# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_crystal2_300K
_database_code_depnum_ccdc_archive 'CCDC 1968683'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H20 Cu F2 N2 O5'
_chemical_formula_moiety         'C24 H20 Cu F2 N2 O5'
_chemical_formula_weight         517.98
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
_space_group_IT_number           43
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/4-X,1/4+Y,1/4+Z
3 1/4+X,1/4-Y,1/4+Z
4 1/2-X,-Y,1/2+Z
5 +X,1/2+Y,1/2+Z
6 1/4-X,3/4+Y,3/4+Z
7 1/4+X,3/4-Y,3/4+Z
8 1/2-X,1/2-Y,+Z
9 1/2+X,+Y,1/2+Z
10 3/4-X,1/4+Y,3/4+Z
11 3/4+X,1/4-Y,3/4+Z
12 -X,-Y,+Z
13 1/2+X,1/2+Y,+Z
14 3/4-X,3/4+Y,1/4+Z
15 3/4+X,3/4-Y,1/4+Z
16 -X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.7319(6)
_cell_length_b                   46.3383(14)
_cell_length_c                   6.1947(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4515.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3691
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      68.16
_cell_measurement_temperature    250
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120.00
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.689

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      250
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11863
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.816
_diffrn_reflns_theta_full        67.687
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2064
_reflns_number_gt                1939
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.1022
_refine_ls_number_restraints     37
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2064
_refine_ls_number_parameters     155
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0721P)²+9.5944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 813 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.037(17)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25 0.75 0.55136(16) 0.0416(3) Uani 1 8 d . . .
F1 F 0.3872(6) 0.60046(9) 0.1527(11) 0.152(3) Uani 1 16 d . . .
O1 O 0.30474(18) 0.71254(6) 0.5578(6) 0.0500(7) Uani 1 16 d . . .
O2 O 0.2881(3) 0.70431(8) 0.2043(7) 0.0671(10) Uani 1 16 d . . .
O3 O 0.25 0.75 0.9226(9) 0.0565(13) Uani 1 8 d . . .
N1 N 0.1364(2) 0.73008(8) 0.5150(7) 0.0482(9) Uani 1 16 d . . .
C1 C 0.3047(3) 0.69631(10) 0.3903(8) 0.0457(10) Uani 1 16 d . . .
C2 C 0.3264(3) 0.66532(10) 0.4324(9) 0.0495(11) Uani 1 16 d . . .
C3 C 0.3466(5) 0.64710(11) 0.2651(12) 0.0733(17) Uani 1 16 d . . .
C4 C 0.3663(5) 0.61832(12) 0.3133(15) 0.0820(18) Uani 1 16 d . . .
C5 C 0.3659(6) 0.60759(13) 0.5133(15) 0.095(2) Uani 1 16 d . . .
C6 C 0.3421(8) 0.62507(17) 0.681(2) 0.134(4) Uani 1 16 d . . .
C7 C 0.3240(7) 0.65438(14) 0.6378(13) 0.103(3) Uani 1 16 d . . .
C8 C 0.1059(4) 0.71239(11) 0.6644(11) 0.0619(13) Uani 1 16 d . . .
C9 C 0.0271(4) 0.69951(13) 0.6474(14) 0.0765(18) Uani 1 16 d . . .
C10 C -0.0215(4) 0.70474(13) 0.4706(15) 0.080(2) Uani 1 16 d . . .
C11 C 0.0095(4) 0.72257(13) 0.311(2) 0.0756(16) Uani 1 16 d . . .
C12 C 0.0890(3) 0.73494(11) 0.3381(10) 0.0583(13) Uani 1 16 d . . .
H3 H 0.34722 0.65377 0.12185 0.0879 Uiso 1 16 calc R . .
H3A H 0.22794 0.76514 0.96723 0.0678 Uiso 1 16 calc R . .
H5 H 0.38169 0.58832 0.53873 0.1137 Uiso 1 16 calc R . .
H6 H 0.33796 0.61773 0.82179 0.1609 Uiso 1 16 calc R . .
H7 H 0.30984 0.66668 0.75304 0.1232 Uiso 1 16 calc R . .
H8 H 0.13938 0.70846 0.78664 0.0743 Uiso 1 16 calc R . .
H9 H 0.0072 0.68725 0.75728 0.0918 Uiso 1 16 calc R . .
H10 H -0.07554 0.6963 0.45724 0.0963 Uiso 1 16 calc R . .
H11 H -0.02262 0.72626 0.18562 0.0908 Uiso 1 16 calc R . .
H12 H 0.11052 0.7471 0.22956 0.0700 Uiso 1 16 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O1 1.938(3) yes . .
Cu1 O1 1.938(3) yes . 8_565
Cu1 N1 2.025(3) yes . .
Cu1 N1 2.025(3) yes . 8_565
F1 C4 1.336(10) yes . .
O1 C1 1.281(6) yes . .
O2 C1 1.239(6) yes . .
N1 C8 1.325(7) yes . .
N1 C12 1.344(7) yes . .
C1 C2 1.499(7) yes . .
C2 C3 1.374(8) yes . .
C2 C7 1.370(9) yes . .
C3 C4 1.401(8) yes . .
C4 C5 1.335(12) yes . .
C5 C6 1.368(14) yes . .
C6 C7 1.413(11) yes . .
C8 C9 1.381(8) yes . .
C9 C10 1.357(11) yes . .
C10 C11 1.379(13) yes . .
C11 C12 1.387(8) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Cu1 O1 177.64(17) yes . . 8_565
O1 Cu1 N1 89.22(13) yes . . .
O1 Cu1 N1 91.05(13) yes . . 8_565
O1 Cu1 N1 91.05(13) yes 8_565 . .
O1 Cu1 N1 89.22(13) yes 8_565 . 8_565
N1 Cu1 N1 167.23(18) yes . . 8_565
Cu1 O1 C1 120.6(3) yes . . .
Cu1 N1 C8 121.5(4) yes . . .
Cu1 N1 C12 120.2(3) yes . . .
C8 N1 C12 118.2(4) yes . . .
O1 C1 O2 125.3(4) yes . . .
O1 C1 C2 114.9(4) yes . . .
O2 C1 C2 119.8(5) yes . . .
C1 C2 C3 120.7(5) yes . . .
C1 C2 C7 120.6(5) yes . . .
C3 C2 C7 118.7(5) yes . . .
C2 C3 C4 118.4(7) yes . . .
F1 C4 C3 119.1(8) yes . . .
F1 C4 C5 117.5(6) yes . . .
C3 C4 C5 123.4(7) yes . . .
C4 C5 C6 119.0(7) yes . . .
C5 C6 C7 118.8(9) yes . . .
C2 C7 C6 121.6(8) yes . . .
N1 C8 C9 122.6(6) yes . . .
C8 C9 C10 119.3(7) yes . . .
C9 C10 C11 119.2(6) yes . . .
C10 C11 C12 118.5(9) yes . . .
N1 C12 C11 122.1(7) yes . . .



#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_crystal3_300K
_database_code_depnum_ccdc_archive 'CCDC 1968685'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H18 Cu F4 N2 O5'
_chemical_formula_moiety         'C24 H18 Cu F4 N2 O5'
_chemical_formula_weight         553.96
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.0191(7)
_cell_length_b                   6.1375(3)
_cell_length_c                   23.9290(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.110(3)
_cell_angle_gamma                90.0000
_cell_volume                     2351.04(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3953
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      68.17
_cell_measurement_temperature    300
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124.00
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.907

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      300
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11758
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_theta_max         68.175
_diffrn_reflns_theta_min         3.697
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2147
_reflns_number_gt                1572
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1279
_refine_ls_number_restraints     27
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2147
_refine_ls_number_parameters     230
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0896P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5 0.73840(9) 0.25 0.0613(2) Uani 1 4 d . . .
F1A F 0.6818(8) 0.7077(16) 0.5753(4) 0.187(5) Uani 0.5 8 d . . .
F1B F 0.6309(7) 0.686(2) 0.5803(4) 0.206(6) Uani 0.5 8 d . . .
F2A F 0.6932(10) 1.001(2) 0.4996(6) 0.167(5) Uani 0.25 8 d . . .
F2B F 0.6748(11) 0.330(3) 0.5359(5) 0.149(6) Uani 0.25 8 d . . .
F3A F 0.6030(12) 0.301(3) 0.5440(6) 0.172(8) Uani 0.25 8 d . . .
F3B F 0.6023(19) 1.012(5) 0.5192(6) 0.277(13) Uani 0.25 8 d . . .
O1 O 0.55723(13) 0.7397(3) 0.32318(8) 0.0717(5) Uani 1 8 d . . .
O2 O 0.54137(15) 0.3847(4) 0.33789(9) 0.0956(7) Uani 1 8 d . . .
O3 O 0.5 1.1093(5) 0.25 0.0850(9) Uani 1 4 d . . .
N1 N 0.60971(14) 0.7074(4) 0.21164(9) 0.0629(6) Uani 1 8 d . . .
C1 C 0.55917(17) 0.5699(5) 0.35348(12) 0.0693(7) Uani 1 8 d . . .
C2A C 0.5833(5) 0.5894(15) 0.4112(3) 0.089(4) Uani 0.5 8 d . . .
C2B C 0.5864(4) 0.6171(12) 0.4153(3) 0.073(3) Uani 0.5 8 d . . .
C3A C 0.6211(5) 0.7831(13) 0.4285(3) 0.098(3) Uani 0.5 8 d . . .
C3B C 0.5777(5) 0.8242(11) 0.4379(3) 0.095(3) Uani 0.5 8 d . . .
C4A C 0.6479(7) 0.8096(13) 0.4840(3) 0.150(5) Uani 0.5 8 d . . .
C4B C 0.5991(6) 0.8615(12) 0.4939(3) 0.131(4) Uani 0.5 8 d . . .
C5A C 0.6368(8) 0.6425(17) 0.5222(3) 0.200(10) Uani 0.5 8 d . . .
C5B C 0.6292(7) 0.6916(16) 0.5273(3) 0.150(7) Uani 0.5 8 d . . .
C6A C 0.5990(7) 0.4488(16) 0.5050(4) 0.140(4) Uani 0.5 8 d . . .
C6B C 0.6379(6) 0.4845(14) 0.5048(4) 0.135(5) Uani 0.5 8 d . . .
C7A C 0.5723(5) 0.4222(14) 0.4495(4) 0.104(3) Uani 0.5 8 d . . .
C7B C 0.6165(4) 0.4472(10) 0.4488(4) 0.088(3) Uani 0.5 8 d . . .
C8 C 0.65922(17) 0.5356(5) 0.22139(12) 0.0721(7) Uani 1 8 d . . .
C9 C 0.73550(18) 0.5120(6) 0.19778(13) 0.0841(9) Uani 1 8 d . . .
C10 C 0.7630(2) 0.6744(7) 0.16306(15) 0.0901(10) Uani 1 8 d . . .
C11 C 0.7126(2) 0.8472(7) 0.15217(14) 0.0914(10) Uani 1 8 d . . .
C12 C 0.6359(2) 0.8593(6) 0.17641(13) 0.0779(8) Uani 1 8 d . . .
H3B H 0.55758 0.93788 0.41546 0.1137 Uiso 0.5 8 calc R . .
H3A H 0.62851 0.89487 0.40294 0.1180 Uiso 0.5 8 calc R . .
H3W H 0.47758 1.15382 0.22083 0.1020 Uiso 1 8 calc R . .
H7B H 0.62229 0.30862 0.43369 0.1058 Uiso 0.5 8 calc R . .
H7A H 0.547 0.29265 0.43792 0.1250 Uiso 0.5 8 calc R . .
H8 H 0.64123 0.42702 0.24524 0.0865 Uiso 1 8 calc R . .
H9 H 0.768 0.38891 0.20503 0.1009 Uiso 1 8 calc R . .
H10 H 0.81522 0.66513 0.14745 0.1081 Uiso 1 8 calc R . .
H11 H 0.72958 0.95741 0.12846 0.1097 Uiso 1 8 calc R . .
H12 H 0.6012 0.97721 0.16789 0.0935 Uiso 1 8 calc R . .
H4A H 0.67315 0.93922 0.49557 0.1799 Uiso 0.25 8 calc R . .
H6A H 0.59164 0.337 0.53055 0.1685 Uiso 0.25 8 calc R . .
H4B H 0.59331 1.00008 0.50894 0.1575 Uiso 0.25 8 calc R . .
H6B H 0.65802 0.37082 0.52717 0.1625 Uiso 0.25 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O1 1.9465(19) yes . .
Cu1 O1 1.9465(19) yes . 2_655
Cu1 N1 2.021(2) yes . .
Cu1 N1 2.021(2) yes . 2_655
F1A C5A 1.492(13) yes . .
F1B C5B 1.268(11) yes . .
O1 C1 1.269(4) yes . .
O2 C1 1.226(4) yes . .
N1 C8 1.335(4) yes . .
N1 C12 1.334(4) yes . .
C1 C2A 1.427(7) yes . .
C1 C2B 1.554(7) yes . .
C2A C3A 1.390(12) yes . .
C2A C7A 1.390(12) yes . .
C2B C3B 1.390(10) yes . .
C2B C7B 1.390(10) yes . .
C3A C4A 1.390(11) yes . .
C3B C4B 1.390(10) yes . .
C4A C5A 1.390(12) yes . .
C4B C5B 1.390(12) yes . .
C5A C6A 1.390(15) yes . .
C5B C6B 1.390(13) yes . .
C6A C7A 1.390(14) yes . .
C6B C7B 1.390(12) yes . .
C8 C9 1.373(4) yes . .
C9 C10 1.380(5) yes . .
C10 C11 1.353(6) yes . .
C11 C12 1.381(5) yes . .
O3 H3W 0.820 no . .
O3 H3W 0.820 no . 2_655
C3A H3A 0.930 no . .
C3B H3B 0.930 no . .
C4A H4A 0.930 no . .
C4B H4B 0.930 no . .
C6A H6A 0.930 no . .
C6B H6B 0.930 no . .
C7A H7A 0.930 no . .
C7B H7B 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Cu1 O1 179.54(8) yes . . 2_655
O1 Cu1 N1 91.17(9) yes . . .
O1 Cu1 N1 88.88(9) yes . . 2_655
O1 Cu1 N1 88.88(9) yes 2_655 . .
O1 Cu1 N1 91.17(9) yes 2_655 . 2_655
N1 Cu1 N1 169.21(10) yes . . 2_655
Cu1 O1 C1 120.76(18) yes . . .
Cu1 N1 C8 121.05(19) yes . . .
Cu1 N1 C12 121.3(2) yes . . .
C8 N1 C12 117.6(3) yes . . .
O1 C1 O2 125.9(3) yes . . .
O1 C1 C2A 119.0(4) yes . . .
O1 C1 C2B 113.0(4) yes . . .
O2 C1 C2A 115.1(4) yes . . .
O2 C1 C2B 121.1(4) yes . . .
C1 C2A C3A 117.4(7) yes . . .
C1 C2A C7A 122.6(7) yes . . .
C3A C2A C7A 120.0(7) yes . . .
C1 C2B C3B 120.7(6) yes . . .
C1 C2B C7B 119.2(6) yes . . .
C3B C2B C7B 120.0(6) yes . . .
C2A C3A C4A 120.0(7) yes . . .
C2B C3B C4B 120.0(6) yes . . .
C3A C4A C5A 120.0(8) yes . . .
C3B C4B C5B 120.0(7) yes . . .
F1A C5A C4A 107.0(9) yes . . .
F1A C5A C6A 132.4(8) yes . . .
C4A C5A C6A 120.0(7) yes . . .
F1B C5B C4B 126.2(10) yes . . .
F1B C5B C6B 111.4(10) yes . . .
C4B C5B C6B 120.0(6) yes . . .
C5A C6A C7A 120.0(8) yes . . .
C5B C6B C7B 120.0(7) yes . . .
C2A C7A C6A 120.0(8) yes . . .
C2B C7B C6B 120.0(7) yes . . .
N1 C8 C9 122.9(3) yes . . .
C8 C9 C10 118.7(3) yes . . .
C9 C10 C11 118.7(3) yes . . .
C10 C11 C12 119.7(4) yes . . .
N1 C12 C11 122.2(3) yes . . .
H3W O3 H3W 141.071 no . . 2_655
C2A C3A H3A 119.990 no . . .
C4A C3A H3A 120.005 no . . .
C2B C3B H3B 120.002 no . . .
C4B C3B H3B 120.000 no . . .
C3A C4A H4A 119.990 no . . .
C5A C4A H4A 120.006 no . . .
C3B C4B H4B 119.996 no . . .
C5B C4B H4B 120.006 no . . .
C5A C6A H6A 119.991 no . . .
C7A C6A H6A 120.003 no . . .
C5B C6B H6B 120.004 no . . .
C7B C6B H6B 119.999 no . . .
C2A C7A H7A 120.011 no . . .
C6A C7A H7A 119.992 no . . .
C2B C7B H7B 119.985 no . . .
C6B C7B H7B 120.010 no . . .
N1 C8 H8 118.540 no . . .
C9 C8 H8 118.527 no . . .
C8 C9 H9 120.648 no . . .
C10 C9 H9 120.644 no . . .
C9 C10 H10 120.640 no . . .
C11 C10 H10 120.634 no . . .
C10 C11 H11 120.144 no . . .
C12 C11 H11 120.128 no . . .
N1 C12 H12 118.903 no . . .
C11 C12 H12 118.905 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cu1 N1 C8 60.51(16) no . . . .
O1 Cu1 N1 C12 -118.42(16) no . . . .
N1 Cu1 O1 C1 -101.30(16) no . . . .
O1 Cu1 N1 C8 -119.95(16) no . . 2_655 2_655
O1 Cu1 N1 C12 61.12(16) no . . 2_655 2_655
N1 Cu1 O1 C1 67.90(16) no 2_655 . . .
O1 Cu1 N1 C8 -119.95(16) no 2_655 . . .
O1 Cu1 N1 C12 61.12(16) no 2_655 . . .
N1 Cu1 O1 C1 67.90(16) no . . 2_655 2_655
O1 Cu1 N1 C8 60.51(16) no 2_655 . 2_655 2_655
O1 Cu1 N1 C12 -118.42(16) no 2_655 . 2_655 2_655
N1 Cu1 O1 C1 -101.30(16) no 2_655 . 2_655 2_655
Cu1 O1 C1 O2 14.5(4) no . . . .
Cu1 O1 C1 C2A -165.02(15) no . . . .
Cu1 O1 C1 C2B -164.88(13) no . . . .
Cu1 N1 C8 C9 -177.63(17) no . . . .
Cu1 N1 C12 C11 176.36(18) no . . . .
C8 N1 C12 C11 -2.6(4) no . . . .
C12 N1 C8 C9 1.3(4) no . . . .
O1 C1 C2A C3A -14.0(7) no . . . .
O1 C1 C2A C7A 167.6(4) no . . . .
O1 C1 C2B C3B 22.7(6) no . . . .
O1 C1 C2B C7B -160.0(4) no . . . .
O2 C1 C2A C3A 166.4(4) no . . . .
O2 C1 C2A C7A -12.0(8) no . . . .
O2 C1 C2B C3B -156.7(4) no . . . .
O2 C1 C2B C7B 20.6(7) no . . . .
C1 C2A C3A C4A -178.5(5) no . . . .
C1 C2A C7A C6A 178.4(5) no . . . .
C3A C2A C7A C6A -0.0(11) no . . . .
C7A C2A C3A C4A 0.0(11) no . . . .
C1 C2B C3B C4B 177.3(5) no . . . .
C1 C2B C7B C6B -177.4(5) no . . . .
C3B C2B C7B C6B -0.0(10) no . . . .
C7B C2B C3B C4B 0.0(10) no . . . .
C2A C3A C4A C5A 0.0(13) no . . . .
C2B C3B C4B C5B -0.0(12) no . . . .
C3A C4A C5A F1A 172.4(8) no . . . .
C3A C4A C5A C6A -0.0(15) no . . . .
C3B C4B C5B F1B -160.8(9) no . . . .
C3B C4B C5B C6B 0.0(14) no . . . .
F1A C5A C6A C7A -170.1(11) no . . . .
C4A C5A C6A C7A -0.0(16) no . . . .
F1B C5B C6B C7B 163.4(9) no . . . .
C4B C5B C6B C7B -0.0(14) no . . . .
C5A C6A C7A C2A 0.0(14) no . . . .
C5B C6B C7B C2B 0.0(12) no . . . .
N1 C8 C9 C10 1.0(4) no . . . .
C8 C9 C10 C11 -2.1(5) no . . . .
C9 C10 C11 C12 0.9(5) no . . . .
C10 C11 C12 N1 1.5(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 O2 3.078(2) no . .
Cu1 O2 3.078(2) no . 2_655
Cu1 C1 2.815(3) no . 2_655
Cu1 C8 2.941(3) no . 2_655
Cu1 C12 2.944(3) no . 2_655
F1B C3B 3.585(12) no . .
F1B C7B 3.472(13) no . .
O1 C3A 2.699(7) no . .
O1 C3B 2.800(7) no . .
O1 C7A 3.596(10) no . .
O1 C7B 3.598(8) no . .
O1 C8 3.235(4) no . .
O1 C12 3.179(4) no . 2_655
O2 N1 3.313(3) no . 2_655
O2 C3A 3.480(8) no . .
O2 C7A 2.707(11) no . .
O2 C7B 2.898(9) no . .
O2 C8 3.547(4) no . .
O2 C8 3.586(4) no . 2_655
N1 C1 3.186(4) no . 2_655
N1 C10 2.763(4) no . .
C2A C5A 2.780(10) no . .
C2B C5B 2.780(9) no . .
C3A C6A 2.780(12) no . .
C3B C6B 2.780(11) no . .
C4A C7A 2.780(12) no . .
C4B C7B 2.780(10) no . .
C8 C11 2.690(5) no . .
C9 C12 2.701(5) no . .
Cu1 O3 2.276(3) no . .
F1A C3A 3.162(15) no . 7_666
F1A C4A 3.124(16) no . 7_666
F1A C9 3.310(11) no . 4_565
F1A C10 3.376(11) no . 4_565
F1A C11 3.320(11) no . 4_575
F1B O2 3.469(11) no . 3_666
F1B C9 3.441(11) no . 4_565
F1B C11 3.566(14) no . 4_575
F2A F2A 3.58(2) no . 7_666
F2A F2A 3.56(2) no . 7_676
F2B F2B 3.17(2) no . 7_656
F2B C10 3.307(13) no . 4_565
F2B C11 3.026(13) no . 4_565
F3A C11 3.206(16) no . 4_565
F3A C12 3.342(15) no . 4_565
F3B F3B 3.37(4) no . 3_676
O1 O3 2.989(3) no . .
O2 F1B 3.469(11) no . 3_666
O2 O3 2.760(3) no . 1_545
O2 C10 3.390(4) no . 6_645
O3 Cu1 2.276(3) no . .
O3 O1 2.989(3) no . .
O3 O1 2.989(3) no . 2_655
O3 O2 2.760(3) no . 1_565
O3 O2 2.760(3) no . 2_665
O3 N1 3.183(3) no . .
O3 N1 3.183(3) no . 2_655
O3 C12 3.236(4) no . .
O3 C12 3.236(4) no . 2_655
N1 O3 3.183(3) no . .
C3A F1A 3.162(15) no . 7_666
C4A F1A 3.124(16) no . 7_666
C4A C4A 3.412(14) no . 7_666
C4A C5A 3.470(16) no . 7_666
C5A C4A 3.470(16) no . 7_666
C5A C7A 3.464(14) no . 3_666
C6A C6A 3.235(15) no . 3_666
C6A C7A 3.093(13) no . 3_666
C7A C5A 3.464(14) no . 3_666
C7A C6A 3.093(13) no . 3_666
C7A C7A 3.540(13) no . 3_666
C9 F1A 3.310(11) no . 4_564
C9 F1B 3.441(11) no . 4_564
C10 F1A 3.376(11) no . 4_564
C10 F2B 3.307(13) no . 4_564
C10 O2 3.390(4) no . 6_655
C11 F1A 3.320(11) no . 4_574
C11 F1B 3.566(14) no . 4_574
C11 F2B 3.026(13) no . 4_564
C11 F3A 3.206(16) no . 4_564
C12 F3A 3.342(15) no . 4_564
C12 O3 3.236(4) no . .
Cu1 H8 2.9669 no . .
Cu1 H8 2.9669 no . 2_655
Cu1 H12 2.9785 no . .
Cu1 H12 2.9785 no . 2_655
F1A H4A 2.3792 no . .
F1A H6A 2.8803 no . .
F1B H4B 2.6303 no . .
F1B H6B 2.3641 no . .
O1 H3B 2.5209 no . .
O1 H3A 2.3861 no . .
O1 H8 3.0259 no . .
O1 H12 2.9414 no . 2_655
O2 H7B 2.6334 no . .
O2 H7A 2.4579 no . .
O2 H8 2.7933 no . .
O2 H8 3.4860 no . 2_655
N1 H9 3.2103 no . .
N1 H11 3.2069 no . .
C1 H3B 2.7026 no . .
C1 H3A 2.5526 no . .
C1 H7B 2.6711 no . .
C1 H7A 2.6543 no . .
C1 H8 3.0751 no . .
C2A H4A 3.2464 no . .
C2A H6A 3.2465 no . .
C2B H4B 3.2464 no . .
C2B H6B 3.2465 no . .
C3A H7A 3.2465 no . .
C3B H7B 3.2464 no . .
C4A H6A 3.2464 no . .
C4B H6B 3.2464 no . .
C5A H3A 3.2465 no . .
C5A H7A 3.2464 no . .
C5B H3B 3.2464 no . .
C5B H7B 3.2464 no . .
C6A H4A 3.2465 no . .
C6B H4B 3.2464 no . .
C7A H3A 3.2464 no . .
C7B H3B 3.2465 no . .
C8 H10 3.2145 no . .
C8 H12 3.1244 no . .
C9 H11 3.1975 no . .
C10 H8 3.2031 no . .
C10 H12 3.1953 no . .
C11 H9 3.1962 no . .
C12 H8 3.1223 no . .
C12 H10 3.2099 no . .
H3B H12 3.1831 no . 2_655
H3B H4B 2.3201 no . .
H3A H4A 2.3199 no . .
H7B H6B 2.3201 no . .
H7A H6A 2.3199 no . .
H8 H9 2.2909 no . .
H9 H10 2.3284 no . .
H10 H11 2.2936 no . .
H11 H12 2.2972 no . .
Cu1 H3W 2.6643 no . .
Cu1 H3W 2.6643 no . 2_655
F1A H3A 3.1280 no . 7_666
F1A H9 3.4024 no . 4_565
F1A H10 3.5372 no . 4_565
F1A H11 2.5210 no . 4_575
F1A H12 3.2441 no . 4_575
F1A H4A 3.0627 no . 7_666
F1B H11 2.9124 no . 4_575
F1B H12 2.9940 no . 4_575
F2A H11 3.1273 no . 4_575
F2B H10 3.4261 no . 4_565
F2B H11 2.9383 no . 4_565
F3A H11 3.2272 no . 4_565
F3A H12 3.4233 no . 4_565
F3B H11 3.2609 no . 4_575
F3B H12 3.5585 no . 4_575
O1 H3W 2.7996 no . 2_655
O1 H9 3.0450 no . 6_655
O1 H10 3.3737 no . 6_655
O2 H3B 3.3165 no . 1_545
O2 H3W 3.2693 no . 1_545
O2 H3W 2.0109 no . 2_645
O2 H10 2.6754 no . 6_645
O2 H12 3.3864 no . 2_645
O3 H8 2.9921 no . 1_565
O3 H8 2.9921 no . 2_665
O3 H12 2.7167 no . .
O3 H12 2.7167 no . 2_655
N1 H3W 3.4740 no . .
N1 H3W 3.4984 no . 2_655
N1 H9 2.9608 no . 6_655
C1 H3W 3.1548 no . 2_645
C1 H10 3.1975 no . 6_645
C1 H11 3.4652 no . 6_645
C2A H10 3.4002 no . 6_645
C2A H11 3.2787 no . 6_645
C2A H6A 3.2075 no . 3_666
C2B H10 3.5508 no . 6_645
C2B H11 3.3129 no . 6_645
C3A H7A 3.3559 no . 1_565
C3A H10 3.1591 no . 6_655
C3A H11 3.4371 no . 6_645
C3B H7B 3.0600 no . 1_565
C3B H10 3.4269 no . 6_655
C3B H4B 3.2475 no . 3_676
C4A H7A 3.5333 no . 1_565
C4A H4A 3.2694 no . 7_666
C4A H6A 3.5498 no . 1_565
C4B H3B 3.5954 no . 3_676
C4B H7B 3.1275 no . 1_565
C4B H4B 3.1958 no . 3_676
C4B H6B 3.3529 no . 1_565
C5A H7A 3.1535 no . 3_666
C5A H4A 3.1298 no . 7_666
C5B H11 3.5772 no . 4_575
C6A H7A 3.1770 no . 3_666
C6A H4A 3.3559 no . 1_545
C6A H6A 3.4042 no . 3_666
C6B H4B 3.0600 no . 1_545
C7A H3A 3.5498 no . 1_545
C7A H10 3.3800 no . 6_645
C7A H4A 3.5334 no . 1_545
C7A H6A 3.0659 no . 3_666
C7B H3B 3.3530 no . 1_545
C7B H10 3.1116 no . 6_645
C7B H11 3.1364 no . 6_645
C7B H4B 3.1274 no . 1_545
C8 H3W 3.5252 no . 2_645
C8 H9 3.0018 no . 6_655
C9 H3A 3.3849 no . 6_645
C9 H8 3.4713 no . 6_655
C9 H9 3.2824 no . 6_655
C10 H3A 2.9424 no . 6_645
C10 H7B 3.1189 no . 6_655
C10 H8 3.0536 no . 6_655
C10 H9 3.4727 no . 6_655
C11 H7B 3.4164 no . 6_655
C11 H8 3.3653 no . 6_655
C11 H9 3.4293 no . 6_655
C11 H6B 3.3629 no . 4_564
C12 H3W 3.3202 no . .
C12 H3W 3.5979 no . 2_655
C12 H9 3.1831 no . 6_655
H3B O2 3.3165 no . 1_565
H3B C4B 3.5954 no . 3_676
H3B C7B 3.3530 no . 1_565
H3B H3W 3.5460 no . 2_655
H3B H7B 2.5316 no . 1_565
H3B H10 2.9308 no . 6_655
H3B H4B 3.0955 no . 3_676
H3A F1A 3.1280 no . 7_666
H3A C7A 3.5498 no . 1_565
H3A C9 3.3849 no . 6_655
H3A C10 2.9424 no . 6_655
H3A H7A 2.9063 no . 1_565
H3A H9 3.1209 no . 6_655
H3A H10 2.2578 no . 6_655
H3W Cu1 2.6643 no . .
H3W O1 2.7996 no . 2_655
H3W O2 3.2693 no . 1_565
H3W O2 2.0109 no . 2_665
H3W N1 3.4740 no . .
H3W N1 3.4984 no . 2_655
H3W C1 3.1548 no . 2_665
H3W C8 3.5252 no . 2_665
H3W C12 3.3202 no . .
H3W C12 3.5979 no . 2_655
H3W H3B 3.5460 no . 2_655
H3W H8 3.1484 no . 1_565
H3W H8 2.6846 no . 2_665
H3W H10 3.0848 no . 5_455
H3W H12 2.6241 no . .
H3W H12 3.1789 no . 2_655
H7B C3B 3.0600 no . 1_545
H7B C4B 3.1275 no . 1_545
H7B C10 3.1189 no . 6_645
H7B C11 3.4164 no . 6_645
H7B H3B 2.5316 no . 1_545
H7B H10 2.3855 no . 6_645
H7B H11 2.9894 no . 6_645
H7B H4B 2.6656 no . 1_545
H7A C3A 3.3559 no . 1_545
H7A C4A 3.5333 no . 1_545
H7A C5A 3.1535 no . 3_666
H7A C6A 3.1770 no . 3_666
H7A H3A 2.9063 no . 1_545
H7A H10 3.1605 no . 6_645
H7A H4A 3.2383 no . 1_545
H7A H6A 3.2851 no . 3_666
H8 O3 2.9921 no . 1_545
H8 C9 3.4713 no . 6_645
H8 C10 3.0536 no . 6_645
H8 C11 3.3653 no . 6_645
H8 H3W 3.1484 no . 1_545
H8 H3W 2.6846 no . 2_645
H8 H9 3.3822 no . 6_655
H8 H10 3.0874 no . 6_645
H8 H12 3.3721 no . 1_545
H9 F1A 3.4024 no . 4_564
H9 O1 3.0450 no . 6_645
H9 N1 2.9608 no . 6_645
H9 C8 3.0018 no . 6_645
H9 C9 3.2824 no . 6_645
H9 C10 3.4727 no . 6_645
H9 C11 3.4293 no . 6_645
H9 C12 3.1831 no . 6_645
H9 H3A 3.1209 no . 6_645
H9 H8 3.3822 no . 6_645
H9 H11 3.2660 no . 1_545
H10 F1A 3.5372 no . 4_564
H10 F2B 3.4261 no . 4_564
H10 O1 3.3737 no . 6_645
H10 O2 2.6754 no . 6_655
H10 C1 3.1975 no . 6_655
H10 C2A 3.4002 no . 6_655
H10 C2B 3.5508 no . 6_655
H10 C3A 3.1591 no . 6_645
H10 C3B 3.4269 no . 6_645
H10 C7A 3.3800 no . 6_655
H10 C7B 3.1116 no . 6_655
H10 H3B 2.9308 no . 6_645
H10 H3A 2.2578 no . 6_645
H10 H3W 3.0848 no . 5_545
H10 H7B 2.3855 no . 6_655
H10 H7A 3.1605 no . 6_655
H10 H8 3.0874 no . 6_655
H11 F1A 2.5210 no . 4_574
H11 F1B 2.9124 no . 4_574
H11 F2A 3.1273 no . 4_574
H11 F2B 2.9383 no . 4_564
H11 F3A 3.2272 no . 4_564
H11 F3B 3.2609 no . 4_574
H11 C1 3.4652 no . 6_655
H11 C2A 3.2787 no . 6_655
H11 C2B 3.3129 no . 6_655
H11 C3A 3.4371 no . 6_655
H11 C5B 3.5772 no . 4_574
H11 C7B 3.1364 no . 6_655
H11 H7B 2.9894 no . 6_655
H11 H9 3.2660 no . 1_565
H11 H4A 3.3346 no . 4_574
H11 H4B 3.5430 no . 4_574
H11 H6B 3.3230 no . 4_564
H12 F1A 3.2441 no . 4_574
H12 F1B 2.9940 no . 4_574
H12 F3A 3.4233 no . 4_564
H12 F3B 3.5585 no . 4_574
H12 O2 3.3864 no . 2_665
H12 O3 2.7167 no . .
H12 H3W 2.6241 no . .
H12 H3W 3.1789 no . 2_655
H12 H8 3.3721 no . 1_565
H4A F1A 3.0627 no . 7_666
H4A C4A 3.2694 no . 7_666
H4A C5A 3.1298 no . 7_666
H4A C6A 3.3559 no . 1_565
H4A C7A 3.5334 no . 1_565
H4A H7A 3.2383 no . 1_565
H4A H11 3.3346 no . 4_575
H4A H4A 3.3858 no . 7_666
H4A H6A 2.9063 no . 1_565
H6A C2A 3.2075 no . 3_666
H6A C4A 3.5498 no . 1_545
H6A C6A 3.4042 no . 3_666
H6A C7A 3.0659 no . 3_666
H6A H7A 3.2851 no . 3_666
H6A H4A 2.9063 no . 1_545
H4B C3B 3.2475 no . 3_676
H4B C4B 3.1958 no . 3_676
H4B C6B 3.0600 no . 1_565
H4B C7B 3.1274 no . 1_565
H4B H3B 3.0955 no . 3_676
H4B H7B 2.6656 no . 1_565
H4B H11 3.5430 no . 4_575
H4B H4B 3.0043 no . 3_676
H4B H6B 2.5316 no . 1_565
H6B C4B 3.3529 no . 1_545
H6B C11 3.3629 no . 4_565
H6B H11 3.3230 no . 4_565
H6B H4B 2.5316 no . 1_545
H6B H6B 3.5856 no . 7_656

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3W O2 . . 2_665 2.760(3) 0.820 2.011 151.6 no
O3 H3W O2 . 2_655 1_565 2.760(3) 0.820 2.011 151.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_crystal2_100K
_database_code_depnum_ccdc_archive 'CCDC 1968684'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H20 Cu F2 N2 O5'
_chemical_formula_moiety         'C24 H20 Cu F2 N2 O5'
_chemical_formula_weight         517.98
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   6.09453(12)
_cell_length_b                   46.2050(10)
_cell_length_c                   23.6195(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.3809(12)
_cell_angle_gamma                90.0000
_cell_volume                     6596.1(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    8473
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      68.25
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3180.00
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.826

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            29975
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         3.774
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10741
_reflns_number_gt                8146
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_max     0.794
_reflns_Friedel_fraction_full    0.800

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1191
_refine_ls_number_restraints     11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10741
_refine_ls_number_parameters     937
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.29382(13) 0.37390(2) 0.41977(4) 0.0184(2) Uani 1 1 d . . . . .
Cu2 Cu -0.04160(12) 0.62389(2) 0.24915(4) 0.0183(2) Uani 1 1 d . . . . .
Cu3 Cu -0.37386(14) 0.62500(2) 0.58444(5) 0.0191(2) Uani 1 1 d . . . . .
F1 F 0.7679(6) 0.22521(7) 0.51802(19) 0.0402(10) Uani 1 1 d . . . . .
F2 F 0.5860(6) 0.52476(7) 0.31498(17) 0.0346(9) Uani 1 1 d . . . . .
F3 F 0.3543(6) 0.77484(7) 0.35409(18) 0.0361(9) Uani 1 1 d . . . . .
F4 F 0.3333(7) 0.47515(7) 0.1509(2) 0.0438(11) Uani 1 1 d . . . . .
F5 F 0.1028(7) 0.77654(8) 0.6490(2) 0.0688(14) Uani 1 1 d . . . . .
F6 F 0.0388(8) 0.47343(8) 0.5196(2) 0.0706(15) Uani 1 1 d . . . . .
O1 O 0.3115(6) 0.33618(8) 0.45621(18) 0.0222(9) Uani 1 1 d . . . . .
O2 O 0.6705(6) 0.32867(8) 0.44559(19) 0.0262(10) Uani 1 1 d . . . . .
O3 O 0.2527(6) 0.41117(8) 0.38200(18) 0.0225(9) Uani 1 1 d . . . . .
O4 O 0.6167(7) 0.42160(8) 0.38911(19) 0.0272(10) Uani 1 1 d . . . . .
O5 O -0.0770(7) 0.37509(9) 0.4205(2) 0.0253(10) Uani 1 1 d D . . . .
H5W H -0.154(9) 0.3892(9) 0.409(3) 0.038 Uiso 1 1 d D U . . .
H5T H -0.163(9) 0.3615(9) 0.424(3) 0.038 Uiso 1 1 d D U . . .
O6 O -0.0449(6) 0.66110(8) 0.28652(17) 0.0209(9) Uani 1 1 d . . . . .
O7 O 0.3109(6) 0.67180(8) 0.27991(19) 0.0269(10) Uani 1 1 d . . . . .
O8 O -0.0594(7) 0.58613(8) 0.21248(18) 0.0237(9) Uani 1 1 d . . . . .
O9 O 0.3098(7) 0.57869(8) 0.22371(19) 0.0265(10) Uani 1 1 d . . . . .
O10 O -0.4136(7) 0.62515(9) 0.2490(2) 0.0247(10) Uani 1 1 d D . . . .
H10W H -0.495(9) 0.6110(9) 0.240(3) 0.037 Uiso 1 1 d D U . . .
H10T H -0.488(9) 0.6395(9) 0.255(3) 0.037 Uiso 1 1 d D U . . .
O11 O -0.3522(6) 0.66260(8) 0.62196(18) 0.0231(9) Uani 1 1 d . . . . .
O12 O -0.0099(7) 0.67132(9) 0.6002(2) 0.0334(12) Uani 1 1 d . . . . .
O13 O -0.3896(7) 0.58738(8) 0.54659(18) 0.0246(10) Uani 1 1 d . . . . .
O14 O -0.0248(7) 0.57885(9) 0.56884(19) 0.0319(11) Uani 1 1 d . . . . .
O15 O -0.7417(7) 0.62504(10) 0.5847(2) 0.0291(11) Uani 1 1 d D . . . .
H15W H -0.823(9) 0.6106(9) 0.577(3) 0.044 Uiso 1 1 d D U . . .
H15T H -0.826(9) 0.6392(9) 0.586(3) 0.044 Uiso 1 1 d D U . . .
N1 N 0.2780(8) 0.35348(10) 0.3432(2) 0.0221(11) Uani 1 1 d . . . . .
N2 N 0.3917(8) 0.39396(10) 0.4949(2) 0.0199(11) Uani 1 1 d . . . . .
N3 N -0.0205(8) 0.64397(10) 0.1738(2) 0.0230(11) Uani 1 1 d . . . . .
N4 N 0.0202(7) 0.60353(10) 0.3256(2) 0.0201(11) Uani 1 1 d . . . . .
N5 N -0.3796(8) 0.64473(10) 0.5080(2) 0.0221(11) Uani 1 1 d . . . . .
N6 N -0.3020(8) 0.60521(10) 0.6607(2) 0.0212(11) Uani 1 1 d . . . . .
C1 C 0.4848(9) 0.32032(12) 0.4558(3) 0.0194(13) Uani 1 1 d . . . . .
C2 C 0.4508(10) 0.28854(12) 0.4682(2) 0.0207(13) Uani 1 1 d . . . . .
C3 C 0.6323(11) 0.27118(12) 0.4871(3) 0.0266(14) Uani 1 1 d . . . . .
H3 H 0.777500 0.279025 0.493078 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5954(10) 0.24235(14) 0.4971(3) 0.0292(15) Uani 1 1 d . . . . .
C5 C 0.3881(11) 0.22980(13) 0.4871(3) 0.0340(17) Uani 1 1 d . . . . .
H5 H 0.367826 0.209792 0.494204 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2121(10) 0.24712(13) 0.4668(3) 0.0349(16) Uani 1 1 d . . . . .
H6 H 0.068876 0.238862 0.458373 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2414(10) 0.27677(12) 0.4583(3) 0.0300(15) Uani 1 1 d . . . . .
H7 H 0.117820 0.288716 0.445717 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4172(10) 0.42844(13) 0.3802(3) 0.0218(13) Uani 1 1 d . . . . .
C9 C 0.3504(9) 0.45943(12) 0.3660(3) 0.0209(13) Uani 1 1 d . . . . .
C10 C 0.5020(10) 0.47795(12) 0.3459(3) 0.0244(14) Uani 1 1 d . . . . .
H10 H 0.644734 0.471324 0.339802 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4391(11) 0.50620(13) 0.3350(3) 0.0309(16) Uani 1 1 d . . . . .
C12 C 0.2361(10) 0.51722(13) 0.3442(3) 0.0301(16) Uani 1 1 d . . . . .
H12 H 0.199120 0.536928 0.336480 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0884(10) 0.49846(13) 0.3651(3) 0.0319(15) Uani 1 1 d . . . . .
H13 H -0.052135 0.505368 0.372300 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1441(10) 0.46967(12) 0.3755(3) 0.0281(15) Uani 1 1 d . . . . .
H14 H 0.040643 0.456895 0.389120 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4335(10) 0.35834(12) 0.3081(3) 0.0252(14) Uani 1 1 d . . . . .
H15A H 0.555898 0.370432 0.320958 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4193(11) 0.34617(13) 0.2541(3) 0.0300(16) Uani 1 1 d . . . . .
H16 H 0.529427 0.349882 0.229984 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2394(11) 0.32839(13) 0.2361(3) 0.0304(16) Uani 1 1 d . . . . .
H17 H 0.224768 0.319979 0.199147 0.037 Uiso 1 1 calc R U . . .
C18 C 0.0822(10) 0.32294(12) 0.2719(3) 0.0297(15) Uani 1 1 d . . . . .
H18 H -0.040588 0.310707 0.260234 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1083(10) 0.33581(12) 0.3255(3) 0.0260(14) Uani 1 1 d . . . . .
H19 H 0.001887 0.331949 0.350579 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2559(10) 0.41208(12) 0.5184(3) 0.0258(14) Uani 1 1 d . . . . .
H20 H 0.114605 0.416199 0.498026 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3140(10) 0.42487(12) 0.5708(3) 0.0284(15) Uani 1 1 d . . . . .
H21 H 0.212140 0.437043 0.586744 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5226(11) 0.41984(12) 0.6003(3) 0.0307(15) Uani 1 1 d . . . . .
H22 H 0.566067 0.428514 0.636441 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6666(10) 0.40182(12) 0.5756(3) 0.0271(15) Uani 1 1 d . . . . .
H23 H 0.811893 0.398281 0.594112 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5937(10) 0.38923(13) 0.5238(3) 0.0258(14) Uani 1 1 d . . . . .
H24 H 0.691028 0.376522 0.507566 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1227(9) 0.67843(12) 0.2892(3) 0.0201(13) Uani 1 1 d . . . . .
C26 C 0.0687(9) 0.70945(12) 0.3026(3) 0.0213(13) Uani 1 1 d . . . . .
C27 C 0.2391(10) 0.72812(12) 0.3231(3) 0.0256(14) Uani 1 1 d . . . . .
H27 H 0.387746 0.721483 0.329446 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1887(11) 0.75624(13) 0.3340(3) 0.0285(15) Uani 1 1 d . . . . .
C29 C -0.0235(10) 0.76722(13) 0.3250(3) 0.0285(15) Uani 1 1 d . . . . .
H29 H -0.052800 0.786926 0.332695 0.034 Uiso 1 1 calc R U . . .
C30 C -0.1919(11) 0.74848(12) 0.3043(3) 0.0336(16) Uani 1 1 d . . . . .
H30 H -0.339476 0.755456 0.296949 0.040 Uiso 1 1 calc R U . . .
C31 C -0.1478(10) 0.71963(12) 0.2941(3) 0.0272(15) Uani 1 1 d . . . . .
H31 H -0.265609 0.706802 0.281323 0.033 Uiso 1 1 calc R U . . .
C32 C 0.1126(10) 0.57036(12) 0.2134(3) 0.0223(13) Uani 1 1 d . . . . .
C33 C 0.0684(10) 0.53850(12) 0.2008(3) 0.0229(13) Uani 1 1 d . . . . .
C34 C 0.2283(10) 0.52130(12) 0.1816(3) 0.0265(15) Uani 1 1 d . . . . .
H34 H 0.366336 0.529254 0.174874 0.032 Uiso 1 1 calc R U . . .
C35 C 0.1834(10) 0.49236(13) 0.1723(3) 0.0272(15) Uani 1 1 d . . . . .
C36 C -0.0145(10) 0.47962(14) 0.1820(3) 0.0311(16) Uani 1 1 d . . . . .
H36 H -0.041365 0.459610 0.174917 0.037 Uiso 1 1 calc R U . . .
C37 C -0.1715(11) 0.49715(13) 0.2023(3) 0.0361(16) Uani 1 1 d . . . . .
H37 H -0.307574 0.489046 0.210161 0.043 Uiso 1 1 calc R U . . .
C38 C -0.1310(9) 0.52659(12) 0.2112(3) 0.0267(14) Uani 1 1 d . . . . .
H38 H -0.240607 0.538518 0.224546 0.032 Uiso 1 1 calc R U . . .
C39 C 0.1550(9) 0.63910(12) 0.1457(3) 0.0214(13) Uani 1 1 d . . . . .
H39 H 0.268796 0.626532 0.162296 0.026 Uiso 1 1 calc R U . . .
C40 C 0.1754(10) 0.65187(12) 0.0931(3) 0.0251(15) Uani 1 1 d . . . . .
H40 H 0.301681 0.648267 0.074382 0.030 Uiso 1 1 calc R U . . .
C41 C 0.0073(10) 0.66996(12) 0.0686(3) 0.0269(14) Uani 1 1 d . . . . .
H41 H 0.014199 0.678665 0.032441 0.032 Uiso 1 1 calc R U . . .
C42 C -0.1704(11) 0.67495(13) 0.0983(3) 0.0315(15) Uani 1 1 d . . . . .
H42 H -0.286815 0.687411 0.082845 0.038 Uiso 1 1 calc R U . . .
C43 C -0.1784(10) 0.66184(12) 0.1505(3) 0.0266(14) Uani 1 1 d . . . . .
H43 H -0.300933 0.665683 0.170445 0.032 Uiso 1 1 calc R U . . .
C44 C -0.1327(10) 0.58569(11) 0.3436(3) 0.0243(14) Uani 1 1 d . . . . .
H44 H -0.263860 0.581673 0.318478 0.029 Uiso 1 1 calc R U . . .
C45 C -0.1053(10) 0.57314(12) 0.3968(3) 0.0273(15) Uani 1 1 d . . . . .
H45 H -0.217198 0.560986 0.408321 0.033 Uiso 1 1 calc R U . . .
C46 C 0.0850(10) 0.57831(13) 0.4332(3) 0.0277(15) Uani 1 1 d . . . . .
H46 H 0.105726 0.569986 0.470286 0.033 Uiso 1 1 calc R U . . .
C47 C 0.2472(11) 0.59600(13) 0.4148(3) 0.0303(16) Uani 1 1 d . . . . .
H47 H 0.382015 0.599613 0.438694 0.036 Uiso 1 1 calc R U . . .
C48 C 0.2070(10) 0.60818(12) 0.3608(3) 0.0255(14) Uani 1 1 d . . . . .
H48 H 0.316807 0.620352 0.348309 0.031 Uiso 1 1 calc R U . . .
C49 C -0.1839(9) 0.67887(12) 0.6185(3) 0.0212(13) Uani 1 1 d . . . . .
C50 C -0.2073(10) 0.70987(12) 0.6367(3) 0.0245(14) Uani 1 1 d . . . . .
C51 C -0.0342(10) 0.72917(13) 0.6343(3) 0.0341(16) Uani 1 1 d . . . . .
H51 H 0.099322 0.723235 0.620921 0.041 Uiso 1 1 calc R U . . .
C52 C -0.0620(12) 0.75716(14) 0.6519(3) 0.0371(18) Uani 1 1 d . . . . .
C53 C -0.2495(13) 0.76687(14) 0.6726(3) 0.0416(19) Uani 1 1 d . . . . .
H53 H -0.262016 0.786321 0.684824 0.050 Uiso 1 1 calc R U . . .
C54 C -0.4173(13) 0.74742(15) 0.6750(3) 0.051(2) Uani 1 1 d . . . . .
H54 H -0.549657 0.753424 0.688887 0.061 Uiso 1 1 calc R U . . .
C55 C -0.3964(11) 0.71900(14) 0.6574(3) 0.0423(19) Uani 1 1 d . . . . .
H55 H -0.513960 0.705721 0.659696 0.051 Uiso 1 1 calc R U . . .
C56 C -0.2183(10) 0.57122(12) 0.5509(3) 0.0235(14) Uani 1 1 d . . . . .
C57 C -0.2585(10) 0.54012(13) 0.5319(3) 0.0254(14) Uani 1 1 d . . . . .
C58 C -0.0851(11) 0.52091(13) 0.5342(3) 0.0363(17) Uani 1 1 d . . . . .
H58 H 0.061888 0.526868 0.547315 0.044 Uiso 1 1 calc R U . . .
C59 C -0.1304(12) 0.49280(14) 0.5172(3) 0.0383(18) Uani 1 1 d . . . . .
C60 C -0.3360(12) 0.48299(14) 0.4965(3) 0.0424(19) Uani 1 1 d . . . . .
H60 H -0.360329 0.463451 0.484825 0.051 Uiso 1 1 calc R U . . .
C61 C -0.5067(12) 0.50264(15) 0.4932(4) 0.054(2) Uani 1 1 d . . . . .
H61 H -0.652121 0.496887 0.478074 0.065 Uiso 1 1 calc R U . . .
C62 C -0.4667(11) 0.53096(14) 0.5119(3) 0.046(2) Uani 1 1 d . . . . .
H62 H -0.586819 0.544137 0.510731 0.056 Uiso 1 1 calc R U . . .
C63 C -0.2154(10) 0.63946(12) 0.4762(3) 0.0232(13) Uani 1 1 d . . . . .
H63 H -0.096990 0.627142 0.491048 0.028 Uiso 1 1 calc R U . . .
C64 C -0.2146(12) 0.65155(12) 0.4222(3) 0.0267(14) Uani 1 1 d . . . . .
H64 H -0.098399 0.647452 0.400246 0.032 Uiso 1 1 calc R U . . .
C65 C -0.3876(10) 0.66974(13) 0.4013(3) 0.0280(15) Uani 1 1 d . . . . .
H65 H -0.391847 0.678122 0.364476 0.034 Uiso 1 1 calc R U . . .
C66 C -0.5534(11) 0.67556(12) 0.4344(3) 0.0302(15) Uani 1 1 d . . . . .
H66 H -0.672237 0.688085 0.420866 0.036 Uiso 1 1 calc R U . . .
C67 C -0.5432(10) 0.66279(12) 0.4878(3) 0.0254(13) Uani 1 1 d . . . . .
H67 H -0.656155 0.666970 0.510773 0.030 Uiso 1 1 calc R U . . .
C68 C -0.4462(10) 0.58700(11) 0.6810(3) 0.0238(13) Uani 1 1 d . . . . .
H68 H -0.581538 0.582622 0.657935 0.029 Uiso 1 1 calc R U . . .
C69 C -0.4026(11) 0.57458(12) 0.7343(3) 0.0277(14) Uani 1 1 d . . . . .
H69 H -0.508412 0.562124 0.747810 0.033 Uiso 1 1 calc R U . . .
C70 C -0.2059(11) 0.58023(13) 0.7678(3) 0.0289(15) Uani 1 1 d . . . . .
H70 H -0.174860 0.571975 0.804817 0.035 Uiso 1 1 calc R U . . .
C71 C -0.0534(12) 0.59823(12) 0.7466(3) 0.0282(14) Uani 1 1 d . . . . .
H71 H 0.086054 0.602092 0.768192 0.034 Uiso 1 1 calc R U . . .
C72 C -0.1095(10) 0.61037(12) 0.6934(3) 0.0264(14) Uani 1 1 d . . . . .
H72 H -0.006532 0.623040 0.679194 0.032 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O1 1.940(4) . ?
Cu1 O3 1.941(4) . ?
Cu1 N2 2.023(5) . ?
Cu1 N1 2.031(5) . ?
Cu1 O5 2.263(4) . ?
Cu2 O6 1.934(4) . ?
Cu2 O8 1.945(4) . ?
Cu2 N3 2.025(5) . ?
Cu2 N4 2.028(5) . ?
Cu2 O10 2.267(4) . ?
Cu3 O11 1.947(4) . ?
Cu3 O13 1.951(4) . ?
Cu3 N6 2.017(5) . ?
Cu3 N5 2.018(5) . ?
Cu3 O15 2.243(4) . ?
F1 C4 1.358(7) . ?
F2 C11 1.367(7) . ?
F3 C28 1.363(7) . ?
F4 C35 1.357(7) . ?
F5 C52 1.354(7) . ?
F6 C59 1.361(7) . ?
O1 C1 1.287(7) . ?
O2 C1 1.248(6) . ?
O3 C8 1.286(7) . ?
O4 C8 1.247(7) . ?
O5 H5W 0.82(3) . ?
O5 H5T 0.83(3) . ?
O6 C25 1.293(7) . ?
O7 C25 1.234(7) . ?
O8 C32 1.275(7) . ?
O9 C32 1.256(7) . ?
O10 H10W 0.83(3) . ?
O10 H10T 0.83(3) . ?
O11 C49 1.283(7) . ?
O12 C49 1.245(7) . ?
O13 C56 1.277(7) . ?
O14 C56 1.251(7) . ?
O15 H15W 0.84(3) . ?
O15 H15T 0.83(3) . ?
N1 C19 1.342(7) . ?
N1 C15 1.355(7) . ?
N2 C20 1.346(7) . ?
N2 C24 1.347(8) . ?
N3 C43 1.333(7) . ?
N3 C39 1.348(7) . ?
N4 C48 1.338(7) . ?
N4 C44 1.353(7) . ?
N5 C67 1.340(7) . ?
N5 C63 1.349(7) . ?
N6 C72 1.341(7) . ?
N6 C68 1.349(7) . ?
C1 C2 1.517(8) . ?
C2 C7 1.379(8) . ?
C2 C3 1.393(8) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(8) . ?
C5 C6 1.375(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.515(8) . ?
C9 C10 1.387(8) . ?
C9 C14 1.388(8) . ?
C10 C11 1.376(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(8) . ?
C12 C13 1.385(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.387(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.392(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.377(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.513(8) . ?
C26 C27 1.388(8) . ?
C26 C31 1.391(8) . ?
C27 C28 1.367(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(8) . ?
C29 C30 1.383(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.519(8) . ?
C33 C34 1.379(8) . ?
C33 C38 1.384(7) . ?
C34 C35 1.377(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(8) . ?
C36 C37 1.386(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.396(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.375(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.508(8) . ?
C50 C55 1.375(8) . ?
C50 C51 1.388(8) . ?
C51 C52 1.376(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(9) . ?
C53 C54 1.368(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(9) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.516(8) . ?
C57 C62 1.363(9) . ?
C57 C58 1.376(8) . ?
C58 C59 1.377(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.363(10) . ?
C60 C61 1.375(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(9) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.392(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(9) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.377(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.379(9) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

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
O1 Cu1 O3 175.75(17) . . ?
O1 Cu1 N2 91.66(18) . . ?
O3 Cu1 N2 90.17(18) . . ?
O1 Cu1 N1 88.35(18) . . ?
O3 Cu1 N1 90.82(18) . . ?
N2 Cu1 N1 165.68(19) . . ?
O1 Cu1 O5 90.99(16) . . ?
O3 Cu1 O5 84.93(16) . . ?
N2 Cu1 O5 99.47(18) . . ?
N1 Cu1 O5 94.85(19) . . ?
O6 Cu2 O8 176.04(17) . . ?
O6 Cu2 N3 89.97(18) . . ?
O8 Cu2 N3 91.48(19) . . ?
O6 Cu2 N4 91.02(18) . . ?
O8 Cu2 N4 88.48(18) . . ?
N3 Cu2 N4 165.74(19) . . ?
O6 Cu2 O10 84.76(15) . . ?
O8 Cu2 O10 91.37(16) . . ?
N3 Cu2 O10 99.41(18) . . ?
N4 Cu2 O10 94.84(18) . . ?
O11 Cu3 O13 178.89(17) . . ?
O11 Cu3 N6 90.23(18) . . ?
O13 Cu3 N6 89.84(18) . . ?
O11 Cu3 N5 89.79(18) . . ?
O13 Cu3 N5 89.92(18) . . ?
N6 Cu3 N5 168.52(19) . . ?
O11 Cu3 O15 90.42(17) . . ?
O13 Cu3 O15 90.67(17) . . ?
N6 Cu3 O15 95.8(2) . . ?
N5 Cu3 O15 95.7(2) . . ?
C1 O1 Cu1 120.5(4) . . ?
C8 O3 Cu1 120.7(4) . . ?
Cu1 O5 H5W 123(4) . . ?
Cu1 O5 H5T 129(4) . . ?
H5W O5 H5T 107(5) . . ?
C25 O6 Cu2 121.2(4) . . ?
C32 O8 Cu2 120.5(4) . . ?
Cu2 O10 H10W 123(4) . . ?
Cu2 O10 H10T 126(4) . . ?
H10W O10 H10T 110(5) . . ?
C49 O11 Cu3 120.1(4) . . ?
C56 O13 Cu3 119.5(4) . . ?
Cu3 O15 H15W 124(5) . . ?
Cu3 O15 H15T 128(5) . . ?
H15W O15 H15T 106(5) . . ?
C19 N1 C15 118.8(5) . . ?
C19 N1 Cu1 120.5(4) . . ?
C15 N1 Cu1 120.7(4) . . ?
C20 N2 C24 117.6(5) . . ?
C20 N2 Cu1 121.3(4) . . ?
C24 N2 Cu1 121.2(4) . . ?
C43 N3 C39 118.4(5) . . ?
C43 N3 Cu2 121.6(4) . . ?
C39 N3 Cu2 120.0(4) . . ?
C48 N4 C44 117.9(5) . . ?
C48 N4 Cu2 121.7(4) . . ?
C44 N4 Cu2 120.4(4) . . ?
C67 N5 C63 119.0(5) . . ?
C67 N5 Cu3 121.8(4) . . ?
C63 N5 Cu3 119.2(4) . . ?
C72 N6 C68 117.9(5) . . ?
C72 N6 Cu3 120.5(4) . . ?
C68 N6 Cu3 121.6(4) . . ?
O2 C1 O1 126.2(5) . . ?
O2 C1 C2 119.1(5) . . ?
O1 C1 C2 114.7(5) . . ?
C7 C2 C3 120.4(5) . . ?
C7 C2 C1 119.7(5) . . ?
C3 C2 C1 119.8(5) . . ?
C4 C3 C2 118.2(6) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
F1 C4 C3 119.4(6) . . ?
F1 C4 C5 117.7(6) . . ?
C3 C4 C5 122.9(6) . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.6(6) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O4 C8 O3 125.8(6) . . ?
O4 C8 C9 120.3(5) . . ?
O3 C8 C9 113.9(5) . . ?
C10 C9 C14 120.1(5) . . ?
C10 C9 C8 119.1(5) . . ?
C14 C9 C8 120.6(5) . . ?
C11 C10 C9 117.9(5) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
F2 C11 C10 118.7(5) . . ?
F2 C11 C12 117.6(5) . . ?
C10 C11 C12 123.7(6) . . ?
C11 C12 C13 117.5(6) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C12 C13 C14 120.5(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.3(5) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N1 C15 C16 122.0(6) . . ?
N1 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C15 C16 C17 118.2(6) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 118.2(6) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
N1 C19 C18 122.6(6) . . ?
N1 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
N2 C20 C21 122.5(6) . . ?
N2 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 119.5(6) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 118.5(6) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 118.5(6) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
N2 C24 C23 123.5(6) . . ?
N2 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
O7 C25 O6 125.7(5) . . ?
O7 C25 C26 120.3(5) . . ?
O6 C25 C26 113.9(5) . . ?
C27 C26 C31 119.6(5) . . ?
C27 C26 C25 119.2(5) . . ?
C31 C26 C25 121.2(5) . . ?
C28 C27 C26 118.7(6) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
F3 C28 C27 119.4(6) . . ?
F3 C28 C29 117.3(5) . . ?
C27 C28 C29 123.3(6) . . ?
C28 C29 C30 117.6(6) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 H29 121.2 . . ?
C29 C30 C31 120.7(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 120.1(6) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
O9 C32 O8 126.4(5) . . ?
O9 C32 C33 118.5(5) . . ?
O8 C32 C33 115.2(5) . . ?
C34 C33 C38 120.2(5) . . ?
C34 C33 C32 120.5(5) . . ?
C38 C33 C32 119.3(5) . . ?
C33 C34 C35 118.6(6) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
F4 C35 C34 120.0(5) . . ?
F4 C35 C36 117.0(5) . . ?
C34 C35 C36 123.0(6) . . ?
C37 C36 C35 117.6(6) . . ?
C37 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
C36 C37 C38 120.4(6) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 120.2(6) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
N3 C39 C40 122.4(5) . . ?
N3 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C42 C41 C40 118.2(6) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
C43 C42 C41 120.0(6) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
N3 C43 C42 122.4(6) . . ?
N3 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
N4 C44 C45 122.4(6) . . ?
N4 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C46 C45 C44 119.5(6) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 118.8(6) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 118.4(6) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
N4 C48 C47 122.8(6) . . ?
N4 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
O12 C49 O11 125.6(6) . . ?
O12 C49 C50 118.7(5) . . ?
O11 C49 C50 115.7(5) . . ?
C55 C50 C51 119.6(6) . . ?
C55 C50 C49 120.5(5) . . ?
C51 C50 C49 119.9(5) . . ?
C52 C51 C50 117.9(6) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
F5 C52 C53 117.3(6) . . ?
F5 C52 C51 119.0(6) . . ?
C53 C52 C51 123.7(6) . . ?
C54 C53 C52 117.4(6) . . ?
C54 C53 H53 121.3 . . ?
C52 C53 H53 121.3 . . ?
C53 C54 C55 120.7(6) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C50 C55 C54 120.7(6) . . ?
C50 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
O14 C56 O13 126.0(6) . . ?
O14 C56 C57 118.5(5) . . ?
O13 C56 C57 115.5(5) . . ?
C62 C57 C58 119.3(6) . . ?
C62 C57 C56 120.3(6) . . ?
C58 C57 C56 120.3(6) . . ?
C57 C58 C59 118.2(6) . . ?
C57 C58 H58 120.9 . . ?
C59 C58 H58 120.9 . . ?
F6 C59 C60 117.0(6) . . ?
F6 C59 C58 119.0(6) . . ?
C60 C59 C58 124.0(6) . . ?
C59 C60 C61 117.0(6) . . ?
C59 C60 H60 121.5 . . ?
C61 C60 H60 121.5 . . ?
C60 C61 C62 120.1(6) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C57 C62 C61 121.3(6) . . ?
C57 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
N5 C63 C64 121.8(6) . . ?
N5 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C63 C64 C65 118.5(6) . . ?
C63 C64 H64 120.8 . . ?
C65 C64 H64 120.8 . . ?
C66 C65 C64 119.6(6) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C67 C66 C65 118.8(6) . . ?
C67 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
N5 C67 C66 122.3(6) . . ?
N5 C67 H67 118.9 . . ?
C66 C67 H67 118.9 . . ?
N6 C68 C69 121.8(6) . . ?
N6 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C70 C69 C68 119.9(6) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 118.7(7) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.6 . . ?
C72 C71 C70 118.3(7) . . ?
C72 C71 H71 120.9 . . ?
C70 C71 H71 120.9 . . ?
N6 C72 C71 123.3(6) . . ?
N6 C72 H72 118.3 . . ?
C71 C72 H72 118.3 . . ?

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 O1 C1 O2 17.5(8) . . . . ?
Cu1 O1 C1 C2 -161.3(4) . . . . ?
O2 C1 C2 C7 -155.4(6) . . . . ?
O1 C1 C2 C7 23.5(8) . . . . ?
O2 C1 C2 C3 21.9(8) . . . . ?
O1 C1 C2 C3 -159.2(5) . . . . ?
C7 C2 C3 C4 -1.7(9) . . . . ?
C1 C2 C3 C4 -179.0(6) . . . . ?
C2 C3 C4 F1 -177.1(5) . . . . ?
C2 C3 C4 C5 2.3(10) . . . . ?
F1 C4 C5 C6 179.0(6) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C7 -2.2(10) . . . . ?
C3 C2 C7 C6 -0.7(9) . . . . ?
C1 C2 C7 C6 176.6(6) . . . . ?
C5 C6 C7 C2 2.7(10) . . . . ?
Cu1 O3 C8 O4 17.5(8) . . . . ?
Cu1 O3 C8 C9 -162.4(4) . . . . ?
O4 C8 C9 C10 19.6(9) . . . . ?
O3 C8 C9 C10 -160.5(6) . . . . ?
O4 C8 C9 C14 -157.3(6) . . . . ?
O3 C8 C9 C14 22.6(8) . . . . ?
C14 C9 C10 C11 -1.1(9) . . . . ?
C8 C9 C10 C11 -178.0(6) . . . . ?
C9 C10 C11 F2 -179.8(6) . . . . ?
C9 C10 C11 C12 1.5(10) . . . . ?
F2 C11 C12 C13 -179.3(6) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
C11 C12 C13 C14 -0.7(10) . . . . ?
C10 C9 C14 C13 -0.2(10) . . . . ?
C8 C9 C14 C13 176.7(6) . . . . ?
C12 C13 C14 C9 1.1(10) . . . . ?
C19 N1 C15 C16 1.6(8) . . . . ?
Cu1 N1 C15 C16 -175.7(4) . . . . ?
N1 C15 C16 C17 -0.3(9) . . . . ?
C15 C16 C17 C18 -0.8(9) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C15 N1 C19 C18 -1.9(8) . . . . ?
Cu1 N1 C19 C18 175.5(4) . . . . ?
C17 C18 C19 N1 0.9(9) . . . . ?
C24 N2 C20 C21 -2.1(8) . . . . ?
Cu1 N2 C20 C21 176.6(4) . . . . ?
N2 C20 C21 C22 2.2(9) . . . . ?
C20 C21 C22 C23 -0.2(9) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
C20 N2 C24 C23 0.2(9) . . . . ?
Cu1 N2 C24 C23 -178.6(4) . . . . ?
C22 C23 C24 N2 1.6(9) . . . . ?
Cu2 O6 C25 O7 -15.3(8) . . . . ?
Cu2 O6 C25 C26 161.8(4) . . . . ?
O7 C25 C26 C27 -21.6(9) . . . . ?
O6 C25 C26 C27 161.1(5) . . . . ?
O7 C25 C26 C31 157.7(6) . . . . ?
O6 C25 C26 C31 -19.6(8) . . . . ?
C31 C26 C27 C28 -0.5(9) . . . . ?
C25 C26 C27 C28 178.8(6) . . . . ?
C26 C27 C28 F3 -179.9(5) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
F3 C28 C29 C30 179.6(5) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C28 C29 C30 C31 1.2(10) . . . . ?
C29 C30 C31 C26 -2.5(10) . . . . ?
C27 C26 C31 C30 2.1(9) . . . . ?
C25 C26 C31 C30 -177.1(6) . . . . ?
Cu2 O8 C32 O9 -18.3(8) . . . . ?
Cu2 O8 C32 C33 161.3(4) . . . . ?
O9 C32 C33 C34 -22.4(9) . . . . ?
O8 C32 C33 C34 157.9(6) . . . . ?
O9 C32 C33 C38 154.8(6) . . . . ?
O8 C32 C33 C38 -24.8(8) . . . . ?
C38 C33 C34 C35 0.9(10) . . . . ?
C32 C33 C34 C35 178.2(6) . . . . ?
C33 C34 C35 F4 177.0(6) . . . . ?
C33 C34 C35 C36 -0.7(10) . . . . ?
F4 C35 C36 C37 -178.2(6) . . . . ?
C34 C35 C36 C37 -0.5(10) . . . . ?
C35 C36 C37 C38 1.4(10) . . . . ?
C34 C33 C38 C37 -0.1(10) . . . . ?
C32 C33 C38 C37 -177.4(6) . . . . ?
C36 C37 C38 C33 -1.1(10) . . . . ?
C43 N3 C39 C40 -0.6(8) . . . . ?
Cu2 N3 C39 C40 178.6(4) . . . . ?
N3 C39 C40 C41 -0.8(9) . . . . ?
C39 C40 C41 C42 1.4(9) . . . . ?
C40 C41 C42 C43 -0.8(9) . . . . ?
C39 N3 C43 C42 1.3(9) . . . . ?
Cu2 N3 C43 C42 -177.8(5) . . . . ?
C41 C42 C43 N3 -0.7(9) . . . . ?
C48 N4 C44 C45 2.1(8) . . . . ?
Cu2 N4 C44 C45 -174.9(4) . . . . ?
N4 C44 C45 C46 -1.1(9) . . . . ?
C44 C45 C46 C47 -0.7(9) . . . . ?
C45 C46 C47 C48 1.5(9) . . . . ?
C44 N4 C48 C47 -1.3(8) . . . . ?
Cu2 N4 C48 C47 175.7(4) . . . . ?
C46 C47 C48 N4 -0.5(9) . . . . ?
Cu3 O11 C49 O12 -11.8(8) . . . . ?
Cu3 O11 C49 C50 166.1(4) . . . . ?
O12 C49 C50 C55 -179.6(6) . . . . ?
O11 C49 C50 C55 2.3(9) . . . . ?
O12 C49 C50 C51 -1.7(9) . . . . ?
O11 C49 C50 C51 -179.8(6) . . . . ?
C55 C50 C51 C52 -1.4(10) . . . . ?
C49 C50 C51 C52 -179.3(6) . . . . ?
C50 C51 C52 F5 -178.8(6) . . . . ?
C50 C51 C52 C53 1.3(11) . . . . ?
F5 C52 C53 C54 179.3(7) . . . . ?
C51 C52 C53 C54 -0.8(12) . . . . ?
C52 C53 C54 C55 0.4(12) . . . . ?
C51 C50 C55 C54 1.1(11) . . . . ?
C49 C50 C55 C54 179.0(6) . . . . ?
C53 C54 C55 C50 -0.6(12) . . . . ?
Cu3 O13 C56 O14 -13.6(8) . . . . ?
Cu3 O13 C56 C57 166.7(4) . . . . ?
O14 C56 C57 C62 -179.8(6) . . . . ?
O13 C56 C57 C62 -0.1(9) . . . . ?
O14 C56 C57 C58 -0.2(9) . . . . ?
O13 C56 C57 C58 179.4(6) . . . . ?
C62 C57 C58 C59 -1.2(10) . . . . ?
C56 C57 C58 C59 179.2(6) . . . . ?
C57 C58 C59 F6 -179.5(6) . . . . ?
C57 C58 C59 C60 2.0(11) . . . . ?
F6 C59 C60 C61 -179.0(7) . . . . ?
C58 C59 C60 C61 -0.5(12) . . . . ?
C59 C60 C61 C62 -1.6(12) . . . . ?
C58 C57 C62 C61 -0.8(11) . . . . ?
C56 C57 C62 C61 178.7(7) . . . . ?
C60 C61 C62 C57 2.3(12) . . . . ?
C67 N5 C63 C64 -1.9(9) . . . . ?
Cu3 N5 C63 C64 177.5(4) . . . . ?
N5 C63 C64 C65 0.6(9) . . . . ?
C63 C64 C65 C66 0.6(9) . . . . ?
C64 C65 C66 C67 -0.5(9) . . . . ?
C63 N5 C67 C66 2.0(9) . . . . ?
Cu3 N5 C67 C66 -177.4(4) . . . . ?
C65 C66 C67 N5 -0.8(9) . . . . ?
C72 N6 C68 C69 1.9(8) . . . . ?
Cu3 N6 C68 C69 -176.6(4) . . . . ?
N6 C68 C69 C70 -1.2(9) . . . . ?
C68 C69 C70 C71 -0.8(9) . . . . ?
C69 C70 C71 C72 2.0(9) . . . . ?
C68 N6 C72 C71 -0.6(9) . . . . ?
Cu3 N6 C72 C71 178.0(5) . . . . ?
C70 C71 C72 N6 -1.4(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5W O4 . . 1_455 2.880(6) 0.825 2.064 170.4 no
O5 H5T O2 . . 1_455 2.749(6) 0.829 1.929 169.6 no
O10 H10W O9 . . 1_455 2.747(6) 0.832 1.916 177.4 no
O10 H10T O7 . . 1_455 2.883(6) 0.827 2.063 171.6 no
O15 H15W O14 . . 1_455 2.740(6) 0.836 1.908 173.2 no
O15 H15T O12 . . 1_455 2.745(6) 0.833 1.919 171.0 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_crystal3_240K
_database_code_depnum_ccdc_archive 'CCDC 1968686'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C120 H90 Cu5 F20 N10 O25'
_chemical_formula_moiety         'C120 H90 Cu5 F20 N10 O25'
_chemical_formula_weight         2769.78
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   49.8786(15)
_cell_length_b                   6.11641(18)
_cell_length_c                   40.4687(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.524(2)
_cell_angle_gamma                90.0000
_cell_volume                     11636.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11441
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      68.17
_cell_measurement_temperature    240
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5620.00
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.821

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      240
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            58302
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_theta_max         68.214
_diffrn_reflns_theta_min         3.438
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10643
_reflns_number_gt                3460
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1484
_refine_ls_number_restraints     91
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10643
_refine_ls_number_parameters     844
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.006
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.24526(16) 0.250000 0.0416(4) Uani 1 2 d S T P . .
Cu2 Cu 0.59866(2) 0.72634(11) 0.45098(3) 0.0451(2) Uani 1 1 d . . . . .
Cu3 Cu 0.70228(2) 0.25744(12) 0.64904(2) 0.0429(3) Uani 1 1 d . . . . .
F1 F 0.66252(9) 0.2418(7) 0.24670(14) 0.138(2) Uani 1 1 d . . . . .
F2 F 0.64999(10) -0.1456(9) 0.26532(15) 0.162(2) Uani 1 1 d . . . . .
F3 F 0.76042(9) 0.6805(8) 0.44399(15) 0.160(2) Uani 1 1 d . . . . .
F4A F 0.73602(12) 0.9963(10) 0.4693(2) 0.170(4) Uani 0.693(9) 1 d . U P A 1
F4B F 0.7397(3) 0.302(3) 0.4382(6) 0.197(11) Uani 0.307(9) 1 d . . P A 2
F5 F 0.43447(11) 0.6334(11) 0.44867(19) 0.215(3) Uani 1 1 d . . . . .
F6A F 0.4611(2) 0.2488(18) 0.4661(4) 0.243(9) Uani 0.535(12) 1 d D . P B 1
F6B F 0.4580(4) 0.964(3) 0.4221(4) 0.238(9) Uiso 0.465(12) 1 d D . P B 2
F7 F 0.86595(9) 0.2648(7) 0.64857(14) 0.142(2) Uani 1 1 d . . . . .
F8 F 0.85305(11) -0.1206(9) 0.66630(16) 0.169(2) Uani 1 1 d . . . . .
F9 F 0.54197(9) 0.2059(8) 0.65918(14) 0.146(2) Uani 1 1 d . . . . .
F10 F 0.56657(13) 0.5243(11) 0.6355(2) 0.250(4) Uani 1 1 d . . . . .
O1 O 0.54074(7) 0.2553(6) 0.25952(10) 0.0481(12) Uani 1 1 d . . . . .
O2 O 0.54557(8) -0.1052(6) 0.25342(10) 0.0590(12) Uani 1 1 d . . . . .
O3 O 0.500000 0.6213(9) 0.250000 0.0572(17) Uani 1 2 d DS T P . .
H1 H 0.5147(7) 0.691(8) 0.2526(16) 0.086 Uiso 1 1 d D U . . .
O4 O 0.63934(8) 0.7237(6) 0.45864(11) 0.0540(12) Uani 1 1 d . . . . .
O5 O 0.64077(9) 0.3708(7) 0.44592(11) 0.0722(14) Uani 1 1 d . . . . .
O6 O 0.55783(8) 0.7187(6) 0.44361(10) 0.0528(12) Uani 1 1 d . . . . .
O7 O 0.55723(10) 0.3633(7) 0.45553(12) 0.0800(15) Uani 1 1 d . . . . .
O8 O 0.59858(9) 1.0940(5) 0.44975(11) 0.0651(11) Uani 1 1 d D . . . .
H2 H 0.61107(7) 1.183(4) 0.4494(2) 0.098 Uiso 1 1 d D U . . .
H5 H 0.58498(7) 1.169(5) 0.4512(2) 0.098 Uiso 1 1 d D U . . .
O9 O 0.74324(8) 0.2682(6) 0.65747(10) 0.0502(12) Uani 1 1 d . . . . .
O10 O 0.74863(9) -0.0880(7) 0.65241(11) 0.0638(13) Uani 1 1 d . . . . .
O11 O 0.66128(8) 0.2584(6) 0.64041(10) 0.0529(12) Uani 1 1 d . . . . .
O12 O 0.66029(9) -0.0945(7) 0.65276(11) 0.0657(13) Uani 1 1 d . . . . .
O13 O 0.70272(8) 0.6291(6) 0.64853(10) 0.0597(12) Uani 1 1 d D . . . .
H6 H 0.69147(7) 0.715(5) 0.65389(19) 0.090 Uiso 1 1 d D U . . .
H13 H 0.71683(7) 0.714(5) 0.64976(19) 0.090 Uiso 1 1 d D U . . .
N1 N 0.50527(9) 0.2037(8) 0.30154(12) 0.0422(13) Uani 1 1 d . . . . .
N2 N 0.59101(9) 0.6890(9) 0.39938(12) 0.0454(13) Uani 1 1 d . . . . .
N3 N 0.60665(10) 0.7085(8) 0.50322(13) 0.0469(14) Uani 1 1 d . . . . .
N4 N 0.69586(9) 0.2251(8) 0.59727(12) 0.0422(13) Uani 1 1 d . . . . .
N5 N 0.70872(9) 0.2186(8) 0.70060(13) 0.0419(13) Uani 1 1 d . . . . .
C1 C 0.55461(13) 0.0862(11) 0.25587(16) 0.0430(16) Uani 1 1 d . . . . .
C2 C 0.58382(13) 0.1338(10) 0.25481(16) 0.0495(17) Uani 1 1 d . . . . .
C3 C 0.59192(14) 0.3299(11) 0.24739(18) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.578863 0.444956 0.244705 0.092 Uiso 1 1 calc R U . . .
C4 C 0.61750(16) 0.3811(12) 0.2433(2) 0.093(3) Uani 1 1 d . . . . .
H4 H 0.621640 0.521506 0.236832 0.112 Uiso 1 1 calc R U . . .
C5 C 0.63651(17) 0.2109(14) 0.2493(2) 0.085(3) Uani 1 1 d . . . . .
C6 C 0.62974(15) 0.0129(13) 0.2584(2) 0.079(2) Uani 1 1 d . . . . .
C7 C 0.60333(14) -0.0304(11) 0.26048(17) 0.075(2) Uani 1 1 d . . . . .
H7 H 0.598734 -0.172225 0.265760 0.090 Uiso 1 1 calc R U . . .
C8 C 0.49616(12) 0.3596(10) 0.31866(18) 0.0542(18) Uani 1 1 d . . . . .
H8 H 0.486795 0.482504 0.306075 0.065 Uiso 1 1 calc R U . . .
C9 C 0.50008(14) 0.3461(11) 0.35457(19) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.493227 0.456049 0.365890 0.079 Uiso 1 1 calc R U . . .
C10 C 0.51389(14) 0.1718(12) 0.37222(18) 0.0634(19) Uani 1 1 d . . . . .
H10 H 0.517233 0.160080 0.396434 0.076 Uiso 1 1 calc R U . . .
C11 C 0.52331(13) 0.0080(11) 0.35496(19) 0.0606(19) Uani 1 1 d . . . . .
H11 H 0.532669 -0.116360 0.367049 0.073 Uiso 1 1 calc R U . . .
C12 C 0.51853(12) 0.0333(10) 0.31969(18) 0.0539(18) Uani 1 1 d . . . . .
H12 H 0.525044 -0.076299 0.307949 0.065 Uiso 1 1 calc R U . . .
C13 C 0.65096(14) 0.5542(12) 0.45130(16) 0.0508(19) Uani 1 1 d . . . . .
C14 C 0.68051(13) 0.5929(10) 0.44991(17) 0.0540(17) Uani 1 1 d . U . . .
C15 C 0.69424(14) 0.7881(12) 0.4583(2) 0.091(2) Uani 1 1 d . U . . .
H15 H 0.685356 0.906702 0.465221 0.109 Uiso 1 1 calc R U . . .
C16 C 0.72081(15) 0.8105(14) 0.4566(2) 0.111(2) Uani 1 1 d . U . . .
H16B H 0.730384 0.943997 0.463508 0.133 Uiso 0.307(9) 1 calc R U P A 2
C17 C 0.73408(18) 0.6481(16) 0.4454(2) 0.105(2) Uani 1 1 d . U . . .
C18 C 0.72158(16) 0.4578(14) 0.4378(2) 0.093(2) Uani 1 1 d . U . . .
H18A H 0.731093 0.342749 0.430951 0.112 Uiso 0.693(9) 1 calc R U P A 1
C19 C 0.69436(14) 0.4211(11) 0.43953(18) 0.077(2) Uani 1 1 d . U . . .
H19 H 0.685594 0.283615 0.433843 0.093 Uiso 1 1 calc R U . . .
C20 C 0.54597(14) 0.5450(12) 0.44925(16) 0.0513(18) Uani 1 1 d . . . . .
C21 C 0.51628(17) 0.5570(13) 0.4493(2) 0.081(2) Uani 1 1 d . U . . .
C22 F 0.50217(14) 0.7591(11) 0.44114(19) 0.204(2) Uani 1 1 d . U . . .
H22 H 0.511556 0.878127 0.435170 0.244 Uiso 1 1 calc R U . . .
C23 C 0.4717(2) 0.790(2) 0.4418(3) 0.168(3) Uani 1 1 d D U . . .
H23A H 0.462031 0.924380 0.437768 0.201 Uiso 0.535(12) 1 calc R U P B 1
C24 C 0.46146(19) 0.616(2) 0.4482(3) 0.134(3) Uani 1 1 d . U . . .
C25 C 0.47355(19) 0.4167(17) 0.4562(3) 0.120(3) Uani 1 1 d D U . . .
H25B H 0.463394 0.298319 0.461019 0.144 Uiso 0.465(12) 1 calc R U P B 2
C26 C 0.50196(17) 0.3921(15) 0.4572(2) 0.099(2) Uani 1 1 d . U . . .
H26 H 0.511029 0.256282 0.463672 0.14(3) Uiso 1 1 calc R . . . .
C27 C 0.59854(12) 0.8392(10) 0.38041(19) 0.0565(19) Uani 1 1 d . . . . .
H27 H 0.608422 0.963745 0.391775 0.068 Uiso 1 1 calc R U . . .
C28 C 0.59246(14) 0.8194(12) 0.34485(18) 0.0614(19) Uani 1 1 d . . . . .
H28 H 0.597768 0.931542 0.332407 0.074 Uiso 1 1 calc R U . . .
C29 C 0.57875(13) 0.6385(12) 0.32733(17) 0.064(2) Uani 1 1 d . . . . .
H29 H 0.574624 0.623138 0.303023 0.076 Uiso 1 1 calc R U . . .
C30 C 0.57122(13) 0.4790(11) 0.34679(19) 0.0613(19) Uani 1 1 d . . . . .
H30 H 0.561833 0.351470 0.335929 0.074 Uiso 1 1 calc R U . . .
C31 C 0.57766(12) 0.5097(10) 0.38239(17) 0.0513(17) Uani 1 1 d . . . . .
H31 H 0.572472 0.400181 0.395398 0.062 Uiso 1 1 calc R U . . .
C32 C 0.59793(13) 0.8657(10) 0.5200(2) 0.0592(19) Uani 1 1 d . . . . .
H32 H 0.586895 0.980560 0.506882 0.071 Uiso 1 1 calc R U . . .
C33 C 0.60448(15) 0.8667(12) 0.5563(2) 0.069(2) Uani 1 1 d . . . . .
H33 H 0.597938 0.979842 0.567362 0.083 Uiso 1 1 calc R U . . .
C34 C 0.62034(15) 0.7032(14) 0.57517(19) 0.069(2) Uani 1 1 d . . . . .
H34 H 0.625575 0.703217 0.599749 0.083 Uiso 1 1 calc R U . . .
C35 C 0.62878(13) 0.5370(12) 0.5584(2) 0.067(2) Uani 1 1 d . . . . .
H35 H 0.639248 0.418296 0.571017 0.080 Uiso 1 1 calc R U . . .
C36 C 0.62160(13) 0.5471(10) 0.52240(19) 0.0576(19) Uani 1 1 d . . . . .
H36 H 0.627652 0.433330 0.510940 0.069 Uiso 1 1 calc R U . . .
C37 C 0.75708(14) 0.1006(12) 0.65465(16) 0.0519(18) Uani 1 1 d . . . . .
C38 C 0.78620(13) 0.1465(11) 0.65386(15) 0.0506(17) Uani 1 1 d . . . . .
C39 C 0.79427(15) 0.3514(12) 0.64638(19) 0.087(2) Uani 1 1 d . . . . .
H39 H 0.781065 0.466023 0.642965 0.104 Uiso 1 1 calc R U . . .
C40 C 0.82128(19) 0.4001(17) 0.6435(3) 0.141(4) Uani 1 1 d . . . . .
H40 H 0.825924 0.540856 0.637827 0.169 Uiso 1 1 calc R U . . .
C41 C 0.83905(19) 0.2396(17) 0.6492(3) 0.108(3) Uani 1 1 d . . . . .
C42 C 0.83314(17) 0.0365(15) 0.6573(2) 0.094(3) Uani 1 1 d . . . . .
C43 C 0.80623(14) -0.0143(11) 0.65988(17) 0.075(2) Uani 1 1 d . . . . .
H43 H 0.802212 -0.156668 0.665643 0.090 Uiso 1 1 calc R U . . .
C44 C 0.64965(14) 0.0884(12) 0.64804(17) 0.0533(19) Uani 1 1 d . . . . .
C45 C 0.62061(13) 0.1236(12) 0.65063(16) 0.0506(17) Uani 1 1 d . . . . .
C46 C 0.60765(16) 0.3107(14) 0.6433(2) 0.101(3) Uani 1 1 d . . . . .
H46 H 0.616064 0.429364 0.635738 0.13(3) Uiso 1 1 calc R . . . .
C47 C 0.5814(2) 0.3310(15) 0.6470(3) 0.128(4) Uani 1 1 d . . . . .
C48 C 0.56788(17) 0.1713(17) 0.6566(2) 0.097(3) Uani 1 1 d . . . . .
C49 C 0.57940(19) -0.0312(15) 0.6641(2) 0.118(3) Uani 1 1 d . . . . .
H49 H 0.570406 -0.148984 0.671049 0.141 Uiso 1 1 calc R U . . .
C50 C 0.60686(18) -0.0444(11) 0.6602(2) 0.099(3) Uani 1 1 d . . . . .
H50 H 0.616173 -0.180355 0.664693 0.118 Uiso 1 1 calc R U . . .
C51 C 0.70532(13) 0.3780(10) 0.57960(19) 0.0560(19) Uani 1 1 d . . . . .
H51 H 0.716326 0.494990 0.592098 0.067 Uiso 1 1 calc R U . . .
C52 C 0.69934(14) 0.3672(12) 0.5442(2) 0.068(2) Uani 1 1 d . . . . .
H52 H 0.705843 0.477562 0.532599 0.082 Uiso 1 1 calc R U . . .
C53 C 0.68392(15) 0.1962(13) 0.52558(18) 0.067(2) Uani 1 1 d . . . . .
H53 H 0.679485 0.188847 0.501135 0.081 Uiso 1 1 calc R U . . .
C54 C 0.67493(13) 0.0341(11) 0.54331(19) 0.062(2) Uani 1 1 d . . . . .
H54 H 0.664797 -0.087663 0.531247 0.074 Uiso 1 1 calc R U . . .
C55 C 0.68119(12) 0.0550(9) 0.57938(18) 0.0505(17) Uani 1 1 d . . . . .
H55 H 0.674923 -0.053812 0.591502 0.061 Uiso 1 1 calc R U . . .
C56 C 0.69988(12) 0.3691(10) 0.71898(17) 0.0534(18) Uani 1 1 d . . . . .
H56 H 0.690425 0.494639 0.707415 0.064 Uiso 1 1 calc R U . . .
C57 C 0.70430(13) 0.3443(11) 0.75427(18) 0.0595(19) Uani 1 1 d . . . . .
H57 H 0.698238 0.452379 0.766707 0.071 Uiso 1 1 calc R U . . .
C58 C 0.71777(13) 0.1582(11) 0.77101(17) 0.0559(18) Uani 1 1 d . . . . .
H58 H 0.721233 0.139397 0.795137 0.067 Uiso 1 1 calc R U . . .
C59 C 0.72604(11) 0.0017(10) 0.75249(18) 0.0510(18) Uani 1 1 d . . . . .
H59 H 0.734772 -0.127784 0.763416 0.061 Uiso 1 1 calc R U . . .
C60 C 0.72138(11) 0.0371(9) 0.71778(17) 0.0477(17) Uani 1 1 d . . . . .
H60 H 0.727300 -0.070589 0.705132 0.057 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O1 1.938(4) . ?
Cu1 O1 1.939(4) 2_655 ?
Cu1 N1 2.029(7) . ?
Cu1 N1 2.029(7) 2_655 ?
Cu1 O3 2.300(6) . ?
Cu2 O4 1.948(4) . ?
Cu2 O6 1.958(4) . ?
Cu2 N2 2.006(6) . ?
Cu2 N3 2.019(5) . ?
Cu2 O8 2.249(3) . ?
Cu3 O11 1.956(4) . ?
Cu3 O9 1.957(4) . ?
Cu3 N5 2.017(7) . ?
Cu3 N4 2.020(6) . ?
Cu3 O13 2.274(4) . ?
F1 C5 1.349(7) . ?
F2 C6 1.360(8) . ?
F3 C17 1.348(8) . ?
F4A C16 1.367(11) . ?
F4B C18 1.309(14) . ?
F5 C24 1.357(9) . ?
F6A C25 1.330(11) . ?
F6B C23 1.370(17) . ?
F7 C41 1.359(8) . ?
F8 C42 1.342(9) . ?
F9 C48 1.348(8) . ?
F10 C47 1.389(11) . ?
O1 C1 1.280(6) . ?
O2 C1 1.246(6) . ?
O3 H1 0.824(19) . ?
O3 H1 0.824(19) 2_655 ?
O4 C13 1.270(8) . ?
O5 C13 1.220(7) . ?
O6 C20 1.273(7) . ?
O7 C20 1.233(8) . ?
O8 H2 0.831(17) . ?
O8 H5 0.836(16) . ?
O9 C37 1.263(7) . ?
O10 C37 1.221(7) . ?
O11 C44 1.278(8) . ?
O12 C44 1.225(7) . ?
O13 H6 0.849(18) . ?
O13 H13 0.862(19) . ?
N1 C12 1.319(12) . ?
N1 C8 1.344(11) . ?
N2 C27 1.329(11) . ?
N2 C31 1.346(12) . ?
N3 C36 1.321(12) . ?
N3 C32 1.332(11) . ?
N4 C55 1.337(12) . ?
N4 C51 1.354(11) . ?
N5 C56 1.347(11) . ?
N5 C60 1.350(12) . ?
C1 C2 1.501(8) . ?
C2 C3 1.332(9) . ?
C2 C7 1.363(8) . ?
C3 C4 1.377(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.374(9) . ?
C4 H4 0.9400 . ?
C5 C6 1.342(10) . ?
C6 C7 1.373(8) . ?
C7 H7 0.9400 . ?
C8 C9 1.402(7) . ?
C8 H8 0.9400 . ?
C9 C10 1.339(13) . ?
C9 H9 0.9400 . ?
C10 C11 1.389(12) . ?
C10 H10 0.9400 . ?
C11 C12 1.375(8) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.512(8) . ?
C14 C15 1.362(9) . ?
C14 C19 1.397(9) . ?
C15 C16 1.357(8) . ?
C15 H15 0.9400 . ?
C16 C17 1.354(11) . ?
C16 H16B 0.9400 . ?
C17 C18 1.307(11) . ?
C18 C19 1.402(8) . ?
C18 H18A 0.9400 . ?
C19 H19 0.9400 . ?
C20 C21 1.483(9) . ?
C21 C26 1.335(10) . ?
C21 C22 1.406(9) . ?
C22 C23 1.538(10) . ?
C22 H22 0.9400 . ?
C23 C24 1.248(13) . ?
C23 H23A 0.9400 . ?
C24 C25 1.348(12) . ?
C25 C26 1.412(10) . ?
C25 H25B 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.373(8) . ?
C27 H27 0.9400 . ?
C28 C29 1.368(13) . ?
C28 H28 0.9400 . ?
C29 C30 1.382(12) . ?
C29 H29 0.9400 . ?
C30 C31 1.380(8) . ?
C30 H30 0.9400 . ?
C31 H31 0.9400 . ?
C32 C33 1.393(7) . ?
C32 H32 0.9400 . ?
C33 C34 1.344(13) . ?
C33 H33 0.9400 . ?
C34 C35 1.366(12) . ?
C34 H34 0.9400 . ?
C35 C36 1.379(8) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C38 1.490(8) . ?
C38 C43 1.365(8) . ?
C38 C39 1.380(10) . ?
C39 C40 1.422(10) . ?
C39 H39 0.9400 . ?
C40 C41 1.291(11) . ?
C40 H40 0.9400 . ?
C41 C42 1.343(11) . ?
C42 C43 1.415(9) . ?
C43 H43 0.9400 . ?
C44 C45 1.502(8) . ?
C45 C46 1.299(9) . ?
C45 C50 1.362(10) . ?
C46 C47 1.373(10) . ?
C46 H46 0.9400 . ?
C47 C48 1.316(11) . ?
C48 C49 1.356(11) . ?
C49 C50 1.432(10) . ?
C49 H49 0.9400 . ?
C50 H50 0.9400 . ?
C51 C52 1.364(7) . ?
C51 H51 0.9400 . ?
C52 C53 1.366(13) . ?
C52 H52 0.9400 . ?
C53 C54 1.383(12) . ?
C53 H53 0.9400 . ?
C54 C55 1.393(8) . ?
C54 H54 0.9400 . ?
C55 H55 0.9400 . ?
C56 C57 1.379(8) . ?
C56 H56 0.9400 . ?
C57 C58 1.379(12) . ?
C57 H57 0.9400 . ?
C58 C59 1.362(12) . ?
C58 H58 0.9400 . ?
C59 C60 1.362(8) . ?
C59 H59 0.9400 . ?
C60 H60 0.9400 . ?

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
O1 Cu1 O1 176.4(2) . 2_655 ?
O1 Cu1 N1 91.87(17) . . ?
O1 Cu1 N1 88.58(18) 2_655 . ?
O1 Cu1 N1 88.59(18) . 2_655 ?
O1 Cu1 N1 91.87(17) 2_655 2_655 ?
N1 Cu1 N1 165.6(3) . 2_655 ?
O1 Cu1 O3 88.2(2) . . ?
O1 Cu1 O3 88.2(2) 2_655 . ?
N1 Cu1 O3 97.2(10) . . ?
N1 Cu1 O3 97.2(10) 2_655 . ?
O4 Cu2 O6 178.11(16) . . ?
O4 Cu2 N2 89.46(18) . . ?
O6 Cu2 N2 90.71(18) . . ?
O4 Cu2 N3 90.12(19) . . ?
O6 Cu2 N3 89.39(18) . . ?
N2 Cu2 N3 170.36(19) . . ?
O4 Cu2 O8 90.3(2) . . ?
O6 Cu2 O8 91.5(2) . . ?
N2 Cu2 O8 95.3(11) . . ?
N3 Cu2 O8 94.3(11) . . ?
O11 Cu3 O9 177.89(18) . . ?
O11 Cu3 N5 88.88(18) . . ?
O9 Cu3 N5 91.58(17) . . ?
O11 Cu3 N4 91.21(17) . . ?
O9 Cu3 N4 88.78(18) . . ?
N5 Cu3 N4 167.6(2) . . ?
O11 Cu3 O13 90.5(2) . . ?
O9 Cu3 O13 87.4(2) . . ?
N5 Cu3 O13 97.4(10) . . ?
N4 Cu3 O13 95.0(10) . . ?
C1 O1 Cu1 121.5(4) . . ?
Cu1 O3 H1 121(4) . . ?
Cu1 O3 H1 121(4) . 2_655 ?
H1 O3 H1 118(8) . 2_655 ?
C13 O4 Cu2 120.1(5) . . ?
C20 O6 Cu2 121.0(5) . . ?
Cu2 O8 H2 131.3(16) . . ?
Cu2 O8 H5 122.7(17) . . ?
H2 O8 H5 106(2) . . ?
C37 O9 Cu3 121.8(5) . . ?
C44 O11 Cu3 119.1(5) . . ?
Cu3 O13 H6 127.6(18) . . ?
Cu3 O13 H13 127.6(18) . . ?
H6 O13 H13 102(2) . . ?
C12 N1 C8 117.8(6) . . ?
C12 N1 Cu1 122.7(8) . . ?
C8 N1 Cu1 119.4(8) . . ?
C27 N2 C31 117.0(6) . . ?
C27 N2 Cu2 122.0(8) . . ?
C31 N2 Cu2 120.9(9) . . ?
C36 N3 C32 117.1(6) . . ?
C36 N3 Cu2 122.0(8) . . ?
C32 N3 Cu2 120.8(8) . . ?
C55 N4 C51 118.4(6) . . ?
C55 N4 Cu3 120.4(8) . . ?
C51 N4 Cu3 121.2(8) . . ?
C56 N5 C60 117.5(6) . . ?
C56 N5 Cu3 121.5(7) . . ?
C60 N5 Cu3 121.0(9) . . ?
O2 C1 O1 125.0(6) . . ?
O2 C1 C2 120.6(6) . . ?
O1 C1 C2 114.5(5) . . ?
C3 C2 C7 116.6(7) . . ?
C3 C2 C1 123.5(6) . . ?
C7 C2 C1 119.8(6) . . ?
C2 C3 C4 126.5(7) . . ?
C2 C3 H3 116.7 . . ?
C4 C3 H3 116.7 . . ?
C5 C4 C3 114.7(7) . . ?
C5 C4 H4 122.6 . . ?
C3 C4 H4 122.6 . . ?
C6 C5 F1 119.0(8) . . ?
C6 C5 C4 120.7(8) . . ?
F1 C5 C4 120.3(8) . . ?
C5 C6 F2 117.5(7) . . ?
C5 C6 C7 121.7(7) . . ?
F2 C6 C7 120.8(8) . . ?
C2 C7 C6 119.5(7) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N1 C8 C9 122.6(9) . . ?
N1 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 117.9(10) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 118.1(9) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
N1 C12 C11 123.2(9) . . ?
N1 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
O5 C13 O4 126.6(7) . . ?
O5 C13 C14 119.3(7) . . ?
O4 C13 C14 114.0(6) . . ?
C15 C14 C19 118.5(7) . . ?
C15 C14 C13 122.9(6) . . ?
C19 C14 C13 118.7(7) . . ?
C16 C15 C14 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 122.6(9) . . ?
C15 C16 F4A 119.6(8) . . ?
C17 C16 F4A 117.6(8) . . ?
C15 C16 H16B 118.7 . . ?
C17 C16 H16B 118.7 . . ?
C18 C17 F3 121.1(9) . . ?
C18 C17 C16 118.9(9) . . ?
F3 C17 C16 119.9(8) . . ?
F4B C18 C17 111.8(12) . . ?
F4B C18 C19 124.0(11) . . ?
C17 C18 C19 121.6(8) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C14 C19 C18 118.7(7) . . ?
C14 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
O7 C20 O6 125.6(7) . . ?
O7 C20 C21 115.5(7) . . ?
O6 C20 C21 118.9(7) . . ?
C26 C21 C22 117.0(8) . . ?
C26 C21 C20 125.3(9) . . ?
C22 C21 C20 117.7(7) . . ?
C21 C22 C23 121.6(8) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 F6B 128.8(14) . . ?
C24 C23 C22 112.0(11) . . ?
F6B C23 C22 113.0(13) . . ?
C24 C23 H23A 124.0 . . ?
C22 C23 H23A 124.0 . . ?
C23 C24 C25 129.8(11) . . ?
C23 C24 F5 114.4(12) . . ?
C25 C24 F5 115.8(10) . . ?
F6A C25 C24 123.6(11) . . ?
F6A C25 C26 118.4(11) . . ?
C24 C25 C26 117.8(9) . . ?
C24 C25 H25B 121.1 . . ?
C26 C25 H25B 121.1 . . ?
C21 C26 C25 121.7(10) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N2 C27 C28 122.6(9) . . ?
N2 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C29 C28 C27 120.8(10) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 117.3(7) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 H29 121.3 . . ?
C31 C30 C29 119.1(9) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
N2 C31 C30 123.1(9) . . ?
N2 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
N3 C32 C33 122.7(9) . . ?
N3 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 118.8(10) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 119.4(7) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 118.6(10) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N3 C36 C35 123.3(9) . . ?
N3 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
O10 C37 O9 126.0(7) . . ?
O10 C37 C38 119.4(6) . . ?
O9 C37 C38 114.5(6) . . ?
C43 C38 C39 116.3(7) . . ?
C43 C38 C37 121.4(7) . . ?
C39 C38 C37 122.2(6) . . ?
C38 C39 C40 124.2(7) . . ?
C38 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
C41 C40 C39 116.1(10) . . ?
C41 C40 H40 122.0 . . ?
C39 C40 H40 122.0 . . ?
C40 C41 C42 123.6(9) . . ?
C40 C41 F7 122.3(10) . . ?
C42 C41 F7 114.1(9) . . ?
F8 C42 C41 121.7(9) . . ?
F8 C42 C43 117.2(9) . . ?
C41 C42 C43 120.8(7) . . ?
C38 C43 C42 119.0(7) . . ?
C38 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
O12 C44 O11 124.9(7) . . ?
O12 C44 C45 119.8(7) . . ?
O11 C44 C45 115.3(6) . . ?
C46 C45 C50 118.0(8) . . ?
C46 C45 C44 121.9(7) . . ?
C50 C45 C44 120.1(7) . . ?
C45 C46 C47 118.4(9) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
C48 C47 C46 124.4(9) . . ?
C48 C47 F10 117.6(10) . . ?
C46 C47 F10 117.4(10) . . ?
C47 C48 F9 120.3(10) . . ?
C47 C48 C49 121.6(9) . . ?
F9 C48 C49 118.1(9) . . ?
C48 C49 C50 112.1(8) . . ?
C48 C49 H49 124.0 . . ?
C50 C49 H49 124.0 . . ?
C45 C50 C49 125.4(7) . . ?
C45 C50 H50 117.3 . . ?
C49 C50 H50 117.3 . . ?
N4 C51 C52 121.9(9) . . ?
N4 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C51 C52 C53 120.1(10) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 118.9(7) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C53 C54 C55 118.7(9) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
N4 C55 C54 122.0(9) . . ?
N4 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
N5 C56 C57 121.9(9) . . ?
N5 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C58 C57 C56 118.9(10) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C59 C58 C57 119.8(7) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 118.5(9) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
N5 C60 C59 123.4(9) . . ?
N5 C60 H60 118.3 . . ?
C59 C60 H60 118.3 . . ?

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 O1 C1 O2 -15.8(9) . . . . ?
Cu1 O1 C1 C2 164.4(4) . . . . ?
O2 C1 C2 C3 160.4(6) . . . . ?
O1 C1 C2 C3 -19.8(9) . . . . ?
O2 C1 C2 C7 -17.4(9) . . . . ?
O1 C1 C2 C7 162.4(6) . . . . ?
C7 C2 C3 C4 3.3(11) . . . . ?
C1 C2 C3 C4 -174.5(7) . . . . ?
C2 C3 C4 C5 -3.4(13) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
C3 C4 C5 F1 -178.8(7) . . . . ?
F1 C5 C6 F2 1.4(12) . . . . ?
C4 C5 C6 F2 -177.5(8) . . . . ?
F1 C5 C6 C7 -178.0(7) . . . . ?
C4 C5 C6 C7 3.1(13) . . . . ?
C3 C2 C7 C6 0.1(10) . . . . ?
C1 C2 C7 C6 178.0(6) . . . . ?
C5 C6 C7 C2 -3.2(12) . . . . ?
F2 C6 C7 C2 177.4(6) . . . . ?
C12 N1 C8 C9 -0.5(9) . . . . ?
Cu1 N1 C8 C9 -177.4(5) . . . . ?
N1 C8 C9 C10 1.1(10) . . . . ?
C8 C9 C10 C11 -1.5(11) . . . . ?
C9 C10 C11 C12 1.3(10) . . . . ?
C8 N1 C12 C11 0.2(9) . . . . ?
Cu1 N1 C12 C11 177.1(5) . . . . ?
C10 C11 C12 N1 -0.7(10) . . . . ?
Cu2 O4 C13 O5 -15.3(9) . . . . ?
Cu2 O4 C13 C14 165.5(4) . . . . ?
O5 C13 C14 C15 -174.7(7) . . . . ?
O4 C13 C14 C15 4.6(10) . . . . ?
O5 C13 C14 C19 5.4(10) . . . . ?
O4 C13 C14 C19 -175.3(6) . . . . ?
C19 C14 C15 C16 -0.4(12) . . . . ?
C13 C14 C15 C16 179.7(7) . . . . ?
C14 C15 C16 C17 2.9(14) . . . . ?
C14 C15 C16 F4A -171.6(8) . . . . ?
C15 C16 C17 C18 -4.1(15) . . . . ?
F4A C16 C17 C18 170.5(9) . . . . ?
C15 C16 C17 F3 179.5(8) . . . . ?
F4A C16 C17 F3 -5.9(14) . . . . ?
F3 C17 C18 F4B 16.5(17) . . . . ?
C16 C17 C18 F4B -159.8(13) . . . . ?
F3 C17 C18 C19 179.1(7) . . . . ?
C16 C17 C18 C19 2.8(14) . . . . ?
C15 C14 C19 C18 -0.8(10) . . . . ?
C13 C14 C19 C18 179.1(6) . . . . ?
F4B C18 C19 C14 160.0(14) . . . . ?
C17 C18 C19 C14 -0.4(12) . . . . ?
Cu2 O6 C20 O7 -9.0(9) . . . . ?
Cu2 O6 C20 C21 169.5(5) . . . . ?
O7 C20 C21 C26 3.6(11) . . . . ?
O6 C20 C21 C26 -175.0(7) . . . . ?
O7 C20 C21 C22 -177.9(7) . . . . ?
O6 C20 C21 C22 3.4(11) . . . . ?
C26 C21 C22 C23 0.7(13) . . . . ?
C20 C21 C22 C23 -177.8(8) . . . . ?
C21 C22 C23 C24 -3.7(15) . . . . ?
C21 C22 C23 F6B -158.6(12) . . . . ?
F6B C23 C24 C25 154.0(16) . . . . ?
C22 C23 C24 C25 4(2) . . . . ?
F6B C23 C24 F5 -29(2) . . . . ?
C22 C23 C24 F5 -179.3(8) . . . . ?
C23 C24 C25 F6A 172.7(13) . . . . ?
F5 C24 C25 F6A -3.8(17) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
F5 C24 C25 C26 -177.9(8) . . . . ?
C22 C21 C26 C25 2.3(13) . . . . ?
C20 C21 C26 C25 -179.2(8) . . . . ?
F6A C25 C26 C21 -176.8(10) . . . . ?
C24 C25 C26 C21 -2.4(14) . . . . ?
C31 N2 C27 C28 2.0(9) . . . . ?
Cu2 N2 C27 C28 -177.4(5) . . . . ?
N2 C27 C28 C29 -1.7(10) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C28 C29 C30 C31 0.3(10) . . . . ?
C27 N2 C31 C30 -1.2(9) . . . . ?
Cu2 N2 C31 C30 178.2(5) . . . . ?
C29 C30 C31 N2 0.1(10) . . . . ?
C36 N3 C32 C33 1.4(9) . . . . ?
Cu2 N3 C32 C33 -175.9(5) . . . . ?
N3 C32 C33 C34 0.2(10) . . . . ?
C32 C33 C34 C35 -2.2(10) . . . . ?
C33 C34 C35 C36 2.5(10) . . . . ?
C32 N3 C36 C35 -1.1(9) . . . . ?
Cu2 N3 C36 C35 176.2(5) . . . . ?
C34 C35 C36 N3 -0.8(10) . . . . ?
Cu3 O9 C37 O10 -12.9(9) . . . . ?
Cu3 O9 C37 C38 166.6(4) . . . . ?
O10 C37 C38 C43 -17.4(10) . . . . ?
O9 C37 C38 C43 163.1(6) . . . . ?
O10 C37 C38 C39 161.3(6) . . . . ?
O9 C37 C38 C39 -18.2(9) . . . . ?
C43 C38 C39 C40 2.2(11) . . . . ?
C37 C38 C39 C40 -176.5(8) . . . . ?
C38 C39 C40 C41 -1.5(14) . . . . ?
C39 C40 C41 C42 0.0(16) . . . . ?
C39 C40 C41 F7 -177.5(8) . . . . ?
C40 C41 C42 F8 -173.4(10) . . . . ?
F7 C41 C42 F8 4.2(14) . . . . ?
C40 C41 C42 C43 0.7(16) . . . . ?
F7 C41 C42 C43 178.4(7) . . . . ?
C39 C38 C43 C42 -1.5(10) . . . . ?
C37 C38 C43 C42 177.3(7) . . . . ?
F8 C42 C43 C38 174.5(7) . . . . ?
C41 C42 C43 C38 0.1(13) . . . . ?
Cu3 O11 C44 O12 -18.0(9) . . . . ?
Cu3 O11 C44 C45 162.9(4) . . . . ?
O12 C44 C45 C46 -174.9(7) . . . . ?
O11 C44 C45 C46 4.3(10) . . . . ?
O12 C44 C45 C50 3.9(10) . . . . ?
O11 C44 C45 C50 -176.9(6) . . . . ?
C50 C45 C46 C47 2.4(13) . . . . ?
C44 C45 C46 C47 -178.8(8) . . . . ?
C45 C46 C47 C48 -1.8(16) . . . . ?
C45 C46 C47 F10 -173.3(8) . . . . ?
C46 C47 C48 F9 -179.4(9) . . . . ?
F10 C47 C48 F9 -7.9(15) . . . . ?
C46 C47 C48 C49 0.5(17) . . . . ?
F10 C47 C48 C49 172.0(9) . . . . ?
C47 C48 C49 C50 0.0(14) . . . . ?
F9 C48 C49 C50 179.9(7) . . . . ?
C46 C45 C50 C49 -2.1(13) . . . . ?
C44 C45 C50 C49 179.1(8) . . . . ?
C48 C49 C50 C45 0.8(14) . . . . ?
C55 N4 C51 C52 2.6(9) . . . . ?
Cu3 N4 C51 C52 -175.0(5) . . . . ?
N4 C51 C52 C53 -1.4(10) . . . . ?
C51 C52 C53 C54 -0.9(10) . . . . ?
C52 C53 C54 C55 2.0(10) . . . . ?
C51 N4 C55 C54 -1.5(8) . . . . ?
Cu3 N4 C55 C54 176.2(4) . . . . ?
C53 C54 C55 N4 -0.8(10) . . . . ?
C60 N5 C56 C57 2.1(8) . . . . ?
Cu3 N5 C56 C57 -179.7(5) . . . . ?
N5 C56 C57 C58 -1.0(10) . . . . ?
C56 C57 C58 C59 -1.0(10) . . . . ?
C57 C58 C59 C60 1.8(9) . . . . ?
C56 N5 C60 C59 -1.3(8) . . . . ?
Cu3 N5 C60 C59 -179.5(4) . . . . ?
C58 C59 C60 N5 -0.7(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H1 O2 . . 1_565 2.788(5) 0.82(4) 1.97(4) 170(5) no
O3 H1 O2 . 2_655 2_665 2.788(5) 0.82(4) 1.97(4) 170(5) no
O8 H2 O5 . . 1_565 2.746(6) 0.831(18) 1.917(17) 174.9(18) no
O8 H5 O7 . . 1_565 2.710(7) 0.835(16) 1.878(19) 174(2) no
O13 H6 O12 . . 1_565 2.758(6) 0.85(2) 1.930(19) 164.6(7) no
O13 H13 O10 . . 1_565 2.832(6) 0.862(19) 1.97(2) 179(2) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_shelxl_trans
_database_code_depnum_ccdc_archive 'CCDC 1968682'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Research Institute for Electronic Science, Hokkaido University
Japan
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 Cu F2 N2 O5'
_chemical_formula_sum            'C24 H19 Cu F2 N2 O5'
_chemical_formula_weight         516.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8640(3)
_cell_length_b                   29.7886(6)
_cell_length_c                   23.6221(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.2320(10)
_cell_angle_gamma                90
_cell_volume                     11154.5(4)
_cell_formula_units_Z            20
_cell_measurement_reflns_used    18378
_cell_measurement_temperature    160
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.257
_diffrn_reflns_theta_min         2.967
_diffrn_ambient_temperature      160
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6563
_reflns_number_total             10209
_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       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.000078(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         10209
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.1951
_refine_ls_R_factor_gt           0.1481
_refine_ls_restrained_S_all      1.043
_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)+512.1298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2804
_refine_ls_wR_factor_ref         0.2981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C52-C53
 1.4 with sigma of 0.001
 C50-C51
 1.4 with sigma of 0.001
 C50A-C49B
 1.53 with sigma of 0.01
 F5A-C52
 2.24 with sigma of 0.04
 F5A-C54A
 2.24 with sigma of 0.04
 C52-F5
 2.24 with sigma of 0.01
 C38-C39 \\sim C38-C39A
 with sigma of 0.02
 C50A-C49A \\sim C50A-C49B
 with sigma of 0.02
 C50-C49A \\sim C50-C49B
 with sigma of 0.02
 O13-C49A \\sim O13-C49B
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C38-C40 \\sim C38-C40A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41
 with sigma of 0.02
 C39-C41 \\sim C39A-C41
 with sigma of 0.04
 C41-C43 \\sim C41-C43A
 with sigma of 0.04
 C38-C43 \\sim C38-C43A
 with sigma of 0.02
 C38-C42 \\sim C38-C42A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C41-C42 \\sim C41-C42A
 with sigma of 0.02
3. Restrained planarity
 C50A, C49B, O13, O14A
 with sigma of 0.05
4. Rigid bond restraints
 C53A, F5A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C36: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O14A \\sim C49A \\sim C50A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F2 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C50 \\sim O13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F5A \\sim C53A \\sim C52 \\sim C51 \\sim C50A \\sim C55A \\sim C54A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C41 \\sim C42A \\sim C43A \\sim C38: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C41 \\sim C42 \\sim C43 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O13 \\sim C49B \\sim C50A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C49B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C51 \\sim C50 \\sim C55: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
6. Rigid body (RIGU) restrains
 F2, O4, O5, C13, C15, C16, C17, C18, C19, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O14A, C49A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F5, C53, C54, C55, C50, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F5, C53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C38, C43A, C42A, C41, C40A, C39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C21, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=1-FVAR(1)
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=FVAR(1)
 Fixed Sof: H3(0.5) F5(0.7) H6A(0.5) H9A(0.5) H12(0.5) H15(0.5) C50(0.7)
 C53(0.7) C54(0.7) H54(0.7) C55(0.7) H55(0.7) F5A(0.3) C50A(0.3) H51(0.7)
 H51A(0.3) H52(0.7) H52A(0.3) C53A(0.3) C54A(0.3) H54A(0.3) C55A(0.3) H55A(0.3)
 C49A(0.7) C49B(0.3)
8.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12A), C15(H15A), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C54(H54), C55(H55),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C42A(H42A), C43A(H43A),
 C39A(H39A), C40A(H40A), C51(H51), C51(H51A), C52(H52), C52(H52A), C54A(H54A),
 C55A(H55A)
8.b Fitted hexagon refined as free rotating group:
 C38(C39,C40,C41,C42,C43), C50A(C51,C52,C53A,C54A,C55A)
8.c Tetrahedral OH refined with riding coordinates:
 O3(H3), O6(H6A), O9(H9A), O12(H12), O15(H15)
;
_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 0.500000 0.94271(7) 0.250000 0.0353(5) Uani 1 2 d S T P . .
F1 F 0.3159(10) 0.9447(3) -0.0795(4) 0.137(6) Uani 1 1 d . . . . .
O1 O 0.4421(5) 0.9439(3) 0.1771(3) 0.0446(19) Uani 1 1 d . . . . .
N1 N 0.6097(5) 0.9337(3) 0.2121(4) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.4350(8) 0.9121(4) 0.1432(6) 0.048(3) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.74675(6) 0.250000 0.0214(4) Uani 1 2 d S T P . .
F2 F 0.6490(7) 0.7549(2) 0.5832(3) 0.085(3) Uani 1 1 d . U . . .
O2 O 0.4417(8) 0.8733(4) 0.1560(4) 0.081(4) Uani 1 1 d . . . . .
N2 N 0.6095(4) 0.7394(3) 0.2110(3) 0.0243(17) Uani 1 1 d . . . . .
C2 C 0.4084(9) 0.9222(4) 0.0844(5) 0.056(4) Uani 1 1 d . . . . .
Cu3 Cu 0.500000 0.54705(7) 0.250000 0.0253(5) Uani 1 2 d S T P . .
F3 F 0.6286(4) 0.5462(3) 0.5875(2) 0.0510(18) Uani 1 1 d . . . . .
O3 O 0.500000 1.0179(3) 0.250000 0.033(2) Uani 1 2 d S T P . .
H3 H 0.498100 1.027050 0.217247 0.049 Uiso 0.5 1 calc R U P . .
N3 N 0.6096(5) 0.5387(3) 0.2099(3) 0.0313(19) Uani 1 1 d . . . . .
C3 C 0.3981(10) 0.9631(4) 0.0652(5) 0.059(4) Uani 1 1 d . . . . .
H3A H 0.415243 0.987246 0.087780 0.071 Uiso 1 1 calc R U . . .
Cu4 Cu 0.500000 0.34285(7) 0.250000 0.0356(6) Uani 1 2 d S T P . .
F4 F 0.6480(7) 0.3385(3) 0.5856(3) 0.087(3) Uani 1 1 d . . . . .
O4 O 0.5569(4) 0.7491(2) 0.3257(3) 0.0278(14) Uani 1 1 d . . . . .
N4 N 0.6086(5) 0.3356(3) 0.2098(4) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.3618(9) 0.9712(5) 0.0115(5) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.352498 1.000730 -0.000026 0.069 Uiso 1 1 calc R U . . .
Cu5 Cu 0.500000 0.14087(6) 0.250000 0.0218(4) Uani 1 2 d S T P . .
F5 F 0.6417(9) 0.1414(4) 0.5807(4) 0.087(5) Uani 0.7 1 d D . P A 1
O5 O 0.5474(4) 0.6746(2) 0.3421(2) 0.0229(13) Uani 1 1 d . . . . .
N5 N 0.6114(5) 0.1340(3) 0.2119(3) 0.0244(17) Uani 1 1 d . . . . .
C5 C 0.3397(14) 0.9374(4) -0.0243(5) 0.088(7) Uani 1 1 d . . . . .
O6 O 0.500000 0.8215(3) 0.250000 0.038(2) Uani 1 2 d S T P . .
H6A H 0.498100 0.830671 0.217247 0.056 Uiso 0.5 1 calc R U P . .
C6 C 0.3324(10) 0.8956(5) -0.0039(6) 0.064(4) Uani 1 1 d . . . . .
H6 H 0.305940 0.873046 -0.025251 0.077 Uiso 1 1 calc R U . . .
O7 O 0.5598(4) 0.5494(2) 0.3234(3) 0.0283(15) Uani 1 1 d . . . . .
C7 C 0.3664(8) 0.8873(4) 0.0508(5) 0.049(3) Uani 1 1 d . . . . .
H7 H 0.361873 0.858630 0.066044 0.058 Uiso 1 1 calc R U . . .
O8 O 0.5544(5) 0.4752(2) 0.3377(3) 0.0431(19) Uani 1 1 d . . . . .
C8 C 0.6381(8) 0.9655(4) 0.1758(5) 0.045(3) Uani 1 1 d . . . . .
H8 H 0.603685 0.990007 0.167001 0.054 Uiso 1 1 calc R U . . .
O9 O 0.500000 0.6226(3) 0.250000 0.028(2) Uani 1 2 d S T P . .
H9A H 0.498100 0.631761 0.217247 0.042 Uiso 0.5 1 calc R U P . .
C9 C 0.7165(8) 0.9626(4) 0.1514(5) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.735377 0.984628 0.126919 0.056 Uiso 1 1 calc R U . . .
O10 O 0.5576(5) 0.3444(3) 0.3242(3) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.7655(8) 0.9247(4) 0.1657(5) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.817490 0.920386 0.149619 0.060 Uiso 1 1 calc R U . . .
O11 O 0.5375(4) 0.2702(2) 0.3425(3) 0.0351(17) Uani 1 1 d . . . . .
C11 C 0.7358(7) 0.8939(4) 0.2040(5) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.769116 0.869574 0.215119 0.052 Uiso 1 1 calc R U . . .
O12 O 0.500000 0.4198(3) 0.250000 0.047(3) Uani 1 2 d S T P . .
H12 H 0.498100 0.428969 0.217247 0.070 Uiso 0.5 1 calc R U P . .
C12 C 0.6593(7) 0.8990(4) 0.2250(4) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.640059 0.877309 0.249606 0.043 Uiso 1 1 calc R U . . .
O13 O 0.5597(4) 0.1408(2) 0.3235(3) 0.0303(15) Uani 1 1 d D U . . .
C13 C 0.5636(5) 0.7139(3) 0.3565(3) 0.0181(15) Uani 1 1 d . . . . .
O15 O 0.500000 0.2151(3) 0.250000 0.043(3) Uani 1 2 d S T P . .
H15 H 0.498100 0.224287 0.217247 0.064 Uiso 0.5 1 calc R U P A .
C15 C 0.5785(7) 0.7691(3) 0.4391(4) 0.030(2) Uani 1 1 d . . . . .
H15A H 0.557528 0.791770 0.415415 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5978(9) 0.7779(3) 0.4966(4) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.588413 0.806155 0.511879 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6296(10) 0.7453(4) 0.5285(4) 0.055(3) Uani 1 1 d . U . . .
C18 C 0.6374(8) 0.7013(3) 0.5095(4) 0.037(3) Uani 1 1 d . . . . .
H18 H 0.655854 0.678664 0.534017 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6172(6) 0.6921(3) 0.4534(4) 0.029(2) Uani 1 1 d . . . . .
H19 H 0.621407 0.662851 0.440060 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6361(6) 0.7711(3) 0.1753(4) 0.0288(19) Uani 1 1 d . . . . .
H20 H 0.601653 0.795515 0.166158 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7154(7) 0.7675(4) 0.1520(5) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.732743 0.790181 0.127933 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7661(7) 0.7338(4) 0.1624(5) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.818856 0.732910 0.146573 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7399(6) 0.6981(4) 0.1985(4) 0.030(2) Uani 1 1 d . . . . .
H23 H 0.773465 0.673067 0.206363 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6600(5) 0.7036(3) 0.2212(4) 0.026(2) Uani 1 1 d . . . . .
H24 H 0.640695 0.681173 0.244861 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5630(6) 0.5155(4) 0.3537(4) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.5790(6) 0.5224(4) 0.4179(5) 0.035(2) Uani 1 1 d . . . . .
C27 C 0.5743(9) 0.5650(4) 0.4377(5) 0.055(4) Uani 1 1 d . . . . .
H27 H 0.562958 0.588564 0.412677 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5865(8) 0.5739(4) 0.4965(5) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.578313 0.602535 0.510918 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6115(6) 0.5379(4) 0.5329(4) 0.037(3) Uani 1 1 d . . . . .
C30 C 0.6257(8) 0.4979(5) 0.5106(6) 0.061(4) Uani 1 1 d . . . . .
H30 H 0.648001 0.474962 0.533306 0.073 Uiso 1 1 calc R U . . .
C31 C 0.6073(7) 0.4903(4) 0.4540(6) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.614859 0.461475 0.439917 0.057 Uiso 1 1 calc R U . . .
C32 C 0.6363(6) 0.5702(4) 0.1736(4) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.600754 0.594321 0.165395 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7130(7) 0.5690(4) 0.1477(4) 0.038(3) Uani 1 1 d . . . . .
H33 H 0.729258 0.591796 0.123604 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7661(8) 0.5310(5) 0.1596(5) 0.053(3) Uani 1 1 d . U . . .
H34 H 0.819241 0.528695 0.144485 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7363(8) 0.4990(5) 0.1933(5) 0.050(3) Uani 1 1 d . U . . .
H35 H 0.768283 0.473202 0.199646 0.060 Uiso 1 1 calc R U . . .
C36 C 0.6597(8) 0.5030(5) 0.2191(5) 0.050(3) Uani 1 1 d . U . . .
H36 H 0.642605 0.480345 0.243193 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5554(5) 0.3085(3) 0.3584(4) 0.026(2) Uani 1 1 d . . . . .
C38 C 0.5824(5) 0.3176(3) 0.4168(3) 0.0238(17) Uani 1 1 d DG U . . .
C39 C 0.623(2) 0.3571(7) 0.4332(4) 0.029(5) Uani 0.20(3) 1 d DG U P B 1
H39 H 0.635286 0.378626 0.406215 0.035 Uiso 0.20(3) 1 calc R U P B 1
C40 C 0.645(3) 0.3644(7) 0.4899(5) 0.034(5) Uani 0.20(3) 1 d DG U P B 1
H40 H 0.672631 0.390876 0.500888 0.041 Uiso 0.20(3) 1 calc R U P B 1
C41 C 0.6271(7) 0.3323(3) 0.5303(3) 0.038(2) Uani 1 1 d DG U . B .
C42 C 0.586(2) 0.2927(7) 0.5139(4) 0.029(5) Uani 0.20(3) 1 d DG U P B 1
H42 H 0.574255 0.271217 0.540853 0.035 Uiso 0.20(3) 1 calc R U P B 1
C43 C 0.564(2) 0.2854(7) 0.4571(4) 0.024(5) Uani 0.20(3) 1 d DG U P B 1
H43 H 0.536911 0.258965 0.446179 0.029 Uiso 0.20(3) 1 calc R U P B 1
C44 C 0.6349(8) 0.3669(4) 0.1758(5) 0.049(3) Uani 1 1 d . . . . .
H44 H 0.601521 0.392263 0.169903 0.059 Uiso 1 1 calc R U . . .
C45 C 0.7079(8) 0.3639(5) 0.1491(6) 0.056(3) Uani 1 1 d . . . . .
H45 H 0.723603 0.386542 0.124520 0.067 Uiso 1 1 calc R U . . .
C46 C 0.7598(8) 0.3268(5) 0.1585(6) 0.054(3) Uani 1 1 d . . . . .
H46 H 0.810991 0.324399 0.140901 0.065 Uiso 1 1 calc R U . . .
C47 C 0.7337(8) 0.2936(5) 0.1945(6) 0.055(3) Uani 1 1 d . . . . .
H47 H 0.766414 0.268208 0.201494 0.065 Uiso 1 1 calc R U . . .
C48 C 0.6569(7) 0.2994(4) 0.2199(5) 0.039(3) Uani 1 1 d . . . . .
H48 H 0.638535 0.277442 0.244630 0.046 Uiso 1 1 calc R U . . .
C50 C 0.5819(8) 0.1146(3) 0.4190(5) 0.034(3) Uani 0.7 1 d D U P A 1
C53 C 0.6180(10) 0.1329(5) 0.5257(6) 0.057(4) Uani 0.7 1 d D . P A 1
C54 C 0.5826(9) 0.0962(6) 0.5168(5) 0.039(3) Uani 0.7 1 d . . P A 1
H54 H 0.573563 0.075858 0.545724 0.046 Uiso 0.7 1 calc R U P A 1
C55 C 0.5571(10) 0.0874(5) 0.4603(6) 0.035(3) Uani 0.7 1 d . U P A 1
H55 H 0.523122 0.062708 0.451572 0.042 Uiso 0.7 1 calc R U P A 1
C56 C 0.5915(5) 0.7252(3) 0.4176(3) 0.0196(17) Uani 1 1 d . . . . .
C57 C 0.6371(6) 0.1651(3) 0.1752(4) 0.026(2) Uani 1 1 d . . . . .
H57 H 0.602219 0.189089 0.164894 0.032 Uiso 1 1 calc R U . . .
C58 C 0.7184(6) 0.1610(3) 0.1523(5) 0.034(2) Uani 1 1 d . . . . .
H58 H 0.737976 0.183477 0.128824 0.040 Uiso 1 1 calc R U . . .
C59 C 0.7670(5) 0.1253(3) 0.1640(3) 0.0230(19) Uani 1 1 d . . . . .
H59 H 0.819843 0.123117 0.148534 0.028 Uiso 1 1 calc R U . . .
C60 C 0.7397(6) 0.0920(3) 0.1986(4) 0.028(2) Uani 1 1 d . . . . .
H60 H 0.772098 0.066471 0.206037 0.034 Uiso 1 1 calc R U . . .
C61 C 0.6607(6) 0.0979(3) 0.2225(4) 0.026(2) Uani 1 1 d . . . . .
H61 H 0.641516 0.075831 0.246692 0.032 Uiso 1 1 calc R U . . .
C42A C 0.6127(11) 0.2881(4) 0.5119(5) 0.035(3) Uani 0.80(3) 1 d D U P B 2
H42A H 0.616451 0.264210 0.537280 0.042 Uiso 0.80(3) 1 calc R U P B 2
C43A C 0.5924(11) 0.2807(4) 0.4543(4) 0.030(3) Uani 0.80(3) 1 d D U P B 2
H43A H 0.585563 0.251558 0.440786 0.036 Uiso 0.80(3) 1 calc R U P B 2
C39A C 0.5782(12) 0.3608(4) 0.4414(5) 0.041(4) Uani 0.80(3) 1 d D . P B 2
H39A H 0.561342 0.385029 0.418847 0.049 Uiso 0.80(3) 1 calc R U P B 2
C40A C 0.5983(11) 0.3680(4) 0.4982(5) 0.044(4) Uani 0.80(3) 1 d D . P B 2
H40A H 0.592582 0.396300 0.514217 0.053 Uiso 0.80(3) 1 calc R U P B 2
F5A F 0.7191(16) 0.1474(8) 0.5697(9) 0.063(6) Uani 0.3 1 d D U P A 2
C50A C 0.6305(12) 0.1096(4) 0.4135(5) 0.051(4) Uani 0.3 1 d DG U P A 2
C51 C 0.6278(7) 0.1533(3) 0.4341(4) 0.057(2) Uani 1 1 d DG U . . .
H51 H 0.639278 0.173832 0.405753 0.068 Uiso 0.7 1 calc R U P A 1
H51A H 0.606385 0.176267 0.411086 0.068 Uiso 0.3 1 calc R U P A 2
C52 C 0.6571(8) 0.1626(3) 0.4890(3) 0.067(3) Uani 1 1 d DG U . . .
H52 H 0.696041 0.184687 0.499609 0.080 Uiso 0.7 1 calc R U P A 1
H52A H 0.655327 0.191793 0.502829 0.080 Uiso 0.3 1 calc R U P A 2
C53A C 0.6892(13) 0.1282(5) 0.5234(5) 0.070(5) Uani 0.3 1 d G U P A 2
C54A C 0.6919(18) 0.0846(4) 0.5028(8) 0.070(5) Uani 0.3 1 d DG U P A 2
H54A H 0.713290 0.061574 0.525765 0.084 Uiso 0.3 1 calc R U P A 2
C55A C 0.6625(17) 0.0753(3) 0.4478(8) 0.065(5) Uani 0.3 1 d G U P A 2
H55A H 0.664347 0.046047 0.434022 0.078 Uiso 0.3 1 calc R U P A 2
C49A C 0.5510(11) 0.1066(4) 0.3557(6) 0.037(3) Uani 0.7 1 d D U P A 1
O14A O 0.5300(6) 0.0700(3) 0.3425(3) 0.052(2) Uani 1 1 d . U . . .
C49B C 0.5739(10) 0.1091(8) 0.3592(5) 0.039(4) Uani 0.3 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 O1 1.920(7) . ?
Cu1 O1 1.920(7) 2_655 ?
Cu1 N1 2.006(9) . ?
Cu1 N1 2.006(9) 2_655 ?
Cu1 O3 2.239(10) . ?
F1 C5 1.360(14) . ?
O1 C1 1.240(15) . ?
N1 C8 1.365(15) . ?
N1 C12 1.327(14) . ?
C1 O2 1.198(15) . ?
C1 C2 1.468(18) . ?
Cu2 N2 2.011(8) . ?
Cu2 N2 2.011(8) 2_655 ?
Cu2 O4 1.973(6) . ?
Cu2 O4 1.973(6) 2_655 ?
Cu2 O6 2.227(9) . ?
F2 C17 1.346(12) . ?
N2 C20 1.345(11) . ?
N2 C24 1.350(11) . ?
C2 C3 1.309(18) . ?
C2 C7 1.454(15) . ?
Cu3 N3 2.027(8) 2_655 ?
Cu3 N3 2.027(8) . ?
Cu3 O7 1.945(6) 2_655 ?
Cu3 O7 1.945(6) . ?
Cu3 O9 2.250(9) . ?
F3 C29 1.330(11) . ?
O3 H3 0.8200 2_655 ?
O3 H3 0.8200 . ?
N3 C32 1.352(14) . ?
N3 C36 1.340(14) . ?
C3 H3A 0.9300 . ?
C3 C4 1.392(18) . ?
Cu4 N4 2.011(9) . ?
Cu4 N4 2.011(9) 2_655 ?
Cu4 O10 1.946(8) . ?
Cu4 O10 1.946(8) 2_655 ?
Cu4 O12 2.292(10) . ?
F4 C41 1.349(9) . ?
O4 C13 1.278(11) . ?
N4 C44 1.307(15) . ?
N4 C48 1.341(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(17) . ?
Cu5 N5 2.025(7) 2_655 ?
Cu5 N5 2.025(7) . ?
Cu5 O13 1.945(6) 2_655 ?
Cu5 O13 1.945(6) . ?
Cu5 O15 2.212(10) . ?
F5 C53 1.362(17) . ?
O5 C13 1.242(10) . ?
N5 C57 1.344(11) . ?
N5 C61 1.347(12) . ?
C5 C6 1.341(19) . ?
O6 H6A 0.8200 . ?
O6 H6A 0.8201 2_655 ?
C6 H6 0.9300 . ?
C6 C7 1.404(18) . ?
O7 C25 1.240(12) . ?
C7 H7 0.9300 . ?
O8 C25 1.265(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(17) . ?
O9 H9A 0.8200 . ?
O9 H9A 0.8201 2_655 ?
C9 H9 0.9300 . ?
C9 C10 1.405(16) . ?
O10 C37 1.340(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(17) . ?
O11 C37 1.232(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.337(16) . ?
O12 H12 0.8200 . ?
O12 H12 0.8200 2_655 ?
C12 H12A 0.9300 . ?
O13 C49A 1.283(14) . ?
O13 C49B 1.281(19) . ?
C13 C56 1.530(11) . ?
O15 H15 0.8201 2_655 ?
O15 H15 0.8200 . ?
C15 H15A 0.9300 . ?
C15 C16 1.406(13) . ?
C15 C56 1.422(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.317(16) . ?
C17 C18 1.392(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(12) . ?
C19 H19 0.9300 . ?
C19 C56 1.351(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.305(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.436(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.405(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.540(15) . ?
C26 C27 1.356(17) . ?
C26 C31 1.347(15) . ?
C27 H27 0.9300 . ?
C27 C28 1.420(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.419(16) . ?
C29 C30 1.325(19) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(19) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.382(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.431(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.341(19) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.453(11) . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C38 C43A 1.417(12) . ?
C38 C39A 1.416(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C41 C42A 1.402(13) . ?
C41 C40A 1.375(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.343(18) . ?
C45 H45 0.9300 . ?
C45 C46 1.392(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.376(19) . ?
C47 H47 0.9300 . ?
C47 C48 1.390(17) . ?
C48 H48 0.9300 . ?
C50 C55 1.34(2) . ?
C50 C51 1.4000(10) . ?
C50 C49A 1.574(17) . ?
C53 C54 1.24(2) . ?
C53 C52 1.4002(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.403(18) . ?
C55 H55 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.423(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.336(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.366(12) . ?
C60 H60 0.9300 . ?
C60 C61 1.406(13) . ?
C61 H61 0.9300 . ?
C42A H42A 0.9300 . ?
C42A C43A 1.402(13) . ?
C43A H43A 0.9300 . ?
C39A H39A 0.9300 . ?
C39A C40A 1.382(14) . ?
C40A H40A 0.9300 . ?
F5A C53A 1.31(2) . ?
C50A C51 1.3900 . ?
C50A C55A 1.3900 . ?
C50A C49B 1.536(10) . ?
C51 H51 0.9300 . ?
C51 H51A 0.9300 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 H52A 0.9300 . ?
C52 C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9300 . ?
C49A O14A 1.178(16) . ?
O14A C49B 1.40(3) . ?

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
O1 Cu1 O1 178.0(5) . 2_655 ?
O1 Cu1 N1 90.5(3) . 2_655 ?
O1 Cu1 N1 89.7(3) 2_655 2_655 ?
O1 Cu1 N1 89.7(3) . . ?
O1 Cu1 N1 90.5(3) 2_655 . ?
O1 Cu1 O3 89.0(3) 2_655 . ?
O1 Cu1 O3 89.0(3) . . ?
N1 Cu1 N1 164.7(5) . 2_655 ?
N1 Cu1 O3 97.7(3) 2_655 . ?
N1 Cu1 O3 97.7(3) . . ?
C1 O1 Cu1 126.4(9) . . ?
C8 N1 Cu1 120.1(7) . . ?
C12 N1 Cu1 121.3(7) . . ?
C12 N1 C8 118.5(9) . . ?
O1 C1 C2 118.1(12) . . ?
O2 C1 O1 124.6(13) . . ?
O2 C1 C2 117.0(12) . . ?
N2 Cu2 N2 167.5(4) 2_655 . ?
N2 Cu2 O6 96.3(2) . . ?
N2 Cu2 O6 96.3(2) 2_655 . ?
O4 Cu2 N2 87.8(3) . 2_655 ?
O4 Cu2 N2 92.6(3) 2_655 2_655 ?
O4 Cu2 N2 92.7(3) . . ?
O4 Cu2 N2 87.8(3) 2_655 . ?
O4 Cu2 O4 176.0(4) . 2_655 ?
O4 Cu2 O6 88.0(2) 2_655 . ?
O4 Cu2 O6 88.0(2) . . ?
C20 N2 Cu2 120.6(7) . . ?
C20 N2 C24 118.0(8) . . ?
C24 N2 Cu2 121.4(6) . . ?
C3 C2 C1 123.1(11) . . ?
C3 C2 C7 115.4(12) . . ?
C7 C2 C1 118.6(12) . . ?
N3 Cu3 N3 165.9(5) . 2_655 ?
N3 Cu3 O9 97.1(2) . . ?
N3 Cu3 O9 97.1(2) 2_655 . ?
O7 Cu3 N3 91.3(3) 2_655 2_655 ?
O7 Cu3 N3 89.2(3) 2_655 . ?
O7 Cu3 N3 89.2(3) . 2_655 ?
O7 Cu3 N3 91.3(3) . . ?
O7 Cu3 O7 175.8(4) 2_655 . ?
O7 Cu3 O9 87.9(2) 2_655 . ?
O7 Cu3 O9 87.9(2) . . ?
Cu1 O3 H3 109.467(2) . 2_655 ?
Cu1 O3 H3 109.5 . . ?
H3 O3 H3 141.1 . 2_655 ?
C32 N3 Cu3 120.5(6) . . ?
C36 N3 Cu3 122.4(8) . . ?
C36 N3 C32 117.0(10) . . ?
C2 C3 H3A 119.4 . . ?
C2 C3 C4 121.3(12) . . ?
C4 C3 H3A 119.4 . . ?
N4 Cu4 N4 167.8(6) 2_655 . ?
N4 Cu4 O12 96.1(3) . . ?
N4 Cu4 O12 96.1(3) 2_655 . ?
O10 Cu4 N4 92.7(3) 2_655 2_655 ?
O10 Cu4 N4 87.6(3) 2_655 . ?
O10 Cu4 N4 87.6(3) . 2_655 ?
O10 Cu4 N4 92.7(3) . . ?
O10 Cu4 O10 177.3(5) . 2_655 ?
O10 Cu4 O12 88.7(2) 2_655 . ?
O10 Cu4 O12 88.7(2) . . ?
C13 O4 Cu2 120.8(6) . . ?
C44 N4 Cu4 120.9(8) . . ?
C44 N4 C48 119.4(11) . . ?
C48 N4 Cu4 119.7(8) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(13) . . ?
C5 C4 H4 119.1 . . ?
N5 Cu5 N5 168.4(4) 2_655 . ?
N5 Cu5 O15 95.8(2) 2_655 . ?
N5 Cu5 O15 95.8(2) . . ?
O13 Cu5 N5 89.6(3) . . ?
O13 Cu5 N5 90.4(3) . 2_655 ?
O13 Cu5 N5 89.6(3) 2_655 2_655 ?
O13 Cu5 N5 90.4(3) 2_655 . ?
O13 Cu5 O13 179.9(4) 2_655 . ?
O13 Cu5 O15 90.1(2) 2_655 . ?
O13 Cu5 O15 90.1(2) . . ?
C57 N5 Cu5 120.6(6) . . ?
C57 N5 C61 118.9(8) . . ?
C61 N5 Cu5 120.6(6) . . ?
C4 C5 F1 122.4(12) . . ?
C6 C5 F1 117.8(11) . . ?
C6 C5 C4 119.4(12) . . ?
Cu2 O6 H6A 109.5 . . ?
Cu2 O6 H6A 109.471(2) . 2_655 ?
H6A O6 H6A 141.1 . 2_655 ?
C5 C6 H6 121.3 . . ?
C5 C6 C7 117.3(12) . . ?
C7 C6 H6 121.3 . . ?
C25 O7 Cu3 119.5(7) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.8(12) . . ?
C6 C7 H7 119.1 . . ?
N1 C8 H8 118.7 . . ?
N1 C8 C9 122.6(10) . . ?
C9 C8 H8 118.7 . . ?
Cu3 O9 H9A 109.474(2) . 2_655 ?
Cu3 O9 H9A 109.5 . . ?
H9A O9 H9A 141.1 . 2_655 ?
C8 C9 H9 121.8 . . ?
C8 C9 C10 116.3(11) . . ?
C10 C9 H9 121.8 . . ?
C37 O10 Cu4 120.2(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(11) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(11) . . ?
C12 C11 H11 119.9 . . ?
Cu4 O12 H12 109.5 . 2_655 ?
Cu4 O12 H12 109.5 . . ?
H12 O12 H12 141.1 . 2_655 ?
N1 C12 C11 122.8(10) . . ?
N1 C12 H12A 118.6 . . ?
C11 C12 H12A 118.6 . . ?
C49A O13 Cu5 118.1(8) . . ?
C49B O13 Cu5 131.0(11) . . ?
O4 C13 C56 111.8(7) . . ?
O5 C13 O4 127.3(8) . . ?
O5 C13 C56 120.9(8) . . ?
Cu5 O15 H15 109.468(1) . 2_655 ?
Cu5 O15 H15 109.5 . . ?
H15 O15 H15 141.1 . 2_655 ?
C16 C15 H15A 120.4 . . ?
C16 C15 C56 119.2(9) . . ?
C56 C15 H15A 120.4 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.7(9) . . ?
C17 C16 H16 120.7 . . ?
F2 C17 C18 119.3(10) . . ?
C16 C17 F2 117.4(10) . . ?
C16 C17 C18 123.1(10) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(10) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.7 . . ?
C56 C19 C18 120.7(9) . . ?
C56 C19 H19 119.7 . . ?
N2 C20 H20 119.9 . . ?
N2 C20 C21 120.2(10) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.8(10) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(10) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 122.4 . . ?
C24 C23 C22 115.2(9) . . ?
C24 C23 H23 122.4 . . ?
N2 C24 C23 124.2(9) . . ?
N2 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
O7 C25 O8 126.9(10) . . ?
O7 C25 C26 117.5(9) . . ?
O8 C25 C26 115.6(9) . . ?
C27 C26 C25 117.1(9) . . ?
C31 C26 C25 124.5(11) . . ?
C31 C26 C27 117.9(11) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(11) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.4(12) . . ?
C29 C28 H28 120.8 . . ?
F3 C29 C28 119.3(11) . . ?
C30 C29 F3 121.2(11) . . ?
C30 C29 C28 119.1(11) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(12) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 123.4(13) . . ?
C26 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
N3 C32 H32 117.8 . . ?
N3 C32 C33 124.5(10) . . ?
C33 C32 H32 117.8 . . ?
C32 C33 H33 121.4 . . ?
C32 C33 C34 117.1(11) . . ?
C34 C33 H33 121.4 . . ?
C33 C34 H34 121.3 . . ?
C35 C34 C33 117.3(11) . . ?
C35 C34 H34 121.3 . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.4(12) . . ?
C36 C35 H35 118.8 . . ?
N3 C36 C35 121.5(14) . . ?
N3 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O10 C37 C38 114.3(8) . . ?
O11 C37 O10 124.4(9) . . ?
O11 C37 C38 121.2(8) . . ?
C39 C38 C37 122.5(6) . . ?
C39 C38 C43 120.0 . . ?
C43 C38 C37 117.5(6) . . ?
C43A C38 C37 118.1(8) . . ?
C39A C38 C37 122.8(8) . . ?
C39A C38 C43A 117.0(8) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
F4 C41 C40 121.3(8) . . ?
F4 C41 C42 118.7(8) . . ?
F4 C41 C42A 117.4(9) . . ?
F4 C41 C40A 119.4(9) . . ?
C40 C41 C42 120.0 . . ?
C40A C41 C42A 120.7(9) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
N4 C44 H44 118.6 . . ?
N4 C44 C45 122.9(12) . . ?
C45 C44 H44 118.6 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.5(14) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.6(13) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 121.0 . . ?
C46 C47 C48 118.0(12) . . ?
C48 C47 H47 121.0 . . ?
N4 C48 C47 121.7(12) . . ?
N4 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C55 C50 C51 118.6(11) . . ?
C55 C50 C49A 120.6(10) . . ?
C51 C50 C49A 120.4(11) . . ?
F5 C53 C52 111.1(11) . . ?
C54 C53 F5 115.7(11) . . ?
C54 C53 C52 131.1(14) . . ?
C53 C54 H54 122.0 . . ?
C53 C54 C55 116.0(15) . . ?
C55 C54 H54 122.0 . . ?
C50 C55 C54 119.7(15) . . ?
C50 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C15 C56 C13 119.9(8) . . ?
C19 C56 C13 120.0(8) . . ?
C19 C56 C15 119.4(8) . . ?
N5 C57 H57 120.4 . . ?
N5 C57 C58 119.2(9) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 120.9(9) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(8) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 121.4 . . ?
C59 C60 C61 117.2(9) . . ?
C61 C60 H60 121.4 . . ?
N5 C61 C60 123.0(8) . . ?
N5 C61 H61 118.5 . . ?
C60 C61 H61 118.5 . . ?
C41 C42A H42A 120.8 . . ?
C43A C42A C41 118.4(10) . . ?
C43A C42A H42A 120.8 . . ?
C38 C43A H43A 120.0 . . ?
C42A C43A C38 120.1(10) . . ?
C42A C43A H43A 120.0 . . ?
C38 C39A H39A 119.1 . . ?
C40A C39A C38 121.8(10) . . ?
C40A C39A H39A 119.1 . . ?
C41 C40A C39A 118.3(11) . . ?
C41 C40A H40A 120.9 . . ?
C39A C40A H40A 120.9 . . ?
C51 C50A C55A 120.0 . . ?
C51 C50A C49B 106.1(12) . . ?
C55A C50A C49B 131.9(12) . . ?
C50 C51 H51 118.2 . . ?
C50A C51 H51A 120.0 . . ?
C50A C51 C52 120.0 . . ?
C52 C51 C50 123.5(9) . . ?
C52 C51 H51 118.2 . . ?
C52 C51 H51A 120.0 . . ?
C53 C52 H52 125.9 . . ?
C51 C52 C53 108.2(9) . . ?
C51 C52 H52 125.9 . . ?
C51 C52 H52A 120.0 . . ?
C53A C52 C51 120.0 . . ?
C53A C52 H52A 120.0 . . ?
F5A C53A C52 106.3(14) . . ?
F5A C53A C54A 133.4(14) . . ?
C52 C53A C54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C50A C55A H55A 120.0 . . ?
C54A C55A C50A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
O13 C49A C50 113.9(12) . . ?
O14A C49A O13 127.9(13) . . ?
O14A C49A C50 117.9(11) . . ?
O13 C49B C50A 129(2) . . ?
O13 C49B O14A 110.7(12) . . ?
O14A C49B C50A 120.7(15) . . ?

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 O1 C1 O2 22.1(19) . . . . ?
Cu1 O1 C1 C2 -164.2(9) . . . . ?
Cu1 N1 C8 C9 175.4(9) . . . . ?
Cu1 N1 C12 C11 -174.5(8) . . . . ?
F1 C5 C6 C7 172.6(16) . . . . ?
O1 C1 C2 C3 5(2) . . . . ?
O1 C1 C2 C7 -154.6(12) . . . . ?
N1 C8 C9 C10 0.6(17) . . . . ?
C1 C2 C3 C4 -171.1(14) . . . . ?
C1 C2 C7 C6 174.2(13) . . . . ?
Cu2 N2 C20 C21 174.7(8) . . . . ?
Cu2 N2 C24 C23 -175.2(8) . . . . ?
Cu2 O4 C13 O5 10.0(12) . . . . ?
Cu2 O4 C13 C56 -167.2(5) . . . . ?
F2 C17 C18 C19 180.0(12) . . . . ?
O2 C1 C2 C3 179.4(16) . . . . ?
O2 C1 C2 C7 20(2) . . . . ?
N2 C20 C21 C22 1.1(17) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
Cu3 N3 C32 C33 174.9(8) . . . . ?
Cu3 N3 C36 C35 -176.8(8) . . . . ?
Cu3 O7 C25 O8 23.1(14) . . . . ?
Cu3 O7 C25 C26 -157.0(6) . . . . ?
F3 C29 C30 C31 180.0(10) . . . . ?
N3 C32 C33 C34 1.5(15) . . . . ?
C3 C2 C7 C6 13(2) . . . . ?
C3 C4 C5 F1 -170.2(17) . . . . ?
C3 C4 C5 C6 17(3) . . . . ?
Cu4 N4 C44 C45 178.5(10) . . . . ?
Cu4 N4 C48 C47 -178.0(8) . . . . ?
Cu4 O10 C37 O11 18.7(13) . . . . ?
Cu4 O10 C37 C38 -165.6(6) . . . . ?
F4 C41 C42 C43 179.9(10) . . . . ?
F4 C41 C42A C43A -178.9(12) . . . . ?
F4 C41 C40A C39A 179.4(13) . . . . ?
O4 C13 C56 C15 21.9(11) . . . . ?
O4 C13 C56 C19 -167.5(8) . . . . ?
N4 C44 C45 C46 -2(2) . . . . ?
C4 C5 C6 C7 -14(3) . . . . ?
Cu5 N5 C57 C58 175.5(7) . . . . ?
Cu5 N5 C61 C60 -178.0(7) . . . . ?
Cu5 O13 C49A C50 -165.2(9) . . . . ?
Cu5 O13 C49A O14A 22(2) . . . . ?
Cu5 O13 C49B C50A 171.9(9) . . . . ?
Cu5 O13 C49B O14A -7.4(13) . . . . ?
F5 C53 C54 C55 179.3(14) . . . . ?
F5 C53 C52 C51 -177.7(11) . . . . ?
O5 C13 C56 C15 -155.5(8) . . . . ?
O5 C13 C56 C19 15.2(13) . . . . ?
N5 C57 C58 C59 4.2(15) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
O7 C25 C26 C27 11.0(15) . . . . ?
O7 C25 C26 C31 -160.5(10) . . . . ?
C7 C2 C3 C4 -11(2) . . . . ?
O8 C25 C26 C27 -169.1(11) . . . . ?
O8 C25 C26 C31 19.4(15) . . . . ?
C8 N1 C12 C11 0.2(15) . . . . ?
C8 C9 C10 C11 -2.5(18) . . . . ?
C9 C10 C11 C12 3.3(18) . . . . ?
O10 C37 C38 C39 -13(2) . . . . ?
O10 C37 C38 C43 166(2) . . . . ?
O10 C37 C38 C43A -172.1(11) . . . . ?
O10 C37 C38 C39A 24.6(14) . . . . ?
C10 C11 C12 N1 -2.2(17) . . . . ?
O11 C37 C38 C39 163(2) . . . . ?
O11 C37 C38 C43 -18(2) . . . . ?
O11 C37 C38 C43A 3.7(15) . . . . ?
O11 C37 C38 C39A -159.6(12) . . . . ?
C12 N1 C8 C9 0.6(16) . . . . ?
C15 C16 C17 F2 178.8(12) . . . . ?
C15 C16 C17 C18 -6(2) . . . . ?
C16 C15 C56 C13 174.6(9) . . . . ?
C16 C15 C56 C19 3.9(15) . . . . ?
C16 C17 C18 C19 5(2) . . . . ?
C17 C18 C19 C56 0.8(17) . . . . ?
C18 C19 C56 C13 -175.9(9) . . . . ?
C18 C19 C56 C15 -5.2(15) . . . . ?
C20 N2 C24 C23 2.2(14) . . . . ?
C20 C21 C22 C23 1.2(18) . . . . ?
C21 C22 C23 C24 -1.6(16) . . . . ?
C22 C23 C24 N2 0.0(15) . . . . ?
C24 N2 C20 C21 -2.7(14) . . . . ?
C25 C26 C27 C28 178.6(11) . . . . ?
C25 C26 C31 C30 176.3(11) . . . . ?
C26 C27 C28 C29 5.9(19) . . . . ?
C27 C26 C31 C30 4.9(18) . . . . ?
C27 C28 C29 F3 175.6(10) . . . . ?
C27 C28 C29 C30 2.5(17) . . . . ?
C28 C29 C30 C31 -7.1(17) . . . . ?
C29 C30 C31 C26 3.6(19) . . . . ?
C31 C26 C27 C28 -9.4(19) . . . . ?
C32 N3 C36 C35 1.4(15) . . . . ?
C32 C33 C34 C35 2.1(15) . . . . ?
C33 C34 C35 C36 -4.0(16) . . . . ?
C34 C35 C36 N3 2.3(17) . . . . ?
C36 N3 C32 C33 -3.3(15) . . . . ?
C37 C38 C39 C40 178.3(8) . . . . ?
C37 C38 C43 C42 -178.4(7) . . . . ?
C37 C38 C43A C42A -175.6(11) . . . . ?
C37 C38 C39A C40A 175.2(12) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39A C40A C41 3(2) . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C39 C40 C41 F4 -179.9(10) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C41 C42A C43A C38 -3.5(19) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C44 N4 C48 C47 -1.1(16) . . . . ?
C44 C45 C46 C47 1(2) . . . . ?
C45 C46 C47 C48 -0.6(18) . . . . ?
C46 C47 C48 N4 0.6(17) . . . . ?
C48 N4 C44 C45 1.6(18) . . . . ?
C50 C51 C52 C53 -12.5(15) . . . . ?
C53 C54 C55 C50 9(2) . . . . ?
C54 C53 C52 C51 20(2) . . . . ?
C55 C50 C51 C52 7.3(17) . . . . ?
C55 C50 C49A O13 162.0(13) . . . . ?
C55 C50 C49A O14A -24(2) . . . . ?
C56 C15 C16 C17 1.8(18) . . . . ?
C57 N5 C61 C60 2.6(14) . . . . ?
C57 C58 C59 C60 -0.3(15) . . . . ?
C58 C59 C60 C61 -2.3(14) . . . . ?
C59 C60 C61 N5 1.2(15) . . . . ?
C61 N5 C57 C58 -5.2(14) . . . . ?
C42A C41 C40A C39A -19(2) . . . . ?
C43A C38 C39A C40A 11.7(19) . . . . ?
C39A C38 C43A C42A -11.4(17) . . . . ?
C40A C41 C42A C43A 19.3(19) . . . . ?
F5A C53A C54A C55A -172(2) . . . . ?
C50A C51 C52 C53A 0.0 . . . . ?
C51 C50 C55 C54 -5(2) . . . . ?
C51 C50 C49A O13 -11(2) . . . . ?
C51 C50 C49A O14A 163.3(14) . . . . ?
C51 C50A C55A C54A 0.0 . . . . ?
C51 C50A C49B O13 31.5(13) . . . . ?
C51 C50A C49B O14A -149.2(11) . . . . ?
C51 C52 C53A F5A 173.9(18) . . . . ?
C51 C52 C53A C54A 0.0 . . . . ?
C52 C53 C54 C55 -19(3) . . . . ?
C52 C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C50A 0.0 . . . . ?
C55A C50A C51 C52 0.0 . . . . ?
C55A C50A C49B O13 -165.1(12) . . . . ?
C55A C50A C49B O14A 14.2(15) . . . . ?
C49A C50 C55 C54 -177.4(13) . . . . ?
C49A C50 C51 C52 -179.9(12) . . . . ?
C49B C50A C51 C52 165.8(12) . . . . ?
C49B C50A C55A C54A -161.5(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
