# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_230308lu_lgpz249581_0m
_database_code_depnum_ccdc_archive 'CCDC 2365116'
loop_
_audit_author_name
_audit_author_address
'Songlin Xue'
;Jiangsu University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H19 Cu F15 N6 O2'
_chemical_formula_sum            'C47 H19 Cu F15 N6 O2'
_chemical_formula_weight         1048.22
_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'
O O 0.0106 0.0060 '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                   10.5020(5)
_cell_length_b                   13.5350(7)
_cell_length_c                   15.0523(8)
_cell_angle_alpha                91.912(2)
_cell_angle_beta                 103.429(2)
_cell_angle_gamma                99.557(2)
_cell_volume                     2046.44(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8636.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19324
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5880
_reflns_number_total             9345
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         9345
_refine_ls_number_restraints     411
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0062P)²+2.2626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim C7A
\\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{F1A, F2A, F3A, F4A, F5A, C7A, C8A, C9A, C10A, C11A, C12A} sigma for 1-2: 0.02,
1-3: 0.04
as in
{F1, F2, F3, F4, F5, C7, C8, C9, C10, C11, C12}
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=
 Sof(C10A)=Sof(C11A)=Sof(C12A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=
 Sof(C11)=Sof(C12)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C3(H3), C4(H4), C14(H14), C15(H15), C18(H18), C19(H19), C29(H29),
 C30(H30), C33(H33), C34(H34), C44(H44), C45(H45)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.72160(5) 0.53558(3) 0.43310(3) 0.02852(13) Uani 1 1 d . . . . .
F6 F 0.6656(3) 0.13202(17) 0.47324(17) 0.0511(7) Uani 1 1 d . . . . .
F7 F 0.6434(3) -0.03565(18) 0.5610(2) 0.0717(9) Uani 1 1 d . . . . .
F8 F 0.6348(3) -0.0270(2) 0.7402(2) 0.0711(9) Uani 1 1 d . . . . .
F9 F 0.6542(3) 0.1535(2) 0.8308(2) 0.0726(9) Uani 1 1 d . . . . .
F10 F 0.6791(3) 0.32220(19) 0.74408(17) 0.0565(7) Uani 1 1 d . . . . .
F11 F 1.0482(3) 0.85324(19) 0.3143(2) 0.0617(8) Uani 1 1 d . . . . .
F12 F 1.0952(3) 1.0391(2) 0.2616(2) 0.0890(11) Uani 1 1 d . . . . .
F13 F 0.9022(3) 1.15380(19) 0.2380(2) 0.0692(9) Uani 1 1 d . . . . .
F14 F 0.6747(3) 1.08814(18) 0.29060(19) 0.0613(8) Uani 1 1 d . . . . .
F15 F 0.6361(2) 0.90752(18) 0.35856(19) 0.0538(7) Uani 1 1 d . . . . .
O1 O 0.4049(3) 0.47521(19) 0.32616(18) 0.0336(7) Uani 1 1 d . . . . .
O2 O 0.1133(3) 0.5391(2) -0.0772(2) 0.0630(10) Uani 1 1 d . . . . .
N1 N 0.6879(3) 0.5959(2) 0.3123(2) 0.0279(7) Uani 1 1 d . . . . .
N2 N 0.8651(3) 0.6494(2) 0.4764(2) 0.0280(7) Uani 1 1 d . . . . .
N3 N 0.8213(3) 0.4847(2) 0.5417(2) 0.0292(8) Uani 1 1 d . . . . .
N4 N 0.5699(3) 0.4247(2) 0.4342(2) 0.0285(8) Uani 1 1 d . . . . .
N5 N 0.4672(3) 0.4235(2) 0.1271(2) 0.0315(8) Uani 1 1 d . . . . .
H5 H 0.426742 0.465696 0.092584 0.038 Uiso 1 1 calc R U . . .
N6 N 0.2456(3) 0.4302(2) -0.0011(2) 0.0371(9) Uani 1 1 d . . . . .
C1 C 0.2142(5) 0.6221(3) -0.0321(4) 0.0717(17) Uani 1 1 d . . . . .
H1A H 0.186790 0.685301 -0.051759 0.108 Uiso 1 1 calc R U . . .
H1B H 0.298142 0.616917 -0.048253 0.108 Uiso 1 1 calc R U . . .
H1C H 0.226366 0.620787 0.034352 0.108 Uiso 1 1 calc R U . . .
C2 C 0.1406(5) 0.4484(3) -0.0592(3) 0.0448(12) Uani 1 1 d . . . . .
C3 C 0.0500(5) 0.3590(3) -0.1048(3) 0.0501(13) Uani 1 1 d . . . . .
H3 H -0.032597 0.355787 -0.148116 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1072(5) 0.2822(3) -0.0732(3) 0.0462(12) Uani 1 1 d . . . . .
H4 H 0.073822 0.213000 -0.090988 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2303(4) 0.3241(3) -0.0064(3) 0.0347(10) Uani 1 1 d . . . . .
C6 C 0.3188(4) 0.2737(3) 0.0453(3) 0.0331(10) Uani 1 1 d . . . . .
C13 C 0.4348(4) 0.3212(3) 0.1129(3) 0.0326(10) Uani 1 1 d . . . . .
C14 C 0.5248(4) 0.2825(3) 0.1794(3) 0.0372(10) Uani 1 1 d . . . . .
H14 H 0.528195 0.213351 0.186028 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6098(4) 0.3638(3) 0.2350(3) 0.0343(10) Uani 1 1 d . . . . .
H15 H 0.681018 0.359486 0.285963 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5710(4) 0.4514(3) 0.2021(3) 0.0288(9) Uani 1 1 d . . . . .
C17 C 0.6150(4) 0.5571(3) 0.2284(3) 0.0292(9) Uani 1 1 d . . . . .
C18 C 0.5912(4) 0.6328(3) 0.1687(3) 0.0372(10) Uani 1 1 d . . . . .
H18 H 0.539783 0.623792 0.107155 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6558(4) 0.7221(3) 0.2157(3) 0.0360(10) Uani 1 1 d . . . . .
H19 H 0.658199 0.786854 0.192963 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7181(4) 0.6996(3) 0.3044(3) 0.0308(9) Uani 1 1 d . . . . .
C21 C 0.8148(4) 0.7690(3) 0.3681(3) 0.0304(9) Uani 1 1 d . . . . .
C22 C 0.8409(4) 0.8736(3) 0.3394(3) 0.0314(9) Uani 1 1 d . . . . .
C23 C 0.7494(4) 0.9374(3) 0.3327(3) 0.0369(10) Uani 1 1 d . . . . .
C24 C 0.7684(5) 1.0304(3) 0.2981(3) 0.0429(12) Uani 1 1 d . . . . .
C25 C 0.8836(5) 1.0638(3) 0.2720(3) 0.0501(13) Uani 1 1 d . . . . .
C26 C 0.9786(5) 1.0055(4) 0.2818(4) 0.0532(13) Uani 1 1 d . . . . .
C27 C 0.9556(4) 0.9114(3) 0.3130(3) 0.0428(11) Uani 1 1 d . . . . .
C28 C 0.8924(4) 0.7444(3) 0.4488(3) 0.0312(9) Uani 1 1 d . . . . .
C29 C 1.0113(4) 0.7959(3) 0.5103(3) 0.0373(11) Uani 1 1 d . . . . .
H29 H 1.052201 0.863701 0.508781 0.045 Uiso 1 1 calc R U . . .
C30 C 1.0556(4) 0.7300(3) 0.5718(3) 0.0367(10) Uani 1 1 d . . . . .
H30 H 1.134192 0.742518 0.619955 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9613(4) 0.6388(3) 0.5499(3) 0.0303(9) Uani 1 1 d . . . . .
C32 C 0.9399(4) 0.5423(3) 0.5862(3) 0.0275(9) Uani 1 1 d . . . . .
C33 C 1.0051(4) 0.4892(3) 0.6563(3) 0.0332(10) Uani 1 1 d . . . . .
H33 H 1.088882 0.512077 0.697798 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9233(4) 0.3970(3) 0.6529(3) 0.0322(9) Uani 1 1 d . . . . .
H34 H 0.941297 0.343940 0.690979 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8082(4) 0.3966(3) 0.5823(3) 0.0305(9) Uani 1 1 d . . . . .
C36 C 0.6863(4) 0.3276(3) 0.5561(3) 0.0325(10) Uani 1 1 d . . . . .
C37 C 0.6733(4) 0.2340(3) 0.6047(3) 0.0334(10) Uani 1 1 d . . . . .
C38 C 0.6625(4) 0.1398(3) 0.5617(3) 0.0405(11) Uani 1 1 d . . . . .
C39 C 0.6504(5) 0.0530(3) 0.6059(4) 0.0495(13) Uani 1 1 d . . . . .
C40 C 0.6481(4) 0.0576(4) 0.6967(4) 0.0507(13) Uani 1 1 d . . . . .
C41 C 0.6590(5) 0.1486(4) 0.7422(3) 0.0495(12) Uani 1 1 d . . . . .
C42 C 0.6713(4) 0.2347(3) 0.6972(3) 0.0382(10) Uani 1 1 d . . . . .
C43 C 0.5770(4) 0.3434(3) 0.4911(3) 0.0318(10) Uani 1 1 d . . . . .
C44 C 0.4474(4) 0.2803(3) 0.4726(3) 0.0376(10) Uani 1 1 d . . . . .
H44 H 0.424455 0.220291 0.500779 0.045 Uiso 1 1 calc R U . . .
C45 C 0.3648(4) 0.3219(3) 0.4083(3) 0.0354(10) Uani 1 1 d . . . . .
H45 H 0.272880 0.297531 0.382730 0.042 Uiso 1 1 calc R U . . .
C46 C 0.4437(4) 0.4103(3) 0.3860(3) 0.0283(9) Uani 1 1 d . . . . .
C47 C 0.2754(4) 0.4437(3) 0.2632(3) 0.0397(11) Uani 1 1 d . . . . .
H47A H 0.262179 0.491989 0.216306 0.060 Uiso 1 1 calc R U . . .
H47B H 0.205764 0.440881 0.297048 0.060 Uiso 1 1 calc R U . . .
H47C H 0.270965 0.377091 0.233919 0.060 Uiso 1 1 calc R U . . .
F1 F 0.4788(14) 0.1803(8) -0.0458(11) 0.051(3) Uani 0.462(10) 1 d D U P A 1
F2 F 0.4309(12) -0.0188(7) -0.0928(7) 0.071(3) Uani 0.462(10) 1 d D U P A 1
F3 F 0.2438(12) -0.1411(6) -0.0341(7) 0.086(3) Uani 0.462(10) 1 d D U P A 1
F4 F 0.0955(12) -0.0640(7) 0.0671(8) 0.084(3) Uani 0.462(10) 1 d D U P A 1
F5 F 0.1277(18) 0.1352(10) 0.1019(12) 0.065(3) Uani 0.462(10) 1 d D U P A 1
C7 C 0.302(3) 0.1652(12) 0.027(2) 0.043(2) Uani 0.462(10) 1 d D U P A 1
C8 C 0.3788(17) 0.1221(9) -0.0195(13) 0.047(3) Uani 0.462(10) 1 d D U P A 1
C9 C 0.3597(15) 0.0209(8) -0.0428(9) 0.053(3) Uani 0.462(10) 1 d D U P A 1
C10 C 0.2644(17) -0.0410(8) -0.0127(10) 0.055(3) Uani 0.462(10) 1 d D U P A 1
C11 C 0.1882(15) -0.0045(9) 0.0372(11) 0.058(3) Uani 0.462(10) 1 d D U P A 1
C12 C 0.210(2) 0.0992(10) 0.0578(14) 0.053(3) Uani 0.462(10) 1 d D U P A 1
F1A F 0.4407(13) 0.1463(8) -0.0503(9) 0.058(3) Uani 0.538(10) 1 d D U P A 2
F2A F 0.3598(11) -0.0532(6) -0.0798(6) 0.074(3) Uani 0.538(10) 1 d D U P A 2
F3A F 0.1667(10) -0.1472(5) -0.0051(6) 0.084(3) Uani 0.538(10) 1 d D U P A 2
F4A F 0.0523(11) -0.0396(6) 0.0993(7) 0.086(3) Uani 0.538(10) 1 d D U P A 2
F5A F 0.1263(15) 0.1618(9) 0.1233(10) 0.063(3) Uani 0.538(10) 1 d D U P A 2
C7A C 0.288(2) 0.1611(10) 0.037(2) 0.044(2) Uani 0.538(10) 1 d D U P A 2
C8A C 0.3436(15) 0.1023(8) -0.0139(11) 0.049(2) Uani 0.538(10) 1 d D U P A 2
C9A C 0.3036(14) 0.0001(8) -0.0300(8) 0.054(2) Uani 0.538(10) 1 d D U P A 2
C10A C 0.2077(15) -0.0463(7) 0.0092(8) 0.058(3) Uani 0.538(10) 1 d D U P A 2
C11A C 0.1490(14) 0.0069(7) 0.0621(9) 0.059(3) Uani 0.538(10) 1 d D U P A 2
C12A C 0.1860(17) 0.1106(8) 0.0720(12) 0.052(3) Uani 0.538(10) 1 d D U P A 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 N1 1.998(3) . ?
Cu1 N2 1.943(3) . ?
Cu1 N3 1.940(3) . ?
Cu1 N4 2.003(3) . ?
F6 C38 1.340(5) . ?
F7 C39 1.339(5) . ?
F8 C40 1.341(5) . ?
F9 C41 1.346(5) . ?
F10 C42 1.339(4) . ?
F11 C27 1.346(5) . ?
F12 C26 1.341(5) . ?
F13 C25 1.339(5) . ?
F14 C24 1.342(5) . ?
F15 C23 1.341(5) . ?
O1 C46 1.323(4) . ?
O1 C47 1.453(4) . ?
O2 C1 1.437(5) . ?
O2 C2 1.328(5) . ?
N1 C17 1.353(4) . ?
N1 C20 1.403(4) . ?
N2 C28 1.369(5) . ?
N2 C31 1.343(5) . ?
N3 C32 1.364(4) . ?
N3 C35 1.359(5) . ?
N4 C43 1.417(5) . ?
N4 C46 1.334(5) . ?
N5 H5 0.8800 . ?
N5 C13 1.366(4) . ?
N5 C16 1.367(4) . ?
N6 C2 1.304(5) . ?
N6 C5 1.416(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.449(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.332(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.456(5) . ?
C5 C6 1.358(5) . ?
C6 C13 1.434(5) . ?
C6 C7 1.459(16) . ?
C6 C7A 1.500(14) . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.405(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 C17 1.441(5) . ?
C17 C18 1.400(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.411(5) . ?
C20 C21 1.416(5) . ?
C21 C22 1.494(5) . ?
C21 C28 1.381(5) . ?
C22 C23 1.384(5) . ?
C22 C27 1.378(5) . ?
C23 C24 1.380(6) . ?
C24 C25 1.368(6) . ?
C25 C26 1.357(6) . ?
C26 C27 1.376(6) . ?
C28 C29 1.426(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.424(5) . ?
C31 C32 1.437(5) . ?
C32 C33 1.405(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.411(5) . ?
C35 C36 1.418(5) . ?
C36 C37 1.487(5) . ?
C36 C43 1.375(5) . ?
C37 C38 1.387(5) . ?
C37 C42 1.396(5) . ?
C38 C39 1.371(6) . ?
C39 C40 1.371(7) . ?
C40 C41 1.365(6) . ?
C41 C42 1.370(6) . ?
C43 C44 1.443(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.348(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.434(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
F1 C8 1.349(12) . ?
F2 C9 1.335(12) . ?
F3 C10 1.352(10) . ?
F4 C11 1.329(13) . ?
F5 C12 1.341(12) . ?
C7 C8 1.371(12) . ?
C7 C12 1.378(13) . ?
C8 C9 1.373(12) . ?
C9 C10 1.366(15) . ?
C10 C11 1.355(15) . ?
C11 C12 1.396(12) . ?
F1A C8A 1.332(11) . ?
F2A C9A 1.320(11) . ?
F3A C10A 1.356(9) . ?
F4A C11A 1.347(12) . ?
F5A C12A 1.342(11) . ?
C7A C8A 1.371(11) . ?
C7A C12A 1.391(11) . ?
C8A C9A 1.373(11) . ?
C9A C10A 1.360(14) . ?
C10A C11A 1.368(14) . ?
C11A C12A 1.386(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N4 109.38(13) . . ?
N2 Cu1 N1 87.16(13) . . ?
N2 Cu1 N4 159.81(13) . . ?
N3 Cu1 N1 158.12(13) . . ?
N3 Cu1 N2 79.50(13) . . ?
N3 Cu1 N4 87.72(13) . . ?
C46 O1 C47 116.0(3) . . ?
C2 O2 C1 115.6(4) . . ?
C17 N1 Cu1 131.4(3) . . ?
C17 N1 C20 105.1(3) . . ?
C20 N1 Cu1 122.4(2) . . ?
C28 N2 Cu1 133.9(3) . . ?
C31 N2 Cu1 117.5(3) . . ?
C31 N2 C28 108.6(3) . . ?
C32 N3 Cu1 117.1(3) . . ?
C35 N3 Cu1 134.5(3) . . ?
C35 N3 C32 107.9(3) . . ?
C43 N4 Cu1 125.1(3) . . ?
C46 N4 Cu1 129.8(3) . . ?
C46 N4 C43 105.1(3) . . ?
C13 N5 H5 124.6 . . ?
C13 N5 C16 110.8(3) . . ?
C16 N5 H5 124.6 . . ?
C2 N6 C5 104.4(3) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C3 120.6(4) . . ?
N6 C2 O2 125.3(4) . . ?
N6 C2 C3 114.0(4) . . ?
C2 C3 H3 127.3 . . ?
C4 C3 C2 105.4(4) . . ?
C4 C3 H3 127.3 . . ?
C3 C4 H4 126.4 . . ?
C3 C4 C5 107.2(4) . . ?
C5 C4 H4 126.4 . . ?
N6 C5 C4 108.9(4) . . ?
C6 C5 N6 123.2(4) . . ?
C6 C5 C4 127.9(4) . . ?
C5 C6 C13 124.1(4) . . ?
C5 C6 C7 119.0(16) . . ?
C5 C6 C7A 118.1(13) . . ?
C13 C6 C7 116.8(16) . . ?
C13 C6 C7A 117.6(13) . . ?
N5 C13 C6 121.1(4) . . ?
N5 C13 C14 106.8(3) . . ?
C14 C13 C6 131.8(4) . . ?
C13 C14 H14 126.1 . . ?
C13 C14 C15 107.8(4) . . ?
C15 C14 H14 126.1 . . ?
C14 C15 H15 126.2 . . ?
C16 C15 C14 107.7(4) . . ?
C16 C15 H15 126.2 . . ?
N5 C16 C15 106.9(3) . . ?
N5 C16 C17 117.9(3) . . ?
C15 C16 C17 135.2(4) . . ?
N1 C17 C16 124.7(4) . . ?
N1 C17 C18 111.4(3) . . ?
C18 C17 C16 123.9(3) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 C17 107.1(4) . . ?
C19 C18 H18 126.5 . . ?
C18 C19 H19 126.6 . . ?
C18 C19 C20 106.9(4) . . ?
C20 C19 H19 126.6 . . ?
N1 C20 C19 109.5(3) . . ?
N1 C20 C21 125.6(4) . . ?
C19 C20 C21 124.0(4) . . ?
C20 C21 C22 115.8(4) . . ?
C28 C21 C20 124.7(4) . . ?
C28 C21 C22 119.3(3) . . ?
C23 C22 C21 122.7(4) . . ?
C27 C22 C21 122.0(4) . . ?
C27 C22 C23 115.2(4) . . ?
F15 C23 C22 119.3(4) . . ?
F15 C23 C24 118.2(4) . . ?
C24 C23 C22 122.5(4) . . ?
F14 C24 C23 120.2(4) . . ?
F14 C24 C25 120.1(4) . . ?
C25 C24 C23 119.8(4) . . ?
F13 C25 C24 120.0(5) . . ?
F13 C25 C26 120.7(5) . . ?
C26 C25 C24 119.4(5) . . ?
F12 C26 C25 120.4(5) . . ?
F12 C26 C27 119.7(5) . . ?
C25 C26 C27 120.0(5) . . ?
F11 C27 C22 119.4(4) . . ?
F11 C27 C26 117.6(4) . . ?
C26 C27 C22 123.0(4) . . ?
N2 C28 C21 119.0(3) . . ?
N2 C28 C29 107.9(4) . . ?
C21 C28 C29 132.8(4) . . ?
C28 C29 H29 126.3 . . ?
C30 C29 C28 107.5(4) . . ?
C30 C29 H29 126.3 . . ?
C29 C30 H30 126.6 . . ?
C29 C30 C31 106.7(4) . . ?
C31 C30 H30 126.6 . . ?
N2 C31 C30 109.2(4) . . ?
N2 C31 C32 113.2(3) . . ?
C30 C31 C32 137.6(4) . . ?
N3 C32 C31 112.2(4) . . ?
N3 C32 C33 109.4(3) . . ?
C33 C32 C31 138.4(4) . . ?
C32 C33 H33 126.7 . . ?
C34 C33 C32 106.6(3) . . ?
C34 C33 H33 126.7 . . ?
C33 C34 H34 126.4 . . ?
C33 C34 C35 107.2(4) . . ?
C35 C34 H34 126.4 . . ?
N3 C35 C34 108.9(3) . . ?
N3 C35 C36 119.4(4) . . ?
C34 C35 C36 131.4(4) . . ?
C35 C36 C37 118.0(4) . . ?
C43 C36 C35 124.3(4) . . ?
C43 C36 C37 117.6(4) . . ?
C38 C37 C36 122.5(4) . . ?
C38 C37 C42 115.2(4) . . ?
C42 C37 C36 122.4(4) . . ?
F6 C38 C37 119.3(4) . . ?
F6 C38 C39 117.8(4) . . ?
C39 C38 C37 122.9(4) . . ?
F7 C39 C38 120.1(5) . . ?
F7 C39 C40 120.2(4) . . ?
C40 C39 C38 119.7(4) . . ?
F8 C40 C39 120.2(5) . . ?
F8 C40 C41 120.3(5) . . ?
C41 C40 C39 119.6(4) . . ?
F9 C41 C40 119.9(4) . . ?
F9 C41 C42 120.0(5) . . ?
C40 C41 C42 120.1(5) . . ?
F10 C42 C37 119.4(4) . . ?
F10 C42 C41 118.0(4) . . ?
C41 C42 C37 122.5(4) . . ?
N4 C43 C44 108.6(4) . . ?
C36 C43 N4 126.8(4) . . ?
C36 C43 C44 124.6(4) . . ?
C43 C44 H44 126.2 . . ?
C45 C44 C43 107.6(4) . . ?
C45 C44 H44 126.2 . . ?
C44 C45 H45 126.9 . . ?
C44 C45 C46 106.2(4) . . ?
C46 C45 H45 126.9 . . ?
O1 C46 N4 119.6(3) . . ?
O1 C46 C45 127.8(4) . . ?
N4 C46 C45 112.5(4) . . ?
O1 C47 H47A 109.5 . . ?
O1 C47 H47B 109.5 . . ?
O1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C8 C7 C6 122.2(11) . . ?
C8 C7 C12 115.6(12) . . ?
C12 C7 C6 122.1(11) . . ?
F1 C8 C7 119.9(11) . . ?
F1 C8 C9 116.5(11) . . ?
C7 C8 C9 123.6(12) . . ?
F2 C9 C8 122.6(12) . . ?
F2 C9 C10 119.2(9) . . ?
C10 C9 C8 118.2(11) . . ?
F3 C10 C9 119.6(12) . . ?
F3 C10 C11 118.8(13) . . ?
C11 C10 C9 121.6(10) . . ?
F4 C11 C10 122.2(11) . . ?
F4 C11 C12 119.7(12) . . ?
C10 C11 C12 118.2(11) . . ?
F5 C12 C7 119.5(12) . . ?
F5 C12 C11 117.7(12) . . ?
C7 C12 C11 122.6(12) . . ?
C8A C7A C6 123.7(10) . . ?
C8A C7A C12A 115.7(10) . . ?
C12A C7A C6 120.1(10) . . ?
F1A C8A C7A 118.6(9) . . ?
F1A C8A C9A 118.1(10) . . ?
C7A C8A C9A 123.3(10) . . ?
F2A C9A C8A 121.1(11) . . ?
F2A C9A C10A 120.1(10) . . ?
C10A C9A C8A 118.7(10) . . ?
F3A C10A C9A 120.0(11) . . ?
F3A C10A C11A 118.6(11) . . ?
C9A C10A C11A 121.4(9) . . ?
F4A C11A C10A 120.9(9) . . ?
F4A C11A C12A 120.8(11) . . ?
C10A C11A C12A 118.2(10) . . ?
F5A C12A C7A 120.0(10) . . ?
F5A C12A C11A 117.4(11) . . ?
C11A C12A C7A 122.5(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C17 C16 -17.5(6) . . . . ?
Cu1 N1 C17 C18 164.6(3) . . . . ?
Cu1 N1 C20 C19 -166.2(3) . . . . ?
Cu1 N1 C20 C21 24.6(5) . . . . ?
Cu1 N2 C28 C21 -8.2(6) . . . . ?
Cu1 N2 C28 C29 177.8(3) . . . . ?
Cu1 N2 C31 C30 -179.1(2) . . . . ?
Cu1 N2 C31 C32 -1.0(4) . . . . ?
Cu1 N3 C32 C31 7.6(4) . . . . ?
Cu1 N3 C32 C33 -173.3(2) . . . . ?
Cu1 N3 C35 C34 170.9(3) . . . . ?
Cu1 N3 C35 C36 -14.9(6) . . . . ?
Cu1 N4 C43 C36 1.7(5) . . . . ?
Cu1 N4 C43 C44 179.3(2) . . . . ?
Cu1 N4 C46 O1 0.8(5) . . . . ?
Cu1 N4 C46 C45 -178.9(2) . . . . ?
F6 C38 C39 F7 0.6(7) . . . . ?
F6 C38 C39 C40 179.4(4) . . . . ?
F7 C39 C40 F8 -2.0(7) . . . . ?
F7 C39 C40 C41 178.2(4) . . . . ?
F8 C40 C41 F9 -1.0(7) . . . . ?
F8 C40 C41 C42 -179.3(4) . . . . ?
F9 C41 C42 F10 0.4(7) . . . . ?
F9 C41 C42 C37 -178.3(4) . . . . ?
F12 C26 C27 F11 -5.7(7) . . . . ?
F12 C26 C27 C22 176.8(4) . . . . ?
F13 C25 C26 F12 3.1(7) . . . . ?
F13 C25 C26 C27 -177.1(4) . . . . ?
F14 C24 C25 F13 -0.8(7) . . . . ?
F14 C24 C25 C26 178.6(4) . . . . ?
F15 C23 C24 F14 -0.2(6) . . . . ?
F15 C23 C24 C25 179.2(4) . . . . ?
O2 C2 C3 C4 178.9(5) . . . . ?
N1 C17 C18 C19 2.4(5) . . . . ?
N1 C20 C21 C22 172.8(4) . . . . ?
N1 C20 C21 C28 -1.2(7) . . . . ?
N2 C28 C29 C30 1.9(5) . . . . ?
N2 C31 C32 N3 -4.2(5) . . . . ?
N2 C31 C32 C33 177.1(4) . . . . ?
N3 C32 C33 C34 0.4(4) . . . . ?
N3 C35 C36 C37 -177.3(3) . . . . ?
N3 C35 C36 C43 -0.1(6) . . . . ?
N4 C43 C44 C45 -0.7(4) . . . . ?
N5 C13 C14 C15 1.4(5) . . . . ?
N5 C16 C17 N1 160.5(4) . . . . ?
N5 C16 C17 C18 -21.8(6) . . . . ?
N6 C2 C3 C4 -1.7(6) . . . . ?
N6 C5 C6 C13 2.1(7) . . . . ?
N6 C5 C6 C7 -173.1(8) . . . . ?
N6 C5 C6 C7A 176.9(7) . . . . ?
C1 O2 C2 N6 4.3(7) . . . . ?
C1 O2 C2 C3 -176.3(4) . . . . ?
C2 N6 C5 C4 0.2(5) . . . . ?
C2 N6 C5 C6 -178.9(4) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C3 C4 C5 N6 -1.3(5) . . . . ?
C3 C4 C5 C6 177.8(4) . . . . ?
C4 C5 C6 C13 -176.8(4) . . . . ?
C4 C5 C6 C7 7.9(10) . . . . ?
C4 C5 C6 C7A -2.1(9) . . . . ?
C5 N6 C2 O2 -179.8(5) . . . . ?
C5 N6 C2 C3 0.9(5) . . . . ?
C5 C6 C13 N5 -2.9(7) . . . . ?
C5 C6 C13 C14 170.1(4) . . . . ?
C5 C6 C7 C8 103(3) . . . . ?
C5 C6 C7 C12 -78(3) . . . . ?
C5 C6 C7A C8A 101(2) . . . . ?
C5 C6 C7A C12A -71(2) . . . . ?
C6 C13 C14 C15 -172.4(4) . . . . ?
C6 C7 C8 F1 4(4) . . . . ?
C6 C7 C8 C9 -175(2) . . . . ?
C6 C7 C12 F5 3(4) . . . . ?
C6 C7 C12 C11 177(2) . . . . ?
C6 C7A C8A F1A 7(3) . . . . ?
C6 C7A C8A C9A -172(2) . . . . ?
C6 C7A C12A F5A -8(3) . . . . ?
C6 C7A C12A C11A 176.8(19) . . . . ?
C13 N5 C16 C15 2.4(5) . . . . ?
C13 N5 C16 C17 -178.1(3) . . . . ?
C13 C6 C7 C8 -73(3) . . . . ?
C13 C6 C7 C12 106(3) . . . . ?
C13 C6 C7A C8A -84(3) . . . . ?
C13 C6 C7A C12A 104(2) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 N5 -1.4(5) . . . . ?
C14 C15 C16 C17 179.1(4) . . . . ?
C15 C16 C17 N1 -20.1(7) . . . . ?
C15 C16 C17 C18 157.6(5) . . . . ?
C16 N5 C13 C6 172.2(4) . . . . ?
C16 N5 C13 C14 -2.4(5) . . . . ?
C16 C17 C18 C19 -175.6(4) . . . . ?
C17 N1 C20 C19 3.2(4) . . . . ?
C17 N1 C20 C21 -166.0(4) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 N1 -1.8(5) . . . . ?
C18 C19 C20 C21 167.7(4) . . . . ?
C19 C20 C21 C22 5.1(6) . . . . ?
C19 C20 C21 C28 -168.9(4) . . . . ?
C20 N1 C17 C16 174.6(4) . . . . ?
C20 N1 C17 C18 -3.4(4) . . . . ?
C20 C21 C22 C23 70.2(5) . . . . ?
C20 C21 C22 C27 -106.4(5) . . . . ?
C20 C21 C28 N2 -8.4(6) . . . . ?
C20 C21 C28 C29 163.9(4) . . . . ?
C21 C22 C23 F15 4.4(6) . . . . ?
C21 C22 C23 C24 -173.8(4) . . . . ?
C21 C22 C27 F11 -0.9(6) . . . . ?
C21 C22 C27 C26 176.6(4) . . . . ?
C21 C28 C29 C30 -171.0(4) . . . . ?
C22 C21 C28 N2 177.8(3) . . . . ?
C22 C21 C28 C29 -9.9(7) . . . . ?
C22 C23 C24 F14 178.0(4) . . . . ?
C22 C23 C24 C25 -2.5(7) . . . . ?
C23 C22 C27 F11 -177.8(4) . . . . ?
C23 C22 C27 C26 -0.3(7) . . . . ?
C23 C24 C25 F13 179.7(4) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 F12 -176.2(4) . . . . ?
C24 C25 C26 C27 3.5(8) . . . . ?
C25 C26 C27 F11 174.6(4) . . . . ?
C25 C26 C27 C22 -2.9(8) . . . . ?
C27 C22 C23 F15 -178.7(4) . . . . ?
C27 C22 C23 C24 3.0(6) . . . . ?
C28 N2 C31 C30 0.0(4) . . . . ?
C28 N2 C31 C32 178.1(3) . . . . ?
C28 C21 C22 C23 -115.5(5) . . . . ?
C28 C21 C22 C27 67.9(5) . . . . ?
C28 C29 C30 C31 -1.9(5) . . . . ?
C29 C30 C31 N2 1.2(5) . . . . ?
C29 C30 C31 C32 -176.2(4) . . . . ?
C30 C31 C32 N3 173.2(4) . . . . ?
C30 C31 C32 C33 -5.5(8) . . . . ?
C31 N2 C28 C21 172.9(4) . . . . ?
C31 N2 C28 C29 -1.2(4) . . . . ?
C31 C32 C33 C34 179.2(4) . . . . ?
C32 N3 C35 C34 -1.7(4) . . . . ?
C32 N3 C35 C36 172.6(3) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C33 C34 C35 N3 1.9(4) . . . . ?
C33 C34 C35 C36 -171.4(4) . . . . ?
C34 C35 C36 C37 -4.6(6) . . . . ?
C34 C35 C36 C43 172.6(4) . . . . ?
C35 N3 C32 C31 -178.3(3) . . . . ?
C35 N3 C32 C33 0.8(4) . . . . ?
C35 C36 C37 C38 -112.8(5) . . . . ?
C35 C36 C37 C42 67.1(5) . . . . ?
C35 C36 C43 N4 5.9(6) . . . . ?
C35 C36 C43 C44 -171.4(4) . . . . ?
C36 C37 C38 F6 0.9(6) . . . . ?
C36 C37 C38 C39 -180.0(4) . . . . ?
C36 C37 C42 F10 1.1(6) . . . . ?
C36 C37 C42 C41 179.8(4) . . . . ?
C36 C43 C44 C45 177.0(4) . . . . ?
C37 C36 C43 N4 -176.9(3) . . . . ?
C37 C36 C43 C44 5.9(6) . . . . ?
C37 C38 C39 F7 -178.5(4) . . . . ?
C37 C38 C39 C40 0.2(7) . . . . ?
C38 C37 C42 F10 -179.0(4) . . . . ?
C38 C37 C42 C41 -0.3(7) . . . . ?
C38 C39 C40 F8 179.2(4) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 F9 178.7(4) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C40 C41 C42 F10 178.7(4) . . . . ?
C40 C41 C42 C37 0.0(7) . . . . ?
C42 C37 C38 F6 -179.0(4) . . . . ?
C42 C37 C38 C39 0.1(7) . . . . ?
C43 N4 C46 O1 179.7(3) . . . . ?
C43 N4 C46 C45 -0.1(4) . . . . ?
C43 C36 C37 C38 69.8(5) . . . . ?
C43 C36 C37 C42 -110.3(5) . . . . ?
C43 C44 C45 C46 0.6(4) . . . . ?
C44 C45 C46 O1 180.0(4) . . . . ?
C44 C45 C46 N4 -0.3(4) . . . . ?
C46 N4 C43 C36 -177.2(4) . . . . ?
C46 N4 C43 C44 0.4(4) . . . . ?
C47 O1 C46 N4 167.4(3) . . . . ?
C47 O1 C46 C45 -12.9(5) . . . . ?
F1 C8 C9 F2 -3(2) . . . . ?
F1 C8 C9 C10 176.3(15) . . . . ?
F2 C9 C10 F3 0.0(19) . . . . ?
F2 C9 C10 C11 -179.1(14) . . . . ?
F3 C10 C11 F4 1(2) . . . . ?
F3 C10 C11 C12 -179.2(15) . . . . ?
F4 C11 C12 F5 -5(3) . . . . ?
F4 C11 C12 C7 -179(2) . . . . ?
C7 C6 C13 N5 172.5(8) . . . . ?
C7 C6 C13 C14 -14.5(10) . . . . ?
C7 C8 C9 F2 176(2) . . . . ?
C7 C8 C9 C10 -4(3) . . . . ?
C8 C7 C12 F5 -178(2) . . . . ?
C8 C7 C12 C11 -4(4) . . . . ?
C8 C9 C10 F3 -179.6(14) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C9 C10 C11 F4 -179.8(14) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 F5 175.6(17) . . . . ?
C10 C11 C12 C7 2(3) . . . . ?
C12 C7 C8 F1 -175(2) . . . . ?
C12 C7 C8 C9 5(4) . . . . ?
F1A C8A C9A F2A 0(2) . . . . ?
F1A C8A C9A C10A 177.8(13) . . . . ?
F2A C9A C10A F3A -2.0(17) . . . . ?
F2A C9A C10A C11A 179.2(12) . . . . ?
F3A C10A C11A F4A 0.0(18) . . . . ?
F3A C10A C11A C12A -176.3(13) . . . . ?
F4A C11A C12A F5A 3(2) . . . . ?
F4A C11A C12A C7A 178.2(18) . . . . ?
C7A C6 C13 N5 -177.7(7) . . . . ?
C7A C6 C13 C14 -4.7(9) . . . . ?
C7A C8A C9A F2A 179.5(18) . . . . ?
C7A C8A C9A C10A -3(2) . . . . ?
C8A C7A C12A F5A 179(2) . . . . ?
C8A C7A C12A C11A 4(3) . . . . ?
C8A C9A C10A F3A -179.7(12) . . . . ?
C8A C9A C10A C11A 1.5(19) . . . . ?
C9A C10A C11A F4A 178.8(12) . . . . ?
C9A C10A C11A C12A 2.5(19) . . . . ?
C10A C11A C12A F5A 179.3(15) . . . . ?
C10A C11A C12A C7A -6(3) . . . . ?
C12A C7A C8A F1A 179.3(19) . . . . ?
C12A C7A C8A C9A 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_230506lu_lgpz276781_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2365126'
loop_
_audit_author_name
_audit_author_address
'Songlin Xue'
;Jiangsu University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_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         'C45 H12 Cl2 Cu2 F15 N6, C H2 Cl2'
_chemical_formula_sum            'C46 H14 Cl4 Cu2 F15 N6'
_chemical_formula_weight         1204.51
_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 0.0148 0.0070 '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'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9170 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8187(4)
_cell_length_b                   33.2549(14)
_cell_length_c                   16.0729(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.606(2)
_cell_angle_gamma                90
_cell_volume                     4691.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7779
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      52.40
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.861
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.7998.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.041
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      193.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5458
_reflns_number_total             8601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+2.4531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cu1(0.82) Cu2(0.86) Cu3(0.32)
3.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14), C24(H24), C25(H25), C28(H28), C29(H29),
 C39(H39), C40(H40), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.09078(10) 0.30043(3) 0.47729(5) 0.0307(2) Uani 0.82 1 d . . P . .
Cu2 Cu 1.02092(9) 0.35629(3) 0.38753(5) 0.0293(2) Uani 0.86 1 d . . P . .
Cu3 Cu 0.8622(2) 0.33851(7) 0.49606(12) 0.0286(5) Uani 0.32 1 d . . P . .
Cl0A Cl 0.86098(18) 0.30170(5) 0.38852(9) 0.0579(4) Uani 1 1 d . . . . .
Cl1A Cl 1.08220(18) 0.36443(4) 0.53287(8) 0.0523(4) Uani 1 1 d . . . . .
F1 F 0.3577(3) 0.30429(9) 0.65015(19) 0.0488(8) Uani 1 1 d . . . . .
F2 F 0.1382(4) 0.32524(11) 0.7461(2) 0.0588(9) Uani 1 1 d . . . . .
F3 F 0.1215(4) 0.40200(11) 0.80214(19) 0.0577(9) Uani 1 1 d . . . . .
F4 F 0.3323(4) 0.45656(10) 0.7665(2) 0.0616(10) Uani 1 1 d . . . . .
F5 F 0.5559(4) 0.43577(9) 0.67380(19) 0.0510(8) Uani 1 1 d . . . . .
F6 F 1.2316(4) 0.14829(11) 0.4358(2) 0.0652(10) Uani 1 1 d . . . . .
F7 F 1.4022(4) 0.08136(10) 0.4604(2) 0.0674(10) Uani 1 1 d . . . . .
F8 F 1.6495(4) 0.08146(10) 0.5737(2) 0.0678(10) Uani 1 1 d . . . . .
F9 F 1.7352(4) 0.14986(12) 0.6585(2) 0.0656(10) Uani 1 1 d . . . . .
F10 F 1.5670(4) 0.21697(10) 0.6322(2) 0.0572(9) Uani 1 1 d . . . . .
F11 F 1.3138(4) 0.48294(10) 0.25384(19) 0.0591(9) Uani 1 1 d . . . . .
F12 F 1.3892(5) 0.52401(11) 0.1202(2) 0.0768(12) Uani 1 1 d . . . . .
F13 F 1.2515(5) 0.50662(11) -0.0350(2) 0.0744(11) Uani 1 1 d . . . . .
F14 F 1.0447(4) 0.44710(11) -0.05483(18) 0.0635(10) Uani 1 1 d . . . . .
F15 F 0.9737(4) 0.40418(10) 0.07756(18) 0.0522(9) Uani 1 1 d . . . . .
N1 N 1.1972(5) 0.35815(12) 0.3244(2) 0.0331(10) Uani 1 1 d . . . . .
N2 N 0.9092(5) 0.40281(12) 0.3417(2) 0.0310(9) Uani 1 1 d . . . . .
N3 N 0.7133(4) 0.38154(12) 0.4817(2) 0.0317(10) Uani 1 1 d . . . . .
N4 N 0.7965(4) 0.30841(13) 0.5916(2) 0.0348(10) Uani 1 1 d . . . . .
N5 N 1.0770(5) 0.25823(12) 0.5597(2) 0.0339(10) Uani 1 1 d . . . . .
N6 N 1.2752(5) 0.28333(13) 0.4306(2) 0.0341(10) Uani 1 1 d . . . . .
C1 C 0.3563(6) 0.34195(16) 0.6787(3) 0.0363(12) Uani 1 1 d . . . . .
C2 C 0.2438(6) 0.35233(17) 0.7286(3) 0.0377(13) Uani 1 1 d . . . . .
C3 C 0.2362(6) 0.39132(18) 0.7567(3) 0.0398(13) Uani 1 1 d . . . . .
C4 C 0.3391(6) 0.41899(16) 0.7381(3) 0.0394(13) Uani 1 1 d . . . . .
C5 C 0.4531(6) 0.40790(16) 0.6898(3) 0.0354(12) Uani 1 1 d . . . . .
C6 C 0.4653(5) 0.36930(15) 0.6585(3) 0.0300(11) Uani 1 1 d . . . . .
C7 C 0.5872(5) 0.35786(15) 0.6052(3) 0.0297(11) Uani 1 1 d . . . . .
C8 C 0.5921(6) 0.38042(16) 0.5305(3) 0.0339(12) Uani 1 1 d . . . . .
C9 C 0.4759(6) 0.40595(18) 0.4925(3) 0.0434(14) Uani 1 1 d . . . . .
H9 H 0.378777 0.410594 0.511589 0.052 Uiso 1 1 calc R . . . .
C10 C 0.5299(6) 0.42264(18) 0.4230(3) 0.0423(14) Uani 1 1 d . . . . .
H10 H 0.476715 0.441055 0.385552 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6773(6) 0.40780(15) 0.4170(3) 0.0326(12) Uani 1 1 d . . . . .
C12 C 0.7724(5) 0.41861(15) 0.3535(3) 0.0304(11) Uani 1 1 d . . . . .
C13 C 0.7338(6) 0.45004(16) 0.2932(3) 0.0389(13) Uani 1 1 d . . . . .
H13 H 0.643311 0.465697 0.288847 0.047 Uiso 1 1 calc R . . . .
C14 C 0.8464(6) 0.45324(17) 0.2449(3) 0.0399(13) Uani 1 1 d . . . . .
H14 H 0.850659 0.471500 0.199788 0.048 Uiso 1 1 calc R . . . .
C15 C 0.9623(6) 0.42400(15) 0.2730(3) 0.0355(12) Uani 1 1 d . . . . .
C16 C 1.1001(6) 0.41755(15) 0.2434(3) 0.0318(11) Uani 1 1 d . . . . .
C17 C 1.1364(6) 0.44343(15) 0.1709(3) 0.0349(12) Uani 1 1 d . . . . .
C18 C 1.0713(6) 0.43440(16) 0.0902(3) 0.0383(13) Uani 1 1 d . . . . .
C19 C 1.1089(7) 0.45619(18) 0.0216(3) 0.0456(15) Uani 1 1 d . . . . .
C20 C 1.2148(7) 0.48650(18) 0.0324(3) 0.0510(16) Uani 1 1 d . . . . .
C21 C 1.2844(7) 0.49529(17) 0.1104(4) 0.0480(15) Uani 1 1 d . . . . .
C22 C 1.2414(6) 0.47381(16) 0.1788(3) 0.0403(13) Uani 1 1 d . . . . .
C23 C 1.2137(6) 0.38885(15) 0.2686(3) 0.0311(11) Uani 1 1 d . . . . .
C24 C 1.3592(6) 0.38574(15) 0.2388(3) 0.0341(12) Uani 1 1 d . . . . .
H24 H 1.400251 0.403180 0.199922 0.041 Uiso 1 1 calc R . . . .
C25 C 1.4292(6) 0.35302(16) 0.2764(3) 0.0366(12) Uani 1 1 d . . . . .
H25 H 1.528660 0.343512 0.269248 0.044 Uiso 1 1 calc R . . . .
C26 C 1.3268(6) 0.33612(16) 0.3276(3) 0.0340(12) Uani 1 1 d . . . . .
C27 C 1.3556(6) 0.29893(16) 0.3725(3) 0.0369(12) Uani 1 1 d . . . . .
C28 C 1.4782(7) 0.27244(19) 0.3570(4) 0.0593(18) Uani 1 1 d . . . . .
H28 H 1.551675 0.276714 0.318454 0.071 Uiso 1 1 calc R . . . .
C29 C 1.4693(7) 0.2405(2) 0.4071(4) 0.0584(17) Uani 1 1 d . . . . .
H29 H 1.534909 0.217798 0.409946 0.070 Uiso 1 1 calc R . . . .
C30 C 1.3433(6) 0.24662(16) 0.4559(3) 0.0384(12) Uani 1 1 d . . . . .
C31 C 1.3003(6) 0.22181(15) 0.5170(3) 0.0330(12) Uani 1 1 d . . . . .
C32 C 1.3945(5) 0.18532(16) 0.5332(3) 0.0333(12) Uani 1 1 d . . . . .
C33 C 1.5232(6) 0.18359(16) 0.5890(3) 0.0396(13) Uani 1 1 d . . . . .
C34 C 1.6106(6) 0.14938(18) 0.6028(3) 0.0404(13) Uani 1 1 d . . . . .
C35 C 1.5686(6) 0.11497(16) 0.5597(3) 0.0418(13) Uani 1 1 d . . . . .
C36 C 1.4415(7) 0.11501(17) 0.5040(4) 0.0431(13) Uani 1 1 d . . . . .
C37 C 1.3568(6) 0.14935(17) 0.4922(3) 0.0409(13) Uani 1 1 d . . . . .
C38 C 1.1803(6) 0.22693(16) 0.5681(3) 0.0363(12) Uani 1 1 d . . . . .
C39 C 1.1483(6) 0.20226(17) 0.6359(3) 0.0450(14) Uani 1 1 d . . . . .
H39 H 1.200263 0.178238 0.653363 0.054 Uiso 1 1 calc R . . . .
C40 C 1.0285(6) 0.21923(17) 0.6719(3) 0.0436(14) Uani 1 1 d . . . . .
H40 H 0.984297 0.209704 0.719763 0.052 Uiso 1 1 calc R . . . .
C41 C 0.9841(6) 0.25362(16) 0.6239(3) 0.0364(12) Uani 1 1 d . . . . .
C42 C 0.8649(5) 0.27948(15) 0.6417(3) 0.0313(11) Uani 1 1 d . . . . .
C43 C 0.7963(6) 0.27846(16) 0.7191(3) 0.0376(13) Uani 1 1 d . . . . .
H43 H 0.822092 0.260763 0.764654 0.045 Uiso 1 1 calc R . . . .
C44 C 0.6871(6) 0.30761(16) 0.7149(3) 0.0397(13) Uani 1 1 d . . . . .
H44 H 0.623615 0.313935 0.757526 0.048 Uiso 1 1 calc R . . . .
C45 C 0.6845(6) 0.32720(16) 0.6348(3) 0.0333(12) Uani 1 1 d . . . . .
Cl1 Cl 0.7168(2) 0.11518(6) 0.36754(11) 0.0786(6) Uani 1 1 d . . . . .
Cl2 Cl 0.8416(2) 0.18781(6) 0.44728(12) 0.0788(6) Uani 1 1 d . . . . .
C46 C 0.8791(7) 0.14482(19) 0.3916(4) 0.0560(16) Uani 1 1 d . . . . .
H46A H 0.957532 0.128669 0.424790 0.067 Uiso 1 1 calc R . . . .
H46B H 0.920926 0.152748 0.338991 0.067 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 Cu2 2.3953(11) . ?
Cu1 Cu3 2.424(2) . ?
Cu1 Cl0A 2.3621(17) . ?
Cu1 Cl1A 2.3123(17) . ?
Cu1 N5 1.942(4) . ?
Cu1 N6 1.942(4) . ?
Cu2 Cu3 2.414(2) . ?
Cu2 Cl0A 2.3000(17) . ?
Cu2 Cl1A 2.3614(15) . ?
Cu2 N1 1.939(4) . ?
Cu2 N2 1.941(4) . ?
Cu3 Cl0A 2.117(3) . ?
Cu3 Cl1A 2.153(3) . ?
Cu3 N3 1.940(4) . ?
Cu3 N4 1.967(4) . ?
F1 C1 1.334(6) . ?
F2 C2 1.345(6) . ?
F3 C3 1.352(6) . ?
F4 C4 1.333(6) . ?
F5 C5 1.339(6) . ?
F6 C37 1.359(6) . ?
F7 C36 1.349(6) . ?
F8 C35 1.330(6) . ?
F9 C34 1.348(6) . ?
F10 C33 1.346(6) . ?
F11 C22 1.343(6) . ?
F12 C21 1.327(6) . ?
F13 C20 1.339(6) . ?
F14 C19 1.335(6) . ?
F15 C18 1.326(6) . ?
N1 C23 1.375(6) . ?
N1 C26 1.354(6) . ?
N2 C12 1.346(6) . ?
N2 C15 1.426(6) . ?
N3 C8 1.386(6) . ?
N3 C11 1.372(6) . ?
N4 C42 1.357(6) . ?
N4 C45 1.408(6) . ?
N5 C38 1.381(6) . ?
N5 C41 1.387(6) . ?
N6 C27 1.332(6) . ?
N6 C30 1.403(6) . ?
C1 C2 1.380(7) . ?
C1 C6 1.385(7) . ?
C2 C3 1.377(8) . ?
C3 C4 1.346(8) . ?
C4 C5 1.379(7) . ?
C5 C6 1.387(7) . ?
C6 C7 1.488(6) . ?
C7 C8 1.420(7) . ?
C7 C45 1.387(7) . ?
C8 C9 1.422(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(7) . ?
C11 C12 1.429(7) . ?
C12 C13 1.443(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.322(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.450(7) . ?
C15 C16 1.365(7) . ?
C16 C17 1.508(6) . ?
C16 C23 1.415(7) . ?
C17 C18 1.398(7) . ?
C17 C22 1.368(7) . ?
C18 C19 1.388(7) . ?
C19 C20 1.373(8) . ?
C20 C21 1.373(8) . ?
C21 C22 1.394(7) . ?
C23 C24 1.416(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(7) . ?
C26 C27 1.442(7) . ?
C27 C28 1.435(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.340(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.435(7) . ?
C30 C31 1.365(7) . ?
C31 C32 1.479(7) . ?
C31 C38 1.412(7) . ?
C32 C33 1.377(7) . ?
C32 C37 1.390(7) . ?
C33 C34 1.380(7) . ?
C34 C35 1.370(8) . ?
C35 C36 1.365(8) . ?
C36 C37 1.367(8) . ?
C38 C39 1.413(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.413(7) . ?
C41 C42 1.409(7) . ?
C42 C43 1.435(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.363(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.441(7) . ?
Cl1 C46 1.750(6) . ?
Cl2 C46 1.736(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
Cu2 Cu1 Cu3 60.12(6) . . ?
Cl0A Cu1 Cu2 57.82(5) . . ?
Cl0A Cu1 Cu3 52.49(7) . . ?
Cl1A Cu1 Cu2 60.18(4) . . ?
Cl1A Cu1 Cu3 54.00(7) . . ?
Cl1A Cu1 Cl0A 99.12(6) . . ?
N5 Cu1 Cu2 160.36(13) . . ?
N5 Cu1 Cu3 100.63(13) . . ?
N5 Cu1 Cl0A 108.53(13) . . ?
N5 Cu1 Cl1A 113.26(13) . . ?
N5 Cu1 N6 99.37(17) . . ?
N6 Cu1 Cu2 99.79(12) . . ?
N6 Cu1 Cu3 159.90(13) . . ?
N6 Cu1 Cl0A 118.23(13) . . ?
N6 Cu1 Cl1A 118.63(14) . . ?
Cu1 Cu2 Cu3 60.54(6) . . ?
Cl0A Cu2 Cu1 60.37(5) . . ?
Cl0A Cu2 Cu3 53.31(7) . . ?
Cl0A Cu2 Cl1A 99.49(6) . . ?
Cl1A Cu2 Cu1 58.16(4) . . ?
Cl1A Cu2 Cu3 53.57(7) . . ?
N1 Cu2 Cu1 99.67(12) . . ?
N1 Cu2 Cu3 159.59(13) . . ?
N1 Cu2 Cl0A 123.54(13) . . ?
N1 Cu2 Cl1A 113.36(13) . . ?
N1 Cu2 N2 100.31(16) . . ?
N2 Cu2 Cu1 159.74(12) . . ?
N2 Cu2 Cu3 99.26(13) . . ?
N2 Cu2 Cl0A 110.05(13) . . ?
N2 Cu2 Cl1A 110.06(12) . . ?
Cu2 Cu3 Cu1 59.34(5) . . ?
Cl0A Cu3 Cu1 62.24(7) . . ?
Cl0A Cu3 Cu2 60.58(7) . . ?
Cl0A Cu3 Cl1A 112.85(11) . . ?
Cl1A Cu3 Cu1 60.34(7) . . ?
Cl1A Cu3 Cu2 61.96(7) . . ?
N3 Cu3 Cu1 158.68(16) . . ?
N3 Cu3 Cu2 99.60(14) . . ?
N3 Cu3 Cl0A 112.32(15) . . ?
N3 Cu3 Cl1A 108.59(17) . . ?
N3 Cu3 N4 102.75(19) . . ?
N4 Cu3 Cu1 98.24(15) . . ?
N4 Cu3 Cu2 157.58(16) . . ?
N4 Cu3 Cl0A 111.39(17) . . ?
N4 Cu3 Cl1A 108.39(15) . . ?
Cu2 Cl0A Cu1 61.82(5) . . ?
Cu3 Cl0A Cu1 65.27(7) . . ?
Cu3 Cl0A Cu2 66.11(7) . . ?
Cu1 Cl1A Cu2 61.65(4) . . ?
Cu3 Cl1A Cu1 65.66(7) . . ?
Cu3 Cl1A Cu2 64.48(7) . . ?
C23 N1 Cu2 120.4(3) . . ?
C26 N1 Cu2 132.8(3) . . ?
C26 N1 C23 106.5(4) . . ?
C12 N2 Cu2 133.4(3) . . ?
C12 N2 C15 106.4(4) . . ?
C15 N2 Cu2 119.7(3) . . ?
C8 N3 Cu3 117.6(3) . . ?
C11 N3 Cu3 131.6(3) . . ?
C11 N3 C8 108.2(4) . . ?
C42 N4 Cu3 132.5(3) . . ?
C42 N4 C45 108.3(4) . . ?
C45 N4 Cu3 115.7(3) . . ?
C38 N5 Cu1 121.8(3) . . ?
C38 N5 C41 106.0(4) . . ?
C41 N5 Cu1 131.9(3) . . ?
C27 N6 Cu1 132.9(4) . . ?
C27 N6 C30 107.5(4) . . ?
C30 N6 Cu1 119.6(3) . . ?
F1 C1 C2 117.8(5) . . ?
F1 C1 C6 120.4(5) . . ?
C2 C1 C6 121.8(5) . . ?
F2 C2 C1 120.4(5) . . ?
F2 C2 C3 120.3(5) . . ?
C3 C2 C1 119.1(5) . . ?
F3 C3 C2 119.2(5) . . ?
C4 C3 F3 119.8(5) . . ?
C4 C3 C2 121.0(5) . . ?
F4 C4 C3 120.7(5) . . ?
F4 C4 C5 120.2(5) . . ?
C3 C4 C5 119.1(5) . . ?
F5 C5 C4 117.9(5) . . ?
F5 C5 C6 119.5(4) . . ?
C4 C5 C6 122.6(5) . . ?
C1 C6 C5 116.3(5) . . ?
C1 C6 C7 121.6(5) . . ?
C5 C6 C7 122.1(4) . . ?
C8 C7 C6 115.8(4) . . ?
C45 C7 C6 116.6(4) . . ?
C45 C7 C8 127.5(5) . . ?
N3 C8 C7 125.6(4) . . ?
N3 C8 C9 107.7(4) . . ?
C7 C8 C9 126.7(5) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 C8 107.3(5) . . ?
C10 C9 H9 126.3 . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.2(5) . . ?
C11 C10 H10 125.9 . . ?
N3 C11 C10 108.6(4) . . ?
N3 C11 C12 126.4(4) . . ?
C10 C11 C12 125.0(4) . . ?
N2 C12 C11 126.8(4) . . ?
N2 C12 C13 110.1(4) . . ?
C11 C12 C13 123.1(4) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 C12 108.1(5) . . ?
C14 C13 H13 125.9 . . ?
C13 C14 H14 126.0 . . ?
C13 C14 C15 108.1(4) . . ?
C15 C14 H14 126.0 . . ?
N2 C15 C14 107.3(4) . . ?
C16 C15 N2 124.3(5) . . ?
C16 C15 C14 128.4(5) . . ?
C15 C16 C17 116.3(4) . . ?
C15 C16 C23 129.5(4) . . ?
C23 C16 C17 114.1(4) . . ?
C18 C17 C16 119.7(5) . . ?
C22 C17 C16 122.9(4) . . ?
C22 C17 C18 117.2(4) . . ?
F15 C18 C17 120.5(4) . . ?
F15 C18 C19 118.4(5) . . ?
C19 C18 C17 121.1(5) . . ?
F14 C19 C18 120.0(5) . . ?
F14 C19 C20 120.3(5) . . ?
C20 C19 C18 119.6(5) . . ?
F13 C20 C19 118.6(5) . . ?
F13 C20 C21 120.7(6) . . ?
C21 C20 C19 120.7(5) . . ?
F12 C21 C20 120.4(5) . . ?
F12 C21 C22 121.0(5) . . ?
C20 C21 C22 118.6(5) . . ?
F11 C22 C17 120.5(4) . . ?
F11 C22 C21 116.8(5) . . ?
C17 C22 C21 122.6(5) . . ?
N1 C23 C16 124.8(5) . . ?
N1 C23 C24 108.9(4) . . ?
C16 C23 C24 126.3(4) . . ?
C23 C24 H24 126.5 . . ?
C25 C24 C23 107.1(4) . . ?
C25 C24 H24 126.5 . . ?
C24 C25 H25 126.5 . . ?
C24 C25 C26 107.0(5) . . ?
C26 C25 H25 126.5 . . ?
N1 C26 C25 110.6(4) . . ?
N1 C26 C27 126.2(4) . . ?
C25 C26 C27 123.2(5) . . ?
N6 C27 C26 127.2(5) . . ?
N6 C27 C28 110.1(5) . . ?
C28 C27 C26 122.6(5) . . ?
C27 C28 H28 126.5 . . ?
C29 C28 C27 107.0(5) . . ?
C29 C28 H28 126.5 . . ?
C28 C29 H29 126.0 . . ?
C28 C29 C30 108.1(5) . . ?
C30 C29 H29 126.0 . . ?
N6 C30 C29 107.3(4) . . ?
C31 C30 N6 126.4(5) . . ?
C31 C30 C29 126.3(5) . . ?
C30 C31 C32 115.6(4) . . ?
C30 C31 C38 128.5(5) . . ?
C38 C31 C32 115.9(4) . . ?
C33 C32 C31 124.2(5) . . ?
C33 C32 C37 114.6(5) . . ?
C37 C32 C31 121.2(4) . . ?
F10 C33 C32 118.6(5) . . ?
F10 C33 C34 118.0(5) . . ?
C32 C33 C34 123.4(5) . . ?
F9 C34 C33 120.2(5) . . ?
F9 C34 C35 120.5(5) . . ?
C35 C34 C33 119.2(5) . . ?
F8 C35 C34 120.0(5) . . ?
F8 C35 C36 120.3(5) . . ?
C36 C35 C34 119.6(5) . . ?
F7 C36 C35 119.6(5) . . ?
F7 C36 C37 120.8(5) . . ?
C35 C36 C37 119.7(5) . . ?
F6 C37 C32 118.6(5) . . ?
F6 C37 C36 117.9(5) . . ?
C36 C37 C32 123.4(5) . . ?
N5 C38 C31 123.9(4) . . ?
N5 C38 C39 109.5(4) . . ?
C31 C38 C39 126.6(5) . . ?
C38 C39 H39 126.1 . . ?
C40 C39 C38 107.8(5) . . ?
C40 C39 H39 126.1 . . ?
C39 C40 H40 126.7 . . ?
C39 C40 C41 106.6(4) . . ?
C41 C40 H40 126.7 . . ?
N5 C41 C40 110.1(4) . . ?
N5 C41 C42 126.2(5) . . ?
C42 C41 C40 123.8(5) . . ?
N4 C42 C41 127.6(4) . . ?
N4 C42 C43 109.3(4) . . ?
C41 C42 C43 123.2(5) . . ?
C42 C43 H43 126.4 . . ?
C44 C43 C42 107.2(4) . . ?
C44 C43 H43 126.4 . . ?
C43 C44 H44 125.8 . . ?
C43 C44 C45 108.4(5) . . ?
C45 C44 H44 125.8 . . ?
N4 C45 C44 106.8(4) . . ?
C7 C45 N4 126.7(4) . . ?
C7 C45 C44 126.5(5) . . ?
Cl1 C46 H46A 109.1 . . ?
Cl1 C46 H46B 109.1 . . ?
Cl2 C46 Cl1 112.6(3) . . ?
Cl2 C46 H46A 109.1 . . ?
Cl2 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N5 C38 C31 -2.2(7) . . . . ?
Cu1 N5 C38 C39 176.4(4) . . . . ?
Cu1 N5 C41 C40 -174.4(4) . . . . ?
Cu1 N5 C41 C42 4.0(8) . . . . ?
Cu1 N6 C27 C26 2.3(8) . . . . ?
Cu1 N6 C27 C28 -175.9(4) . . . . ?
Cu1 N6 C30 C29 175.8(4) . . . . ?
Cu1 N6 C30 C31 -5.7(7) . . . . ?
Cu2 N1 C23 C16 -9.3(6) . . . . ?
Cu2 N1 C23 C24 173.1(3) . . . . ?
Cu2 N1 C26 C25 -171.6(4) . . . . ?
Cu2 N1 C26 C27 12.1(8) . . . . ?
Cu2 N2 C12 C11 11.0(8) . . . . ?
Cu2 N2 C12 C13 -170.8(4) . . . . ?
Cu2 N2 C15 C14 172.1(3) . . . . ?
Cu2 N2 C15 C16 -9.7(6) . . . . ?
Cu3 N3 C8 C7 18.7(7) . . . . ?
Cu3 N3 C8 C9 -161.7(4) . . . . ?
Cu3 N3 C11 C10 158.7(4) . . . . ?
Cu3 N3 C11 C12 -21.3(8) . . . . ?
Cu3 N4 C42 C41 -21.9(8) . . . . ?
Cu3 N4 C42 C43 158.3(4) . . . . ?
Cu3 N4 C45 C7 19.4(7) . . . . ?
Cu3 N4 C45 C44 -162.3(3) . . . . ?
F1 C1 C2 F2 -1.2(7) . . . . ?
F1 C1 C2 C3 -177.8(4) . . . . ?
F1 C1 C6 C5 178.9(4) . . . . ?
F1 C1 C6 C7 -0.2(7) . . . . ?
F2 C2 C3 F3 0.1(7) . . . . ?
F2 C2 C3 C4 -178.5(5) . . . . ?
F3 C3 C4 F4 2.3(8) . . . . ?
F3 C3 C4 C5 -178.3(4) . . . . ?
F4 C4 C5 F5 0.9(7) . . . . ?
F4 C4 C5 C6 -179.8(4) . . . . ?
F5 C5 C6 C1 179.1(4) . . . . ?
F5 C5 C6 C7 -1.8(7) . . . . ?
F7 C36 C37 F6 0.6(8) . . . . ?
F7 C36 C37 C32 -177.7(5) . . . . ?
F8 C35 C36 F7 -3.1(8) . . . . ?
F8 C35 C36 C37 178.0(5) . . . . ?
F9 C34 C35 F8 1.2(8) . . . . ?
F9 C34 C35 C36 179.6(5) . . . . ?
F10 C33 C34 F9 0.4(7) . . . . ?
F10 C33 C34 C35 180.0(5) . . . . ?
F12 C21 C22 F11 -1.7(9) . . . . ?
F12 C21 C22 C17 -178.5(5) . . . . ?
F13 C20 C21 F12 0.2(9) . . . . ?
F13 C20 C21 C22 179.4(6) . . . . ?
F14 C19 C20 F13 0.1(9) . . . . ?
F14 C19 C20 C21 -178.2(5) . . . . ?
F15 C18 C19 F14 1.5(8) . . . . ?
F15 C18 C19 C20 -177.1(5) . . . . ?
N1 C23 C24 C25 0.3(5) . . . . ?
N1 C26 C27 N6 -13.6(9) . . . . ?
N1 C26 C27 C28 164.3(5) . . . . ?
N2 C12 C13 C14 0.1(6) . . . . ?
N2 C15 C16 C17 -179.2(4) . . . . ?
N2 C15 C16 C23 3.4(8) . . . . ?
N3 C8 C9 C10 -1.4(6) . . . . ?
N3 C11 C12 N2 5.6(8) . . . . ?
N3 C11 C12 C13 -172.4(5) . . . . ?
N4 C42 C43 C44 -0.8(6) . . . . ?
N5 C38 C39 C40 -2.5(7) . . . . ?
N5 C41 C42 N4 15.0(9) . . . . ?
N5 C41 C42 C43 -165.3(5) . . . . ?
N6 C27 C28 C29 0.1(7) . . . . ?
N6 C30 C31 C32 -178.2(5) . . . . ?
N6 C30 C31 C38 0.0(9) . . . . ?
C1 C2 C3 F3 176.7(4) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C1 C6 C7 C8 121.1(5) . . . . ?
C1 C6 C7 C45 -60.3(6) . . . . ?
C2 C1 C6 C5 -1.4(7) . . . . ?
C2 C1 C6 C7 179.5(4) . . . . ?
C2 C3 C4 F4 -179.1(5) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 F5 -178.5(4) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C4 C5 C6 C7 178.9(5) . . . . ?
C5 C6 C7 C8 -58.0(6) . . . . ?
C5 C6 C7 C45 120.6(5) . . . . ?
C6 C1 C2 F2 179.1(4) . . . . ?
C6 C1 C2 C3 2.4(8) . . . . ?
C6 C7 C8 N3 164.5(5) . . . . ?
C6 C7 C8 C9 -15.1(8) . . . . ?
C6 C7 C45 N4 172.5(5) . . . . ?
C6 C7 C45 C44 -5.4(8) . . . . ?
C7 C8 C9 C10 178.2(5) . . . . ?
C8 N3 C11 C10 -1.8(6) . . . . ?
C8 N3 C11 C12 178.2(5) . . . . ?
C8 C7 C45 N4 -9.1(9) . . . . ?
C8 C7 C45 C44 173.0(5) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C10 C11 N3 0.9(6) . . . . ?
C9 C10 C11 C12 -179.0(5) . . . . ?
C10 C11 C12 N2 -174.5(5) . . . . ?
C10 C11 C12 C13 7.6(8) . . . . ?
C11 N3 C8 C7 -177.7(5) . . . . ?
C11 N3 C8 C9 2.0(6) . . . . ?
C11 C12 C13 C14 178.4(5) . . . . ?
C12 N2 C15 C14 -0.4(5) . . . . ?
C12 N2 C15 C16 177.9(5) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C14 C15 N2 0.4(6) . . . . ?
C13 C14 C15 C16 -177.7(5) . . . . ?
C14 C15 C16 C17 -1.4(8) . . . . ?
C14 C15 C16 C23 -178.8(5) . . . . ?
C15 N2 C12 C11 -178.0(5) . . . . ?
C15 N2 C12 C13 0.2(5) . . . . ?
C15 C16 C17 C18 -78.1(6) . . . . ?
C15 C16 C17 C22 107.7(6) . . . . ?
C15 C16 C23 N1 7.6(8) . . . . ?
C15 C16 C23 C24 -175.2(5) . . . . ?
C16 C17 C18 F15 2.5(8) . . . . ?
C16 C17 C18 C19 -176.4(5) . . . . ?
C16 C17 C22 F11 -2.6(8) . . . . ?
C16 C17 C22 C21 174.2(5) . . . . ?
C16 C23 C24 C25 -177.2(5) . . . . ?
C17 C16 C23 N1 -169.8(4) . . . . ?
C17 C16 C23 C24 7.3(7) . . . . ?
C17 C18 C19 F14 -179.7(5) . . . . ?
C17 C18 C19 C20 1.7(9) . . . . ?
C18 C17 C22 F11 -177.0(5) . . . . ?
C18 C17 C22 C21 -0.3(9) . . . . ?
C18 C19 C20 F13 178.7(5) . . . . ?
C18 C19 C20 C21 0.4(9) . . . . ?
C19 C20 C21 F12 178.4(6) . . . . ?
C19 C20 C21 C22 -2.3(9) . . . . ?
C20 C21 C22 F11 179.1(5) . . . . ?
C20 C21 C22 C17 2.3(9) . . . . ?
C22 C17 C18 F15 177.1(5) . . . . ?
C22 C17 C18 C19 -1.7(8) . . . . ?
C23 N1 C26 C25 1.9(5) . . . . ?
C23 N1 C26 C27 -174.4(5) . . . . ?
C23 C16 C17 C18 99.7(6) . . . . ?
C23 C16 C17 C22 -74.5(7) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C24 C25 C26 N1 -1.7(6) . . . . ?
C24 C25 C26 C27 174.7(5) . . . . ?
C25 C26 C27 N6 170.5(5) . . . . ?
C25 C26 C27 C28 -11.6(8) . . . . ?
C26 N1 C23 C16 176.2(4) . . . . ?
C26 N1 C23 C24 -1.4(5) . . . . ?
C26 C27 C28 C29 -178.2(6) . . . . ?
C27 N6 C30 C29 -1.5(6) . . . . ?
C27 N6 C30 C31 177.0(5) . . . . ?
C27 C28 C29 C30 -1.0(8) . . . . ?
C28 C29 C30 N6 1.5(7) . . . . ?
C28 C29 C30 C31 -176.9(6) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C29 C30 C31 C38 178.2(6) . . . . ?
C30 N6 C27 C26 179.0(5) . . . . ?
C30 N6 C27 C28 0.9(6) . . . . ?
C30 C31 C32 C33 88.6(6) . . . . ?
C30 C31 C32 C37 -91.9(6) . . . . ?
C30 C31 C38 N5 4.6(9) . . . . ?
C30 C31 C38 C39 -173.8(6) . . . . ?
C31 C32 C33 F10 0.2(8) . . . . ?
C31 C32 C33 C34 -179.4(5) . . . . ?
C31 C32 C37 F6 0.6(7) . . . . ?
C31 C32 C37 C36 179.0(5) . . . . ?
C31 C38 C39 C40 176.1(5) . . . . ?
C32 C31 C38 N5 -177.2(5) . . . . ?
C32 C31 C38 C39 4.4(8) . . . . ?
C32 C33 C34 F9 -180.0(5) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C33 C32 C37 F6 -179.9(5) . . . . ?
C33 C32 C37 C36 -1.5(8) . . . . ?
C33 C34 C35 F8 -178.4(5) . . . . ?
C33 C34 C35 C36 0.0(8) . . . . ?
C34 C35 C36 F7 178.6(5) . . . . ?
C34 C35 C36 C37 -0.4(8) . . . . ?
C35 C36 C37 F6 179.6(5) . . . . ?
C35 C36 C37 C32 1.2(9) . . . . ?
C37 C32 C33 F10 -179.3(5) . . . . ?
C37 C32 C33 C34 1.1(8) . . . . ?
C38 N5 C41 C40 -0.5(6) . . . . ?
C38 N5 C41 C42 177.8(5) . . . . ?
C38 C31 C32 C33 -89.8(6) . . . . ?
C38 C31 C32 C37 89.7(6) . . . . ?
C38 C39 C40 C41 2.1(7) . . . . ?
C39 C40 C41 N5 -1.0(6) . . . . ?
C39 C40 C41 C42 -179.4(5) . . . . ?
C40 C41 C42 N4 -166.9(5) . . . . ?
C40 C41 C42 C43 12.9(8) . . . . ?
C41 N5 C38 C31 -176.8(5) . . . . ?
C41 N5 C38 C39 1.8(6) . . . . ?
C41 C42 C43 C44 179.4(5) . . . . ?
C42 N4 C45 C7 -178.8(5) . . . . ?
C42 N4 C45 C44 -0.6(6) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C43 C44 C45 N4 0.1(6) . . . . ?
C43 C44 C45 C7 178.3(5) . . . . ?
C45 N4 C42 C41 -179.3(5) . . . . ?
C45 N4 C42 C43 0.9(6) . . . . ?
C45 C7 C8 N3 -13.9(8) . . . . ?
C45 C7 C8 C9 166.5(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.387 0.000 0.000 253.2 60.2 ?
2 -0.209 0.500 0.500 253.2 60.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
