
via guest release and capture, which affacted its single crystal nature, 
leading to weak diffraction patterns with overlap spots.
;
_vrf_PLAT601_oo_tw               
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        167 Ang**3
RESPONSE: The activated nonporous phase (beta1) will immediately open to 
partly open phase once the pressure of the gas reaches the threshold value, 
however, at 298 K, the gas sorption of partly open phase doesn't get saturated 
(due to the weak affinity between host and gas molecules), consequently, 
free void should exist in the structure which can be fully filled at 
lower temperature (e.g. 273 K).
;
# 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_oo_tw_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2044415'
loop_
_audit_author_name
_audit_author_address
'Song Song'
;university of limerick
Ireland
;
_audit_update_record             
;
2020-11-14 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-11-14
_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        ?
_chemical_formula_moiety         'C24 H20 Cu F6 N8 Si, 2.5(C3 H6)'
_chemical_formula_sum            'C31.50 H35 Cu F6 N8 Si'
_chemical_formula_weight         731.30
_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                   12.4446(10)
_cell_length_b                   12.9292(11)
_cell_length_c                   13.3270(11)
_cell_angle_alpha                63.239(2)
_cell_angle_beta                 70.955(2)
_cell_angle_gamma                63.228(2)
_cell_volume                     1688.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.062
_cell_measurement_theta_min      2.989
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0918 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.7144.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5973
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.136
_diffrn_reflns_theta_max         25.136
_diffrn_reflns_theta_min         2.728
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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                5057
_reflns_number_total             5973
_reflns_special_details          
;
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    ?
_refine_diff_density_max         2.332
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5973
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.1166
_refine_ls_restrained_S_all      1.073
_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)+(0.1431P)²+15.3986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3099
_refine_ls_wR_factor_ref         0.3215
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.625(6)
 0.375(6)
2. 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
3. Restrained distances
 C32-C31
 1.5 with sigma of 0.02
 C32-C33
 1.34 with sigma of 0.02
 C33-C31
 2.5 with sigma of 0.02
 C30-C29
 1.5 with sigma of 0.02
 C29-C28
 1.34 with sigma of 0.02
 C28-C30
 2.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
5. Others
 Fixed Sof: C28(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29(0.5) C30(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5)
6.a Riding coordinates:
 C31(H31A,H31B,H31C)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C26(H26), C29(H29), C32(H32)
6.c X=CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C33(H33A,H33B)
6.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_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 1.000000 0.0289(4) Uani 1 2 d S T P . .
Cu2 Cu 1.000000 0.500000 0.000000 0.0283(4) Uani 1 2 d S T P . .
Si1 Si 0.7841(2) 0.5849(2) 0.7853(2) 0.0307(5) Uani 1 1 d . . . . .
F1 F 0.6664(4) 0.5523(5) 0.8873(4) 0.0360(12) Uani 1 1 d . . . . .
F2 F 0.7281(5) 0.7275(5) 0.7912(5) 0.0423(13) Uani 1 1 d . . . . .
F3 F 0.8641(4) 0.5310(5) 0.8931(5) 0.0401(13) Uani 1 1 d . . . . .
F4 F 0.8371(5) 0.4383(5) 0.7864(5) 0.0404(13) Uani 1 1 d . . . . .
F5 F 0.7008(5) 0.6351(5) 0.6852(5) 0.0428(13) Uani 1 1 d . . . . .
F6 F 0.9029(5) 0.6102(5) 0.6899(5) 0.0431(13) Uani 1 1 d . . . . .
N1 N 0.9108(8) 0.4072(9) 0.1401(7) 0.046(2) Uani 1 1 d . . . . .
N2 N 0.8068(8) 0.3492(9) 0.3120(7) 0.046(2) Uani 1 1 d . . . . .
N3 N 0.5476(8) 0.3969(9) 0.7318(8) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.4835(8) 0.4645(9) 0.8746(7) 0.044(2) Uani 1 1 d . . . . .
N5 N 0.3943(7) 0.6775(8) 0.9376(7) 0.0431(19) Uani 1 1 d . . . . .
N6 N 0.2305(7) 0.8470(7) 0.9283(8) 0.045(2) Uani 1 1 d . . . . .
N7 N 0.8978(7) 0.6574(8) 0.0302(8) 0.045(2) Uani 1 1 d . . . . .
N8 N 0.7334(7) 0.8214(8) 0.0360(8) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.8758(9) 0.4185(10) 0.2405(9) 0.043(2) Uani 1 1 d . . . . .
H1 H 0.896341 0.468671 0.260211 0.052 Uiso 1 1 calc R . . . .
C2 C 0.8601(10) 0.3265(12) 0.1470(10) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.870183 0.298969 0.088150 0.066 Uiso 1 1 calc R . . . .
C3 C 0.7952(12) 0.2949(12) 0.2502(10) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.748711 0.243554 0.276470 0.070 Uiso 1 1 calc R . . . .
C4 C 0.7446(10) 0.3525(11) 0.4218(9) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.7953(10) 0.3716(11) 0.4885(9) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.874427 0.375855 0.462424 0.060 Uiso 1 1 calc R . . . .
C6 C 0.7335(10) 0.3842(11) 0.5902(10) 0.052(3) Uani 1 1 d . . . . .
H6 H 0.768281 0.398182 0.634503 0.062 Uiso 1 1 calc R . . . .
C7 C 0.6157(10) 0.3759(10) 0.6285(9) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.5694(10) 0.3513(11) 0.5651(9) 0.050(3) Uani 1 1 d . . . . .
H8 H 0.492632 0.341513 0.593052 0.060 Uiso 1 1 calc R . . . .
C9 C 0.6313(10) 0.3405(11) 0.4619(9) 0.050(3) Uani 1 1 d . . . . .
H9 H 0.596899 0.324991 0.418510 0.060 Uiso 1 1 calc R . . . .
C10 C 0.5637(9) 0.4574(9) 0.7810(9) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.625725 0.491806 0.752351 0.052 Uiso 1 1 calc R . . . .
C11 C 0.4126(11) 0.4060(14) 0.8824(11) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.345525 0.396892 0.941217 0.076 Uiso 1 1 calc R . . . .
C12 C 0.4472(13) 0.3620(14) 0.7982(12) 0.072(4) Uani 1 1 d . . . . .
H12 H 0.411955 0.317588 0.786259 0.086 Uiso 1 1 calc R . . . .
C13 C 0.2864(7) 0.7245(8) 0.9933(8) 0.0313(18) Uani 1 1 d . . . . .
H13 H 0.252427 0.680739 1.066706 0.038 Uiso 1 1 calc R . . . .
C14 C 0.3093(9) 0.8762(10) 0.8275(9) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.296797 0.953889 0.766347 0.056 Uiso 1 1 calc R . . . .
C15 C 0.4079(9) 0.7702(10) 0.8351(10) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.477005 0.761209 0.777453 0.056 Uiso 1 1 calc R . . . .
C16 C 0.1138(8) 0.9247(9) 0.9652(10) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.0800(12) 0.9170(12) 1.0745(11) 0.067(4) Uani 1 1 d . . . . .
H17 H 0.134856 0.858371 1.127290 0.080 Uiso 1 1 calc R . . . .
C18 C -0.0312(11) 0.9917(12) 1.1111(11) 0.060(3) Uani 1 1 d . . . . .
H18 H -0.052264 0.986796 1.187896 0.072 Uiso 1 1 calc R . . . .
C19 C 0.7953(8) 0.7333(8) -0.0097(8) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.768125 0.726531 -0.064551 0.042 Uiso 1 1 calc R . . . .
C20 C 0.8046(10) 0.8020(11) 0.1092(11) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.786391 0.850511 0.153100 0.067 Uiso 1 1 calc R . . . .
C21 C 0.9058(10) 0.6993(9) 0.1051(9) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.970883 0.662731 0.146931 0.057 Uiso 1 1 calc R . . . .
C22 C 0.5646(11) 0.9283(14) -0.0661(13) 0.078(5) Uani 1 1 d . . . . .
H22 H 0.609338 0.882359 -0.115027 0.094 Uiso 1 1 calc R . . . .
C23 C 0.5548(12) 0.9867(14) 0.0796(14) 0.079(5) Uani 1 1 d . . . . .
H23 H 0.594147 0.980694 0.133325 0.095 Uiso 1 1 calc R . . . .
C24 C 0.6140(8) 0.9134(8) 0.0168(9) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.875(5) 0.630(3) 0.418(2) 0.24(2) Uani 1 1 d . . . . .
H25A H 0.915642 0.562336 0.482225 0.365 Uiso 1 1 calc GR . . . .
H25B H 0.890046 0.598291 0.358365 0.365 Uiso 1 1 calc GR . . . .
H25C H 0.786758 0.661120 0.444333 0.365 Uiso 1 1 calc GR . . . .
C26 C 0.923(2) 0.732(2) 0.3724(17) 0.112(7) Uani 1 1 d . . . . .
H26 H 0.980092 0.740072 0.304439 0.135 Uiso 1 1 calc R . . . .
C27 C 0.888(3) 0.812(3) 0.422(2) 0.162(11) Uani 1 1 d . . . . .
H27A H 0.830468 0.805672 0.490454 0.194 Uiso 1 1 calc R . . . .
H27B H 0.920481 0.876048 0.390674 0.194 Uiso 1 1 calc R . . . .
C28 C 0.536(7) 0.980(8) 0.528(9) 0.26(5) Uani 0.5 1 d D U . A 2
H28A H 0.461728 0.977027 0.524584 0.313 Uiso 0.5 1 calc R . . A 2
H28B H 0.611530 0.921623 0.507717 0.313 Uiso 0.5 1 calc R . . A 2
C29 C 0.533(6) 1.066(8) 0.560(7) 0.20(3) Uani 0.5 1 d D U . A 2
H29 H 0.607569 1.067141 0.562354 0.243 Uiso 0.5 1 calc R . . A 2
C30 C 0.415(8) 1.160(7) 0.592(7) 0.28(5) Uani 0.5 1 d D U . A 2
H30A H 0.362360 1.197434 0.534464 0.414 Uiso 0.5 1 calc GR . . A 2
H30B H 0.432012 1.224403 0.596649 0.414 Uiso 0.5 1 calc GR . . A 2
H30C H 0.373983 1.118661 0.666138 0.414 Uiso 0.5 1 calc GR . . A 2
C31 C 0.906(4) 0.922(3) 0.612(4) 0.25(2) Uani 1 1 d D U . . .
H31A H 0.910694 0.992423 0.539751 0.379 Uiso 1 1 d R . . . .
H31B H 0.837214 0.901683 0.617561 0.379 Uiso 1 1 d R . . . .
H31C H 0.981254 0.856803 0.604181 0.379 Uiso 1 1 d R . . . .
C32 C 0.863(3) 0.957(4) 0.714(3) 0.215(19) Uani 1 1 d D U . . .
H32 H 0.902141 0.899073 0.778804 0.258 Uiso 1 1 calc R . . . .
C33 C 0.776(5) 1.060(4) 0.724(4) 0.36(4) Uani 1 1 d D U . . .
H33A H 0.734365 1.120400 0.661650 0.431 Uiso 1 1 calc R . . . .
H33B H 0.755399 1.073767 0.793115 0.431 Uiso 1 1 calc R . . . .


_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 2.307(5) . ?
Cu1 F1 2.307(5) 2_667 ?
Cu1 N4 2.012(8) . ?
Cu1 N4 2.012(8) 2_667 ?
Cu1 N5 1.992(8) 2_667 ?
Cu1 N5 1.992(8) . ?
Cu2 F3 2.346(5) 1_554 ?
Cu2 F3 2.346(5) 2_766 ?
Cu2 N1 1.996(9) . ?
Cu2 N1 1.996(9) 2_765 ?
Cu2 N7 1.998(8) 2_765 ?
Cu2 N7 1.998(8) . ?
Si1 F1 1.706(5) . ?
Si1 F2 1.682(5) . ?
Si1 F3 1.716(6) . ?
Si1 F4 1.698(5) . ?
Si1 F5 1.671(6) . ?
Si1 F6 1.656(6) . ?
N1 C1 1.318(13) . ?
N1 C2 1.404(15) . ?
N2 C1 1.356(13) . ?
N2 C3 1.372(14) . ?
N2 C4 1.424(13) . ?
N3 C7 1.434(13) . ?
N3 C10 1.331(13) . ?
N3 C12 1.404(15) . ?
N4 C10 1.330(13) . ?
N4 C11 1.353(14) . ?
N5 C13 1.320(11) . ?
N5 C15 1.375(14) . ?
N6 C13 1.381(12) . ?
N6 C14 1.388(13) . ?
N6 C16 1.423(12) . ?
N7 C19 1.310(12) . ?
N7 C21 1.378(13) . ?
N8 C19 1.338(11) . ?
N8 C20 1.393(14) . ?
N8 C24 1.439(11) . ?
C2 C3 1.333(16) . ?
C4 C5 1.398(15) . ?
C4 C9 1.388(15) . ?
C5 C6 1.365(15) . ?
C6 C7 1.423(15) . ?
C7 C8 1.368(15) . ?
C8 C9 1.374(15) . ?
C11 C12 1.345(17) . ?
C14 C15 1.354(14) . ?
C16 C17 1.347(17) . ?
C16 C18 1.396(16) 2_577 ?
C17 C18 1.366(17) . ?
C20 C21 1.367(15) . ?
C22 C23 1.405(16) 2_675 ?
C22 C24 1.333(16) . ?
C23 C24 1.352(15) . ?
C25 C26 1.49(3) . ?
C26 C27 1.31(3) . ?
C28 C29 1.34(2) . ?
C29 C30 1.51(2) . ?
C31 C32 1.481(19) . ?
C32 C33 1.314(19) . ?

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_667 . ?
N4 Cu1 F1 90.7(3) 2_667 . ?
N4 Cu1 F1 90.7(3) . 2_667 ?
N4 Cu1 F1 89.3(3) . . ?
N4 Cu1 F1 89.3(3) 2_667 2_667 ?
N4 Cu1 N4 180.0 . 2_667 ?
N5 Cu1 F1 88.8(3) 2_667 2_667 ?
N5 Cu1 F1 88.8(3) . . ?
N5 Cu1 F1 91.2(3) . 2_667 ?
N5 Cu1 F1 91.2(3) 2_667 . ?
N5 Cu1 N4 91.7(4) 2_667 2_667 ?
N5 Cu1 N4 88.3(4) 2_667 . ?
N5 Cu1 N4 91.7(4) . . ?
N5 Cu1 N4 88.3(4) . 2_667 ?
N5 Cu1 N5 180.0 . 2_667 ?
F3 Cu2 F3 180.0(3) 2_766 1_554 ?
N1 Cu2 F3 89.5(3) . 1_554 ?
N1 Cu2 F3 89.5(3) 2_765 2_766 ?
N1 Cu2 F3 90.5(3) . 2_766 ?
N1 Cu2 F3 90.5(3) 2_765 1_554 ?
N1 Cu2 N1 180.0 2_765 . ?
N1 Cu2 N7 90.5(4) 2_765 2_765 ?
N1 Cu2 N7 90.5(4) . . ?
N1 Cu2 N7 89.5(4) 2_765 . ?
N1 Cu2 N7 89.5(4) . 2_765 ?
N7 Cu2 F3 86.9(3) 2_765 1_554 ?
N7 Cu2 F3 86.9(3) . 2_766 ?
N7 Cu2 F3 93.1(3) 2_765 2_766 ?
N7 Cu2 F3 93.1(3) . 1_554 ?
N7 Cu2 N7 180.0 . 2_765 ?
F1 Si1 F3 87.8(3) . . ?
F2 Si1 F1 89.3(3) . . ?
F2 Si1 F3 89.1(3) . . ?
F2 Si1 F4 177.0(3) . . ?
F4 Si1 F1 88.0(3) . . ?
F4 Si1 F3 89.5(3) . . ?
F5 Si1 F1 89.4(3) . . ?
F5 Si1 F2 91.2(3) . . ?
F5 Si1 F3 177.2(3) . . ?
F5 Si1 F4 90.1(3) . . ?
F6 Si1 F1 177.3(3) . . ?
F6 Si1 F2 92.4(3) . . ?
F6 Si1 F3 90.2(3) . . ?
F6 Si1 F4 90.2(3) . . ?
F6 Si1 F5 92.6(3) . . ?
Si1 F1 Cu1 169.1(3) . . ?
Si1 F3 Cu2 162.9(3) . 1_556 ?
C1 N1 Cu2 128.0(8) . . ?
C1 N1 C2 105.7(9) . . ?
C2 N1 Cu2 125.9(7) . . ?
C1 N2 C3 106.0(8) . . ?
C1 N2 C4 124.5(9) . . ?
C3 N2 C4 128.6(9) . . ?
C10 N3 C7 126.8(9) . . ?
C10 N3 C12 106.7(9) . . ?
C12 N3 C7 126.5(9) . . ?
C10 N4 Cu1 126.4(7) . . ?
C10 N4 C11 103.9(9) . . ?
C11 N4 Cu1 126.7(8) . . ?
C13 N5 Cu1 121.7(7) . . ?
C13 N5 C15 106.9(8) . . ?
C15 N5 Cu1 131.3(6) . . ?
C13 N6 C14 107.7(8) . . ?
C13 N6 C16 123.4(8) . . ?
C14 N6 C16 128.8(9) . . ?
C19 N7 Cu2 122.8(7) . . ?
C19 N7 C21 106.6(8) . . ?
C21 N7 Cu2 129.9(7) . . ?
C19 N8 C20 106.5(8) . . ?
C19 N8 C24 125.9(8) . . ?
C20 N8 C24 127.5(8) . . ?
N1 C1 N2 111.4(9) . . ?
C3 C2 N1 108.3(10) . . ?
C2 C3 N2 108.5(10) . . ?
C5 C4 N2 120.3(9) . . ?
C9 C4 N2 120.2(10) . . ?
C9 C4 C5 119.4(10) . . ?
C6 C5 C4 121.4(10) . . ?
C5 C6 C7 118.5(10) . . ?
C6 C7 N3 118.5(9) . . ?
C8 C7 N3 121.9(9) . . ?
C8 C7 C6 119.6(10) . . ?
C7 C8 C9 121.6(10) . . ?
C8 C9 C4 119.4(10) . . ?
N4 C10 N3 112.5(9) . . ?
C12 C11 N4 112.8(11) . . ?
C11 C12 N3 104.1(10) . . ?
N5 C13 N6 109.5(8) . . ?
C15 C14 N6 105.2(10) . . ?
C14 C15 N5 110.7(10) . . ?
C17 C16 N6 120.8(10) . . ?
C17 C16 C18 118.9(10) . 2_577 ?
C18 C16 N6 120.3(10) 2_577 . ?
C16 C17 C18 121.5(11) . . ?
C17 C18 C16 119.6(11) . 2_577 ?
N7 C19 N8 112.0(8) . . ?
C21 C20 N8 106.2(9) . . ?
C20 C21 N7 108.6(10) . . ?
C24 C22 C23 118.7(11) . 2_675 ?
C24 C23 C22 120.4(12) . 2_675 ?
C22 C24 N8 119.4(8) . . ?
C22 C24 C23 120.6(10) . . ?
C23 C24 N8 120.0(9) . . ?
C27 C26 C25 122(3) . . ?
C28 C29 C30 122(3) . . ?
C33 C32 C31 126(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.625(6)
2 0.375(6)

# start Validation Reply Form
_vrf_PLAT341_oo_tw               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02655 Ang.  
RESPONSE: The crystal underwent multiple dramatic structural changes 
via guest release and capture, which affacted its single crystal nature, 
leading to weak diffraction patterns with overlap spots.
;

# end Validation Reply Form
