# Supplementary Information (SI) for Dalton Transactions.
# 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_11
_audit_block_doi                 10.5517/ccdc.csd.cc2qms6c
_database_code_depnum_ccdc_archive 'CCDC 2521453'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2026-01-09 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H74 Cu3 F18 N24 O Si3'
_chemical_formula_weight         1908.44

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'
O O 0.0106 0.0060 '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      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'

_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'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   17.5784(8)
_cell_length_b                   17.5784(8)
_cell_length_c                   46.063(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14233.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5140
_cell_measurement_theta_min      2.315
_cell_measurement_theta_max      21.199

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_F_000             3892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49243
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         0.884
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             3351
_reflns_number_gt                2245
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_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)+(0.1141P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3351
_refine_ls_number_parameters     182
_refine_ls_number_restraints     578
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.001
_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 0.5000 1.0000 0.5000 0.0456(4) Uani 1 8 d S TU P . .
Cu2 Cu 0.5000 0.5000 0.66146(2) 0.0363(3) Uani 1 4 d S TU P . .
Si1 Si 0.5000 0.5000 0.7500 0.0377(6) Uani 1 8 d S TU P . .
F1 F 0.5000 0.5000 0.71278(7) 0.0461(9) Uani 1 4 d S TU P . .
F2 F 0.5287(3) 0.5897(2) 0.74875(14) 0.0790(17) Uani 0.5 1 d . U P . .
N1 N 0.38414(19) 0.88414(19) 0.56677(10) 0.0772(14) Uani 1 2 d DS TU P . .
N2 N 0.44086(17) 0.94086(17) 0.52898(9) 0.0649(13) Uani 1 2 d DS TU P . .
N3 N 0.41356(16) 0.71910(15) 0.65034(6) 0.0478(7) Uani 1 1 d . U . . .
N4 N 0.46274(15) 0.60849(15) 0.66043(6) 0.0411(7) Uani 1 1 d . U . . .
O1 O 0.4000(4) 1.1000(4) 0.5000 0.057(3) Uani 0.5 4 d S TU P . .
H1 H 0.4146 1.1315 0.4881 0.085 Uiso 0.25 1 d R U P . .
C1 C 0.3616(2) 0.8616(2) 0.59415(11) 0.0582(14) Uani 1 2 d S TU P . .
C2 C 0.4009(2) 0.8039(2) 0.60871(8) 0.0548(10) Uani 1 1 d . U . . .
H2 H 0.4430 0.7811 0.6002 0.066 Uiso 1 1 calc R U . . .
C3 C 0.37648(19) 0.78097(18) 0.63607(7) 0.0459(8) Uani 1 1 d . U . . .
C4 C 0.31521(19) 0.81521(19) 0.64924(11) 0.0475(12) Uani 1 2 d S TU P . .
H4 H 0.2971 0.7971 0.6669 0.057 Uiso 1 2 calc R U P . .
C5 C 0.4469(3) 0.9089(3) 0.55444(12) 0.061(2) Uani 0.5 1 d D U P . .
C6 C 0.3601(4) 0.9414(5) 0.52324(15) 0.069(2) Uani 0.5 1 d D U P . .
H6 H 0.3351 0.9608 0.5062 0.083 Uiso 0.5 1 d R U P . .
C7 C 0.3236(4) 0.9094(5) 0.54694(15) 0.071(2) Uani 0.5 1 d D U P . .
H7 H 0.2698 0.9047 0.5500 0.085 Uiso 0.5 1 d R U P . .
C8 C 0.5193(4) 0.8976(5) 0.57067(18) 0.075(2) Uani 0.5 1 d D U P . .
H8A H 0.5139 0.8726 0.5891 0.113 Uiso 0.5 1 d R U P . .
H8B H 0.5521 0.8681 0.5584 0.113 Uiso 0.5 1 d R U P . .
H8C H 0.5410 0.9590 0.5735 0.113 Uiso 1 2 d R U P . .
C9 C 0.42986(18) 0.64814(18) 0.64057(7) 0.0424(8) Uani 1 1 d . U . . .
C10 C 0.4699(2) 0.6549(2) 0.68478(8) 0.0600(10) Uani 1 1 d . U . . .
H10 H 0.4926 0.6411 0.7023 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4392(2) 0.7222(2) 0.67892(8) 0.0614(10) Uani 1 1 d . U . . .
H11 H 0.4354 0.7634 0.6915 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4083(3) 0.6210(2) 0.61025(9) 0.0700(12) Uani 1 1 d . U . . .
H12A H 0.4268 0.6567 0.5961 0.105 Uiso 1 1 calc R U . . .
H12B H 0.3540 0.6172 0.6088 0.105 Uiso 1 1 calc R U . . .
H12C H 0.4307 0.5720 0.6067 0.105 Uiso 1 1 calc R U . . .
Si2 Si 0.5000 1.0000 0.6883(4) 0.460(9) Uani 1 4 d DS TU P . .
F5 F 0.4308(3) 0.9308(3) 0.6906(3) 0.327(5) Uani 1 2 d DS TU P . .
F3 F 0.5000 1.0000 0.6525(4) 0.438(10) Uani 1 4 d DS TU P . .
F4 F 0.5000 1.0000 0.7248(4) 0.456(10) Uani 1 4 d DS TU P . .
F6 F 0.5678(3) 0.9322(3) 0.6894(4) 0.499(9) Uani 1 2 d DS TU P . .


_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 N2 1.986(4) . ?
Cu1 N2 1.986(4) 18_556 ?
Cu1 N2 1.986(4) 2_675 ?
Cu1 N2 1.986(4) 17_676 ?
Cu1 O1 2.485(9) . ?
Cu2 N4 2.017(3) . ?
Cu2 N4 2.017(3) 3_655 ?
Cu2 N4 2.017(3) 4_565 ?
Cu2 N4 2.017(3) 2_665 ?
Cu2 F1 2.364(4) . ?
Si1 F2 1.657(4) . ?
Si1 F2 1.657(4) 2_665 ?
Si1 F2 1.657(4) 7_556 ?
Si1 F2 1.657(4) 8_666 ?
Si1 F2 1.657(4) 5_656 ?
Si1 F2 1.657(4) 6_566 ?
Si1 F2 1.657(4) 3_655 ?
Si1 F2 1.657(4) 4_565 ?
Si1 F1 1.715(3) . ?
Si1 F1 1.715(3) 5_656 ?
F2 F2 1.015(9) 5_656 ?
F2 F2 1.522(10) 7_556 ?
N1 C5 1.315(6) 32_455 ?
N1 C5 1.315(6) . ?
N1 C1 1.380(6) . ?
N1 C7 1.471(6) . ?
N1 C7 1.471(6) 32_455 ?
N2 C5 1.304(6) 32_455 ?
N2 C5 1.305(6) . ?
N2 C6 1.444(6) . ?
N2 C6 1.444(6) 32_455 ?
N3 C9 1.357(4) . ?
N3 C11 1.392(4) . ?
N3 C3 1.428(4) . ?
N4 C9 1.287(4) . ?
N4 C10 1.393(4) . ?
O1 H1 0.8215 . ?
C1 C2 1.399(4) . ?
C1 C2 1.399(4) 32_455 ?
C2 C3 1.391(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C4 C3 1.375(4) 32_455 ?
C4 H4 0.9300 . ?
C5 C5 0.944(10) 32_455 ?
C5 C8 1.490(7) . ?
C5 C7 1.673(9) 32_455 ?
C5 C6 1.676(8) 32_455 ?
C6 C7 1.386(7) . ?
C6 C5 1.676(8) 32_455 ?
C6 C6 2.022(15) 32_455 ?
C6 H6 0.9599 . ?
C7 C5 1.673(9) 32_455 ?
C7 H7 0.9600 . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9599 . ?
C8 H8C 1.1515 . ?
C9 C12 1.524(5) . ?
C10 C11 1.328(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Si2 F3 1.650(9) . ?
Si2 F4 1.679(9) . ?
Si2 F6 1.686(8) 2_675 ?
Si2 F6 1.686(8) . ?
Si2 F5 1.724(8) 2_675 ?
Si2 F5 1.724(8) . ?

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
N2 Cu1 N2 84.5(3) . 18_556 ?
N2 Cu1 N2 95.5(3) . 2_675 ?
N2 Cu1 N2 180.00(17) 18_556 2_675 ?
N2 Cu1 N2 180.0 . 17_676 ?
N2 Cu1 N2 95.5(3) 18_556 17_676 ?
N2 Cu1 N2 84.5(3) 2_675 17_676 ?
N2 Cu1 O1 90.0 . . ?
N2 Cu1 O1 90.000(1) 18_556 . ?
N2 Cu1 O1 90.0 2_675 . ?
N2 Cu1 O1 90.0 17_676 . ?
N4 Cu2 N4 89.968(4) . 3_655 ?
N4 Cu2 N4 89.969(4) . 4_565 ?
N4 Cu2 N4 177.30(15) 3_655 4_565 ?
N4 Cu2 N4 177.30(15) . 2_665 ?
N4 Cu2 N4 89.968(4) 3_655 2_665 ?
N4 Cu2 N4 89.968(4) 4_565 2_665 ?
N4 Cu2 F1 91.35(8) . . ?
N4 Cu2 F1 91.35(8) 3_655 . ?
N4 Cu2 F1 91.35(8) 4_565 . ?
N4 Cu2 F1 91.35(8) 2_665 . ?
F2 Si1 F2 176.0(4) . 2_665 ?
F2 Si1 F2 54.7(3) . 7_556 ?
F2 Si1 F2 125.5(3) 2_665 7_556 ?
F2 Si1 F2 125.5(3) . 8_666 ?
F2 Si1 F2 54.7(3) 2_665 8_666 ?
F2 Si1 F2 176.0(4) 7_556 8_666 ?
F2 Si1 F2 35.7(3) . 5_656 ?
F2 Si1 F2 144.6(3) 2_665 5_656 ?
F2 Si1 F2 89.931(17) 7_556 5_656 ?
F2 Si1 F2 89.931(16) 8_666 5_656 ?
F2 Si1 F2 144.6(3) . 6_566 ?
F2 Si1 F2 35.7(3) 2_665 6_566 ?
F2 Si1 F2 89.932(16) 7_556 6_566 ?
F2 Si1 F2 89.931(17) 8_666 6_566 ?
F2 Si1 F2 176.0(4) 5_656 6_566 ?
F2 Si1 F2 89.933(16) . 3_655 ?
F2 Si1 F2 89.931(17) 2_665 3_655 ?
F2 Si1 F2 144.6(3) 7_556 3_655 ?
F2 Si1 F2 35.7(3) 8_666 3_655 ?
F2 Si1 F2 54.7(3) 5_656 3_655 ?
F2 Si1 F2 125.5(3) 6_566 3_655 ?
F2 Si1 F2 89.930(17) . 4_565 ?
F2 Si1 F2 89.932(16) 2_665 4_565 ?
F2 Si1 F2 35.7(3) 7_556 4_565 ?
F2 Si1 F2 144.6(3) 8_666 4_565 ?
F2 Si1 F2 125.5(3) 5_656 4_565 ?
F2 Si1 F2 54.7(3) 6_566 4_565 ?
F2 Si1 F2 176.0(4) 3_655 4_565 ?
F2 Si1 F1 88.0(2) . . ?
F2 Si1 F1 88.0(2) 2_665 . ?
F2 Si1 F1 92.0(2) 7_556 . ?
F2 Si1 F1 92.0(2) 8_666 . ?
F2 Si1 F1 92.0(2) 5_656 . ?
F2 Si1 F1 92.0(2) 6_566 . ?
F2 Si1 F1 88.0(2) 3_655 . ?
F2 Si1 F1 88.0(2) 4_565 . ?
F2 Si1 F1 92.0(2) . 5_656 ?
F2 Si1 F1 92.0(2) 2_665 5_656 ?
F2 Si1 F1 88.0(2) 7_556 5_656 ?
F2 Si1 F1 88.0(2) 8_666 5_656 ?
F2 Si1 F1 88.0(2) 5_656 5_656 ?
F2 Si1 F1 88.0(2) 6_566 5_656 ?
F2 Si1 F1 92.0(2) 3_655 5_656 ?
F2 Si1 F1 92.0(2) 4_565 5_656 ?
F1 Si1 F1 180.0 . 5_656 ?
Si1 F1 Cu2 180.0 . . ?
F2 F2 F2 133.8(3) 5_656 7_556 ?
F2 F2 Si1 72.16(17) 5_656 . ?
F2 F2 Si1 62.67(17) 7_556 . ?
C5 N1 C5 42.1(4) 32_455 . ?
C5 N1 C1 136.9(4) 32_455 . ?
C5 N1 C1 136.9(4) . . ?
C5 N1 C7 73.6(4) 32_455 . ?
C5 N1 C7 103.8(4) . . ?
C1 N1 C7 116.5(4) . . ?
C5 N1 C7 103.8(4) 32_455 32_455 ?
C5 N1 C7 73.6(4) . 32_455 ?
C1 N1 C7 116.5(4) . 32_455 ?
C7 N1 C7 93.0(7) . 32_455 ?
C5 N2 C5 42.4(4) 32_455 . ?
C5 N2 C6 75.0(4) 32_455 . ?
C5 N2 C6 104.3(4) . . ?
C5 N2 C6 104.3(4) 32_455 32_455 ?
C5 N2 C6 75.0(4) . 32_455 ?
C6 N2 C6 88.9(7) . 32_455 ?
C5 N2 Cu1 141.9(3) 32_455 . ?
C5 N2 Cu1 141.9(3) . . ?
C6 N2 Cu1 112.8(3) . . ?
C6 N2 Cu1 112.8(3) 32_455 . ?
C9 N3 C11 106.3(3) . . ?
C9 N3 C3 130.1(3) . . ?
C11 N3 C3 123.6(3) . . ?
C9 N4 C10 107.2(3) . . ?
C9 N4 Cu2 132.4(2) . . ?
C10 N4 Cu2 120.4(2) . . ?
Cu1 O1 H1 104.9 . . ?
N1 C1 C2 120.3(2) . . ?
N1 C1 C2 120.3(2) . 32_455 ?
C2 C1 C2 119.1(4) . 32_455 ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 N3 119.2(3) . . ?
C2 C3 N3 119.8(3) . . ?
C3 C4 C3 119.4(4) 32_455 . ?
C3 C4 H4 120.3 32_455 . ?
C3 C4 H4 120.3 . . ?
C5 C5 N2 68.8(2) 32_455 . ?
C5 C5 N1 69.0(2) 32_455 . ?
N2 C5 N1 117.6(5) . . ?
C5 C5 C8 134.3(4) 32_455 . ?
N2 C5 C8 125.3(5) . . ?
N1 C5 C8 117.1(5) . . ?
C5 C5 C7 110.8(3) 32_455 32_455 ?
N2 C5 C7 99.7(4) . 32_455 ?
N1 C5 C7 57.5(3) . 32_455 ?
C8 C5 C7 108.7(5) . 32_455 ?
C5 C5 C6 108.7(3) 32_455 32_455 ?
N2 C5 C6 56.3(3) . 32_455 ?
N1 C5 C6 98.8(4) . 32_455 ?
C8 C5 C6 114.3(5) . 32_455 ?
C7 C5 C6 48.9(3) 32_455 32_455 ?
C7 C6 N2 107.9(5) . . ?
C7 C6 C5 65.4(4) . 32_455 ?
N2 C6 C5 48.7(3) . 32_455 ?
C7 C6 C6 92.3(4) . 32_455 ?
N2 C6 C6 45.6(3) . 32_455 ?
C5 C6 C6 71.3(3) 32_455 32_455 ?
C7 C6 H6 125.1 . . ?
N2 C6 H6 127.0 . . ?
C5 C6 H6 155.9 32_455 . ?
C6 C6 H6 125.1 32_455 . ?
C6 C7 N1 106.1(5) . . ?
C6 C7 C5 65.7(5) . 32_455 ?
N1 C7 C5 48.9(3) . 32_455 ?
C6 C7 H7 127.4 . . ?
N1 C7 H7 126.5 . . ?
C5 C7 H7 152.4 32_455 . ?
C5 C8 H8A 114.8 . . ?
C5 C8 H8B 106.8 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 102.4 . . ?
H8A C8 H8C 111.1 . . ?
H8B C8 H8C 112.0 . . ?
N4 C9 N3 110.9(3) . . ?
N4 C9 C12 126.4(3) . . ?
N3 C9 C12 122.6(3) . . ?
C11 C10 N4 108.7(3) . . ?
C11 C10 H10 125.6 . . ?
N4 C10 H10 125.6 . . ?
C10 C11 N3 106.8(3) . . ?
C10 C11 H11 126.6 . . ?
N3 C11 H11 126.6 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F3 Si2 F4 180.0 . . ?
F3 Si2 F6 91.7(6) . 2_675 ?
F4 Si2 F6 88.3(6) . 2_675 ?
F3 Si2 F6 91.7(6) . . ?
F4 Si2 F6 88.3(6) . . ?
F6 Si2 F6 176.6(12) 2_675 . ?
F3 Si2 F5 93.5(6) . 2_675 ?
F4 Si2 F5 86.5(6) . 2_675 ?
F6 Si2 F5 89.89(5) 2_675 2_675 ?
F6 Si2 F5 89.90(5) . 2_675 ?
F3 Si2 F5 93.5(6) . . ?
F4 Si2 F5 86.5(6) . . ?
F6 Si2 F5 89.90(5) 2_675 . ?
F6 Si2 F5 89.90(5) . . ?
F5 Si2 F5 173.0(11) 2_675 . ?

_refine_diff_density_max         1.000
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.077


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
1 -0.048 -0.016 -0.006 6940.9 2706.2
_platon_squeeze_details          
;
;


_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_1_sq1
_audit_block_doi                 10.5517/ccdc.csd.cc2qms7d
_database_code_depnum_ccdc_archive 'CCDC 2521454'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2026-01-09 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H54 Cu2.50 F7.50 N18 Ti1.25'
_chemical_formula_weight         1316.37

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'
Ti Ti 0.2776 0.4457 '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      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'

_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'
'-y, x, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'-x-1/2, y-1/2, z-1/2'
'x, y, -z'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   44.4981(10)
_cell_length_b                   44.4981(10)
_cell_length_c                   12.9740(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25689.6(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.88

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.681
_exptl_crystal_F_000             5372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.519
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            183655
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         0.647
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11914
_reflns_number_gt                7186
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.1850P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11914
_refine_ls_number_parameters     683
_refine_ls_number_restraints     2796
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.1053
_refine_ls_wR_factor_ref         0.2979
_refine_ls_wR_factor_gt          0.2786
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_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 0.62185(2) 0.25954(2) 0.000000 0.0288(3) Uani 1 2 d S TU P . .
Cu2 Cu 0.39053(2) 0.24724(2) 0.000000 0.0373(3) Uani 1 2 d S TU P . .
Cu3 Cu 0.500000 0.500000 0.18399(15) 0.0691(5) Uani 1 4 d S TU P . .
Ti1 Ti 0.500000 0.500000 0.500000 0.0954(14) Uani 1 8 d S TU P . .
Ti2 Ti 0.31604(4) 0.30478(4) 0.03173(11) 0.0342(5) Uani 0.5 1 d . U P . .
F1 F 0.500000 0.500000 0.3506(6) 0.0707(17) Uani 1 4 d S TU P . .
F2 F 0.52853(19) 0.4707(2) 0.500000 0.137(3) Uani 1 2 d S TU P . .
F3 F 0.34540(12) 0.27477(12) 0.0295(3) 0.0407(12) Uani 0.5 1 d . U P C .
F4 F 0.2918(2) 0.2805(2) 0.1013(8) 0.0615(18) Uani 0.5 1 d . U P C .
F5 F 0.33184(15) 0.32114(16) 0.1525(5) 0.0595(14) Uani 0.5 1 d . U P C .
F6 F 0.34124(13) 0.32876(13) -0.0431(4) 0.0469(13) Uani 0.5 1 d . U P C .
F7 F 0.66457(11) 0.28748(11) 0.0285(3) 0.0323(12) Uani 0.5 1 d . U P . .
F8 F 0.3012(2) 0.2894(2) -0.0947(8) 0.0653(19) Uani 0.5 1 d . U P C .
N1 N 0.55737(12) 0.32736(12) 0.000000 0.0273(11) Uani 1 2 d S TU P . .
N2 N 0.59580(13) 0.29555(13) 0.000000 0.0327(11) Uani 1 2 d S TU P B .
N3 N 0.44899(12) 0.31991(12) 0.000000 0.0284(11) Uani 1 2 d S TU P . .
N4 N 0.41437(14) 0.28528(14) 0.000000 0.0409(12) Uani 1 2 d S TU P C .
N5 N 0.49599(17) 0.40643(17) 0.1554(6) 0.0338(14) Uani 0.5 1 d . U P A -1
N6 N 0.49474(19) 0.45514(19) 0.1812(7) 0.0428(16) Uani 0.5 1 d . U P A -1
N7 N 0.67880(15) 0.16879(16) 0.5132(7) 0.0577(17) Uani 0.5 1 d D U P B -1
N8 N 0.71863(14) 0.13898(14) 0.5025(9) 0.0457(14) Uani 0.5 1 d D U P B -1
N9 N 0.6157(2) 0.2384(2) 0.3165(6) 0.0484(14) Uani 0.519(3) 1 d D U P B 1
N10 N 0.6153(2) 0.2556(2) 0.1541(7) 0.0401(14) Uani 0.519(3) 1 d . U P B 1
N11 N 0.33398(13) 0.15716(14) 0.500000 0.0547(15) Uani 1 2 d DS TU P . .
N12 N 0.29440(15) 0.12589(14) 0.500000 0.0552(16) Uani 1 2 d DS TU P . .
N13 N 0.39597(18) 0.2274(2) 0.3166(5) 0.0506(14) Uani 0.539(4) 1 d D U P C 1
N14 N 0.39809(18) 0.2440(2) 0.1511(6) 0.0457(14) Uani 0.539(4) 1 d D U P C 1
N9' N 0.6385(2) 0.2558(2) 0.3140(6) 0.0487(14) Uani 0.481(3) 1 d D U P B 2
N10' N 0.6269(2) 0.2639(2) 0.1516(8) 0.0390(14) Uani 0.481(3) 1 d . U P B 2
N13' N 0.3745(2) 0.2437(2) 0.3145(6) 0.0493(15) Uani 0.461(4) 1 d D U P C 2
N14' N 0.3863(2) 0.2514(2) 0.1495(7) 0.0455(15) Uani 0.461(4) 1 d D U P C 2
C1 C 0.5287(2) 0.3388(2) 0.0324(6) 0.0302(14) Uani 0.5 1 d . U P A -1
C2 C 0.50296(14) 0.32356(15) 0.000000 0.0260(12) Uani 1 2 d S TU P . .
H2 H 0.503821 0.306564 -0.041594 0.031 Uiso 0.5 1 calc R U P A .
C3 C 0.4767(2) 0.3352(2) 0.0332(6) 0.0315(14) Uani 0.5 1 d . U P A -1
C4 C 0.4737(2) 0.3644(2) 0.0780(7) 0.0304(15) Uani 0.5 1 d . U P A -1
H4 H 0.455001 0.372944 0.090945 0.037 Uiso 0.5 1 calc R U P A -1
C5 C 0.4997(2) 0.3786(2) 0.1005(8) 0.0313(14) Uani 0.5 1 d . U P A -1
C6 C 0.5273(2) 0.3663(2) 0.0791(7) 0.0304(14) Uani 0.5 1 d . U P A -1
H6 H 0.544835 0.376579 0.096145 0.036 Uiso 0.5 1 calc R U P A -1
C7 C 0.5798(2) 0.3410(2) -0.0422(7) 0.0342(16) Uani 0.5 1 d . U P B -1
H7 H 0.579585 0.361148 -0.061819 0.041 Uiso 0.5 1 calc R U P B -1
C8 C 0.6024(2) 0.3236(2) -0.0537(7) 0.0388(17) Uani 0.5 1 d . U P B -1
H8 H 0.619908 0.328029 -0.089871 0.047 Uiso 0.5 1 calc R U P B -1
C9 C 0.5682(2) 0.3004(2) 0.0350(6) 0.0297(14) Uani 0.5 1 d . U P B -1
C10 C 0.5515(2) 0.2771(2) 0.0909(8) 0.046(2) Uani 0.5 1 d . U P B -1
H10A H 0.551325 0.258923 0.050980 0.070 Uiso 0.5 1 calc R U P B -1
H10B H 0.531207 0.283724 0.102007 0.070 Uiso 0.5 1 calc R U P B -1
H10C H 0.560971 0.273390 0.156070 0.070 Uiso 0.5 1 calc R U P B -1
C11 C 0.4256(2) 0.3326(2) 0.0590(7) 0.0393(17) Uani 0.5 1 d . U P C -1
H11 H 0.424928 0.351712 0.087601 0.047 Uiso 0.5 1 calc R U P C -1
C12 C 0.4044(3) 0.3108(2) 0.0652(7) 0.0439(14) Uani 0.5 1 d . U P C -1
H12 H 0.386686 0.311675 0.103355 0.053 Uiso 0.5 1 calc R U P C -1
C13 C 0.4411(2) 0.2909(2) -0.0344(6) 0.0362(16) Uani 0.5 1 d . U P C -1
C14 C 0.4579(3) 0.2707(2) -0.0973(9) 0.051(2) Uani 0.5 1 d . U P C -1
H14A H 0.459969 0.251809 -0.062489 0.077 Uiso 0.5 1 calc R U P C -1
H14B H 0.477455 0.279023 -0.110357 0.077 Uiso 0.5 1 calc R U P C -1
H14C H 0.447588 0.267763 -0.161500 0.077 Uiso 0.5 1 calc R U P C -1
C15 C 0.4791(2) 0.4107(2) 0.2381(8) 0.0377(17) Uani 0.5 1 d . U P A -1
H15 H 0.469486 0.395576 0.274882 0.045 Uiso 0.5 1 calc R U P A -1
C16 C 0.4780(2) 0.4413(2) 0.2618(9) 0.0455(18) Uani 0.5 1 d . U P A -1
H16 H 0.468461 0.450497 0.317262 0.055 Uiso 0.5 1 calc R U P A -1
C17 C 0.5040(2) 0.4358(2) 0.1168(9) 0.0377(16) Uani 0.5 1 d . U P A -1
C18 C 0.5223(2) 0.4384(2) -0.0174(12) 0.045(3) Uani 0.5 1 d . U P A -1
H18A H 0.528462 0.458739 -0.030188 0.068 Uiso 0.5 1 calc R U P A -1
H18B H 0.508094 0.432300 -0.068879 0.068 Uiso 0.5 1 calc R U P A -1
H18C H 0.539563 0.425438 -0.019920 0.068 Uiso 0.5 1 calc R U P A -1
C19 C 0.66320(18) 0.19706(18) 0.500000 0.0583(14) Uani 1 2 d DS TU P . .
C20 C 0.6513(2) 0.2043(2) 0.4031(7) 0.0563(16) Uani 0.519(3) 1 d D U P B 1
H20 H 0.657101 0.194649 0.342652 0.068 Uiso 0.519(3) 1 calc R U P B 1
C21 C 0.63016(17) 0.22708(18) 0.4061(6) 0.0515(14) Uani 0.519(3) 1 d D U P B 1
C22 C 0.6227(4) 0.2400(3) 0.500000 0.0514(17) Uani 0.519(3) 2 d DS TU P B 1
H22 H 0.612240 0.258102 0.500000 0.062 Uiso 0.519(3) 2 calc R U P B 1
C23 C 0.6702(2) 0.1416(2) 0.5570(6) 0.0586(19) Uani 0.5 1 d D U P B -1
H23 H 0.651532 0.136882 0.585208 0.070 Uiso 0.5 1 calc R U P B -1
C24 C 0.6952(2) 0.1231(2) 0.5499(7) 0.056(2) Uani 0.5 1 d D U P B -1
H24 H 0.696310 0.103336 0.572930 0.067 Uiso 0.5 1 calc R U P B -1
C25 C 0.70867(18) 0.16729(17) 0.4800(6) 0.0535(19) Uani 0.5 1 d D U P B -1
C26 C 0.7255(3) 0.1916(2) 0.4292(8) 0.071(3) Uani 0.5 1 d D U P B -1
H26A H 0.746606 0.188955 0.441729 0.107 Uiso 0.5 1 calc R U P B -1
H26B H 0.719146 0.210605 0.456455 0.107 Uiso 0.5 1 calc R U P B -1
H26C H 0.721749 0.191027 0.356397 0.107 Uiso 0.5 1 calc R U P B -1
C27 C 0.5859(3) 0.2439(2) 0.2890(7) 0.0475(14) Uani 0.519(3) 1 d . U P B 1
H27 H 0.569365 0.241079 0.331968 0.057 Uiso 0.519(3) 1 calc R U P B 1
C28 C 0.5846(2) 0.2531(2) 0.1978(7) 0.0407(14) Uani 0.519(3) 1 d . U P B 1
H28 H 0.566914 0.257664 0.162734 0.049 Uiso 0.519(3) 1 calc R U P B 1
C29 C 0.62873(13) 0.24395(13) 0.2271(4) 0.0447(10) Uani 1 1 d . U . . .
C30 C 0.6635(2) 0.2426(2) 0.2192(7) 0.047(2) Uani 0.519(3) 1 d . U P B 1
H30A H 0.669540 0.222836 0.197554 0.071 Uiso 0.519(3) 1 calc R U P B 1
H30B H 0.672201 0.246917 0.285276 0.071 Uiso 0.519(3) 1 calc R U P B 1
H30C H 0.670360 0.257113 0.169788 0.071 Uiso 0.519(3) 1 calc R U P B 1
C31 C 0.3512(2) 0.1830(2) 0.500000 0.0603(15) Uani 1 2 d S TU P D .
C32 C 0.35915(14) 0.19592(14) 0.4067(4) 0.0604(13) Uani 1 1 d . U . . .
H32 H 0.353277 0.187372 0.344423 0.073 Uiso 1 1 calc R U . D .
C33 C 0.37594(15) 0.22166(14) 0.4092(4) 0.0602(12) Uani 1 1 d . U . . .
C34 C 0.3815(2) 0.2372(2) 0.500000 0.0642(16) Uani 1 2 d S TU P C .
H34 H 0.388557 0.256877 0.499996 0.077 Uiso 1 2 calc R U P . .
C35 C 0.34468(19) 0.12869(19) 0.4747(4) 0.073(2) Uani 0.5 1 d D U P D -1
H35 H 0.364632 0.123617 0.462252 0.087 Uiso 0.5 1 calc R U P D -1
C36 C 0.3202(2) 0.1091(2) 0.4711(6) 0.073(2) Uani 0.5 1 d D U P D -1
H36 H 0.320743 0.088881 0.453284 0.087 Uiso 0.5 1 calc R U P D -1
C37 C 0.30319(16) 0.15493(16) 0.500000 0.0673(18) Uani 1 2 d DS TU P D .
C38 C 0.2830(3) 0.1791(2) 0.5440(7) 0.093(4) Uani 0.5 1 d D U P D -1
H38A H 0.262539 0.172227 0.543300 0.140 Uiso 0.5 1 calc R U P D -1
H38B H 0.284678 0.196975 0.502921 0.140 Uiso 0.5 1 calc R U P D -1
H38C H 0.288930 0.183434 0.613513 0.140 Uiso 0.5 1 calc R U P D -1
C39 C 0.4258(2) 0.2337(2) 0.2949(6) 0.0514(15) Uani 0.539(4) 1 d D U P C 1
H39 H 0.442187 0.230431 0.338097 0.062 Uiso 0.539(4) 1 calc R U P C 1
C40 C 0.4266(2) 0.2456(2) 0.1991(6) 0.0455(14) Uani 0.539(4) 1 d D U P C 1
H40 H 0.443636 0.253767 0.168643 0.055 Uiso 0.539(4) 1 calc R U P C 1
C41 C 0.38340(13) 0.23172(12) 0.2264(3) 0.0453(11) Uani 1 1 d D U . . .
C42 C 0.3469(2) 0.2316(3) 0.2190(7) 0.051(2) Uani 0.539(4) 1 d . U P C 1
H42A H 0.340651 0.243296 0.160722 0.077 Uiso 0.539(4) 1 calc R U P C 1
H42B H 0.338611 0.240051 0.280837 0.077 Uiso 0.539(4) 1 calc R U P C 1
H42C H 0.339912 0.211293 0.211180 0.077 Uiso 0.539(4) 1 calc R U P C 1
C20' C 0.65647(18) 0.2142(2) 0.4149(8) 0.0559(15) Uani 0.481(3) 1 d D U P B 2
H20' H 0.660442 0.205392 0.351299 0.067 Uiso 0.481(3) 1 calc R U P B 2
C21' C 0.64471(19) 0.2425(2) 0.4120(6) 0.0502(15) Uani 0.481(3) 1 d D U P B 2
C22' C 0.6379(4) 0.2583(3) 0.500000 0.0519(18) Uani 0.481(3) 2 d DS TU P B 2
H22' H 0.629601 0.277540 0.500002 0.062 Uiso 0.481(3) 2 calc R U P B 2
C27' C 0.6481(3) 0.2846(3) 0.2931(8) 0.0465(14) Uani 0.481(3) 1 d . U P B 2
H27' H 0.657310 0.298156 0.337563 0.056 Uiso 0.481(3) 1 calc R U P B 2
C28' C 0.6406(2) 0.2886(3) 0.1892(7) 0.0415(15) Uani 0.481(3) 1 d . U P B 2
H28' H 0.644601 0.305911 0.151347 0.050 Uiso 0.481(3) 1 calc R U P B 2
C30' C 0.6111(3) 0.2137(3) 0.2229(8) 0.053(2) Uani 0.481(3) 1 d . U P B 2
H30D H 0.594591 0.215555 0.175669 0.080 Uiso 0.481(3) 1 calc R U P B 2
H30E H 0.603587 0.208937 0.290270 0.080 Uiso 0.481(3) 1 calc R U P B 2
H30F H 0.624281 0.197967 0.200007 0.080 Uiso 0.481(3) 1 calc R U P B 2
C39' C 0.3633(3) 0.2723(2) 0.2916(7) 0.0519(15) Uani 0.461(4) 1 d D U P C 2
H39' H 0.352841 0.285490 0.334012 0.062 Uiso 0.461(4) 1 calc R U P C 2
C40' C 0.3715(3) 0.2757(2) 0.1908(7) 0.0469(14) Uani 0.461(4) 1 d D U P C 2
H40' H 0.367382 0.293057 0.153239 0.056 Uiso 0.461(4) 1 calc R U P C 2
C42' C 0.4022(3) 0.2035(3) 0.2201(8) 0.050(2) Uani 0.461(4) 1 d . U P C 2
H42D H 0.389341 0.186474 0.208835 0.075 Uiso 0.461(4) 1 calc R U P C 2
H42E H 0.413025 0.200841 0.283493 0.075 Uiso 0.461(4) 1 calc R U P C 2
H42F H 0.416186 0.205188 0.164076 0.075 Uiso 0.461(4) 1 calc R U P C 2


_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 N2 1.978(6) . ?
Cu1 N10' 1.989(10) 12 ?
Cu1 N10' 1.990(10) . ?
Cu1 N10 2.028(10) . ?
Cu1 N10 2.028(10) 12 ?
Cu1 F7 2.301(5) 12 ?
Cu1 F7 2.301(5) . ?
Cu2 N14' 1.958(9) . ?
Cu2 N14' 1.958(9) 12 ?
Cu2 N12 1.992(6) 5 ?
Cu2 N14 1.994(8) 12 ?
Cu2 N14 1.994(8) . ?
Cu2 N4 1.998(6) . ?
Cu2 F3 2.383(6) . ?
Cu2 F3 2.384(6) 12 ?
Cu3 N6 2.010(9) . ?
Cu3 F1 2.161(8) . ?
Ti1 F2 1.820(9) 10_566 ?
Ti1 F2 1.820(9) 2_655 ?
Ti1 F2 1.820(9) 9_666 ?
Ti1 F2 1.820(9) . ?
Ti1 F1 1.939(8) 9_666 ?
Ti1 F1 1.939(8) . ?
Ti2 Ti2 0.823(3) 12 ?
Ti2 F8 1.252(9) 12 ?
Ti2 F6 1.555(6) 12 ?
Ti2 F4 1.774(8) . ?
Ti2 F6 1.828(6) . ?
Ti2 F7 1.865(5) 7_565 ?
Ti2 F5 1.865(7) . ?
Ti2 F3 1.868(6) . ?
Ti2 F8 1.895(10) . ?
Ti2 F7 2.022(5) 10_565 ?
Ti2 F3 2.030(6) 12 ?
Ti2 F4 2.305(9) 12 ?
F3 F3 0.765(8) 12 ?
F4 F8 0.584(10) 12 ?
F5 F6 1.518(8) 12 ?
F6 F6 1.119(11) 12 ?
F7 F7 0.739(8) 12 ?
N1 C7 1.292(10) . ?
N1 C9 1.369(10) . ?
N1 C1 1.434(10) . ?
N2 C9 1.327(10) . ?
N2 C8 1.460(11) . ?
N3 C11 1.409(11) . ?
N3 C13 1.409(10) . ?
N3 C3 1.474(9) . ?
N4 C13 1.296(10) . ?
N4 C12 1.484(12) . ?
N5 C15 1.322(12) . ?
N5 C5 1.437(12) . ?
N5 C17 1.445(13) . ?
N6 C17 1.269(13) . ?
N6 C16 1.424(13) . ?
N7 C23 1.389(8) . ?
N7 C25 1.399(8) . ?
N7 C19 1.447(9) . ?
N8 C25 1.367(7) . ?
N8 C24 1.400(8) . ?
N9 C29 1.320(9) . ?
N9 C27 1.395(13) . ?
N9 C21 1.422(8) . ?
N10 C29 1.236(11) . ?
N10 C28 1.484(14) . ?
N11 C37 1.374(7) . ?
N11 C31 1.382(9) . ?
N11 C35 1.393(8) . ?
N12 C37 1.350(7) . ?
N12 C36 1.421(8) . ?
N13 C41 1.312(7) . ?
N13 C39 1.387(8) . ?
N13 C33 1.518(9) . ?
N14 C41 1.296(7) . ?
N14 C40 1.414(8) . ?
N9' C29 1.319(10) . ?
N9' C27' 1.376(15) . ?
N9' C21' 1.431(8) . ?
N10' C29 1.325(11) . ?
N10' C28' 1.348(15) . ?
N13' C41 1.321(7) . ?
N13' C39' 1.400(9) . ?
N13' C33 1.573(10) . ?
N14' C41 1.333(8) . ?
N14' C40' 1.377(9) . ?
C1 C6 1.369(12) . ?
C1 C2 1.397(10) . ?
C2 C3 1.347(11) . ?
C2 H2 0.9300 . ?
C2 H2 0.9300 12 ?
C3 C4 1.427(13) . ?
C4 C5 1.351(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.278(13) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.470(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.357(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.426(14) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.397(14) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.925(19) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20' 1.375(8) 12_556 ?
C19 C20' 1.375(8) . ?
C19 C20 1.400(8) 12_556 ?
C19 C20 1.400(8) . ?
C20 C21 1.386(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.470(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.253(13) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.553(12) . ?
C29 C30' 1.559(13) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.386(6) . ?
C31 C32 1.386(6) 12_556 ?
C32 C33 1.368(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.394(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.513(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.351(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42' 1.512(14) . ?
C41 C42 1.627(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C20' C21' 1.363(8) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.377(8) . ?
C22' H22' 0.9300 . ?
C27' C28' 1.400(13) . ?
C27' H27' 0.9300 . ?
C28' H28' 0.9300 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C39' C40' 1.366(9) . ?
C39' H39' 0.9300 . ?
C40' H40' 0.9300 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' 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
N2 Cu1 N10' 89.3(3) . 12 ?
N2 Cu1 N10' 89.3(3) . . ?
N10' Cu1 N10' 162.7(6) 12 . ?
N2 Cu1 N10 89.1(3) . . ?
N2 Cu1 N10 89.1(3) . 12 ?
N10' Cu1 N10 18.2(4) 12 12 ?
N10' Cu1 N10 178.1(3) . 12 ?
N10 Cu1 N10 160.6(6) . 12 ?
N2 Cu1 F7 92.7(2) . 12 ?
N10' Cu1 F7 72.2(3) 12 12 ?
N10' Cu1 F7 90.7(3) . 12 ?
N10 Cu1 F7 108.9(3) . 12 ?
N10 Cu1 F7 90.4(3) 12 12 ?
N2 Cu1 F7 92.7(2) . . ?
N10' Cu1 F7 90.7(3) 12 . ?
N10' Cu1 F7 72.2(3) . . ?
N10 Cu1 F7 90.5(3) . . ?
N10 Cu1 F7 108.9(3) 12 . ?
F7 Cu1 F7 18.47(19) 12 . ?
N12 Cu2 N14 89.7(3) 5 12 ?
N12 Cu2 N14 89.7(3) 5 . ?
N14 Cu2 N14 158.9(5) 12 . ?
N14' Cu2 N4 88.3(3) . . ?
N14' Cu2 N4 88.3(3) 12 . ?
N12 Cu2 N4 169.4(3) 5 . ?
N14 Cu2 N4 88.4(2) 12 . ?
N14 Cu2 N4 88.4(2) . . ?
N14' Cu2 F3 73.3(3) . . ?
N14' Cu2 F3 91.7(3) 12 . ?
N12 Cu2 F3 99.7(2) 5 . ?
N14 Cu2 F3 109.7(3) 12 . ?
N14 Cu2 F3 91.2(3) . . ?
N4 Cu2 F3 90.7(2) . . ?
N12 Cu2 F3 99.7(2) 5 12 ?
N14 Cu2 F3 91.2(3) 12 12 ?
N14 Cu2 F3 109.7(3) . 12 ?
N4 Cu2 F3 90.7(2) . 12 ?
F3 Cu2 F3 18.5(2) . 12 ?
N6 Cu3 F1 91.0(3) . . ?
F2 Ti1 F2 180.0(6) 10_566 2_655 ?
F2 Ti1 F2 90.000(2) 10_566 9_666 ?
F2 Ti1 F2 90.0 2_655 9_666 ?
F2 Ti1 F2 90.0 10_566 . ?
F2 Ti1 F2 89.996(2) 2_655 . ?
F2 Ti1 F2 180.0 9_666 . ?
F2 Ti1 F1 90.000(1) 10_566 9_666 ?
F2 Ti1 F1 90.000(1) 2_655 9_666 ?
F2 Ti1 F1 90.000(1) 9_666 9_666 ?
F2 Ti1 F1 90.000(1) . 9_666 ?
F2 Ti1 F1 90.000(1) 10_566 . ?
F2 Ti1 F1 90.000(1) 2_655 . ?
F2 Ti1 F1 90.000(1) 9_666 . ?
F2 Ti1 F1 90.000(1) . . ?
F1 Ti1 F1 180.0 9_666 . ?
Ti2 Ti2 F8 130.7(5) 12 12 ?
Ti2 Ti2 F6 95.4(2) 12 12 ?
F8 Ti2 F6 133.8(5) 12 12 ?
Ti2 Ti2 F4 120.6(3) 12 . ?
F8 Ti2 F4 10.1(7) 12 . ?
F6 Ti2 F4 143.9(4) 12 . ?
Ti2 Ti2 F6 57.90(19) 12 . ?
F8 Ti2 F6 171.2(5) 12 . ?
F6 Ti2 F6 37.5(4) 12 . ?
F4 Ti2 F6 178.0(4) . . ?
Ti2 Ti2 F7 88.69(12) 12 7_565 ?
F8 Ti2 F7 93.1(5) 12 7_565 ?
F6 Ti2 F7 89.5(3) 12 7_565 ?
F4 Ti2 F7 92.5(4) . 7_565 ?
F6 Ti2 F7 88.8(2) . 7_565 ?
Ti2 Ti2 F5 147.1(2) 12 . ?
F8 Ti2 F5 82.2(5) 12 . ?
F6 Ti2 F5 51.7(3) 12 . ?
F4 Ti2 F5 92.3(4) . . ?
F6 Ti2 F5 89.3(3) . . ?
F7 Ti2 F5 89.4(3) 7_565 . ?
Ti2 Ti2 F3 89.11(14) 12 . ?
F8 Ti2 F3 89.4(5) 12 . ?
F6 Ti2 F3 89.3(3) 12 . ?
F4 Ti2 F3 89.8(4) . . ?
F6 Ti2 F3 88.9(3) . . ?
F7 Ti2 F3 177.4(2) 7_565 . ?
F5 Ti2 F3 91.6(3) . . ?
Ti2 Ti2 F8 30.1(3) 12 . ?
F8 Ti2 F8 100.6(7) 12 . ?
F6 Ti2 F8 125.5(3) 12 . ?
F4 Ti2 F8 90.5(3) . . ?
F6 Ti2 F8 88.0(3) . . ?
F7 Ti2 F8 90.4(3) 7_565 . ?
F5 Ti2 F8 177.2(4) . . ?
F3 Ti2 F8 88.4(3) . . ?
Ti2 Ti2 F7 67.27(12) 12 10_565 ?
F8 Ti2 F7 106.8(5) 12 10_565 ?
F6 Ti2 F7 91.5(3) 12 10_565 ?
F4 Ti2 F7 103.1(4) . 10_565 ?
F6 Ti2 F7 77.7(2) . 10_565 ?
F7 Ti2 F7 21.4(2) 7_565 10_565 ?
F5 Ti2 F7 107.3(3) . 10_565 ?
F3 Ti2 F7 156.34(19) . 10_565 ?
F8 Ti2 F7 71.9(3) . 10_565 ?
Ti2 Ti2 F3 66.97(13) 12 12 ?
F8 Ti2 F3 103.6(5) 12 12 ?
F6 Ti2 F3 91.4(3) 12 12 ?
F4 Ti2 F3 100.9(4) . 12 ?
F6 Ti2 F3 77.4(2) . 12 ?
F7 Ti2 F3 155.63(18) 7_565 12 ?
F5 Ti2 F3 110.1(3) . 12 ?
F3 Ti2 F3 22.1(2) . 12 ?
F8 Ti2 F3 69.4(3) . 12 ?
F7 Ti2 F3 134.22(19) 10_565 12 ?
Ti2 Ti2 F4 41.5(2) 12 12 ?
F8 Ti2 F4 89.2(4) 12 12 ?
F6 Ti2 F4 136.9(3) 12 12 ?
F4 Ti2 F4 79.1(6) . 12 ?
F6 Ti2 F4 99.4(3) . 12 ?
F7 Ti2 F4 90.4(3) 7_565 12 ?
F5 Ti2 F4 171.4(3) . 12 ?
F3 Ti2 F4 88.8(3) . 12 ?
F8 Ti2 F4 11.4(4) . 12 ?
F7 Ti2 F4 74.5(3) 10_565 12 ?
F3 Ti2 F4 72.5(3) 12 12 ?
Ti1 F1 Cu3 180.0 . . ?
F3 F3 Ti2 90.88(13) 12 . ?
F3 F3 Ti2 66.96(13) 12 12 ?
Ti2 F3 Ti2 23.93(11) . 12 ?
F3 F3 Cu2 80.78(10) 12 . ?
Ti2 F3 Cu2 163.5(3) . . ?
Ti2 F3 Cu2 144.8(2) 12 . ?
F8 F4 Ti2 22.1(15) 12 . ?
F8 F4 Ti2 40.0(16) 12 12 ?
Ti2 F4 Ti2 17.90(13) . 12 ?
F6 F5 Ti2 53.5(3) 12 . ?
F6 F6 F5 159.2(3) 12 12 ?
F6 F6 Ti2 84.5(2) 12 12 ?
F5 F6 Ti2 74.7(4) 12 12 ?
F6 F6 Ti2 57.90(18) 12 . ?
F5 F6 Ti2 101.4(4) 12 . ?
Ti2 F6 Ti2 26.65(13) 12 . ?
F7 F7 Ti2 91.32(12) 12 2_655 ?
F7 F7 Ti2 67.29(12) 12 15_655 ?
Ti2 F7 Ti2 24.03(10) 2_655 15_655 ?
F7 F7 Cu1 80.75(10) 12 . ?
Ti2 F7 Cu1 167.4(3) 2_655 . ?
Ti2 F7 Cu1 146.6(2) 15_655 . ?
F4 F8 Ti2 148(2) 12 12 ?
F4 F8 Ti2 129(2) 12 . ?
Ti2 F8 Ti2 19.2(2) 12 . ?
C7 N1 C9 106.3(7) . . ?
C7 N1 C1 130.1(7) . . ?
C9 N1 C1 121.7(6) . . ?
C9 N2 C8 102.1(7) . . ?
C9 N2 Cu1 132.5(5) . . ?
C8 N2 Cu1 125.1(5) . . ?
C11 N3 C13 110.7(6) . . ?
C11 N3 C3 105.9(6) . . ?
C13 N3 C3 136.4(7) . . ?
C13 N4 C12 108.9(7) . . ?
C13 N4 Cu2 130.7(6) . . ?
C12 N4 Cu2 119.2(5) . . ?
C15 N5 C5 126.2(8) . . ?
C15 N5 C17 107.0(8) . . ?
C5 N5 C17 125.3(8) . . ?
C17 N6 C16 111.2(9) . . ?
C17 N6 Cu3 130.3(8) . . ?
C16 N6 Cu3 118.5(7) . . ?
C23 N7 C25 110.4(6) . . ?
C23 N7 C19 132.2(7) . . ?
C25 N7 C19 117.4(7) . . ?
C25 N8 C24 108.5(6) . . ?
C29 N9 C27 99.3(7) . . ?
C29 N9 C21 125.7(7) . . ?
C27 N9 C21 134.6(8) . . ?
C29 N10 C28 97.0(8) . . ?
C29 N10 Cu1 136.2(7) . . ?
C28 N10 Cu1 121.1(7) . . ?
C37 N11 C31 127.8(7) . . ?
C37 N11 C35 106.0(5) . . ?
C31 N11 C35 124.6(7) . . ?
C37 N12 C36 105.6(6) . . ?
C37 N12 Cu2 128.4(5) . 5 ?
C36 N12 Cu2 124.0(5) . 5 ?
C41 N13 C39 101.4(6) . . ?
C41 N13 C33 118.8(6) . . ?
C39 N13 C33 139.2(6) . . ?
C41 N14 C40 98.1(7) . . ?
C41 N14 Cu2 133.3(6) . . ?
C40 N14 Cu2 125.5(6) . . ?
C29 N9' C27' 107.9(7) . . ?
C29 N9' C21' 131.0(8) . . ?
C27' N9' C21' 120.1(8) . . ?
C29 N10' C28' 104.6(9) . . ?
C29 N10' Cu1 132.2(8) . . ?
C28' N10' Cu1 119.3(8) . . ?
C41 N13' C39' 106.8(8) . . ?
C41 N13' C33 114.4(7) . . ?
C39' N13' C33 138.3(7) . . ?
C41 N14' C40' 100.3(8) . . ?
C41 N14' Cu2 133.5(7) . . ?
C40' N14' Cu2 120.3(7) . . ?
C6 C1 C2 121.9(8) . . ?
C6 C1 N1 119.2(8) . . ?
C2 C1 N1 118.1(7) . . ?
C3 C2 C1 115.4(6) . . ?
C3 C2 H2 122.3 . . ?
C1 C2 H2 122.3 . . ?
C3 C2 H2 99.4(4) . 12 ?
C1 C2 H2 100.7(4) . 12 ?
H2 C2 H2 70.9 . 12 ?
C2 C3 C4 124.2(8) . . ?
C2 C3 N3 117.0(7) . . ?
C4 C3 N3 117.3(8) . . ?
C5 C4 C3 115.7(9) . . ?
C5 C4 H4 122.2 . . ?
C3 C4 H4 122.2 . . ?
C4 C5 C6 122.3(9) . . ?
C4 C5 N5 114.5(8) . . ?
C6 C5 N5 123.0(8) . . ?
C1 C6 C5 119.2(9) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 N1 111.8(9) . . ?
C8 C7 H7 124.1 . . ?
N1 C7 H7 124.1 . . ?
C7 C8 N2 107.7(9) . . ?
C7 C8 H8 126.1 . . ?
N2 C8 H8 126.1 . . ?
N2 C9 N1 110.9(7) . . ?
N2 C9 C10 121.4(8) . . ?
N1 C9 C10 127.1(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N3 105.2(9) . . ?
C12 C11 H11 127.4 . . ?
N3 C11 H11 127.4 . . ?
C11 C12 N4 107.6(9) . . ?
C11 C12 H12 126.2 . . ?
N4 C12 H12 126.2 . . ?
N4 C13 N3 107.3(8) . . ?
N4 C13 C14 123.8(9) . . ?
N3 C13 C14 128.9(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 109.8(9) . . ?
N5 C15 H15 125.1 . . ?
C16 C15 H15 125.1 . . ?
C15 C16 N6 103.9(9) . . ?
C15 C16 H16 128.0 . . ?
N6 C16 H16 128.0 . . ?
N6 C17 N5 107.7(9) . . ?
N6 C17 C18 133.9(9) . . ?
N5 C17 C18 118.2(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20' C19 C20' 106.9(10) 12_556 . ?
C20 C19 C20 127.6(9) 12_556 . ?
C20 C19 N7 105.9(6) 12_556 . ?
C20 C19 N7 119.1(6) . . ?
C21 C20 C19 113.6(8) . . ?
C21 C20 H20 123.2 . . ?
C19 C20 H20 123.2 . . ?
C20 C21 C22 119.4(8) . . ?
C20 C21 N9 123.1(7) . . ?
C22 C21 N9 117.5(7) . . ?
C21 C22 C21 122.8(11) 12_556 . ?
C21 C22 H22 118.6 12_556 . ?
C21 C22 H22 118.6 . . ?
N7 C23 C24 105.4(7) . . ?
N7 C23 H23 127.3 . . ?
C24 C23 H23 127.3 . . ?
C23 C24 N8 109.1(7) . . ?
C23 C24 H24 125.5 . . ?
N8 C24 H24 125.5 . . ?
N8 C25 N7 106.6(6) . . ?
N8 C25 C26 127.4(8) . . ?
N7 C25 C26 125.9(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N9 110.0(10) . . ?
C28 C27 H27 125.0 . . ?
N9 C27 H27 125.0 . . ?
C27 C28 N10 110.1(10) . . ?
C27 C28 H28 125.0 . . ?
N10 C28 H28 125.0 . . ?
N10 C29 N9 122.6(7) . . ?
N9' C29 N10' 112.5(8) . . ?
N10 C29 C30 116.7(7) . . ?
N9 C29 C30 119.4(6) . . ?
N9' C29 C30' 122.9(7) . . ?
N10' C29 C30' 121.5(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N11 C31 C32 119.1(4) . . ?
N11 C31 C32 119.1(4) . 12_556 ?
C32 C31 C32 121.7(7) . 12_556 ?
C33 C32 C31 117.7(5) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C32 C33 C34 122.4(6) . . ?
C32 C33 N13 116.2(6) . . ?
C34 C33 N13 118.9(6) . . ?
C32 C33 N13' 118.7(6) . . ?
C34 C33 N13' 111.1(6) . . ?
C33 C34 C33 116.1(8) 12_556 . ?
C33 C34 H34 122.0 12_556 . ?
C33 C34 H34 122.0 . . ?
N11 C35 C36 108.0(7) . . ?
N11 C35 H35 126.0 . . ?
C36 C35 H35 126.0 . . ?
C35 C36 N12 107.1(7) . . ?
C35 C36 H36 126.4 . . ?
N12 C36 H36 126.4 . . ?
N12 C37 N11 111.0(6) . . ?
N12 C37 C38 120.5(7) . . ?
N11 C37 C38 122.8(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N13 106.8(8) . . ?
C40 C39 H39 126.6 . . ?
N13 C39 H39 126.6 . . ?
C39 C40 N14 111.3(8) . . ?
C39 C40 H40 124.3 . . ?
N14 C40 H40 124.3 . . ?
N14 C41 N13 121.3(6) . . ?
N13' C41 N14' 114.3(7) . . ?
N13' C41 C42' 123.1(7) . . ?
N14' C41 C42' 116.9(7) . . ?
N14 C41 C42 117.5(6) . . ?
N13 C41 C42 118.5(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C21' C20' C19 128.1(9) . . ?
C21' C20' H20' 115.9 . . ?
C19 C20' H20' 115.9 . . ?
C20' C21' C22' 122.4(9) . . ?
C20' C21' N9' 118.8(8) . . ?
C22' C21' N9' 118.7(7) . . ?
C21' C22' C21' 112.0(11) . 12_556 ?
C21' C22' H22' 124.0 . . ?
C21' C22' H22' 124.0 12_556 . ?
N9' C27' C28' 103.6(10) . . ?
N9' C27' H27' 128.2 . . ?
C28' C27' H27' 128.2 . . ?
N10' C28' C27' 110.6(11) . . ?
N10' C28' H28' 124.7 . . ?
C27' C28' H28' 124.7 . . ?
C29 C30' H30D 109.5 . . ?
C29 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C40' C39' N13' 102.1(10) . . ?
C40' C39' H39' 128.9 . . ?
N13' C39' H39' 128.9 . . ?
C39' C40' N14' 114.3(10) . . ?
C39' C40' H40' 122.9 . . ?
N14' C40' H40' 122.9 . . ?
C41 C42' H42D 109.5 . . ?
C41 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?

_refine_diff_density_max         1.888
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.134



