# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mag166bis_150k
_database_code_depnum_ccdc_archive 'CCDC 2162893'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler '
;University of Zurich 
Switzerland
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2021-02-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
giacomo.manfroni@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 O4'
_chemical_formula_sum            'C24 H22 O4'
_chemical_formula_weight         374.41
_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 0.0137 0.0067 '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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4540(7)
_cell_length_b                   5.4805(2)
_cell_length_c                   14.1111(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.263(4)
_cell_angle_gamma                90
_cell_volume                     933.45(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11881
_cell_measurement_temperature    150
_cell_measurement_theta_max      57.15
_cell_measurement_theta_min      3.19
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.2184
_exptl_absorpt_correction_T_min  0.0004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5213
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         56.730
_diffrn_reflns_theta_min         3.694
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1614
_reflns_number_total             1854
_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       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.1118
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.2849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C8(H8), C12(H12), C9(H9), C11(H11), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.48570(11) 0.3178(3) 0.34559(10) 0.0472(5) Uani 1 1 d . . . . .
O1 O 0.72375(11) 0.4438(3) 0.58558(11) 0.0516(5) Uani 1 1 d . . . . .
C3 C 0.58173(14) 0.0403(3) 0.58555(14) 0.0422(6) Uani 1 1 d . . . . .
H3 H 0.637530 0.069577 0.643782 0.051 Uiso 1 1 calc R U . . .
C1 C 0.65137(15) 0.3995(4) 0.51280(14) 0.0453(6) Uani 1 1 d . . . . .
H1 H 0.645373 0.501576 0.457321 0.054 Uiso 1 1 calc R U . . .
C7 C 0.52065(15) 0.4751(4) 0.15747(13) 0.0442(6) Uani 1 1 d . . . . .
C6 C 0.41363(16) 0.4917(4) 0.18872(15) 0.0466(6) Uani 1 1 d . . . . .
H6A H 0.350926 0.485895 0.129916 0.056 Uiso 1 1 calc R U . . .
H6B H 0.410722 0.650752 0.221226 0.056 Uiso 1 1 calc R U . . .
C2 C 0.57195(14) 0.1959(3) 0.50545(13) 0.0424(6) Uani 1 1 d . . . . .
C5 C 0.39987(16) 0.2887(4) 0.25788(14) 0.0459(6) Uani 1 1 d . . . . .
H5A H 0.326220 0.299581 0.272442 0.055 Uiso 1 1 calc R U . . .
H5B H 0.406248 0.127558 0.228006 0.055 Uiso 1 1 calc R U . . .
C4 C 0.48947(14) 0.1571(4) 0.41924(14) 0.0420(6) Uani 1 1 d . . . . .
C8 C 0.53768(18) 0.2865(4) 0.09675(16) 0.0502(6) Uani 1 1 d . . . . .
H8 H 0.481328 0.167959 0.075019 0.060 Uiso 1 1 calc R U . . .
C12 C 0.60527(17) 0.6439(4) 0.18883(16) 0.0510(6) Uani 1 1 d . . . . .
H12 H 0.595582 0.772989 0.230869 0.061 Uiso 1 1 calc R U . . .
C9 C 0.63567(19) 0.2695(4) 0.06764(16) 0.0543(6) Uani 1 1 d . . . . .
H9 H 0.645645 0.140985 0.025456 0.065 Uiso 1 1 calc R U . . .
C11 C 0.70293(18) 0.6271(4) 0.15997(19) 0.0579(7) Uani 1 1 d . . . . .
H11 H 0.759481 0.745266 0.181546 0.069 Uiso 1 1 calc R U . . .
C10 C 0.71895(18) 0.4381(4) 0.09948(17) 0.0558(7) Uani 1 1 d . . . . .
H10 H 0.786615 0.424961 0.080185 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C5 1.431(2) . ?
O2 C4 1.354(2) . ?
O1 C1 1.212(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.397(2) . ?
C3 C4 1.390(3) 3_656 ?
C1 H1 0.9500 . ?
C1 C2 1.478(3) . ?
C7 C6 1.506(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.390(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.517(3) . ?
C2 C4 1.402(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(3) . ?
C10 H10 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
C4 O2 C5 117.94(15) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 3_656 . ?
C4 C3 C2 120.56(18) 3_656 . ?
O1 C1 H1 118.1 . . ?
O1 C1 C2 123.76(18) . . ?
C2 C1 H1 118.1 . . ?
C8 C7 C6 120.35(18) . . ?
C12 C7 C6 121.52(18) . . ?
C12 C7 C8 118.13(18) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C7 C6 C5 113.10(16) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C3 C2 C1 118.74(17) . . ?
C3 C2 C4 120.57(17) . . ?
C4 C2 C1 120.68(17) . . ?
O2 C5 C6 107.21(16) . . ?
O2 C5 H5A 110.3 . . ?
O2 C5 H5B 110.3 . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
O2 C4 C3 124.59(17) . 3_656 ?
O2 C4 C2 116.54(16) . . ?
C3 C4 C2 118.87(17) 3_656 . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.81(19) . . ?
C9 C8 H8 119.6 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.1(2) . . ?
C11 C12 H12 119.4 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.40(19) . . ?
C10 C9 H9 119.8 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.19(19) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 C11 119.34(19) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?

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
O1 C1 C2 C3 -1.8(3) . . . . ?
O1 C1 C2 C4 179.28(17) . . . . ?
C3 C2 C4 O2 179.61(15) . . . . ?
C3 C2 C4 C3 -0.6(3) . . . 3_656 ?
C1 C2 C4 O2 -1.4(2) . . . . ?
C1 C2 C4 C3 178.33(16) . . . 3_656 ?
C7 C6 C5 O2 64.2(2) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C7 C12 C11 C10 -0.7(3) . . . . ?
C6 C7 C8 C9 -179.99(17) . . . . ?
C6 C7 C12 C11 179.92(19) . . . . ?
C5 O2 C4 C3 2.5(3) . . . 3_656 ?
C5 O2 C4 C2 -177.71(14) . . . . ?
C4 O2 C5 C6 179.33(15) . . . . ?
C4 C3 C2 C1 -178.34(16) 3_656 . . . ?
C4 C3 C2 C4 0.6(3) 3_656 . . . ?
C8 C7 C6 C5 68.7(2) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C12 C7 C6 C5 -110.5(2) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C12 C11 C10 C9 0.8(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mag188
_database_code_depnum_ccdc_archive 'CCDC 2162895'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler '
;University of Zurich 
Switzerland
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
giacomo.manfroni@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 O4'
_chemical_formula_sum            'C26 H26 O4'
_chemical_formula_weight         402.47
_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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.0988(6)
_cell_length_b                   8.7410(6)
_cell_length_c                   27.1654(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2160.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8117
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.990
_cell_measurement_theta_min      5.854
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0552 before and 0.0397 after correction.
The Ratio of minimum to maximum transmission is 0.9223.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14033
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.871
_diffrn_reflns_theta_min         5.853
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1817
_reflns_number_total             1995
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+0.6781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C13(H13), C1(H1), C12(H12), C11(H11), C10(H10)
;
_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
O2 O 0.67101(9) 0.18742(10) 0.55873(3) 0.0331(2) Uani 1 1 d . . . . .
O1 O 0.12461(11) 0.05643(14) 0.54505(4) 0.0518(3) Uani 1 1 d . . . . .
C4 C 0.58248(13) 0.09641(13) 0.53078(4) 0.0278(3) Uani 1 1 d . . . . .
C2 C 0.34872(13) -0.00809(14) 0.50568(4) 0.0290(3) Uani 1 1 d . . . . .
C3 C 0.43114(13) 0.08714(13) 0.53613(4) 0.0292(3) Uani 1 1 d . . . . .
H3 H 0.383362 0.146171 0.560750 0.035 Uiso 1 1 calc R U . . .
C8 C 0.97240(14) 0.35966(13) 0.66667(4) 0.0317(3) Uani 1 1 d . . . . .
C5 C 0.60650(14) 0.25780(13) 0.60151(4) 0.0317(3) Uani 1 1 d . . . . .
H5A H 0.568102 0.178575 0.624159 0.038 Uiso 1 1 calc R U . . .
H5B H 0.524260 0.325442 0.591729 0.038 Uiso 1 1 calc R U . . .
C6 C 0.72569(14) 0.34948(13) 0.62642(5) 0.0328(3) Uani 1 1 d . . . . .
H6A H 0.681754 0.405256 0.654522 0.039 Uiso 1 1 calc R U . . .
H6B H 0.762801 0.426710 0.602843 0.039 Uiso 1 1 calc R U . . .
C7 C 0.85611(14) 0.25597(13) 0.64535(4) 0.0335(3) Uani 1 1 d . . . . .
H7A H 0.821994 0.183593 0.670948 0.040 Uiso 1 1 calc R U . . .
H7B H 0.898573 0.195737 0.617960 0.040 Uiso 1 1 calc R U . . .
C9 C 0.94466(16) 0.44102(15) 0.70973(5) 0.0391(3) Uani 1 1 d . . . . .
H9 H 0.856165 0.423006 0.727360 0.047 Uiso 1 1 calc R U . . .
C13 C 1.10441(15) 0.38525(15) 0.64246(5) 0.0378(3) Uani 1 1 d . . . . .
H13 H 1.126657 0.329115 0.613456 0.045 Uiso 1 1 calc R U . . .
C1 C 0.18761(14) -0.01222(17) 0.51249(5) 0.0390(3) Uani 1 1 d . . . . .
H1 H 0.130592 -0.071571 0.490272 0.047 Uiso 1 1 calc R U . . .
C12 C 1.20486(16) 0.49249(17) 0.66023(5) 0.0454(3) Uani 1 1 d . . . . .
H12 H 1.294981 0.508589 0.643344 0.054 Uiso 1 1 calc R U . . .
C11 C 1.17392(17) 0.57504(17) 0.70211(6) 0.0476(4) Uani 1 1 d . . . . .
H11 H 1.241119 0.650089 0.713646 0.057 Uiso 1 1 calc R U . . .
C10 C 1.04438(18) 0.54805(17) 0.72730(5) 0.0477(4) Uani 1 1 d . . . . .
H10 H 1.023630 0.602881 0.756678 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C4 1.3632(14) . ?
O2 C5 1.4401(14) . ?
O1 C1 1.2129(17) . ?
C4 C2 1.4029(17) 5_656 ?
C4 C3 1.3871(17) . ?
C2 C3 1.3927(16) . ?
C2 C1 1.4780(17) . ?
C3 H3 0.9500 . ?
C8 C7 1.5088(16) . ?
C8 C9 1.3922(18) . ?
C8 C13 1.3875(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5087(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5300(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3878(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.395(2) . ?
C1 H1 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.376(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(2) . ?
C10 H10 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
C4 O2 C5 117.26(9) . . ?
O2 C4 C2 116.78(11) . 5_656 ?
O2 C4 C3 124.21(11) . . ?
C3 C4 C2 119.00(11) . 5_656 ?
C4 C2 C1 121.16(11) 5_656 . ?
C3 C2 C4 120.52(11) . 5_656 ?
C3 C2 C1 118.31(11) . . ?
C4 C3 C2 120.47(11) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C9 C8 C7 120.15(12) . . ?
C13 C8 C7 121.47(11) . . ?
C13 C8 C9 118.22(12) . . ?
O2 C5 H5A 110.3 . . ?
O2 C5 H5B 110.3 . . ?
O2 C5 C6 107.21(10) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C5 C6 C7 115.12(10) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C8 C7 C6 110.61(9) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.98(14) . . ?
C10 C9 H9 119.5 . . ?
C8 C13 H13 119.6 . . ?
C8 C13 C12 120.76(13) . . ?
C12 C13 H13 119.6 . . ?
O1 C1 C2 123.23(12) . . ?
O1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.27(14) . . ?
C11 C12 H12 119.9 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.59(13) . . ?
C10 C11 H11 120.2 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.13(14) . . ?
C11 C10 H10 119.9 . . ?

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
O2 C4 C3 C2 179.47(10) . . . . ?
O2 C5 C6 C7 -62.54(13) . . . . ?
C4 O2 C5 C6 179.09(9) . . . . ?
C4 C2 C3 C4 0.19(19) 5_656 . . . ?
C4 C2 C1 O1 176.27(13) 5_656 . . . ?
C2 C4 C3 C2 -0.19(19) 5_656 . . . ?
C3 C2 C1 O1 -4.3(2) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C8 C13 C12 C11 -0.2(2) . . . . ?
C5 O2 C4 C2 -169.45(10) . . . 5_656 ?
C5 O2 C4 C3 10.88(16) . . . . ?
C5 C6 C7 C8 176.51(11) . . . . ?
C7 C8 C9 C10 -173.68(12) . . . . ?
C7 C8 C13 C12 173.84(12) . . . . ?
C9 C8 C7 C6 67.64(15) . . . . ?
C9 C8 C13 C12 -1.56(18) . . . . ?
C13 C8 C7 C6 -107.67(13) . . . . ?
C13 C8 C9 C10 1.79(19) . . . . ?
C13 C12 C11 C10 1.8(2) . . . . ?
C1 C2 C3 C4 -179.21(11) . . . . ?
C12 C11 C10 C9 -1.6(2) . . . . ?

_olex2_date_sample_data_collection 2021-01-12
_olex2_date_sample_submission    2021-01-12
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MAG188
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bs210528_mag199_2
_database_code_depnum_ccdc_archive 'CCDC 2162896'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler '
;University of Zurich 
Switzerland
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2021-05-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H48 Cu2 F24 N6 O10, C7 H8, 2(O)'
_chemical_formula_sum            'C81 H56 Cu2 F24 N6 O12'
_chemical_formula_weight         1888.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C90 H50 Cu2 F24 N6 O10'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9300(2)
_cell_length_b                   15.7218(3)
_cell_length_c                   16.4219(3)
_cell_angle_alpha                100.0302(15)
_cell_angle_beta                 93.7146(16)
_cell_angle_gamma                96.8981(18)
_cell_volume                     2245.22(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17446
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      78.6920
_cell_measurement_theta_min      2.7390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             954
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 10 -3 0.0333
0 -10 3 0.0333
-5 6 1 0.0570
5 -6 -1 0.0570
0 0 11 0.0412
0 0 -11 0.0412
-6 2 -2 0.0673
6 -2 0 0.0794
0 6 7 0.0374
0 -9 -2 0.0305

_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1333 10.0784 -2.6549 0.9967 0.0790 0.0192
-0.1333 -10.0784 2.6549 -0.9967 -0.0790 -0.0192
-5.1461 5.6766 0.5858 0.4072 0.0329 0.9128
5.1461 -5.6766 -0.5858 -0.4072 -0.0329 -0.9128
-0.0581 -0.3418 10.5246 -0.0253 -0.9913 0.1292
0.0581 0.3418 -10.5246 0.0253 0.9913 -0.1292
-5.6699 1.8237 -1.5220 0.0090 0.3159 0.9487
5.7757 -1.8072 0.0735 -0.0056 -0.1825 -0.9832
0.0423 6.4560 6.7987 0.6454 -0.7547 0.1180
0.0035 -9.0016 -2.0000 -0.8908 0.3400 -0.0884

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29179
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.422
_diffrn_reflns_theta_min         2.743
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -25.00   0.50    1.00    --  -49.87  57.00-150.00   76
  2  ω   -128.00 -39.00   0.50    1.00    --  -49.87 -19.00-180.00  178
  3  ω    -62.00  25.00   0.50    1.00    --  -49.87  19.00 120.00  174
  4  ω   -122.00 -39.00   0.50    1.00    --  -49.87 -57.00 -60.00  166
  5  ω     31.00 119.00   0.50    1.00    --   49.87  68.00 106.20  176
  6  ω    -21.00  70.00   0.50    1.00    --   49.87 -70.00 -21.39  182
  7  ω    -87.00 -52.00   0.50    4.00    --  -88.50  70.00 -31.42   70
  8  ω    -87.00 -58.00   0.50    4.00    --  -88.50  70.00-117.27   58
  9  ω    -93.00 -55.00   0.50    4.00    --  -88.50  70.00-146.09   76
 10  ω    -96.00 -69.00   0.50    4.00    --  -88.50  70.00  76.12   54
 11  ω     99.00 176.00   0.50    4.00    --  110.00  45.00  60.00  154
 12  ω     39.00 100.00   0.50    4.00    --  110.00 -70.00-151.90  122
 13  ω    105.00 159.00   0.50    4.00    --  110.00  45.00  30.00  108
 14  ω     33.00 124.00   0.50    4.00    --  110.00 -30.00  60.00  182
 15  ω     92.00 122.00   0.50    4.00    --  110.00 -15.00   0.00   60
 16  ω     95.00 122.00   0.50    4.00    --  110.00 -69.00 134.04   54
 17  ω    146.00 173.00   0.50    4.00    --  110.00  15.00 120.00   54
 18  ω     32.00  76.00   0.50    4.00    --  110.00 -30.00-180.00   88
 19  ω    114.00 143.00   0.50    4.00    --  110.00  15.00 120.00   58
 20  ω     54.00 107.00   0.50    4.00    --  110.00 -70.00 -87.92  106
 21  ω     92.00 118.00   0.50    4.00    --  110.00 -30.00-180.00   52
 22  ω     48.00  75.00   0.50    4.00    --  110.00 -15.00   0.00   54
 23  ω     33.00 114.00   0.50    4.00    --  110.00 -15.00  90.00  162
 24  ω    145.00 171.00   0.50    4.00    --  110.00  30.00   0.00   52
 25  ω     43.00 127.00   0.50    4.00    --  110.00 -70.00  96.32  168
 26  ω     67.00 130.00   0.50    4.00    --  110.00 -70.00  34.35  126
 27  ω     46.00 126.00   0.50    4.00    --  110.00 -70.00-131.09  160
 28  ω     79.00 106.00   0.50    4.00    --  110.00 -70.00 -37.57   54
 29  ω     48.00  93.00   0.50    4.00    --  110.00 -70.00 168.98   90
 30  ω     34.00 123.00   0.50    4.00    --  110.00 -45.00 -30.00  178
 31  ω     70.00 125.00   0.50    4.00    --  110.00 -70.00  63.50  110
 32  ω     43.00 117.00   0.50    4.00    --  110.00 -70.00  -9.53  148
 33  ω     34.00 123.00   0.50    4.00    --  110.00 -45.00-120.00  178
 34  ω    106.00 133.00   0.50    4.00    --  110.00  45.00  90.00   54
 35  ω     97.00 140.00   0.50    4.00    --  110.00  30.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0299165000
_diffrn_orient_matrix_UB_12      0.0987531000
_diffrn_orient_matrix_UB_13      0.0009670000
_diffrn_orient_matrix_UB_21      -0.0356114000
_diffrn_orient_matrix_UB_22      -0.0166978000
_diffrn_orient_matrix_UB_23      -0.0949271000
_diffrn_orient_matrix_UB_31      -0.1681294000
_diffrn_orient_matrix_UB_32      0.0071786000
_diffrn_orient_matrix_UB_33      0.0115793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8012
_reflns_number_total             9228
_reflns_odcompleteness_completeness 97.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.818
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9228
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1796P)²+1.5075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.2463
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C36
 1.53 with sigma of 0.02
 C37B-F12B
 1.32 with sigma of 0.02
 F12-C37
 1.32 with sigma of 0.02
 C41-C42 = C41-C46 = C43-C44
 1.39 with sigma of 0.02
 C47-C41
 1.51 with sigma of 0.02
 C42-C43 = C44-C45 = C45-C46
 1.38 with sigma of 0.02
 C51-C56 = C51-C52 = C55-C54
 1.39 with sigma of 0.02
 C57-C51
 1.51 with sigma of 0.02
 C56-C55 = C54-C53 = C53-C52
 1.38 with sigma of 0.02
 C42-C44
 2.39 with sigma of 0.04
 C47-C42 = C47-C46
 2.52 with sigma of 0.04
 C41-C43
 2.42 with sigma of 0.04
 C41-C45
 2.41 with sigma of 0.04
 C43-C45 = C44-C46
 2.4 with sigma of 0.04
 C56-C54
 2.39 with sigma of 0.04
 C55-C53 = C54-C52
 2.4 with sigma of 0.04
 C51-C53
 2.41 with sigma of 0.04
 C51-C55
 2.42 with sigma of 0.04
 C57-C56 = C57-C52
 2.52 with sigma of 0.04
 F10B-F11B \\sim F11B-F12B
 with sigma of 0.02
 C41-C42 \\sim C42-C43 \\sim C43-C44 \\sim C44-C45 \\sim C45-C46 \\sim C46-C41
 with sigma of 0.02
 C41-C45 \\sim C41-C43 \\sim C46-C44 \\sim C42-C46 \\sim C43-C45 \\sim C42-C44
 with sigma of 0.04
 C47-C46 \\sim C47-C42
 with sigma of 0.04
 C51-C56 \\sim C56-C55 \\sim C55-C54 \\sim C54-C53 \\sim C53-C52 \\sim C52-C51
 with sigma of 0.02
 C51-C53 \\sim C51-C55 \\sim C52-C54 \\sim C56-C52 \\sim C55-C53 \\sim C56-C54
 with sigma of 0.04
 C57-C52 \\sim C57-C56
 with sigma of 0.04
3. Restrained planarity
 C41, C42, C43, C44, C45, C46, C47
 with sigma of 0.1
 C51, C52, C53, C54, C55, C56, C57
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 F12, C37
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F12B, C37B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C41, C42, C43, C44, C45, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C52, C53, C54, C55, C56, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) C33(0.5)
 C34(0.5) C35(0.5) H35(0.5) C36(0.5) C37(0.5) C51(0.25) C52(0.25) H52(0.25)
 C53(0.25) H53(0.25) C54(0.25) H54(0.25) C55(0.25) H55(0.25) C56(0.25)
 H56(0.25) C57(0.25) H57A(0.25) H57B(0.25) H57C(0.25) F7B(0.5) F8B(0.5)
 F9B(0.5) F10B(0.5) F11B(0.5) F12B(0.5) O6(0.5) O7(0.5) C33B(0.5) C34B(0.5)
 C35B(0.5) H35B(0.5) C36B(0.5) C37B(0.5) C41(0.25) C42(0.25) H42(0.25)
 C43(0.25) H43(0.25) C44(0.25) H44(0.25) C45(0.25) H45(0.25) C46(0.25)
 H46(0.25) C47(0.25) H47A(0.25) H47B(0.25) H47C(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C30(H30), C35(H35), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C35B(H35B), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
7.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.500000 0.000000 0.02638(18) Uani 1 2 d S . P . .
Cu2 Cu 1.000000 1.000000 -0.500000 0.03250(19) Uani 1 2 d S . P . .
F1 F 0.0246(3) 0.5302(2) 0.09078(17) 0.0692(7) Uani 1 1 d . . . . .
F2 F 0.1306(3) 0.46484(19) 0.17611(18) 0.0747(8) Uani 1 1 d . . . . .
F3 F 0.1028(3) 0.5986(2) 0.2125(2) 0.0906(11) Uani 1 1 d . . . . .
F4 F 0.5933(4) 0.7243(3) 0.29236(18) 0.131(2) Uani 1 1 d . . . . .
F5 F 0.7211(4) 0.77173(18) 0.20500(18) 0.0828(9) Uani 1 1 d . . . . .
F6 F 0.7651(5) 0.6579(2) 0.2430(3) 0.1332(19) Uani 1 1 d . . . . .
O1 O 0.7182(2) 0.92171(14) 0.02628(12) 0.0391(5) Uani 1 1 d . . . . .
O2 O 0.3037(2) 0.51968(13) 0.04828(12) 0.0334(4) Uani 1 1 d . . . . .
O3 O 0.6045(2) 0.62512(13) 0.08779(12) 0.0348(4) Uani 1 1 d . . . . .
O4 O 1.1762(3) 0.98270(17) -0.40435(15) 0.0498(6) Uani 1 1 d . . . . .
O5 O 1.0957(3) 0.91288(16) -0.58066(14) 0.0472(6) Uani 1 1 d . . . . .
N1 N 0.4503(3) 0.56676(14) -0.08912(13) 0.0284(5) Uani 1 1 d . . . . .
N2 N 0.6482(3) 0.75768(15) -0.26266(14) 0.0328(5) Uani 1 1 d . . . . .
N3 N 0.8606(3) 0.90178(17) -0.47097(14) 0.0363(5) Uani 1 1 d . . . . .
C1 C 0.5521(3) 0.63015(16) -0.10521(15) 0.0275(5) Uani 1 1 d . . . . .
H1 H 0.644334 0.645608 -0.070643 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5286(3) 0.67424(17) -0.17028(16) 0.0285(5) Uani 1 1 d . . . . .
C3 C 0.6413(3) 0.74686(17) -0.18370(16) 0.0296(5) Uani 1 1 d . . . . .
C4 C 0.7276(3) 0.80123(18) -0.11713(16) 0.0312(6) Uani 1 1 d . . . . .
H4 H 0.721923 0.789231 -0.062595 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8226(3) 0.87357(18) -0.13076(16) 0.0320(6) Uani 1 1 d . . . . .
C6 C 0.9127(3) 0.93703(17) -0.06235(16) 0.0325(6) Uani 1 1 d . . . . .
C7 C 0.8584(3) 0.96047(18) 0.01563(16) 0.0327(6) Uani 1 1 d . . . . .
C8 C 1.0549(3) 0.97706(18) -0.07652(17) 0.0338(6) Uani 1 1 d . . . . .
H8 H 1.093124 0.961230 -0.128904 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8289(4) 0.88502(19) -0.21316(17) 0.0352(6) Uani 1 1 d . . . . .
H9 H 0.891166 0.933658 -0.225594 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7443(3) 0.82541(18) -0.27670(16) 0.0330(6) Uani 1 1 d . . . . .
C11 C 0.7531(4) 0.8310(2) -0.36606(17) 0.0382(7) Uani 1 1 d . . . . .
C12 C 0.8482(3) 0.89620(19) -0.39082(16) 0.0332(6) Uani 1 1 d . . . . .
H12 H 0.907310 0.938901 -0.349329 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6693(5) 0.7691(3) -0.4281(2) 0.0625(12) Uani 1 1 d . . . . .
H13 H 0.603880 0.722648 -0.414054 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6811(6) 0.7751(3) -0.5102(2) 0.0750(16) Uani 1 1 d . . . . .
H14 H 0.622184 0.733881 -0.552960 0.090 Uiso 1 1 calc R U . . .
C15 C 0.7792(5) 0.8416(3) -0.52953(19) 0.0546(10) Uani 1 1 d . . . . .
H15 H 0.789215 0.844653 -0.586220 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3941(4) 0.6492(2) -0.22110(18) 0.0373(6) Uani 1 1 d . . . . .
H16 H 0.375269 0.676253 -0.267444 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2878(4) 0.5846(2) -0.2038(2) 0.0419(7) Uani 1 1 d . . . . .
H17 H 0.194896 0.567485 -0.237523 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3191(3) 0.54521(18) -0.13666(18) 0.0331(6) Uani 1 1 d . . . . .
H18 H 0.245452 0.501725 -0.123991 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6621(4) 0.9372(2) 0.10666(18) 0.0410(7) Uani 1 1 d . . . . .
H19A H 0.643230 0.998496 0.121590 0.049 Uiso 1 1 calc R U . . .
H19B H 0.736310 0.925273 0.149305 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5164(4) 0.8761(2) 0.1012(2) 0.0430(7) Uani 1 1 d . . . . .
H20A H 0.479400 0.879914 0.157066 0.052 Uiso 1 1 calc R U . . .
H20B H 0.536367 0.815502 0.082348 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3937(4) 0.8971(3) 0.0415(3) 0.0519(8) Uani 1 1 d . . . . .
H21A H 0.372200 0.957326 0.060744 0.062 Uiso 1 1 calc R U . . .
H21B H 0.430941 0.894104 -0.014296 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2493(4) 0.8346(2) 0.0356(2) 0.0464(7) Uani 1 1 d . . . . .
C23 C 0.2105(6) 0.7674(4) -0.0293(4) 0.0825(16) Uani 1 1 d . . . . .
H23 H 0.274919 0.760094 -0.073100 0.099 Uiso 1 1 calc R U . . .
C24 C 0.0807(7) 0.7094(4) -0.0333(5) 0.105(2) Uani 1 1 d . . . . .
H24 H 0.055213 0.663801 -0.080066 0.126 Uiso 1 1 calc R U . . .
C25 C -0.0117(5) 0.7178(4) 0.0304(5) 0.092(2) Uani 1 1 d . . . . .
H25 H -0.098620 0.676242 0.029620 0.111 Uiso 1 1 calc R U . . .
C26 C 0.0225(6) 0.7857(5) 0.0940(5) 0.096(2) Uani 1 1 d . . . . .
H26 H -0.044083 0.793824 0.136756 0.115 Uiso 1 1 calc R U . . .
C27 C 0.1536(6) 0.8439(4) 0.0980(3) 0.0708(12) Uani 1 1 d . . . . .
H27 H 0.177517 0.890492 0.144024 0.085 Uiso 1 1 calc R U . . .
C28 C 0.1359(4) 0.5410(3) 0.1501(2) 0.0483(8) Uani 1 1 d . . . . .
C29 C 0.2902(3) 0.56312(19) 0.11840(18) 0.0341(6) Uani 1 1 d . . . . .
C30 C 0.3970(4) 0.6221(2) 0.17222(19) 0.0405(7) Uani 1 1 d . . . . .
H30 H 0.367468 0.648260 0.224298 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5461(3) 0.64497(18) 0.15335(17) 0.0333(6) Uani 1 1 d . . . . .
C32 C 0.6559(4) 0.7004(2) 0.2254(2) 0.0420(7) Uani 1 1 d . . . . .
F7 F 1.4237(9) 1.0775(6) -0.3114(6) 0.127(4) Uani 0.5 1 d . . P A 1
F8 F 1.5738(7) 1.0028(6) -0.3808(4) 0.100(2) Uani 0.5 1 d . . P A 1
F9 F 1.4189(19) 0.9584(15) -0.2996(8) 0.126(7) Uani 0.5 1 d . . P A 1
F10 F 1.4477(11) 0.8698(7) -0.6500(5) 0.128(3) Uani 0.5 1 d . . P A 1
F11 F 1.2726(11) 0.9125(9) -0.7116(4) 0.134(4) Uani 0.5 1 d . . P A 1
F12 F 1.221(3) 0.7939(10) -0.6791(12) 0.256(15) Uani 0.5 1 d D . P A 1
C33 C 1.4303(12) 0.9997(8) -0.3534(6) 0.077(3) Uani 0.5 1 d . . P A 1
C34 C 1.3056(8) 0.9737(5) -0.4248(4) 0.0445(14) Uani 0.5 1 d . . P A 1
C35 C 1.3451(10) 0.9364(6) -0.5030(5) 0.0589(19) Uani 0.5 1 d . . P A 1
H35 H 1.447679 0.928389 -0.509502 0.071 Uiso 0.5 1 calc R U P A 1
C36 C 1.2372(10) 0.9101(6) -0.5723(5) 0.0533(17) Uani 0.5 1 d D . P A 1
C37 C 1.3016(17) 0.8666(9) -0.6510(7) 0.098(4) Uani 0.5 1 d D . P A 1
C51 C 1.0063(13) 0.3361(7) -0.5259(7) 0.042(3) Uiso 0.25 1 d D U P B 1
C52 C 1.0809(17) 0.3864(9) -0.5714(8) 0.074(5) Uiso 0.25 1 d D U P B 1
H52 H 1.148081 0.436698 -0.545417 0.088 Uiso 0.25 1 calc R U P B 1
C53 C 1.0604(15) 0.3655(8) -0.6535(7) 0.051(3) Uiso 0.25 1 d D U P B 1
H53 H 1.115064 0.399766 -0.686903 0.061 Uiso 0.25 1 calc R U P B 1
C54 C 0.9597(18) 0.2941(9) -0.6899(8) 0.053(4) Uiso 0.25 1 d D U P B 1
H54 H 0.947638 0.279244 -0.748751 0.063 Uiso 0.25 1 calc R U P B 1
C55 C 0.877(2) 0.2441(11) -0.6459(8) 0.073(5) Uiso 0.25 1 d D U P B 1
H55 H 0.807883 0.194921 -0.672179 0.087 Uiso 0.25 1 calc R U P B 1
C56 C 0.8986(19) 0.2676(10) -0.5617(8) 0.071(5) Uiso 0.25 1 d D U P B 1
H56 H 0.839012 0.236580 -0.527712 0.085 Uiso 0.25 1 calc R U P B 1
C57 C 1.024(4) 0.364(2) -0.4320(11) 0.129(11) Uiso 0.25 1 d D U P B 1
H57A H 0.982581 0.419387 -0.416821 0.194 Uiso 0.25 1 calc R U P B 1
H57B H 1.131107 0.372119 -0.412079 0.194 Uiso 0.25 1 calc R U P B 1
H57C H 0.968331 0.319418 -0.406610 0.194 Uiso 0.25 1 calc R U P B 1
F7B F 1.3637(10) 0.8149(6) -0.3420(4) 0.111(3) Uani 0.5 1 d . . P A 2
F8B F 1.2159(9) 0.8934(6) -0.2751(3) 0.102(2) Uani 0.5 1 d . . P A 2
F9B F 1.438(3) 0.9412(17) -0.3113(13) 0.173(10) Uani 0.5 1 d . . P A 2
F10B F 1.0533(9) 0.7354(6) -0.6592(6) 0.126(3) Uani 0.5 1 d D . P A 2
F11B F 1.2869(10) 0.7342(7) -0.6230(5) 0.122(3) Uani 0.5 1 d D . P A 2
F12B F 1.2273(14) 0.8138(9) -0.7036(5) 0.102(3) Uani 0.5 1 d D . P A 2
O6 O 1.0112(14) 0.4779(7) -0.6162(6) 0.122(4) Uani 0.5 1 d . . P C 2
O7 O 0.9990(12) 0.3054(7) -0.7091(6) 0.093(3) Uiso 0.5 1 d . . P D 2
C33B C 1.3126(10) 0.8923(8) -0.3343(6) 0.069(2) Uani 0.5 1 d . . P A 2
C34B C 1.2374(8) 0.9109(5) -0.4148(4) 0.0474(15) Uani 0.5 1 d . . P A 2
C35B C 1.2441(10) 0.8502(6) -0.4878(5) 0.0548(18) Uani 0.5 1 d . . P A 2
H35B H 1.300039 0.802905 -0.484954 0.066 Uiso 0.5 1 calc R U P A 2
C36B C 1.1718(9) 0.8562(5) -0.5644(4) 0.0462(15) Uani 0.5 1 d . . P A 2
C37B C 1.1839(12) 0.7810(6) -0.6378(6) 0.064(2) Uani 0.5 1 d D . P A 2
C41 C 0.487(2) 0.5054(13) -0.5528(9) 0.097(6) Uani 0.25 1 d D U P E -1
C42 C 0.592(2) 0.4477(12) -0.5500(11) 0.091(6) Uani 0.25 1 d D U P E -1
H42 H 0.639639 0.426745 -0.598059 0.110 Uiso 0.25 1 calc R U P E -1
C43 C 0.624(3) 0.4212(14) -0.4763(14) 0.116(7) Uani 0.25 1 d D U P E -1
H43 H 0.695500 0.381242 -0.472971 0.139 Uiso 0.25 1 calc R U P E -1
C44 C 0.555(3) 0.4521(17) -0.4082(12) 0.117(7) Uani 0.25 1 d D U P E -1
H44 H 0.579952 0.434275 -0.357153 0.140 Uiso 0.25 1 calc R U P E -1
C45 C 0.451(3) 0.5085(19) -0.4116(11) 0.123(8) Uani 0.25 1 d D U P E -1
H45 H 0.404495 0.529519 -0.363020 0.148 Uiso 0.25 1 calc R U P E -1
C46 C 0.413(3) 0.5348(17) -0.4843(12) 0.104(7) Uani 0.25 1 d D U P E -1
H46 H 0.338030 0.572307 -0.487687 0.125 Uiso 0.25 1 calc R U P E -1
C47 C 0.458(3) 0.5308(18) -0.6341(12) 0.105(7) Uani 0.25 1 d D U P E -1
H47A H 0.553410 0.536945 -0.660497 0.158 Uiso 0.25 1 calc R U P E -1
H47B H 0.417400 0.586469 -0.626238 0.158 Uiso 0.25 1 calc R U P E -1
H47C H 0.385275 0.485882 -0.669496 0.158 Uiso 0.25 1 calc R U P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 2.006(2) . ?
Cu1 O2 2.006(2) 2_665 ?
Cu1 O3 2.2838(19) . ?
Cu1 O3 2.2839(19) 2_665 ?
Cu1 N1 2.001(2) 2_665 ?
Cu1 N1 2.001(2) . ?
Cu2 O4 2.225(3) 2_774 ?
Cu2 O4 2.225(3) . ?
Cu2 O5 2.039(3) . ?
Cu2 O5 2.039(3) 2_774 ?
Cu2 N3 2.008(2) . ?
Cu2 N3 2.008(2) 2_774 ?
F1 C28 1.320(5) . ?
F2 C28 1.336(5) . ?
F3 C28 1.319(4) . ?
F4 C32 1.284(4) . ?
F5 C32 1.306(4) . ?
F6 C32 1.292(5) . ?
O1 C7 1.361(3) . ?
O1 C19 1.434(3) . ?
O2 C29 1.253(4) . ?
O3 C31 1.234(3) . ?
O4 C34 1.241(7) . ?
O4 C34B 1.303(8) . ?
O5 C36 1.269(9) . ?
O5 C36B 1.237(8) . ?
N1 C1 1.340(3) . ?
N1 C18 1.338(4) . ?
N2 C3 1.341(3) . ?
N2 C10 1.347(3) . ?
N3 C12 1.345(3) . ?
N3 C15 1.333(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(4) . ?
C2 C3 1.485(3) . ?
C2 C16 1.392(4) . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C5 C6 1.485(4) . ?
C5 C9 1.400(4) . ?
C6 C7 1.404(4) . ?
C6 C8 1.400(4) . ?
C7 C8 1.392(4) 2_775 ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 C11 1.492(4) . ?
C11 C12 1.385(4) . ?
C11 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.377(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.509(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.527(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(5) . ?
C22 C23 1.358(6) . ?
C22 C27 1.375(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.349(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.527(4) . ?
C29 C30 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(4) . ?
C31 C32 1.551(4) . ?
F7 F10 1.567(15) 2_874 ?
F7 C33 1.306(13) . ?
F8 C33 1.384(13) . ?
F9 C33 1.187(18) . ?
F10 C37 1.298(17) . ?
F11 C37 1.356(17) . ?
F12 C37 1.270(16) . ?
C33 C34 1.529(11) . ?
C34 C35 1.400(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.412(12) . ?
C36 C37 1.534(11) . ?
C51 C52 1.331(11) . ?
C51 C56 1.375(11) . ?
C51 C57 1.521(16) . ?
C52 H52 0.9500 . ?
C52 C53 1.326(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.371(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.345(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.362(11) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
F7B C33B 1.338(13) . ?
F8B C33B 1.341(12) . ?
F9B C33B 1.27(3) . ?
F10B C37B 1.287(13) . ?
F11B C37B 1.281(12) . ?
F12B C37B 1.335(12) . ?
C33B C34B 1.533(11) . ?
C34B C35B 1.405(11) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.401(10) . ?
C36B C37B 1.553(11) . ?
C41 C42 1.382(12) . ?
C41 C46 1.379(12) . ?
C41 C47 1.474(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.357(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.365(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.366(12) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

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
O2 Cu1 O2 180.0 . 2_665 ?
O2 Cu1 O3 93.27(8) 2_665 . ?
O2 Cu1 O3 86.73(8) 2_665 2_665 ?
O2 Cu1 O3 93.27(8) . 2_665 ?
O2 Cu1 O3 86.73(8) . . ?
O3 Cu1 O3 180.0 . 2_665 ?
N1 Cu1 O2 90.41(9) 2_665 2_665 ?
N1 Cu1 O2 89.59(9) . 2_665 ?
N1 Cu1 O2 89.59(9) 2_665 . ?
N1 Cu1 O2 90.41(9) . . ?
N1 Cu1 O3 88.69(8) . 2_665 ?
N1 Cu1 O3 91.31(8) 2_665 2_665 ?
N1 Cu1 O3 91.31(8) . . ?
N1 Cu1 O3 88.69(8) 2_665 . ?
N1 Cu1 N1 180.0 2_665 . ?
O4 Cu2 O4 180.0 2_774 . ?
O5 Cu2 O4 86.42(10) . . ?
O5 Cu2 O4 93.58(10) . 2_774 ?
O5 Cu2 O4 86.42(10) 2_774 2_774 ?
O5 Cu2 O4 93.58(10) 2_774 . ?
O5 Cu2 O5 180.0 2_774 . ?
N3 Cu2 O4 89.80(10) . 2_774 ?
N3 Cu2 O4 90.20(10) . . ?
N3 Cu2 O4 90.20(10) 2_774 2_774 ?
N3 Cu2 O4 89.80(10) 2_774 . ?
N3 Cu2 O5 89.97(10) 2_774 . ?
N3 Cu2 O5 90.03(10) 2_774 2_774 ?
N3 Cu2 O5 90.03(10) . . ?
N3 Cu2 O5 89.97(10) . 2_774 ?
N3 Cu2 N3 180.0(2) . 2_774 ?
C7 O1 C19 119.3(2) . . ?
C29 O2 Cu1 125.62(19) . . ?
C31 O3 Cu1 117.55(17) . . ?
C34 O4 Cu2 118.8(4) . . ?
C34B O4 Cu2 118.7(3) . . ?
C36 O5 Cu2 120.0(4) . . ?
C36B O5 Cu2 128.0(4) . . ?
C1 N1 Cu1 120.19(18) . . ?
C18 N1 Cu1 120.52(17) . . ?
C18 N1 C1 119.2(2) . . ?
C3 N2 C10 117.3(2) . . ?
C12 N3 Cu2 119.70(19) . . ?
C15 N3 Cu2 121.5(2) . . ?
C15 N3 C12 118.8(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(2) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 121.1(2) . . ?
C1 C2 C16 117.5(2) . . ?
C16 C2 C3 121.3(2) . . ?
N2 C3 C2 115.7(2) . . ?
N2 C3 C4 123.4(2) . . ?
C4 C3 C2 120.8(2) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.8(2) . . ?
C4 C5 C9 116.8(2) . . ?
C9 C5 C6 120.4(2) . . ?
C7 C6 C5 122.2(3) . . ?
C8 C6 C5 119.2(3) . . ?
C8 C6 C7 118.6(2) . . ?
O1 C7 C6 116.8(2) . . ?
O1 C7 C8 123.3(3) . 2_775 ?
C8 C7 C6 119.9(3) 2_775 . ?
C6 C8 H8 119.2 . . ?
C7 C8 C6 121.6(3) 2_775 . ?
C7 C8 H8 119.2 2_775 . ?
C5 C9 H9 120.0 . . ?
C10 C9 C5 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 122.7(2) . . ?
N2 C10 C11 114.7(2) . . ?
C9 C10 C11 122.6(2) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 C13 117.1(3) . . ?
C13 C11 C10 121.1(3) . . ?
N3 C12 C11 122.9(3) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C11 C13 H13 120.0 . . ?
C14 C13 C11 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.9(3) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C2 C16 H16 120.1 . . ?
C17 C16 C2 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
N1 C18 C17 121.8(2) . . ?
N1 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
O1 C19 H19A 110.4 . . ?
O1 C19 H19B 110.4 . . ?
O1 C19 C20 106.4(2) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C19 C20 C21 112.3(3) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 111.7(3) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C23 C22 C21 122.2(4) . . ?
C23 C22 C27 117.8(4) . . ?
C27 C22 C21 120.0(4) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(6) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 120.4(5) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
F1 C28 F2 105.7(3) . . ?
F1 C28 C29 112.0(3) . . ?
F2 C28 C29 109.4(3) . . ?
F3 C28 F1 107.5(4) . . ?
F3 C28 F2 106.9(3) . . ?
F3 C28 C29 114.8(3) . . ?
O2 C29 C28 113.1(3) . . ?
O2 C29 C30 129.7(3) . . ?
C30 C29 C28 117.0(3) . . ?
C29 C30 H30 118.3 . . ?
C29 C30 C31 123.3(3) . . ?
C31 C30 H30 118.3 . . ?
O3 C31 C30 129.2(3) . . ?
O3 C31 C32 114.6(3) . . ?
C30 C31 C32 116.1(3) . . ?
F4 C32 F5 106.3(3) . . ?
F4 C32 F6 108.1(4) . . ?
F4 C32 C31 114.5(3) . . ?
F5 C32 C31 111.9(3) . . ?
F6 C32 F5 105.4(4) . . ?
F6 C32 C31 110.2(3) . . ?
C33 F7 F10 99.2(9) . 2_874 ?
C37 F10 F7 135.4(10) . 2_874 ?
F7 C33 F8 105.5(10) . . ?
F7 C33 C34 111.7(8) . . ?
F8 C33 C34 112.4(8) . . ?
F9 C33 F7 100.1(14) . . ?
F9 C33 F8 111.2(12) . . ?
F9 C33 C34 114.9(12) . . ?
O4 C34 C33 114.5(6) . . ?
O4 C34 C35 127.1(7) . . ?
C35 C34 C33 118.2(7) . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.1(8) . . ?
C36 C35 H35 119.0 . . ?
O5 C36 C35 131.8(7) . . ?
O5 C36 C37 114.1(8) . . ?
C35 C36 C37 114.0(9) . . ?
F10 C37 F11 101.1(11) . . ?
F10 C37 C36 117.5(10) . . ?
F11 C37 C36 107.6(10) . . ?
F12 C37 F10 118.0(16) . . ?
F12 C37 F11 101.6(16) . . ?
F12 C37 C36 108.8(12) . . ?
C52 C51 C56 121.5(11) . . ?
C52 C51 C57 118.4(12) . . ?
C56 C51 C57 119.3(12) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(12) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.5(11) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 122.9(11) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 H55 121.7 . . ?
C54 C55 C56 116.6(12) . . ?
C56 C55 H55 121.7 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 119.9(11) . . ?
C55 C56 H56 120.0 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
F7B C33B F8B 106.0(9) . . ?
F7B C33B C34B 114.4(8) . . ?
F8B C33B C34B 111.3(7) . . ?
F9B C33B F7B 98.7(13) . . ?
F9B C33B F8B 113.7(14) . . ?
F9B C33B C34B 112.0(11) . . ?
O4 C34B C33B 113.4(7) . . ?
O4 C34B C35B 129.6(6) . . ?
C35B C34B C33B 117.1(7) . . ?
C34B C35B H35B 118.5 . . ?
C36B C35B C34B 122.9(7) . . ?
C36B C35B H35B 118.5 . . ?
O5 C36B C35B 128.1(7) . . ?
O5 C36B C37B 115.7(6) . . ?
C35B C36B C37B 116.2(7) . . ?
F10B C37B F12B 107.4(11) . . ?
F10B C37B C36B 109.8(8) . . ?
F11B C37B F10B 112.5(10) . . ?
F11B C37B F12B 103.9(9) . . ?
F11B C37B C36B 113.2(8) . . ?
F12B C37B C36B 109.9(9) . . ?
C42 C41 C47 115.2(13) . . ?
C46 C41 C42 121.7(14) . . ?
C46 C41 C47 123.1(14) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(13) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(14) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.3(14) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(13) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 120.9 . . ?
C45 C46 C41 118.1(14) . . ?
C45 C46 H46 120.9 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C29 C28 -159.8(2) . . . . ?
Cu1 O2 C29 C30 15.0(5) . . . . ?
Cu1 O3 C31 C30 -25.0(4) . . . . ?
Cu1 O3 C31 C32 152.7(2) . . . . ?
Cu1 N1 C1 C2 175.0(2) . . . . ?
Cu1 N1 C18 C17 -173.6(3) . . . . ?
Cu2 O4 C34 C33 155.9(6) . . . . ?
Cu2 O4 C34 C35 -29.9(10) . . . . ?
Cu2 O4 C34B C33B -159.9(5) . . . . ?
Cu2 O4 C34B C35B 20.3(10) . . . . ?
Cu2 O5 C36 C35 23.3(12) . . . . ?
Cu2 O5 C36 C37 -160.0(7) . . . . ?
Cu2 O5 C36B C35B -17.5(11) . . . . ?
Cu2 O5 C36B C37B 160.3(5) . . . . ?
Cu2 N3 C12 C11 179.2(3) . . . . ?
Cu2 N3 C15 C14 -178.6(4) . . . . ?
F1 C28 C29 O2 -41.0(4) . . . . ?
F1 C28 C29 C30 143.5(3) . . . . ?
F2 C28 C29 O2 75.9(4) . . . . ?
F2 C28 C29 C30 -99.7(4) . . . . ?
F3 C28 C29 O2 -164.0(3) . . . . ?
F3 C28 C29 C30 20.5(5) . . . . ?
O1 C19 C20 C21 -65.0(4) . . . . ?
O2 C29 C30 C31 1.8(6) . . . . ?
O3 C31 C32 F4 177.0(4) . . . . ?
O3 C31 C32 F5 56.0(4) . . . . ?
O3 C31 C32 F6 -60.9(4) . . . . ?
O4 C34 C35 C36 5.7(14) . . . . ?
O4 C34B C35B C36B -4.5(14) . . . . ?
O5 C36 C37 F10 172.7(10) . . . . ?
O5 C36 C37 F11 59.5(13) . . . . ?
O5 C36 C37 F12 -50(2) . . . . ?
O5 C36B C37B F10B -66.8(11) . . . . ?
O5 C36B C37B F11B 166.7(9) . . . . ?
O5 C36B C37B F12B 51.1(11) . . . . ?
N1 C1 C2 C3 177.2(2) . . . . ?
N1 C1 C2 C16 -1.3(4) . . . . ?
N2 C3 C4 C5 2.9(5) . . . . ?
N2 C10 C11 C12 -179.1(3) . . . . ?
N2 C10 C11 C13 -1.1(5) . . . . ?
C1 N1 C18 C17 2.3(4) . . . . ?
C1 C2 C3 N2 150.2(3) . . . . ?
C1 C2 C3 C4 -32.5(4) . . . . ?
C1 C2 C16 C17 2.2(5) . . . . ?
C2 C3 C4 C5 -174.3(3) . . . . ?
C2 C16 C17 C18 -1.0(5) . . . . ?
C3 N2 C10 C9 -2.9(5) . . . . ?
C3 N2 C10 C11 176.8(3) . . . . ?
C3 C2 C16 C17 -176.3(3) . . . . ?
C3 C4 C5 C6 177.0(3) . . . . ?
C3 C4 C5 C9 -2.3(5) . . . . ?
C4 C5 C6 C7 -35.6(5) . . . . ?
C4 C5 C6 C8 146.4(3) . . . . ?
C4 C5 C9 C10 -0.6(5) . . . . ?
C5 C6 C7 O1 0.4(4) . . . . ?
C5 C6 C7 C8 -177.4(3) . . . 2_775 ?
C5 C6 C8 C7 177.5(3) . . . 2_775 ?
C5 C9 C10 N2 3.4(5) . . . . ?
C5 C9 C10 C11 -176.3(3) . . . . ?
C6 C5 C9 C10 180.0(3) . . . . ?
C7 O1 C19 C20 -172.1(3) . . . . ?
C7 C6 C8 C7 -0.6(5) . . . 2_775 ?
C8 C6 C7 O1 178.4(3) . . . . ?
C8 C6 C7 C8 0.6(5) . . . 2_775 ?
C9 C5 C6 C7 143.8(3) . . . . ?
C9 C5 C6 C8 -34.2(4) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C9 C10 C11 C13 178.6(4) . . . . ?
C10 N2 C3 C2 177.1(3) . . . . ?
C10 N2 C3 C4 -0.2(5) . . . . ?
C10 C11 C12 N3 178.6(3) . . . . ?
C10 C11 C13 C14 -179.1(5) . . . . ?
C11 C13 C14 C15 1.6(9) . . . . ?
C12 N3 C15 C14 1.3(7) . . . . ?
C12 C11 C13 C14 -1.1(7) . . . . ?
C13 C11 C12 N3 0.6(6) . . . . ?
C13 C14 C15 N3 -1.7(9) . . . . ?
C15 N3 C12 C11 -0.7(5) . . . . ?
C16 C2 C3 N2 -31.4(4) . . . . ?
C16 C2 C3 C4 146.0(3) . . . . ?
C16 C17 C18 N1 -1.3(5) . . . . ?
C18 N1 C1 C2 -0.9(4) . . . . ?
C19 O1 C7 C6 174.6(3) . . . . ?
C19 O1 C7 C8 -7.7(4) . . . 2_775 ?
C19 C20 C21 C22 179.1(3) . . . . ?
C20 C21 C22 C23 -101.4(5) . . . . ?
C20 C21 C22 C27 77.3(5) . . . . ?
C21 C22 C23 C24 178.4(5) . . . . ?
C21 C22 C27 C26 -178.5(5) . . . . ?
C22 C23 C24 C25 -1.5(11) . . . . ?
C23 C22 C27 C26 0.2(8) . . . . ?
C23 C24 C25 C26 3.5(10) . . . . ?
C24 C25 C26 C27 -3.6(9) . . . . ?
C25 C26 C27 C22 1.8(9) . . . . ?
C27 C22 C23 C24 -0.3(9) . . . . ?
C28 C29 C30 C31 176.4(3) . . . . ?
C29 C30 C31 O3 6.7(6) . . . . ?
C29 C30 C31 C32 -171.0(3) . . . . ?
C30 C31 C32 F4 -4.9(5) . . . . ?
C30 C31 C32 F5 -125.9(3) . . . . ?
C30 C31 C32 F6 117.1(4) . . . . ?
F7 F10 C37 F11 11.7(15) 2_874 . . . ?
F7 F10 C37 F12 121.4(18) 2_874 . . . ?
F7 F10 C37 C36 -105.1(13) 2_874 . . . ?
F7 C33 C34 O4 -51.3(13) . . . . ?
F7 C33 C34 C35 133.9(10) . . . . ?
F8 C33 C34 O4 -169.7(8) . . . . ?
F8 C33 C34 C35 15.5(14) . . . . ?
F9 C33 C34 O4 61.7(16) . . . . ?
F9 C33 C34 C35 -113.0(15) . . . . ?
F10 F7 C33 F8 21.9(10) 2_874 . . . ?
F10 F7 C33 F9 137.4(11) 2_874 . . . ?
F10 F7 C33 C34 -100.5(9) 2_874 . . . ?
C33 C34 C35 C36 179.8(9) . . . . ?
C34 C35 C36 O5 -0.3(15) . . . . ?
C34 C35 C36 C37 -177.1(9) . . . . ?
C35 C36 C37 F10 -9.9(16) . . . . ?
C35 C36 C37 F11 -123.1(11) . . . . ?
C35 C36 C37 F12 127.5(18) . . . . ?
C51 C52 C53 C54 1.9(16) . . . . ?
C52 C51 C56 C55 7(2) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 C56 0(3) . . . . ?
C54 C55 C56 C51 -4(3) . . . . ?
C56 C51 C52 C53 -5.9(17) . . . . ?
C57 C51 C52 C53 -176.2(17) . . . . ?
C57 C51 C56 C55 177(2) . . . . ?
F7B C33B C34B O4 174.0(8) . . . . ?
F7B C33B C34B C35B -6.2(12) . . . . ?
F8B C33B C34B O4 53.8(11) . . . . ?
F8B C33B C34B C35B -126.4(9) . . . . ?
F9B C33B C34B O4 -74.7(16) . . . . ?
F9B C33B C34B C35B 105.1(16) . . . . ?
C33B C34B C35B C36B 175.7(8) . . . . ?
C34B C35B C36B O5 0.8(14) . . . . ?
C34B C35B C36B C37B -177.0(8) . . . . ?
C35B C36B C37B F10B 111.3(10) . . . . ?
C35B C36B C37B F11B -15.2(13) . . . . ?
C35B C36B C37B F12B -130.8(9) . . . . ?
C41 C42 C43 C44 -0.4(17) . . . . ?
C42 C41 C46 C45 3(3) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C43 C44 C45 C46 0(4) . . . . ?
C44 C45 C46 C41 -2(4) . . . . ?
C46 C41 C42 C43 -1.7(19) . . . . ?
C47 C41 C42 C43 179.8(16) . . . . ?
C47 C41 C46 C45 -179(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.687
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_ma177(4)_130k
_database_code_depnum_ccdc_archive 'CCDC 2162894'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler '
;University of Zurich 
Switzerland
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
giacomo.manfroni@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H44 Cu2 F24 N6 O10, 3.6(C6 H4 Cl2), 2(C H Cl3)'
_chemical_formula_sum            'C95.60 H60.40 Cl13.20 Cu2 F24 N6 O10'
_chemical_formula_weight         2504.12
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9740(4)
_cell_length_b                   24.5642(6)
_cell_length_c                   19.0265(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.874(3)
_cell_angle_gamma                90
_cell_volume                     5576.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    91325
_cell_measurement_temperature    130
_cell_measurement_theta_max      56.84
_cell_measurement_theta_min      2.03
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    4.547
_exptl_absorpt_correction_T_max  0.5602
_exptl_absorpt_correction_T_min  0.0035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2509
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62274
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         56.819
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_temperature      130
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8115
_reflns_number_total             11193
_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       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.889
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11193
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1224
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3500P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3685
_refine_ls_wR_factor_ref         0.4112
_refine_special_details          
;
the structure contains a lot of disordered solvent molecules.
although the measured crystal was the best diffracting of the severalt that 
have been tried, it is however quite weakly diffracting especially at high 
resolution. This is reflected in the statistics of the refinement. 
Given the nature of the compound and the quantity of disordered solvent, it is
not unexpected.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F7-F9 \\sim F7-F8 \\sim F9-F8
 with sigma of 0.04
 C10-F7 \\sim C10-F9 \\sim C10-F8 \\sim C10-C6
 with sigma of 0.02
 C62-C6 \\sim C62-F13 \\sim C62-F15 \\sim C62-F14
 with sigma of 0.02
 F13-F15 \\sim F13-F14 \\sim F15-F14
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C40) = Uanis(C39) = Uanis(C38) = Uanis(C37) = Uanis(C42) = Uanis(C41)
Uiso(C60) = Uiso(C55) = Uiso(C56) = Uiso(C57) = Uiso(C58) = Uiso(C59)
Uanis(C10) = Uanis(C62)
Uanis(F13) = Uanis(F7) = Uanis(F8) = Uanis(F14) = Uanis(F9) = Uanis(F15)
4. Others
 Fixed Sof: Cl1(0.8) Cl8(0.8) F8(0.5) F7(0.5) F9(0.5) C10(0.5) C38(0.8)
 C39(0.8) H39(0.8) C40(0.8) H40(0.8) C41(0.8) H41(0.8) C42(0.8) H42(0.8)
 C37(0.8) Cl11(0.5) Cl3(0.5) C43(0.5) C44(0.5) H44(0.5) C45(0.5) H45(0.5)
 C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) Cl7(0.3) C49(0.3) C50(0.3)
 H50(0.3) C51(0.3) H51(0.3) C52(0.3) H52(0.3) C53(0.3) H53(0.3) C54(0.3)
 Cl2(0.3) Cl9(0.2) C55(0.2) C56(0.2) H56(0.2) C57(0.2) H57(0.2) C58(0.2)
 H58(0.2) C59(0.2) H59(0.2) C60(0.2) Cl5(0.2) F13(0.5) F15(0.5) F14(0.5)
 C62(0.5)
5.a Ternary CH refined with riding coordinates:
 C61(H61)
5.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C16(H16), C14(H14), C19(H19), C26(H26), C22(H22), C11(H11),
 C20(H20), C21(H21), C32(H32), C28(H28), C7(H7), C27(H27), C34(H34), C36(H36),
 C2(H2), C33(H33), C35(H35), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
 C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56),
  C57(H57), C58(H58), C59(H59)
5.d Fitted hexagon refined as free rotating group:
 C38(C39,C40,C41,C42,C37), C43(C44,C45,C46,C47,C48), C49(C50,C51,C52,C53,C54),
 C55(C56,C57,C58,C59,C60)
;
_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 0.25780(8) 0.26067(3) 0.76938(4) 0.0273(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8228(2) 0.49904(10) 0.59566(13) 0.0575(6) Uani 0.8 1 d . . P . .
Cl4 Cl 0.0196(3) 0.29390(11) 0.57607(12) 0.0753(7) Uani 1 1 d . . . . .
Cl6 Cl -0.0102(3) 0.39969(12) 0.51292(13) 0.0907(10) Uani 1 1 d . . . . .
Cl8 Cl 0.7448(3) 0.54024(14) 0.73900(15) 0.0796(10) Uani 0.8 1 d . . P . .
Cl10 Cl 0.1740(3) 0.33297(19) 0.4796(2) 0.1131(13) Uani 1 1 d . . . . .
F12 F 0.4056(4) 0.28737(19) 0.5529(2) 0.0514(11) Uani 1 1 d . . . . .
O4 O 0.3233(4) 0.26575(16) 0.6774(2) 0.0333(10) Uani 1 1 d . . . . .
O2 O 0.1983(4) 0.25448(18) 0.8629(2) 0.0331(10) Uani 1 1 d . . . . .
F11 F 0.4016(4) 0.2026(2) 0.5261(2) 0.0574(12) Uani 1 1 d . . . . .
O3 O 0.1312(4) 0.20040(18) 0.7144(2) 0.0346(10) Uani 1 1 d . . . . .
O1 O 0.3902(4) 0.32094(18) 0.8217(2) 0.0372(10) Uani 1 1 d . . . . .
F8 F 0.1073(13) 0.0929(7) 0.5906(9) 0.0596(12) Uani 0.5 1 d D . P A 1
F10 F 0.5107(4) 0.2308(3) 0.6136(3) 0.0645(14) Uani 1 1 d . . . . .
O5 O 0.5075(4) 0.41844(18) 0.4006(2) 0.0376(11) Uani 1 1 d . . . . .
N3 N 0.1398(5) 0.6977(2) 0.7041(3) 0.0297(11) Uani 1 1 d . . . . .
F4 F 0.2409(5) 0.2493(3) 1.0455(2) 0.0711(15) Uani 1 1 d . . . . .
N2 N 0.1345(4) 0.50715(18) 0.6741(2) 0.0271(10) Uani 1 1 d . . . . .
N1 N 0.1565(4) 0.3224(2) 0.7428(3) 0.0289(10) Uani 1 1 d . . . . .
F1 F 0.5674(5) 0.3759(2) 0.8680(3) 0.0683(14) Uani 1 1 d . . . . .
F5 F 0.0951(5) 0.2363(3) 0.9771(3) 0.080(2) Uani 1 1 d . . . . .
F6 F 0.2326(6) 0.1797(2) 0.9798(3) 0.0833(19) Uani 1 1 d . . . . .
F7 F 0.1092(9) 0.0890(5) 0.7043(6) 0.0596(12) Uani 0.5 1 d D . P A 1
F2 F 0.4748(5) 0.3955(3) 0.9551(4) 0.089(2) Uani 1 1 d . . . . .
F3 F 0.5807(5) 0.3253(3) 0.9588(3) 0.088(2) Uani 1 1 d . . . . .
F9 F -0.0218(9) 0.1305(4) 0.6400(6) 0.0596(12) Uani 0.5 1 d D . P A 1
C23 C 0.4128(5) 0.5025(2) 0.5457(3) 0.0263(11) Uani 1 1 d . . . . .
C24 C 0.4180(5) 0.4605(2) 0.4962(3) 0.0259(11) Uani 1 1 d . . . . .
H24 H 0.362180 0.432892 0.493731 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1348(5) 0.4116(2) 0.6920(3) 0.0265(12) Uani 1 1 d . . . . .
C18 C 0.1229(5) 0.6041(2) 0.6698(3) 0.0256(11) Uani 1 1 d . . . . .
C15 C 0.3174(5) 0.5042(2) 0.5913(3) 0.0240(11) Uani 1 1 d . . . . .
C13 C 0.1840(5) 0.4605(2) 0.6597(3) 0.0261(12) Uani 1 1 d . . . . .
C31 C 0.3730(6) 0.2964(3) 0.3132(3) 0.0359(14) Uani 1 1 d . . . . .
C16 C 0.2667(5) 0.5533(2) 0.6070(3) 0.0257(11) Uani 1 1 d . . . . .
H16 H 0.293165 0.586616 0.589239 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2749(5) 0.4572(2) 0.6198(3) 0.0250(11) Uani 1 1 d . . . . .
H14 H 0.308247 0.422902 0.611867 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5019(5) 0.4581(2) 0.4511(3) 0.0255(11) Uani 1 1 d . . . . .
C19 C 0.1841(5) 0.6509(2) 0.6818(3) 0.0273(12) Uani 1 1 d . . . . .
H19 H 0.261418 0.650336 0.674092 0.033 Uiso 1 1 calc R U . . .
C26 C 0.0237(6) 0.4129(3) 0.7091(4) 0.0353(14) Uani 1 1 d . . . . .
H26 H -0.020968 0.444443 0.699866 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1777(5) 0.5530(2) 0.6484(3) 0.0265(11) Uani 1 1 d . . . . .
C29 C 0.4245(5) 0.3774(2) 0.3936(3) 0.0290(12) Uani 1 1 d . . . . .
H29A H 0.349251 0.393510 0.382742 0.035 Uiso 1 1 calc R U . . .
H29B H 0.424312 0.355818 0.437541 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0294(5) 0.6986(3) 0.7133(3) 0.0339(13) Uani 1 1 d . . . . .
H22 H -0.002853 0.731551 0.728188 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1973(5) 0.3664(2) 0.7100(3) 0.0266(11) Uani 1 1 d . . . . .
H11 H 0.273240 0.365724 0.699009 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4567(6) 0.3417(3) 0.3325(3) 0.0357(14) Uani 1 1 d . . . . .
H30A H 0.463266 0.365015 0.290568 0.043 Uiso 1 1 calc R U . . .
H30B H 0.531170 0.325329 0.345428 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0084(6) 0.6056(3) 0.6818(4) 0.0358(14) Uani 1 1 d . . . . .
H20 H -0.036393 0.573728 0.675926 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3190(6) 0.2294(3) 0.6300(3) 0.0333(13) Uani 1 1 d . . . . .
C21 C -0.0377(6) 0.6539(3) 0.7022(4) 0.0378(14) Uani 1 1 d . . . . .
H21 H -0.115431 0.656139 0.708351 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3516(6) 0.2574(3) 0.3628(4) 0.0406(15) Uani 1 1 d . . . . .
H32 H 0.387192 0.259924 0.409240 0.049 Uiso 1 1 calc R U . . .
C1 C 0.4097(6) 0.3200(3) 0.8855(4) 0.0407(15) Uani 1 1 d . . . . .
C28 C 0.0480(5) 0.3230(2) 0.7563(3) 0.0338(13) Uani 1 1 d . . . . .
H28 H 0.017785 0.292081 0.777906 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4085(7) 0.2370(3) 0.5802(4) 0.0427(16) Uani 1 1 d . . . . .
C7 C 0.2483(7) 0.1856(3) 0.6201(3) 0.0414(16) Uani 1 1 d . . . . .
H7 H 0.260375 0.161299 0.582594 0.050 Uiso 1 1 calc R U . . .
C27 C -0.0208(6) 0.3671(3) 0.7399(4) 0.0436(16) Uani 1 1 d . . . . .
H27 H -0.097423 0.366229 0.749366 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1572(6) 0.1739(3) 0.6624(3) 0.0368(14) Uani 1 1 d D . . . .
C34 C 0.2247(6) 0.2117(3) 0.2782(5) 0.053(2) Uani 1 1 d . . . . .
H34 H 0.172788 0.183163 0.266509 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2541(6) 0.2620(3) 0.9202(3) 0.0388(15) Uani 1 1 d . . . . .
C36 C 0.3198(6) 0.2920(3) 0.2469(4) 0.0411(15) Uani 1 1 d . . . . .
H36 H 0.333470 0.318416 0.212213 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3515(6) 0.2910(4) 0.9364(4) 0.0468(17) Uani 1 1 d . . . . .
H2 H 0.381804 0.291750 0.984150 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2036(7) 0.2322(4) 0.9818(4) 0.0503(19) Uani 1 1 d . . . . .
C33 C 0.2796(7) 0.2149(3) 0.3457(4) 0.0461(17) Uani 1 1 d . . . . .
H33 H 0.267196 0.187802 0.379766 0.055 Uiso 1 1 calc R U . . .
C10 C 0.0928(12) 0.1248(6) 0.6480(8) 0.056(2) Uani 0.5 1 d D . P A 1
C35 C 0.2460(6) 0.2495(4) 0.2296(4) 0.0463(18) Uani 1 1 d . . . . .
H35 H 0.210310 0.247011 0.183170 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5091(7) 0.3546(4) 0.9169(5) 0.061(2) Uani 1 1 d . . . . .
C38 C 0.6844(7) 0.4828(2) 0.6981(4) 0.0669(13) Uani 0.8 1 d G . P . .
C39 C 0.5995(6) 0.4552(3) 0.7287(3) 0.0669(13) Uani 0.8 1 d G . P . .
H39 H 0.572791 0.468458 0.771072 0.080 Uiso 0.8 1 calc R U P . .
C40 C 0.5537(6) 0.4083(3) 0.6973(4) 0.0669(13) Uani 0.8 1 d G . P . .
H40 H 0.495639 0.389423 0.718232 0.080 Uiso 0.8 1 calc R U P . .
C41 C 0.5928(6) 0.3889(2) 0.6353(4) 0.0669(13) Uani 0.8 1 d G . P . .
H41 H 0.561436 0.356770 0.613833 0.080 Uiso 0.8 1 calc R U P . .
C42 C 0.6777(6) 0.4164(3) 0.6047(3) 0.0669(13) Uani 0.8 1 d G . P . .
H42 H 0.704386 0.403151 0.562275 0.080 Uiso 0.8 1 calc R U P . .
C37 C 0.7235(6) 0.4634(3) 0.6360(4) 0.0669(13) Uani 0.8 1 d G . P . .
C61 C 0.0341(8) 0.3326(4) 0.5001(5) 0.061(2) Uani 1 1 d . . . . .
H61 H -0.013526 0.316227 0.459851 0.073 Uiso 1 1 calc R U . . .
Cl11 Cl 0.2817(6) 0.4753(3) 0.8454(4) 0.0796(17) Uiso 0.5 1 d . . P B 1
Cl3 Cl 0.0925(8) 0.5614(4) 0.8570(4) 0.110(2) Uiso 0.5 1 d . . P B 1
C43 C 0.1537(11) 0.4571(6) 0.8722(8) 0.072(5) Uiso 0.5 1 d G . P B 1
C44 C 0.1431(13) 0.4030(6) 0.8918(10) 0.082(7) Uiso 0.5 1 d G . P B 1
H44 H 0.202631 0.378121 0.886675 0.099 Uiso 0.5 1 calc R U P B 1
C45 C 0.0453(15) 0.3851(5) 0.9190(10) 0.112(9) Uiso 0.5 1 d G . P B 1
H45 H 0.038050 0.348139 0.932432 0.134 Uiso 0.5 1 calc R U P B 1
C46 C -0.0419(12) 0.4215(7) 0.9266(10) 0.090(7) Uiso 0.5 1 d G . P B 1
H46 H -0.108692 0.409299 0.945172 0.108 Uiso 0.5 1 calc R U P B 1
C47 C -0.0313(12) 0.4756(7) 0.9070(10) 0.110(9) Uiso 0.5 1 d G . P B 1
H47 H -0.090854 0.500442 0.912154 0.132 Uiso 0.5 1 calc R U P B 1
C48 C 0.0665(14) 0.4934(5) 0.8798(9) 0.081(6) Uiso 0.5 1 d G . P B 1
Cl7 Cl -0.1684(8) 0.6253(4) 0.8959(5) 0.077(2) Uiso 0.3 1 d . . P C 2
C49 C -0.1070(14) 0.5205(9) 0.9002(12) 0.087(11) Uiso 0.3 1 d G . P C 2
C50 C -0.1238(18) 0.4659(8) 0.9150(14) 0.083(10) Uiso 0.3 1 d G . P C 2
H50 H -0.070151 0.439498 0.903660 0.100 Uiso 0.3 1 calc R U P C 2
C51 C -0.2192(19) 0.4498(5) 0.9464(13) 0.078(9) Uiso 0.3 1 d G . P C 2
H51 H -0.230676 0.412448 0.956508 0.094 Uiso 0.3 1 calc R U P C 2
C52 C -0.2977(14) 0.4884(7) 0.9630(10) 0.053(6) Uiso 0.3 1 d G . P C 2
H52 H -0.362831 0.477405 0.984445 0.063 Uiso 0.3 1 calc R U P C 2
C53 C -0.2808(13) 0.5430(6) 0.9482(9) 0.043(5) Uiso 0.3 1 d G . P C 2
H53 H -0.334462 0.569414 0.959533 0.052 Uiso 0.3 1 calc R U P C 2
C54 C -0.1855(15) 0.5591(6) 0.9168(10) 0.046(5) Uiso 0.3 1 d G . P C 2
Cl2 Cl 0.0165(18) 0.5404(8) 0.8591(10) 0.143(5) Uiso 0.3 1 d . . P C 2
Cl9 Cl -0.3748(10) 0.5038(5) 0.9732(6) 0.064(3) Uiso 0.2 1 d . . P D -1
C55 C -0.275(2) 0.5537(10) 1.0013(12) 0.048(4) Uiso 0.2 1 d G . P D -1
C56 C -0.224(2) 0.5846(11) 0.9516(9) 0.048(4) Uiso 0.2 1 d G . P D -1
H56 H -0.246080 0.579891 0.902778 0.058 Uiso 0.2 1 calc R U P D -1
C57 C -0.142(2) 0.6222(10) 0.9733(11) 0.048(4) Uiso 0.2 1 d G . P D -1
H57 H -0.107374 0.643329 0.939392 0.058 Uiso 0.2 1 calc R U P D -1
C58 C -0.110(2) 0.6291(10) 1.0448(12) 0.048(4) Uiso 0.2 1 d G . P D -1
H58 H -0.053858 0.654837 1.059636 0.058 Uiso 0.2 1 calc R U P D -1
C59 C -0.161(2) 0.5982(11) 1.0944(9) 0.048(4) Uiso 0.2 1 d G . P D -1
H59 H -0.139049 0.602906 1.143267 0.058 Uiso 0.2 1 calc R U P D -1
C60 C -0.243(2) 0.5606(10) 1.0727(11) 0.048(4) Uiso 0.2 1 d G . P D -1
Cl5 Cl -0.3063(16) 0.5267(7) 1.1305(10) 0.084(5) Uiso 0.2 1 d . . P D -1
F13 F 0.0588(9) 0.0934(5) 0.6950(6) 0.0596(12) Uani 0.5 1 d D . P A 2
F15 F -0.0197(9) 0.1475(4) 0.6124(6) 0.0596(12) Uani 0.5 1 d D . P A 2
F14 F 0.1270(13) 0.0980(7) 0.5892(9) 0.0596(12) Uani 0.5 1 d D . P A 2
C62 C 0.0833(12) 0.1285(6) 0.6412(8) 0.056(2) Uani 0.5 1 d D . 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 O4 1.981(4) . ?
Cu1 O2 1.979(4) . ?
Cu1 O3 2.305(5) . ?
Cu1 O1 2.330(5) . ?
Cu1 N3 2.012(5) 2_546 ?
Cu1 N1 1.981(5) . ?
Cl1 C37 1.711(6) . ?
Cl4 C61 1.750(10) . ?
Cl6 C61 1.755(10) . ?
Cl8 C38 1.740(6) . ?
Cl10 C61 1.752(10) . ?
F12 C9 1.341(9) . ?
O4 C8 1.267(8) . ?
O2 C3 1.242(9) . ?
F11 C9 1.328(8) . ?
O3 C6 1.248(8) . ?
O1 C1 1.216(8) . ?
F8 C10 1.366(12) . ?
F10 C9 1.339(9) . ?
O5 C25 1.374(7) . ?
O5 C29 1.415(7) . ?
N3 C19 1.349(7) . ?
N3 C22 1.348(8) . ?
F4 C4 1.324(10) . ?
N2 C13 1.329(7) . ?
N2 C17 1.348(7) . ?
N1 C11 1.360(7) . ?
N1 C28 1.345(8) . ?
F1 C5 1.319(11) . ?
F5 C4 1.298(10) . ?
F6 C4 1.337(10) . ?
F7 C10 1.387(13) . ?
F2 C5 1.325(11) . ?
F3 C5 1.332(12) . ?
F9 C10 1.375(13) . ?
C23 C24 1.402(7) . ?
C23 C15 1.493(8) . ?
C23 C25 1.406(8) 3_666 ?
C24 H24 0.9500 . ?
C24 C25 1.376(8) . ?
C12 C13 1.495(8) . ?
C12 C26 1.397(9) . ?
C12 C11 1.365(8) . ?
C18 C19 1.372(8) . ?
C18 C17 1.489(8) . ?
C18 C20 1.410(9) . ?
C15 C16 1.393(8) . ?
C15 C14 1.391(8) . ?
C13 C14 1.380(9) . ?
C31 C30 1.522(9) . ?
C31 C32 1.385(10) . ?
C31 C36 1.367(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(8) . ?
C14 H14 0.9500 . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.394(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.531(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.367(9) . ?
C11 H11 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.379(9) . ?
C8 C9 1.503(10) . ?
C8 C7 1.373(10) . ?
C21 H21 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.375(10) . ?
C1 C2 1.430(11) . ?
C1 C5 1.542(12) . ?
C28 H28 0.9500 . ?
C28 C27 1.380(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.438(10) . ?
C27 H27 0.9500 . ?
C6 C10 1.444(12) . ?
C6 C62 1.459(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.394(12) . ?
C34 C35 1.350(13) . ?
C3 C2 1.380(11) . ?
C3 C4 1.548(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(11) . ?
C2 H2 0.9500 . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C38 C39 1.3900 . ?
C38 C37 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C37 1.3900 . ?
C61 H61 1.0000 . ?
Cl11 C43 1.716(14) . ?
Cl3 C48 1.760(15) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
Cl7 C54 1.689(17) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 Cl2 1.80(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
Cl9 C55 1.76(2) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 Cl5 1.62(2) . ?
F13 C62 1.388(13) . ?
F15 C62 1.387(13) . ?
F14 C62 1.378(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O3 86.23(17) . . ?
O4 Cu1 O1 91.80(18) . . ?
O4 Cu1 N3 89.51(19) . 2_546 ?
O4 Cu1 N1 90.34(19) . . ?
O2 Cu1 O4 177.69(19) . . ?
O2 Cu1 O3 94.89(18) . . ?
O2 Cu1 O1 87.05(18) . . ?
O2 Cu1 N3 88.49(19) . 2_546 ?
O2 Cu1 N1 91.67(19) . . ?
O3 Cu1 O1 177.90(15) . . ?
N3 Cu1 O3 89.03(19) 2_546 . ?
N3 Cu1 O1 90.20(19) 2_546 . ?
N1 Cu1 O3 90.6(2) . . ?
N1 Cu1 O1 90.14(19) . . ?
N1 Cu1 N3 179.6(2) . 2_546 ?
C8 O4 Cu1 126.1(4) . . ?
C3 O2 Cu1 124.7(5) . . ?
C6 O3 Cu1 119.8(4) . . ?
C1 O1 Cu1 118.7(5) . . ?
C25 O5 C29 119.7(4) . . ?
C19 N3 Cu1 119.1(4) . 2_556 ?
C22 N3 Cu1 122.5(4) . 2_556 ?
C22 N3 C19 118.1(5) . . ?
C13 N2 C17 116.9(5) . . ?
C11 N1 Cu1 119.3(4) . . ?
C28 N1 Cu1 122.7(4) . . ?
C28 N1 C11 118.0(5) . . ?
C24 C23 C15 119.5(5) . . ?
C24 C23 C25 117.6(5) . 3_666 ?
C25 C23 C15 122.9(5) 3_666 . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C26 C12 C13 119.6(5) . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 C26 118.2(5) . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 C20 117.6(5) . . ?
C20 C18 C17 121.6(5) . . ?
C16 C15 C23 121.2(5) . . ?
C14 C15 C23 121.7(5) . . ?
C14 C15 C16 117.0(5) . . ?
N2 C13 C12 114.2(5) . . ?
N2 C13 C14 123.4(5) . . ?
C14 C13 C12 122.4(5) . . ?
C32 C31 C30 119.9(6) . . ?
C36 C31 C30 121.8(6) . . ?
C36 C31 C32 118.4(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
O5 C25 C23 116.1(5) . 3_666 ?
O5 C25 C24 123.2(5) . . ?
C24 C25 C23 120.6(5) . 3_666 ?
N3 C19 C18 123.2(6) . . ?
N3 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C12 C26 H26 120.5 . . ?
C27 C26 C12 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
N2 C17 C18 114.4(5) . . ?
N2 C17 C16 123.5(5) . . ?
C16 C17 C18 122.1(5) . . ?
O5 C29 H29A 110.7 . . ?
O5 C29 H29B 110.7 . . ?
O5 C29 C30 105.0(5) . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
N3 C22 H22 118.8 . . ?
N3 C22 C21 122.4(6) . . ?
C21 C22 H22 118.8 . . ?
N1 C11 C12 123.3(6) . . ?
N1 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C31 C30 C29 113.5(5) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C18 C20 H20 120.5 . . ?
C21 C20 C18 119.1(6) . . ?
C21 C20 H20 120.5 . . ?
O4 C8 C9 112.0(6) . . ?
O4 C8 C7 129.7(6) . . ?
C7 C8 C9 118.3(6) . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(7) . . ?
C33 C32 H32 119.6 . . ?
O1 C1 C2 128.5(7) . . ?
O1 C1 C5 116.9(7) . . ?
C2 C1 C5 114.6(6) . . ?
N1 C28 H28 118.9 . . ?
N1 C28 C27 122.2(6) . . ?
C27 C28 H28 118.9 . . ?
F12 C9 C8 111.2(6) . . ?
F11 C9 F12 106.8(6) . . ?
F11 C9 F10 107.0(6) . . ?
F11 C9 C8 114.2(6) . . ?
F10 C9 F12 106.3(6) . . ?
F10 C9 C8 111.0(6) . . ?
C8 C7 H7 117.7 . . ?
C8 C7 C6 124.6(6) . . ?
C6 C7 H7 117.7 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(6) . . ?
C28 C27 H27 120.5 . . ?
O3 C6 C7 126.3(6) . . ?
O3 C6 C10 114.9(9) . . ?
O3 C6 C62 115.6(8) . . ?
C7 C6 C10 118.6(9) . . ?
C7 C6 C62 118.0(8) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.3(7) . . ?
O2 C3 C2 130.8(7) . . ?
O2 C3 C4 112.3(7) . . ?
C2 C3 C4 116.9(6) . . ?
C31 C36 H36 119.5 . . ?
C31 C36 C35 121.0(7) . . ?
C35 C36 H36 119.5 . . ?
C1 C2 H2 118.1 . . ?
C3 C2 C1 123.9(6) . . ?
C3 C2 H2 118.1 . . ?
F4 C4 F6 105.4(7) . . ?
F4 C4 C3 114.8(7) . . ?
F5 C4 F4 107.3(7) . . ?
F5 C4 F6 109.6(8) . . ?
F5 C4 C3 111.2(6) . . ?
F6 C4 C3 108.3(6) . . ?
C32 C33 C34 119.9(7) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
F8 C10 F7 103.5(13) . . ?
F8 C10 F9 99.4(11) . . ?
F8 C10 C6 121.8(12) . . ?
F7 C10 C6 110.2(11) . . ?
F9 C10 F7 102.9(11) . . ?
F9 C10 C6 116.6(12) . . ?
C34 C35 C36 120.5(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
F1 C5 F2 107.1(9) . . ?
F1 C5 F3 106.6(7) . . ?
F1 C5 C1 112.5(7) . . ?
F2 C5 F3 107.2(7) . . ?
F2 C5 C1 111.4(7) . . ?
F3 C5 C1 111.7(8) . . ?
C39 C38 Cl8 119.9(5) . . ?
C39 C38 C37 120.0 . . ?
C37 C38 Cl8 120.1(5) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C37 C42 H42 120.0 . . ?
C38 C37 Cl1 120.2(5) . . ?
C42 C37 Cl1 119.7(5) . . ?
C42 C37 C38 120.0 . . ?
Cl4 C61 Cl6 110.1(5) . . ?
Cl4 C61 Cl10 110.5(5) . . ?
Cl4 C61 H61 108.9 . . ?
Cl6 C61 H61 108.9 . . ?
Cl10 C61 Cl6 109.4(6) . . ?
Cl10 C61 H61 108.9 . . ?
C44 C43 Cl11 115.7(10) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 Cl11 124.1(10) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 Cl3 115.7(10) . . ?
C47 C48 Cl3 124.3(10) . . ?
C47 C48 C43 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 Cl2 119.3(13) . . ?
C54 C49 Cl2 120.7(13) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 Cl7 120.3(11) . . ?
C53 C54 Cl7 119.6(11) . . ?
C53 C54 C49 120.0 . . ?
C56 C55 Cl9 119.8(14) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 Cl9 120.1(14) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 Cl5 119.9(16) . . ?
C59 C60 C55 120.0 . . ?
C59 C60 Cl5 120.0(16) . . ?
F13 C62 C6 115.5(12) . . ?
F15 C62 C6 110.5(12) . . ?
F15 C62 F13 105.3(11) . . ?
F14 C62 C6 110.8(12) . . ?
F14 C62 F13 108.0(13) . . ?
F14 C62 F15 106.2(12) . . ?

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 O4 C8 C9 -159.6(4) . . . . ?
Cu1 O4 C8 C7 18.8(10) . . . . ?
Cu1 O2 C3 C2 22.7(10) . . . . ?
Cu1 O2 C3 C4 -156.2(5) . . . . ?
Cu1 O3 C6 C7 -16.8(9) . . . . ?
Cu1 O3 C6 C10 158.6(8) . . . . ?
Cu1 O3 C6 C62 166.7(8) . . . . ?
Cu1 O1 C1 C2 -8.9(10) . . . . ?
Cu1 O1 C1 C5 171.6(5) . . . . ?
Cu1 N3 C19 C18 172.9(4) 2_556 . . . ?
Cu1 N3 C22 C21 -173.1(5) 2_556 . . . ?
Cu1 N1 C11 C12 -177.6(4) . . . . ?
Cu1 N1 C28 C27 177.6(6) . . . . ?
Cl8 C38 C39 C40 -177.9(6) . . . . ?
Cl8 C38 C37 Cl1 -5.5(5) . . . . ?
Cl8 C38 C37 C42 177.9(6) . . . . ?
O4 C8 C9 F12 -53.6(8) . . . . ?
O4 C8 C9 F11 -174.6(6) . . . . ?
O4 C8 C9 F10 64.5(8) . . . . ?
O4 C8 C7 C6 3.3(12) . . . . ?
O2 C3 C2 C1 0.2(13) . . . . ?
O2 C3 C4 F4 -163.4(7) . . . . ?
O2 C3 C4 F5 -41.3(9) . . . . ?
O2 C3 C4 F6 79.2(8) . . . . ?
O3 C6 C10 F8 176.5(13) . . . . ?
O3 C6 C10 F7 -62.1(14) . . . . ?
O3 C6 C10 F9 54.7(14) . . . . ?
O3 C6 C62 F13 -49.3(15) . . . . ?
O3 C6 C62 F15 70.1(12) . . . . ?
O3 C6 C62 F14 -172.5(11) . . . . ?
O1 C1 C2 C3 -6.0(13) . . . . ?
O1 C1 C5 F1 -7.2(11) . . . . ?
O1 C1 C5 F2 113.1(8) . . . . ?
O1 C1 C5 F3 -127.0(8) . . . . ?
O5 C29 C30 C31 -176.5(6) . . . . ?
N3 C22 C21 C20 1.1(11) . . . . ?
N2 C13 C14 C15 -1.3(9) . . . . ?
N1 C28 C27 C26 -0.9(11) . . . . ?
C23 C24 C25 O5 -177.9(5) . . . . ?
C23 C24 C25 C23 1.4(10) . . . 3_666 ?
C23 C15 C16 C17 178.9(5) . . . . ?
C23 C15 C14 C13 -177.7(5) . . . . ?
C24 C23 C15 C16 -140.0(6) . . . . ?
C24 C23 C15 C14 39.6(8) . . . . ?
C12 C13 C14 C15 -179.7(5) . . . . ?
C12 C26 C27 C28 3.7(11) . . . . ?
C18 C20 C21 C22 -2.9(10) . . . . ?
C15 C23 C24 C25 177.6(5) . . . . ?
C15 C16 C17 N2 -1.4(9) . . . . ?
C15 C16 C17 C18 177.2(5) . . . . ?
C13 N2 C17 C18 -176.6(5) . . . . ?
C13 N2 C17 C16 2.1(8) . . . . ?
C13 C12 C26 C27 -179.4(6) . . . . ?
C13 C12 C11 N1 176.5(5) . . . . ?
C31 C32 C33 C34 -1.8(12) . . . . ?
C31 C36 C35 C34 0.4(11) . . . . ?
C16 C15 C14 C13 2.0(8) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
C25 O5 C29 C30 179.2(5) . . . . ?
C25 C23 C24 C25 -1.3(9) 3_666 . . . ?
C25 C23 C15 C16 38.9(8) 3_666 . . . ?
C25 C23 C15 C14 -141.5(6) 3_666 . . . ?
C19 N3 C22 C21 1.1(9) . . . . ?
C19 C18 C17 N2 145.4(6) . . . . ?
C19 C18 C17 C16 -33.3(8) . . . . ?
C19 C18 C20 C21 2.5(9) . . . . ?
C26 C12 C13 N2 24.6(8) . . . . ?
C26 C12 C13 C14 -156.9(6) . . . . ?
C26 C12 C11 N1 0.9(9) . . . . ?
C17 N2 C13 C12 177.7(5) . . . . ?
C17 N2 C13 C14 -0.7(8) . . . . ?
C17 C18 C19 N3 -177.2(5) . . . . ?
C17 C18 C20 C21 179.4(6) . . . . ?
C29 O5 C25 C23 -179.6(5) . . . 3_666 ?
C29 O5 C25 C24 -0.4(9) . . . . ?
C22 N3 C19 C18 -1.6(9) . . . . ?
C11 N1 C28 C27 -1.9(10) . . . . ?
C11 C12 C13 N2 -150.9(5) . . . . ?
C11 C12 C13 C14 27.6(8) . . . . ?
C11 C12 C26 C27 -3.7(9) . . . . ?
C30 C31 C32 C33 -177.5(7) . . . . ?
C30 C31 C36 C35 178.1(6) . . . . ?
C20 C18 C19 N3 -0.2(9) . . . . ?
C20 C18 C17 N2 -31.4(8) . . . . ?
C20 C18 C17 C16 149.9(6) . . . . ?
C8 C7 C6 O3 -1.9(12) . . . . ?
C8 C7 C6 C10 -177.1(9) . . . . ?
C8 C7 C6 C62 174.5(9) . . . . ?
C32 C31 C30 C29 -60.4(9) . . . . ?
C32 C31 C36 C35 0.1(10) . . . . ?
C28 N1 C11 C12 1.9(9) . . . . ?
C9 C8 C7 C6 -178.4(7) . . . . ?
C7 C8 C9 F12 127.8(7) . . . . ?
C7 C8 C9 F11 6.9(9) . . . . ?
C7 C8 C9 F10 -114.1(7) . . . . ?
C7 C6 C10 F8 -7.8(18) . . . . ?
C7 C6 C10 F7 113.6(12) . . . . ?
C7 C6 C10 F9 -129.6(11) . . . . ?
C7 C6 C62 F13 133.9(11) . . . . ?
C7 C6 C62 F15 -106.7(11) . . . . ?
C7 C6 C62 F14 10.7(16) . . . . ?
C36 C31 C30 C29 121.6(7) . . . . ?
C36 C31 C32 C33 0.6(11) . . . . ?
C2 C1 C5 F1 173.3(8) . . . . ?
C2 C1 C5 F2 -66.5(10) . . . . ?
C2 C1 C5 F3 53.4(9) . . . . ?
C2 C3 C4 F4 17.5(10) . . . . ?
C2 C3 C4 F5 139.6(8) . . . . ?
C2 C3 C4 F6 -99.9(8) . . . . ?
C4 C3 C2 C1 179.0(7) . . . . ?
C33 C34 C35 C36 -1.6(11) . . . . ?
C35 C34 C33 C32 2.2(12) . . . . ?
C5 C1 C2 C3 173.5(7) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C38 C37 Cl1 176.6(6) . . . . ?
C39 C38 C37 C42 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C41 C42 C37 Cl1 -176.6(6) . . . . ?
C41 C42 C37 C38 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
Cl11 C43 C44 C45 175.5(12) . . . . ?
Cl11 C43 C48 Cl3 2.0(14) . . . . ?
Cl11 C43 C48 C47 -175.1(13) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 Cl3 177.2(13) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 Cl3 -176.9(14) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 Cl7 -177.4(15) . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 Cl7 177.5(15) . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
Cl2 C49 C50 C51 -179.6(18) . . . . ?
Cl2 C49 C54 Cl7 2.2(18) . . . . ?
Cl2 C49 C54 C53 179.6(18) . . . . ?
Cl9 C55 C56 C57 -177(2) . . . . ?
Cl9 C55 C60 C59 177(2) . . . . ?
Cl9 C55 C60 Cl5 -6(2) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C55 C60 Cl5 177(2) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C58 C59 C60 Cl5 -177(2) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-01-26
_olex2_date_sample_submission    2021-01-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MA177_4_130K
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bs210602_mag199_3
_database_code_depnum_ccdc_archive 'CCDC 2162897'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler '
;University of Zurich 
Switzerland
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C74 H48 Cu2 F24 N6 O10, 1.8(C6 H5 Cl), 2(C3 H2 Cl0.5)'
_chemical_formula_sum            'C90.80 H61 Cl2.80 Cu2 F24 N6 O10'
_chemical_formula_weight         2078.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C106 H90 N10 O24 Cl3 Zn'
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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9544(2)
_cell_length_b                   15.7417(4)
_cell_length_c                   16.3905(4)
_cell_angle_alpha                100.053(2)
_cell_angle_beta                 94.071(2)
_cell_angle_gamma                97.071(2)
_cell_volume                     2247.46(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19345
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      79.2990
_cell_measurement_theta_min      2.7120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1049
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1917
-1 1 0 0.2067
0 2 -1 0.0898
0 0 -1 0.0376
0 0 1 0.0376
-1 -9 5 0.1215
2 -3 -9 0.0884
1 -10 2 0.1074
0 -10 0 0.0740
0 10 0 0.0944
0 6 7 0.0737
1 9 -5 0.0994
-5 5 -2 0.2027
1 -3 -10 0.0532

_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0001 -0.9996 -0.0001 -0.1662 0.0119 0.0883
-1.0001 0.9996 0.0001 0.1662 -0.0119 -0.0883
0.0005 2.0003 -0.9973 -0.0185 -0.0066 -0.2048
0.0003 0.0001 -0.9993 -0.0104 0.0906 -0.0293
-0.0003 -0.0001 0.9993 0.0104 -0.0906 0.0293
-1.0027 -9.0020 4.9868 0.2585 0.0211 0.9358
2.0031 -2.9987 -8.9945 -0.4218 0.8879 0.0003
0.9985 -10.0008 1.9898 -0.1091 0.2681 0.9366
-0.0010 -10.0012 -0.0096 0.0404 0.4860 0.8774
0.0010 10.0012 0.0096 -0.0404 -0.4860 -0.8774
-0.0018 6.0003 7.0006 0.0484 -0.9259 -0.3211
1.0027 9.0020 -4.9868 -0.2585 -0.0211 -0.9358
-4.9997 4.9979 -1.9981 0.8104 0.1219 -0.5002
1.0032 -2.9992 -9.9946 -0.2619 1.0152 -0.0296

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33912
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.570
_diffrn_reflns_theta_min         2.750
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -33.00   0.50    0.60    --  -49.37 -57.00-120.00  178
  2  ω    -65.00  24.00   0.50    0.60    --  -49.37  57.00 150.00  178
  3  ω   -122.00 -33.00   0.50    0.60    --  -49.37 -57.00   0.00  178
  4  ω   -104.00 -33.00   0.50    0.60    --  -49.37 -57.00  60.00  142
  5  ω   -113.00 -33.00   0.50    0.60    --  -49.37 -57.00 120.00  160
  6  ω   -102.00 -34.00   0.50    0.60    --  -49.37 -57.00 -60.00  136
  7  ω    -77.00 -34.00   0.50    0.60    --  -49.37 -57.00  30.00   86
  8  ω    -68.00 -33.00   0.50    0.60    --  -49.37 -57.00-180.00   70
  9  ω    -65.00 -28.00   0.50    0.60    --  -49.37  57.00 -90.00   74
 10  ω    -71.00 -33.00   0.50    0.60    --  -49.37 -56.00-139.18   76
 11  ω   -103.00 -33.00   0.50    0.60    --  -49.37 -57.00 150.00  140
 12  ω      2.00  63.00   0.50    0.60    --   49.37 -60.00   5.07  122
 13  ω     33.00  93.00   0.50    0.60    --   49.37  57.00 150.00  120
 14  ω     41.00  66.00   0.50    0.60    --   49.37 -57.00 -60.00   50
 15  ω     33.00  71.00   0.50    0.60    --   49.37  60.00 -65.81   76
 16  ω     34.00  82.00   0.50    0.60    --   49.37  57.00  30.00   96
 17  ω    -73.00 -46.00   0.50    2.40    --  -88.50  60.00  22.28   54
 18  ω   -104.00 -57.00   0.50    2.40    --  -88.50  60.00 -45.21   94
 19  ω    -76.00 -49.00   0.50    2.40    --  -88.50  60.00-156.88   54
 20  ω     40.00  67.00   0.50    2.40    --  110.00 -60.00-156.77   54
 21  ω     77.00 122.00   0.50    2.40    --  110.00 -45.00  30.00   90
 22  ω    153.00 178.00   0.50    2.40    --  110.00  15.00 -60.00   50
 23  ω     43.00  69.00   0.50    2.40    --  110.00 -45.00  30.00   52
 24  ω     77.00 104.00   0.50    2.40    --  110.00 -60.00 -96.31   54
 25  ω     75.00 102.00   0.50    2.40    --  110.00 -60.00 162.76   54
 26  ω     97.00 178.00   0.50    2.40    --  110.00  30.00-120.00  162
 27  ω     39.00  95.00   0.50    2.40    --  110.00 -60.00  30.90  112
 28  ω     30.00  58.00   0.50    2.40    --  110.00 -15.00-120.00   56
 29  ω     94.00 126.00   0.50    2.40    --  110.00 -15.00-120.00   64
 30  ω    102.00 132.00   0.50    2.40    --  110.00  15.00 -60.00   60
 31  ω     38.00  69.00   0.50    2.40    --  110.00 -60.00  11.81   62
 32  ω     85.00 123.00   0.50    2.40    --  110.00 -30.00 -30.00   76
 33  ω     45.00  71.00   0.50    2.40    --  110.00 -30.00 -30.00   52
 34  ω     39.00 111.00   0.50    2.40    --  110.00 -60.00 -46.49  144
 35  ω     70.00 104.00   0.50    2.40    --  110.00 -60.00 115.50   68
 36  ω     34.00  70.00   0.50    2.40    --  110.00 -45.00 -90.00   72
 37  ω     37.00 126.00   0.50    2.40    --  110.00 -58.00-107.86  178
 38  ω     38.00 126.00   0.50    2.40    --  110.00 -60.00  82.09  176
 39  ω     74.00 101.00   0.50    2.40    --  110.00 -60.00  -7.20   54
 40  ω    110.00 169.00   0.50    2.40    --  110.00  30.00-150.00  118
 41  ω     96.00 176.00   0.50    2.40    --  110.00  30.00-180.00  160
 42  ω     74.00 101.00   0.50    2.40    --  110.00 -60.00 -76.30   54
 43  ω     72.00  99.00   0.50    2.40    --  110.00 -60.00  45.98   54
 44  ω     97.00 167.00   0.50    2.40    --  110.00  30.00 -90.00  140
 45  ω    102.00 177.00   0.50    2.40    --  110.00  39.00 139.64  150
 46  ω     81.00 108.00   0.50    2.40    --  110.00 -60.00 179.57   54
 47  ω     64.00  96.00   0.50    2.40    --  110.00 -60.00-123.93   64
 48  ω     70.00 110.00   0.50    2.40    --  110.00 -60.00-156.77   80
 49  ω     75.00 102.00   0.50    2.40    --  110.00 -60.00-163.56   54
 50  ω     43.00 126.00   0.50    2.40    --  110.00 -60.00 145.08  166
 51  ω     84.00 111.00   0.50    2.40    --  110.00 -60.00  11.81   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1702529000
_diffrn_orient_matrix_UB_12      -0.0040366000
_diffrn_orient_matrix_UB_13      0.0103252000
_diffrn_orient_matrix_UB_21      -0.0366131000
_diffrn_orient_matrix_UB_22      -0.0485047000
_diffrn_orient_matrix_UB_23      -0.0906981000
_diffrn_orient_matrix_UB_31      0.0005959000
_diffrn_orient_matrix_UB_32      -0.0877562000
_diffrn_orient_matrix_UB_33      0.0293530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7542
_reflns_number_total             8919
_reflns_odcompleteness_completeness 93.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.229
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1855P)²+4.0472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.2839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl41-C41
 1.74 with sigma of 0.02
 C41-C42 = C41-C46 = C45-C46
 1.39 with sigma of 0.02
 C42-C43 = C44-C45
 1.4 with sigma of 0.02
 C43-C44
 1.36 with sigma of 0.02
 C49-C50 = C51-C52
 1.4 with sigma of 0.02
 C50-C51
 1.36 with sigma of 0.02
 C48-C49 = C48-C53 = C52-C53
 1.39 with sigma of 0.02
 Cl43-C48
 1.74 with sigma of 0.02
 Cl44-C54
 1.74 with sigma of 0.02
 C56-C57
 1.36 with sigma of 0.02
 C54-C55 = C54-C59 = C58-C59
 1.39 with sigma of 0.02
 C55-C56 = C57-C58
 1.4 with sigma of 0.02
 C33B-F9B
 1.3 with sigma of 0.02
 C33-F7
 1.3 with sigma of 0.02
 C43-C45
 2.39 with sigma of 0.04
 C41-C43 = C42-C44
 2.4 with sigma of 0.04
 Cl41-C46
 2.71 with sigma of 0.04
 C41-C45
 2.38 with sigma of 0.04
 C44-C46
 2.43 with sigma of 0.04
 Cl41-C42
 2.7 with sigma of 0.04
 C50-C52
 2.39 with sigma of 0.04
 C48-C50 = C49-C51
 2.4 with sigma of 0.04
 C51-C53
 2.43 with sigma of 0.04
 Cl43-C49
 2.7 with sigma of 0.04
 Cl43-C53
 2.71 with sigma of 0.04
 C48-C52
 2.38 with sigma of 0.04
 C57-C59
 2.43 with sigma of 0.04
 Cl44-C59
 2.71 with sigma of 0.04
 C54-C58
 2.38 with sigma of 0.04
 C56-C58
 2.39 with sigma of 0.04
 Cl44-C55
 2.7 with sigma of 0.04
 C54-C56 = C55-C57
 2.4 with sigma of 0.04
 C41-C42 \\sim C42-C43 \\sim C43-C44 \\sim C44-C45 \\sim C45-C46 \\sim C46-C41
 with sigma of 0.02
 C41-C43 \\sim C43-C45 \\sim C42-C46 \\sim C42-C44 \\sim C44-C46 \\sim C41-C45
 with sigma of 0.02
 Cl41-C42 \\sim Cl41-C46
 with sigma of 0.02
 Cl43-C49 \\sim Cl43-C53
 with sigma of 0.02
 C48-C49 \\sim C49-C50 \\sim C50-C51 \\sim C51-C52 \\sim C52-C53 \\sim C53-C48
 with sigma of 0.02
 C48-C50 \\sim C50-C52 \\sim C49-C53 \\sim C49-C51 \\sim C51-C53 \\sim C48-C52
 with sigma of 0.02
 C54-C56 \\sim C56-C58 \\sim C55-C59 \\sim C55-C57 \\sim C57-C59 \\sim C54-C58
 with sigma of 0.02
 Cl44-C55 \\sim Cl44-C59
 with sigma of 0.02
 C54-C55 \\sim C55-C56 \\sim C56-C57 \\sim C57-C58 \\sim C58-C59 \\sim C59-C54
 with sigma of 0.02
 F8B-F9B \\sim F9B-F7B
 with sigma of 0.02
 F7-F9 \\sim F9-F8
 with sigma of 0.02
3. Restrained planarity
 Cl41, C41, C42, C43, C44, C45, C46
 with sigma of 0.1
 Cl43, C48, C49, C50, C51, C52, C53
 with sigma of 0.1
 Cl44, C54, C55, C56, C57, C58, C59
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Cl41 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl43 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl44 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 Cl41, C41, C42, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl43, C48, C49, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl44, C54, C55, C56, C57, C58, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7B, F8B, F9B, C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(C33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(C37)=1-FVAR(1)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=Sof(C33B)=Sof(C34B)=
 Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(C37B)=FVAR(1)
 Fixed Sof: Cl44(0.4) Cl42(0.25) Cl43(0.25) Cl41(0.5) C54(0.4) C55(0.4)
 H55(0.4) C56(0.4) H56(0.4) C57(0.4) H57(0.4) C58(0.4) H58(0.4) C59(0.4)
 H59(0.4) C48(0.5) C49(0.5) H49(0.5) C50(0.5) C51(0.5) H51(0.5) C52(0.5)
 H52(0.5) C53(0.5) H53(0.5) C41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5)
 C44(0.5) H44(0.5) C45(0.5) H45(0.5) C46(0.5) H46(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C30(H30), C35B(H35B), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C35(H35), C49(H49), C51(H51), C52(H52), C53(H53), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46)
;
_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 0.500000 0.500000 0.0380(3) Uani 1 2 d S . P D .
Cu2 Cu 0.000000 0.000000 1.000000 0.0309(2) Uani 1 2 d S . P . .
Cl44 Cl 0.5284(12) 0.1892(7) 0.6743(6) 0.157(3) Uiso 0.4 1 d D U P A 1
Cl42 Cl 0.698(2) 0.3272(13) 0.7484(11) 0.178(6) Uiso 0.25 1 d . . P B 2
Cl43 Cl 0.4982(15) 0.1524(9) 0.4239(7) 0.143(4) Uiso 0.25 1 d D U P B 2
Cl41 Cl 0.8589(17) 0.0966(10) 0.4183(8) 0.257(6) Uiso 0.5 1 d D U P C -1
F1 F -0.2249(6) -0.2701(3) 0.7947(3) 0.1084(17) Uani 1 1 d . . . . .
F2 F -0.0952(6) -0.2285(5) 0.7097(3) 0.180(4) Uani 1 1 d . . . . .
F3 F -0.2631(8) -0.1604(4) 0.7554(5) 0.186(4) Uani 1 1 d . . . . .
F4 F 0.3666(4) 0.0362(3) 0.8240(2) 0.0792(10) Uani 1 1 d . . . . .
F5 F 0.4745(3) -0.0297(3) 0.9090(2) 0.0731(10) Uani 1 1 d . . . . .
F6 F 0.3927(4) -0.0971(3) 0.7865(2) 0.0942(14) Uani 1 1 d . . . . .
F7B F 0.5556(11) 0.2350(7) 0.3422(6) 0.124(4) Uani 0.511(5) 1 d D . P D 1
F8B F 0.7931(14) 0.2379(9) 0.3771(6) 0.130(5) Uani 0.511(5) 1 d D . P D 1
F9B F 0.7155(19) 0.3086(12) 0.2960(8) 0.122(5) Uani 0.511(5) 1 d D . P D 1
F10B F 0.9302(19) 0.4591(17) 0.7014(11) 0.114(6) Uani 0.511(5) 1 d . . P D 1
F11B F 0.7194(12) 0.3987(7) 0.7250(4) 0.100(3) Uani 0.511(5) 1 d . . P D 1
F12B F 0.8735(11) 0.3231(7) 0.6595(5) 0.100(3) Uani 0.511(5) 1 d . . P D 1
F7 F 0.715(3) 0.2872(17) 0.3221(16) 0.252(14) Uani 0.489(5) 1 d D . P D 2
F8 F 0.7712(14) 0.4062(11) 0.2876(5) 0.144(5) Uani 0.489(5) 1 d D . P D 2
F9 F 0.9307(19) 0.3541(12) 0.3484(7) 0.175(7) Uani 0.489(5) 1 d D . P D 2
F10 F 0.9215(13) 0.5677(11) 0.6888(8) 0.155(7) Uani 0.489(5) 1 d . . P D 2
F11 F 1.0699(10) 0.4997(8) 0.6155(6) 0.112(4) Uani 0.489(5) 1 d . . P D 2
F12 F 0.931(4) 0.434(2) 0.6800(18) 0.215(17) Uani 0.489(5) 1 d . . P D 2
O1 O 0.7811(3) 0.5789(2) 0.97401(16) 0.0451(7) Uani 1 1 d . . . . .
O2 O -0.1041(3) -0.12549(18) 0.91242(16) 0.0382(6) Uani 1 1 d . . . . .
O3 O 0.1959(3) -0.01997(18) 0.95195(16) 0.0374(6) Uani 1 1 d . . . . .
O4 O 0.5937(4) 0.4127(2) 0.41795(19) 0.0519(8) Uani 1 1 d . . . . .
O5 O 0.6753(4) 0.4823(2) 0.59496(19) 0.0519(8) Uani 1 1 d . . . . .
N1 N 0.3602(4) 0.4015(2) 0.52835(19) 0.0401(8) Uani 1 1 d . . . . .
N2 N 0.1482(4) 0.2570(2) 0.73602(18) 0.0347(7) Uani 1 1 d . . . . .
N3 N -0.0493(3) 0.0659(2) 0.90966(18) 0.0326(7) Uani 1 1 d . . . . .
C1 C 0.3479(4) 0.3957(3) 0.6085(2) 0.0364(8) Uani 1 1 d . . . . .
H1 H 0.407527 0.438191 0.650336 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2519(5) 0.3304(3) 0.6330(2) 0.0386(9) Uani 1 1 d . . . . .
C3 C 0.2427(4) 0.3249(3) 0.7221(2) 0.0365(8) Uani 1 1 d . . . . .
C4 C 0.3285(5) 0.3844(3) 0.7865(2) 0.0405(9) Uani 1 1 d . . . . .
H4 H 0.391886 0.432656 0.774307 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3218(4) 0.3732(3) 0.8685(2) 0.0371(9) Uani 1 1 d . . . . .
C6 C 0.4126(5) 0.4368(3) 0.9375(2) 0.0382(9) Uani 1 1 d . . . . .
C7 C 0.5541(5) 0.4770(3) 0.9233(2) 0.0399(9) Uani 1 1 d . . . . .
H7 H 0.591664 0.461291 0.870804 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6410(5) 0.5395(3) 0.9846(2) 0.0387(9) Uani 1 1 d . . . . .
C9 C 0.2276(4) 0.3004(2) 0.8825(2) 0.0347(8) Uani 1 1 d . . . . .
H9 H 0.222487 0.288387 0.937087 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1415(4) 0.2460(2) 0.8150(2) 0.0328(8) Uani 1 1 d . . . . .
C11 C 0.0294(4) 0.1729(2) 0.8284(2) 0.0331(8) Uani 1 1 d . . . . .
C12 C 0.0528(4) 0.1296(2) 0.8937(2) 0.0307(7) Uani 1 1 d . . . . .
H12 H 0.144778 0.145409 0.928645 0.037 Uiso 1 1 calc R U . . .
C13 C -0.1048(5) 0.1475(3) 0.7767(2) 0.0403(9) Uani 1 1 d . . . . .
H13 H -0.122997 0.174345 0.730059 0.048 Uiso 1 1 calc R U . . .
C14 C -0.2115(5) 0.0829(3) 0.7936(3) 0.0426(9) Uani 1 1 d . . . . .
H14 H -0.304427 0.065735 0.759602 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1794(4) 0.0437(3) 0.8615(2) 0.0374(8) Uani 1 1 d . . . . .
H15 H -0.252497 -0.000117 0.873867 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1672(6) 0.2690(3) 0.5705(3) 0.0602(15) Uani 1 1 d . . . . .
H16 H 0.100558 0.222996 0.584354 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1800(7) 0.2749(4) 0.4876(3) 0.0672(17) Uani 1 1 d . . . . .
H17 H 0.121651 0.233318 0.444514 0.081 Uiso 1 1 calc R U . . .
C18 C 0.2777(6) 0.3414(3) 0.4688(2) 0.0524(12) Uani 1 1 d . . . . .
H18 H 0.287072 0.344908 0.412048 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8362(5) 0.5630(3) 0.8937(2) 0.0480(11) Uani 1 1 d . . . . .
H19A H 0.762251 0.575105 0.850820 0.058 Uiso 1 1 calc R U . . .
H19B H 0.854009 0.501650 0.878784 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9834(5) 0.6242(3) 0.8997(3) 0.0494(11) Uani 1 1 d . . . . .
H20A H 1.020356 0.620055 0.843867 0.059 Uiso 1 1 calc R U . . .
H20B H 0.964164 0.684834 0.918307 0.059 Uiso 1 1 calc R U . . .
C21 C 1.1049(6) 0.6035(4) 0.9598(3) 0.0569(12) Uani 1 1 d . . . . .
H21A H 1.067966 0.606988 1.015666 0.068 Uiso 1 1 calc R U . . .
H21B H 1.125742 0.543222 0.940913 0.068 Uiso 1 1 calc R U . . .
C22 C 1.2500(5) 0.6661(3) 0.9657(3) 0.0515(11) Uani 1 1 d . . . . .
C23 C 1.3481(8) 0.6563(5) 0.9059(4) 0.0797(19) Uani 1 1 d . . . . .
H23 H 1.328385 0.607705 0.861371 0.096 Uiso 1 1 calc R U . . .
C24 C 1.4760(8) 0.7163(6) 0.9091(6) 0.099(3) Uani 1 1 d . . . . .
H24 H 1.541389 0.709217 0.865952 0.118 Uiso 1 1 calc R U . . .
C25 C 1.5093(7) 0.7848(5) 0.9728(7) 0.098(3) Uani 1 1 d . . . . .
H25 H 1.596409 0.826395 0.974375 0.117 Uiso 1 1 calc R U . . .
C26 C 1.4174(9) 0.7929(5) 1.0335(6) 0.108(3) Uani 1 1 d . . . . .
H26 H 1.441342 0.839436 1.079809 0.130 Uiso 1 1 calc R U . . .
C27 C 1.2872(7) 0.7341(5) 1.0295(5) 0.087(2) Uani 1 1 d . . . . .
H27 H 1.222487 0.741811 1.072845 0.105 Uiso 1 1 calc R U . . .
C28 C -0.1566(6) -0.2007(3) 0.7746(3) 0.0495(11) Uani 1 1 d . . . . .
C29 C -0.0472(5) -0.1455(3) 0.8467(2) 0.0385(8) Uani 1 1 d . . . . .
C30 C 0.1012(5) -0.1221(3) 0.8276(3) 0.0451(10) Uani 1 1 d . . . . .
H30 H 0.130124 -0.148129 0.775416 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2081(4) -0.0625(3) 0.8816(2) 0.0381(8) Uani 1 1 d . . . . .
C32 C 0.3626(5) -0.0404(3) 0.8501(3) 0.0522(11) Uani 1 1 d . . . . .
C33B C 0.6858(16) 0.2801(10) 0.3642(7) 0.072(3) Uani 0.511(5) 1 d D . P D 1
C34B C 0.6742(12) 0.3576(8) 0.4359(6) 0.052(2) Uani 0.511(5) 1 d . . P D 1
C35B C 0.7455(13) 0.3531(8) 0.5123(7) 0.063(3) Uani 0.511(5) 1 d . . P D 1
H35B H 0.802078 0.306365 0.515713 0.076 Uiso 0.511(5) 1 calc R U P D 1
C36B C 0.7385(11) 0.4143(8) 0.5855(6) 0.054(2) Uani 0.511(5) 1 d . . P D 1
C37B C 0.8162(17) 0.3959(11) 0.6657(8) 0.079(4) Uani 0.511(5) 1 d . . P D 1
C54 C 0.4271(18) 0.1248(10) 0.5921(10) 0.136(11) Uiso 0.4 1 d D U P A 1
C55 C 0.322(3) 0.0572(17) 0.6019(15) 0.234(19) Uiso 0.4 1 d D U P A 1
H55 H 0.305451 0.045671 0.655769 0.281 Uiso 0.4 1 calc R U P A 1
C56 C 0.239(4) 0.006(2) 0.5312(19) 0.26(2) Uiso 0.4 1 d D U P A 1
H56 H 0.166562 -0.041991 0.536844 0.313 Uiso 0.4 1 calc R U P A 1
C57 C 0.262(4) 0.023(2) 0.4534(17) 0.25(2) Uiso 0.4 1 d D U P A 1
H57 H 0.200830 -0.009694 0.405977 0.297 Uiso 0.4 1 calc R U P A 1
C58 C 0.375(4) 0.089(2) 0.4436(12) 0.211(16) Uiso 0.4 1 d D U P A 1
H58 H 0.398783 0.096840 0.389644 0.253 Uiso 0.4 1 calc R U P A 1
C59 C 0.451(2) 0.1433(13) 0.5136(9) 0.095(6) Uiso 0.4 1 d D U P A 1
H59 H 0.518994 0.192762 0.508166 0.114 Uiso 0.4 1 calc R U P A 1
C33 C 0.793(3) 0.3598(12) 0.3469(11) 0.113(5) Uani 0.489(5) 1 d D . P D 2
C34 C 0.7300(15) 0.4034(8) 0.4268(6) 0.056(3) Uani 0.489(5) 1 d . . P D 2
C35 C 0.8364(14) 0.4294(9) 0.4950(7) 0.067(3) Uani 0.489(5) 1 d . . P D 2
H35 H 0.937844 0.419802 0.488254 0.081 Uiso 0.489(5) 1 calc R U P D 2
C36 C 0.8023(13) 0.4691(8) 0.5734(6) 0.054(2) Uani 0.489(5) 1 d . . P D 2
C37 C 0.9312(16) 0.4984(12) 0.6434(8) 0.082(4) Uani 0.489(5) 1 d . . P D 2
C48 C 0.5084(13) 0.1713(8) 0.5341(7) 0.102(5) Uiso 0.5 1 d D U P B 2
C49 C 0.5999(18) 0.2392(10) 0.5850(7) 0.117(6) Uiso 0.5 1 d D U P B 2
H49 H 0.662850 0.278934 0.560507 0.140 Uiso 0.5 1 calc R U P B 2
C50 C 0.6034(19) 0.2515(10) 0.6703(8) 0.116(6) Uiso 0.5 1 d D U P B 2
C51 C 0.5070(13) 0.1969(7) 0.7092(7) 0.062(3) Uiso 0.5 1 d D U P B 2
H51 H 0.498503 0.208060 0.767473 0.074 Uiso 0.5 1 calc R U P B 2
C52 C 0.4243(17) 0.1247(9) 0.6554(7) 0.098(5) Uiso 0.5 1 d D U P B 2
H52 H 0.360889 0.084477 0.679105 0.118 Uiso 0.5 1 calc R U P B 2
C53 C 0.429(2) 0.1086(10) 0.5720(8) 0.114(7) Uiso 0.5 1 d D U P B 2
H53 H 0.378983 0.055461 0.539404 0.137 Uiso 0.5 1 calc R U P B 2
C41 C 0.9530(18) 0.0321(11) 0.4750(10) 0.141(8) Uiso 0.5 1 d D U P C -1
C42 C 1.051(3) -0.0191(16) 0.4351(12) 0.164(13) Uiso 0.5 1 d D U P C -1
H42 H 1.064150 -0.020023 0.377944 0.197 Uiso 0.5 1 calc R U P C -1
C43 C 1.130(2) -0.0694(14) 0.4806(13) 0.141(8) Uiso 0.5 1 d D U P C -1
H43 H 1.201397 -0.102795 0.455309 0.169 Uiso 0.5 1 calc R U P C -1
C44 C 1.104(4) -0.070(2) 0.5627(16) 0.241(19) Uiso 0.5 1 d D U P C -1
H44 H 1.154079 -0.107108 0.592185 0.290 Uiso 0.5 1 calc R U P C -1
C45 C 1.005(3) -0.0191(16) 0.6033(11) 0.155(9) Uiso 0.5 1 d D U P C -1
H45 H 0.990439 -0.019079 0.660136 0.186 Uiso 0.5 1 calc R U P C -1
C46 C 0.928(3) 0.0326(18) 0.5574(11) 0.164(13) Uiso 0.5 1 d D U P C -1
H46 H 0.859463 0.067889 0.582940 0.197 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 2.049(4) 2_666 ?
Cu1 O4 2.049(4) . ?
Cu1 O5 2.208(4) . ?
Cu1 O5 2.208(4) 2_666 ?
Cu1 N1 2.011(3) . ?
Cu1 N1 2.011(3) 2_666 ?
Cu2 O2 2.280(3) . ?
Cu2 O2 2.280(3) 2_557 ?
Cu2 O3 2.010(3) . ?
Cu2 O3 2.010(3) 2_557 ?
Cu2 N3 2.005(3) 2_557 ?
Cu2 N3 2.005(3) . ?
Cl44 C54 1.670(15) . ?
Cl42 C50 1.69(2) . ?
Cl43 C48 1.772(13) . ?
Cl41 C41 1.742(15) . ?
F1 C28 1.291(6) . ?
F2 C28 1.266(6) . ?
F3 C28 1.259(7) . ?
F4 C32 1.344(7) . ?
F5 C32 1.315(6) . ?
F6 C32 1.315(6) . ?
F7B C33B 1.281(17) . ?
F8B C33B 1.260(17) . ?
F9B C33B 1.307(15) . ?
F10B C37B 1.35(2) . ?
F11B C37B 1.347(16) . ?
F12B C37B 1.303(19) . ?
F7 C33 1.247(17) . ?
F8 C33 1.33(2) . ?
F9 C33 1.25(2) . ?
F10 C37 1.226(18) . ?
F11 C37 1.352(18) . ?
F12 C37 1.27(4) . ?
O1 C8 1.366(4) . ?
O1 C19 1.430(5) . ?
O2 C29 1.232(5) . ?
O3 C31 1.247(5) . ?
O4 C34B 1.254(13) . ?
O4 C34 1.249(13) . ?
O5 C36B 1.263(12) . ?
O5 C36 1.245(11) . ?
N1 C1 1.344(4) . ?
N1 C18 1.341(5) . ?
N2 C3 1.342(5) . ?
N2 C10 1.340(5) . ?
N3 C12 1.344(4) . ?
N3 C15 1.333(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(5) . ?
C2 C3 1.486(5) . ?
C2 C16 1.386(5) . ?
C3 C4 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C5 C6 1.489(5) . ?
C5 C9 1.398(5) . ?
C6 C7 1.398(5) . ?
C6 C8 1.401(5) 2_667 ?
C7 H7 0.9500 . ?
C7 C8 1.393(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(5) . ?
C10 C11 1.489(5) . ?
C11 C12 1.382(5) . ?
C11 C13 1.393(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.389(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(6) . ?
C22 C23 1.364(8) . ?
C22 C27 1.350(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.351(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.334(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.542(5) . ?
C29 C30 1.406(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(5) . ?
C31 C32 1.532(5) . ?
C33B C34B 1.558(16) . ?
C34B C35B 1.382(16) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.413(15) . ?
C36B C37B 1.532(18) . ?
C54 C55 1.372(12) . ?
C54 C59 1.392(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.398(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(12) . ?
C59 H59 0.9500 . ?
C33 C34 1.547(18) . ?
C34 C35 1.385(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(14) . ?
C36 C37 1.536(16) . ?
C48 C49 1.374(11) . ?
C48 C53 1.404(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(10) . ?
C50 C51 1.407(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.404(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.350(11) . ?
C53 H53 0.9500 . ?
C41 C42 1.385(11) . ?
C41 C46 1.381(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.409(11) . ?
C46 H46 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
O4 Cu1 O4 180.0 2_666 . ?
O4 Cu1 O5 86.64(13) 2_666 2_666 ?
O4 Cu1 O5 93.37(13) 2_666 . ?
O4 Cu1 O5 93.36(13) . 2_666 ?
O4 Cu1 O5 86.64(13) . . ?
O5 Cu1 O5 180.0 . 2_666 ?
N1 Cu1 O4 90.06(14) 2_666 . ?
N1 Cu1 O4 89.94(14) 2_666 2_666 ?
N1 Cu1 O4 89.94(14) . . ?
N1 Cu1 O4 90.06(14) . 2_666 ?
N1 Cu1 O5 89.70(13) . 2_666 ?
N1 Cu1 O5 90.30(13) . . ?
N1 Cu1 O5 90.30(13) 2_666 2_666 ?
N1 Cu1 O5 89.70(13) 2_666 . ?
N1 Cu1 N1 180.00(16) . 2_666 ?
O2 Cu2 O2 180.0 2_557 . ?
O3 Cu2 O2 86.45(10) 2_557 2_557 ?
O3 Cu2 O2 93.55(10) 2_557 . ?
O3 Cu2 O2 93.55(10) . 2_557 ?
O3 Cu2 O2 86.45(10) . . ?
O3 Cu2 O3 180.0 . 2_557 ?
N3 Cu2 O2 88.69(11) 2_557 2_557 ?
N3 Cu2 O2 91.31(11) . 2_557 ?
N3 Cu2 O2 91.31(11) 2_557 . ?
N3 Cu2 O2 88.69(11) . . ?
N3 Cu2 O3 90.65(12) 2_557 . ?
N3 Cu2 O3 90.65(12) . 2_557 ?
N3 Cu2 O3 89.35(12) 2_557 2_557 ?
N3 Cu2 O3 89.35(12) . . ?
N3 Cu2 N3 180.00(13) . 2_557 ?
C8 O1 C19 119.2(3) . . ?
C29 O2 Cu2 117.8(2) . . ?
C31 O3 Cu2 125.5(2) . . ?
C34B O4 Cu1 126.6(5) . . ?
C34 O4 Cu1 122.1(5) . . ?
C36B O5 Cu1 120.4(5) . . ?
C36 O5 Cu1 118.8(5) . . ?
C1 N1 Cu1 119.7(2) . . ?
C18 N1 Cu1 121.3(3) . . ?
C18 N1 C1 119.0(3) . . ?
C10 N2 C3 117.6(3) . . ?
C12 N3 Cu2 120.2(2) . . ?
C15 N3 Cu2 120.5(2) . . ?
C15 N3 C12 119.2(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(3) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 121.7(3) . . ?
C16 C2 C1 117.2(3) . . ?
C16 C2 C3 121.1(3) . . ?
N2 C3 C2 114.9(3) . . ?
N2 C3 C4 122.4(3) . . ?
C4 C3 C2 122.7(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 C9 117.2(3) . . ?
C9 C5 C6 122.4(3) . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 C8 118.6(3) . 2_667 ?
C8 C6 C5 122.3(3) 2_667 . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.3 . . ?
O1 C8 C6 116.7(3) . 2_667 ?
O1 C8 C7 123.2(3) . . ?
C7 C8 C6 120.0(3) . 2_667 ?
C5 C9 H9 120.5 . . ?
C10 C9 C5 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 123.6(3) . . ?
N2 C10 C11 116.0(3) . . ?
C9 C10 C11 120.3(3) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 C13 117.8(3) . . ?
C13 C11 C10 120.8(3) . . ?
N3 C12 C11 122.8(3) . . ?
N3 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C11 C13 H13 120.1 . . ?
C14 C13 C11 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 122.0(3) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C2 C16 H16 120.1 . . ?
C2 C16 C17 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H17 120.4 . . ?
N1 C18 C17 121.7(4) . . ?
N1 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
O1 C19 H19A 110.5 . . ?
O1 C19 H19B 110.5 . . ?
O1 C19 C20 106.2(3) . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.5(4) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.5(4) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C23 C22 C21 121.1(5) . . ?
C27 C22 C21 121.9(5) . . ?
C27 C22 C23 117.0(5) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(7) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(7) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(6) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(7) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 121.9(7) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
F1 C28 C29 112.4(4) . . ?
F2 C28 F1 104.3(5) . . ?
F2 C28 C29 115.0(4) . . ?
F3 C28 F1 103.6(6) . . ?
F3 C28 F2 109.3(7) . . ?
F3 C28 C29 111.5(4) . . ?
O2 C29 C28 115.0(4) . . ?
O2 C29 C30 129.0(4) . . ?
C30 C29 C28 115.9(3) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 C29 123.3(4) . . ?
C31 C30 H30 118.4 . . ?
O3 C31 C30 129.7(4) . . ?
O3 C31 C32 113.2(3) . . ?
C30 C31 C32 117.0(4) . . ?
F4 C32 C31 108.7(4) . . ?
F5 C32 F4 106.0(4) . . ?
F5 C32 C31 112.5(4) . . ?
F6 C32 F4 106.2(4) . . ?
F6 C32 F5 108.4(5) . . ?
F6 C32 C31 114.5(4) . . ?
F7B C33B F9B 101.5(13) . . ?
F7B C33B C34B 110.1(10) . . ?
F8B C33B F7B 116.1(15) . . ?
F8B C33B F9B 103.4(12) . . ?
F8B C33B C34B 114.1(11) . . ?
F9B C33B C34B 110.5(13) . . ?
O4 C34B C33B 115.8(9) . . ?
O4 C34B C35B 128.6(9) . . ?
C35B C34B C33B 115.5(11) . . ?
C34B C35B H35B 118.3 . . ?
C34B C35B C36B 123.4(11) . . ?
C36B C35B H35B 118.3 . . ?
O5 C36B C35B 129.2(9) . . ?
O5 C36B C37B 114.6(9) . . ?
C35B C36B C37B 116.2(11) . . ?
F10B C37B C36B 113.3(15) . . ?
F11B C37B F10B 102.0(13) . . ?
F11B C37B C36B 109.8(12) . . ?
F12B C37B F10B 105.5(17) . . ?
F12B C37B F11B 108.7(12) . . ?
F12B C37B C36B 116.4(11) . . ?
C55 C54 Cl44 121.0(10) . . ?
C55 C54 C59 121.2(9) . . ?
C59 C54 Cl44 117.8(9) . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.9(10) . . ?
C56 C55 H55 120.6 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(10) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.5(10) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.1(10) . . ?
C59 C58 H58 120.4 . . ?
C54 C59 H59 120.2 . . ?
C58 C59 C54 119.6(9) . . ?
C58 C59 H59 120.2 . . ?
F7 C33 F8 106(2) . . ?
F7 C33 F9 111.2(19) . . ?
F7 C33 C34 107.7(19) . . ?
F8 C33 C34 108.9(15) . . ?
F9 C33 F8 103.0(16) . . ?
F9 C33 C34 118.9(16) . . ?
O4 C34 C33 114.5(12) . . ?
O4 C34 C35 130.9(9) . . ?
C35 C34 C33 114.5(13) . . ?
C34 C35 H35 118.3 . . ?
C34 C35 C36 123.4(11) . . ?
C36 C35 H35 118.3 . . ?
O5 C36 C35 127.2(10) . . ?
O5 C36 C37 114.2(9) . . ?
C35 C36 C37 118.6(10) . . ?
F10 C37 F11 110.3(16) . . ?
F10 C37 F12 115(2) . . ?
F10 C37 C36 114.3(12) . . ?
F11 C37 C36 113.1(11) . . ?
F12 C37 F11 99(2) . . ?
F12 C37 C36 104.0(19) . . ?
C49 C48 Cl43 124.1(8) . . ?
C49 C48 C53 117.6(8) . . ?
C53 C48 Cl43 118.0(8) . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 122.1(9) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 Cl42 133.6(11) . . ?
C49 C50 C51 121.0(9) . . ?
C51 C50 Cl42 105.3(10) . . ?
C50 C51 H51 122.6 . . ?
C52 C51 C50 114.8(8) . . ?
C52 C51 H51 122.6 . . ?
C51 C52 H52 117.9 . . ?
C53 C52 C51 124.3(9) . . ?
C53 C52 H52 117.9 . . ?
C48 C53 H53 120.4 . . ?
C52 C53 C48 119.2(9) . . ?
C52 C53 H53 120.4 . . ?
C42 C41 Cl41 118.1(9) . . ?
C46 C41 Cl41 120.0(9) . . ?
C46 C41 C42 121.9(9) . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.6(9) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(9) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.9(10) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.9(9) . . ?
C46 C45 H45 121.1 . . ?
C41 C46 C45 119.9(9) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?

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 O4 C34B C33B 160.1(7) . . . . ?
Cu1 O4 C34B C35B -14.8(15) . . . . ?
Cu1 O4 C34 C33 -160.4(10) . . . . ?
Cu1 O4 C34 C35 15.8(18) . . . . ?
Cu1 O5 C36B C35B 18.3(14) . . . . ?
Cu1 O5 C36B C37B -160.7(7) . . . . ?
Cu1 O5 C36 C35 -28.4(15) . . . . ?
Cu1 O5 C36 C37 153.5(9) . . . . ?
Cu1 N1 C1 C2 178.9(3) . . . . ?
Cu1 N1 C18 C17 -178.8(5) . . . . ?
Cu2 O2 C29 C28 -152.1(3) . . . . ?
Cu2 O2 C29 C30 25.1(6) . . . . ?
Cu2 O3 C31 C30 -16.7(7) . . . . ?
Cu2 O3 C31 C32 159.5(3) . . . . ?
Cu2 N3 C12 C11 175.2(3) . . . . ?
Cu2 N3 C15 C14 -174.2(3) . . . . ?
Cl44 C54 C55 C56 180(2) . . . . ?
Cl44 C54 C59 C58 177(2) . . . . ?
Cl42 C50 C51 C52 -175.6(13) . . . . ?
Cl43 C48 C49 C50 179.6(14) . . . . ?
Cl43 C48 C53 C52 -174.5(14) . . . . ?
Cl41 C41 C42 C43 178.4(17) . . . . ?
Cl41 C41 C46 C45 -179.6(19) . . . . ?
F1 C28 C29 O2 -54.1(6) . . . . ?
F1 C28 C29 C30 128.2(5) . . . . ?
F2 C28 C29 O2 -173.3(6) . . . . ?
F2 C28 C29 C30 9.1(8) . . . . ?
F3 C28 C29 O2 61.6(7) . . . . ?
F3 C28 C29 C30 -116.0(7) . . . . ?
F7B C33B C34B O4 -63.4(14) . . . . ?
F7B C33B C34B C35B 112.2(13) . . . . ?
F8B C33B C34B O4 164.0(12) . . . . ?
F8B C33B C34B C35B -20.4(17) . . . . ?
F9B C33B C34B O4 47.9(16) . . . . ?
F9B C33B C34B C35B -136.5(13) . . . . ?
F7 C33 C34 O4 -58(3) . . . . ?
F7 C33 C34 C35 125(2) . . . . ?
F8 C33 C34 O4 57.0(19) . . . . ?
F8 C33 C34 C35 -119.9(16) . . . . ?
F9 C33 C34 O4 174.4(16) . . . . ?
F9 C33 C34 C35 -2(2) . . . . ?
O1 C19 C20 C21 64.7(6) . . . . ?
O2 C29 C30 C31 -6.6(8) . . . . ?
O3 C31 C32 F4 -76.7(5) . . . . ?
O3 C31 C32 F5 40.4(6) . . . . ?
O3 C31 C32 F6 164.7(5) . . . . ?
O4 C34B C35B C36B -1(2) . . . . ?
O4 C34 C35 C36 5(2) . . . . ?
O5 C36B C37B F10B -62.1(18) . . . . ?
O5 C36B C37B F11B 51.3(14) . . . . ?
O5 C36B C37B F12B 175.3(11) . . . . ?
O5 C36 C37 F10 -40(2) . . . . ?
O5 C36 C37 F11 -167.6(12) . . . . ?
O5 C36 C37 F12 86(2) . . . . ?
N1 C1 C2 C3 179.0(4) . . . . ?
N1 C1 C2 C16 0.5(7) . . . . ?
N2 C3 C4 C5 1.9(7) . . . . ?
N2 C10 C11 C12 150.6(4) . . . . ?
N2 C10 C11 C13 -31.1(6) . . . . ?
C1 N1 C18 C17 0.8(8) . . . . ?
C1 C2 C3 N2 -178.2(4) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C1 C2 C16 C17 -0.4(9) . . . . ?
C2 C3 C4 C5 -176.3(4) . . . . ?
C2 C16 C17 C18 0.5(10) . . . . ?
C3 N2 C10 C9 -0.5(6) . . . . ?
C3 N2 C10 C11 176.8(4) . . . . ?
C3 C2 C16 C17 -178.9(6) . . . . ?
C3 C4 C5 C6 -179.7(4) . . . . ?
C3 C4 C5 C9 0.6(7) . . . . ?
C4 C5 C6 C7 -33.5(7) . . . . ?
C4 C5 C6 C8 143.9(5) . . . 2_667 ?
C4 C5 C9 C10 -2.9(6) . . . . ?
C5 C6 C7 C8 177.4(4) . . . . ?
C5 C9 C10 N2 3.0(7) . . . . ?
C5 C9 C10 C11 -174.2(4) . . . . ?
C6 C5 C9 C10 177.4(4) . . . . ?
C6 C7 C8 O1 178.4(4) . . . . ?
C6 C7 C8 C6 0.2(8) . . . 2_667 ?
C8 O1 C19 C20 172.9(4) . . . . ?
C8 C6 C7 C8 -0.2(8) 2_667 . . . ?
C9 C5 C6 C7 146.2(5) . . . . ?
C9 C5 C6 C8 -36.4(7) . . . 2_667 ?
C9 C10 C11 C12 -32.0(6) . . . . ?
C9 C10 C11 C13 146.3(4) . . . . ?
C10 N2 C3 C2 176.4(4) . . . . ?
C10 N2 C3 C4 -2.0(6) . . . . ?
C10 C11 C12 N3 177.0(3) . . . . ?
C10 C11 C13 C14 -176.0(4) . . . . ?
C11 C13 C14 C15 -1.4(7) . . . . ?
C12 N3 C15 C14 1.7(6) . . . . ?
C12 C11 C13 C14 2.3(6) . . . . ?
C13 C11 C12 N3 -1.4(6) . . . . ?
C13 C14 C15 N3 -0.7(7) . . . . ?
C15 N3 C12 C11 -0.7(6) . . . . ?
C16 C2 C3 N2 0.3(7) . . . . ?
C16 C2 C3 C4 178.6(5) . . . . ?
C16 C17 C18 N1 -0.7(10) . . . . ?
C18 N1 C1 C2 -0.7(7) . . . . ?
C19 O1 C8 C6 -174.6(4) . . . 2_667 ?
C19 O1 C8 C7 7.1(7) . . . . ?
C19 C20 C21 C22 -179.2(4) . . . . ?
C20 C21 C22 C23 -79.1(7) . . . . ?
C20 C21 C22 C27 100.3(7) . . . . ?
C21 C22 C23 C24 176.4(7) . . . . ?
C21 C22 C27 C26 -177.9(7) . . . . ?
C22 C23 C24 C25 1.8(13) . . . . ?
C23 C22 C27 C26 1.5(12) . . . . ?
C23 C24 C25 C26 1.0(13) . . . . ?
C24 C25 C26 C27 -2.5(14) . . . . ?
C25 C26 C27 C22 1.2(15) . . . . ?
C27 C22 C23 C24 -3.0(11) . . . . ?
C28 C29 C30 C31 170.7(4) . . . . ?
C29 C30 C31 O3 -0.9(8) . . . . ?
C29 C30 C31 C32 -177.0(5) . . . . ?
C30 C31 C32 F4 100.1(5) . . . . ?
C30 C31 C32 F5 -142.9(5) . . . . ?
C30 C31 C32 F6 -18.5(7) . . . . ?
C33B C34B C35B C36B -175.7(11) . . . . ?
C34B C35B C36B O5 -2.7(19) . . . . ?
C34B C35B C36B C37B 176.3(11) . . . . ?
C35B C36B C37B F10B 118.7(17) . . . . ?
C35B C36B C37B F11B -127.9(12) . . . . ?
C35B C36B C37B F12B -3.9(17) . . . . ?
C54 C55 C56 C57 -1(5) . . . . ?
C55 C54 C59 C58 -4(3) . . . . ?
C55 C56 C57 C58 4(6) . . . . ?
C56 C57 C58 C59 -8(6) . . . . ?
C57 C58 C59 C54 8(5) . . . . ?
C59 C54 C55 C56 1(3) . . . . ?
C33 C34 C35 C36 -179.2(14) . . . . ?
C34 C35 C36 O5 4(2) . . . . ?
C34 C35 C36 C37 -177.6(14) . . . . ?
C35 C36 C37 F10 141.5(17) . . . . ?
C35 C36 C37 F11 14(2) . . . . ?
C35 C36 C37 F12 -93(2) . . . . ?
C48 C49 C50 Cl42 -178.8(17) . . . . ?
C48 C49 C50 C51 -3(3) . . . . ?
C49 C48 C53 C52 11(2) . . . . ?
C49 C50 C51 C52 8(2) . . . . ?
C50 C51 C52 C53 -3(2) . . . . ?
C51 C52 C53 C48 -7(3) . . . . ?
C53 C48 C49 C50 -7(2) . . . . ?
C41 C42 C43 C44 3(4) . . . . ?
C42 C41 C46 C45 1(3) . . . . ?
C42 C43 C44 C45 -3(5) . . . . ?
C43 C44 C45 C46 2(5) . . . . ?
C44 C45 C46 C41 -1(4) . . . . ?
C46 C41 C42 C43 -2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.231
_oxdiff_exptl_absorpt_empirical_full_min 0.506
####################################################################### 
# 
# 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_bs210528_mag199_6
_database_code_depnum_ccdc_archive 'CCDC 2162899'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler '
;University of Zurich 
Switzerland
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C74 H48 Cu2 F24 N6 O10, 2(C6 H4 Cl2), 0.4(C H Cl3), 0.5(O)'
_chemical_formula_sum            'C86.40 H56.40 Cl5.20 Cu2 F24 N6 O10.50'
_chemical_formula_weight         2113.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H30 Cl3 Cu F12 N3 O5'
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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0105(3)
_cell_length_b                   15.1823(4)
_cell_length_c                   19.9645(3)
_cell_angle_alpha                109.391(2)
_cell_angle_beta                 92.202(2)
_cell_angle_gamma                100.595(2)
_cell_volume                     2517.67(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10988
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      78.0320
_cell_measurement_theta_min      3.2250
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1063
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0388
-2 1 -2 0.0413
2 -1 2 0.0383
0 -6 12 0.0355
1 -2 -11 0.0383
0 9 0 0.0172
0 -9 0 0.0010
4 -8 4 0.0235

_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.018
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0002 -1.0002 0.0358 -0.0215 0.0709
-2.0001 0.9988 -2.0017 -0.1563 0.1487 0.3145
2.0001 -0.9988 2.0017 0.1563 -0.1487 -0.3145
0.0005 -6.0035 12.0030 0.0925 0.6446 -0.7328
1.0009 -1.9973 -11.0008 0.6378 -0.2357 0.7233
-0.0017 9.0016 -0.0016 -0.7825 -0.5800 -0.1773
0.0017 -9.0016 0.0016 0.7825 0.5800 0.1773
4.0014 -7.9988 4.0045 0.8343 0.0893 -0.5109

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39796
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         3.155
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  28.00   0.50    5.00    --  -49.87  40.00-133.00   52
  2  ω   -113.00 -37.00   0.50    5.00    --  -49.87 -40.00  72.00  152
  3  ω    -45.00  -9.00   0.50    5.00    --  -49.87  40.00-133.00   72
  4  ω     36.00 127.00   0.50    5.00    --   49.87  40.00-133.00  182
  5  ω   -165.00-135.00   0.50   20.00    --  -88.50 -40.00  72.00   60
  6  ω   -126.00-100.00   0.50   20.00    --  -88.50 -40.00  72.00   52
  7  ω     33.00 123.00   0.50   20.00    --  110.00 -40.00  72.00  180
  8  ω    107.00 169.00   0.50   20.00    --  110.00  40.00-133.00  124
  9  ω    -58.00  22.00   0.50    5.00    --  -49.87  37.00  30.00  160
 10  ω    -77.00 -40.00   0.50    5.00    --  -49.87 -57.00-150.00   74
 11  ω   -102.00 -36.00   0.50    5.00    --  -49.87 -57.00 150.00  132
 12  ω     -3.00  24.00   0.50    5.00    --   49.87 -40.00  72.00   54
 13  ω     50.00  76.00   0.50    5.00    --   49.87  57.00   0.00   52
 14  ω     26.00  71.00   0.50    5.00    --   49.87 -70.00  10.47   90
 15  ω   -108.00 -46.00   0.50   20.00    --  -88.50  70.00  61.77  124
 16  ω    -81.00 -54.00   0.50   20.00    --  -88.50  70.00 163.03   54
 17  ω   -108.00 -17.00   0.50   20.00    --  -88.50  70.00 -52.20  182
 18  ω    -82.00 -57.00   0.50   20.00    --  -88.50  40.00-133.00   50
 19  ω    -95.00 -68.00   0.50   20.00    --  -88.50  66.00 -87.71   54
 20  ω     99.00 126.00   0.50   20.00    --  110.00 -70.00 -29.23   54
 21  ω     38.00  90.00   0.50   20.00    --  110.00 -70.00  93.12  104
 22  ω    117.00 178.00   0.50   20.00    --  110.00  61.00  90.00  122
 23  ω     38.00  98.00   0.50   20.00    --  110.00 -70.00 -29.23  120
 24  ω     95.00 178.00   0.50   20.00    --  110.00  61.00  60.00  166
 25  ω    102.00 176.00   0.50   20.00    --  110.00  45.00 -60.00  148
 26  ω     50.00  94.00   0.50   20.00    --  110.00 -45.00-150.00   88
 27  ω     39.00 126.00   0.50   20.00    --  110.00 -70.00-133.17  174
 28  ω     32.00 125.00   0.50   20.00    --  110.00 -30.00 -30.00  186
 29  ω     82.00 124.00   0.50   20.00    --  110.00 -70.00 -11.96   84
 30  ω     89.00 114.00   0.50   20.00    --  110.00 -70.00 -97.16   50
 31  ω     39.00  80.00   0.50   20.00    --  110.00 -30.00  90.00   82
 32  ω    100.00 125.00   0.50   20.00    --  110.00 -30.00  90.00   50
 33  ω     79.00 121.00   0.50   20.00    --  110.00 -70.00-156.12   84
 34  ω     74.00 130.00   0.50   20.00    --  110.00 -70.00  73.50  112
 35  ω     41.00  72.00   0.50   20.00    --  110.00 -69.00 -53.33   62
 36  ω     47.00  73.00   0.50   20.00    --  110.00 -70.00-156.12   52
 37  ω     34.00  91.00   0.50   20.00    --  110.00 -30.00-180.00  114
 38  ω     62.00 115.00   0.50   20.00    --  110.00 -70.00 135.59  106
 39  ω    111.00 178.00   0.50   20.00    --  110.00  45.00-180.00  134
 40  ω    125.00 151.00   0.50   20.00    --  110.00  45.00   0.00   52
 41  ω     77.00 104.00   0.50   20.00    --  110.00 -70.00 177.04   54
 42  ω     51.00 101.00   0.50   20.00    --  110.00 -70.00  48.46  100
 43  ω     97.00 122.00   0.50   20.00    --  110.00  45.00   0.00   50
 44  ω     85.00 129.00   0.50   20.00    --  110.00 -70.00 -71.51   88
 45  ω    104.00 131.00   0.50   20.00    --  110.00 -70.00 179.62   54
 46  ω     45.00  71.00   0.50   20.00    --  110.00 -70.00 -11.96   52
 47  ω     95.00 127.00   0.50   20.00    --  110.00 -70.00  93.12   64
 48  ω     75.00 100.00   0.50   20.00    --  110.00 -70.00-116.47   50
 49  ω    138.00 171.00   0.50   20.00    --  110.00  45.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0705518000
_diffrn_orient_matrix_UB_12      -0.0869233000
_diffrn_orient_matrix_UB_13      -0.0357746000
_diffrn_orient_matrix_UB_21      -0.1280147000
_diffrn_orient_matrix_UB_22      -0.0644497000
_diffrn_orient_matrix_UB_23      0.0214765000
_diffrn_orient_matrix_UB_31      -0.0961350000
_diffrn_orient_matrix_UB_32      -0.0197254000
_diffrn_orient_matrix_UB_33      -0.0709157000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6887
_reflns_number_total             9979
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         9979
_refine_ls_number_restraints     571
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2869
_refine_ls_wR_factor_ref         0.3162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C37B-C36B
 1.54 with sigma of 0.02
 Cl7-C48 = Cl6-C49
 1.73 with sigma of 0.02
 C48-C49 = C48-C53 = C50-C51 = C51-C52 = C52-C53
 1.38 with sigma of 0.02
 C49-C50
 1.39 with sigma of 0.02
 C28-F1
 1.3 with sigma of 0.02
 O5B-C36B
 1.2 with sigma of 0.02
 O2-C29
 1.2 with sigma of 0.02
 Cl7-C49 = Cl6-C48
 2.71 with sigma of 0.04
 C48-C52 = C50-C52
 2.39 with sigma of 0.04
 Cl6-C50
 2.69 with sigma of 0.04
 Cl7-C53
 2.67 with sigma of 0.04
 C48-C50 = C49-C51 = C51-C53
 2.4 with sigma of 0.04
 C48-Cl7 \\sim C49-Cl6
 with sigma of 0.02
 C48-C49 \\sim C49-C50 \\sim C50-C51 \\sim C51-C52 \\sim C52-C53 \\sim C53-C48
 with sigma of 0.02
 C48-C50 \\sim C48-C52 \\sim C51-C49 \\sim C51-C53 \\sim C49-C53 \\sim C50-C52
 with sigma of 0.04
 Cl7-C53 \\sim Cl7-C49 \\sim Cl6-C48 \\sim Cl6-C50
 with sigma of 0.04
 F2-F3 \\sim F3-F2B
 with sigma of 0.02
 F12B-F10B \\sim F10B-F11B
 with sigma of 0.02
3. Restrained planarity
 Cl6, Cl7, C48, C49, C50, C51, C52, C53
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Cl6 \\sim Cl7 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O5) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C33) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4B) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C35B) \\sim Ueq, Uanis(C36B)
\\sim Ueq, Uanis(O5B) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(C37B) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 Cl1, Cl2, C41, C42, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Cl6, Cl7, C48, C49, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22, C23, C24, C25, C26, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7B, F8B, F9B, F10B, F11B, F12B, O4B, O5B, C33B, C34B, C35B, C36B, C37B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, F10, F11, F12, O4, O5, C33, C34, C35, C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, C28, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1B, F2B, F3B, C28B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Cu2(0.5) Cl1(0.5) Cl2(0.5) Cl6(0.5) Cl7(0.5) Cl3(0.2) Cl4(0.2)
 Cl5(0.2) F1B(0.5) F2B(0.5) F3B(0.5) F4B(0.5) F5B(0.5) F6B(0.5) F7B(0.5)
 F8B(0.5) F9B(0.5) F10B(0.5) F11B(0.5) F12B(0.5) F1(0.5) F2(0.5) F3(0.5)
 F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5)
 O7(0.25) O4B(0.5) O5B(0.5) O4(0.5) O5(0.5) C45(0.5) H45(0.5) C46(0.5) H46(0.5)
 C41(0.5) C42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) C28B(0.5) C29B(0.5)
 C30B(0.5) H30B(0.5) C31B(0.5) C32B(0.5) C33B(0.5) C34B(0.5) C35B(0.5)
 H35B(0.5) C36B(0.5) C37B(0.5) C48(0.5) C49(0.5) C50(0.5) H50(0.5) C51(0.5)
 H51(0.5) C52(0.5) H52(0.5) C53(0.5) H53(0.5) C28(0.5) C29(0.5) C30(0.5)
 H30(0.5) C31(0.5) C32(0.5) C33(0.5) C34(0.5) C35(0.5) H35(0.5) C36(0.5)
 C37(0.5) C47(0.2) H47(0.2)
7.a Ternary CH refined with riding coordinates:
 C47(H47)
7.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C45(H45), C46(H46), C43(H43), C44(H44), C30B(H30B), C35B(H35B), C50(H50),
 C51(H51), C52(H52), C53(H53), C30(H30), C35(H35)
7.d Fitted hexagon refined as free rotating group:
 C22(C23,C24,C25,C26,C27), C45(C46,C41,C42,C43,C44)
;
_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 0.500000 0.500000 0.0718(3) Uani 1 2 d S . P . .
Cu2 Cu -0.0005(10) 0.5136(4) 0.9964(4) 0.0673(11) Uani 0.5 1 d . . P A 1
Cl1 Cl 0.1375(6) -0.0717(3) 0.1522(4) 0.174(2) Uani 0.5 1 d . . P . .
Cl2 Cl 0.4459(8) -0.0612(4) 0.0755(2) 0.1614(19) Uani 0.5 1 d . . P . .
Cl6 Cl -0.2145(7) 0.5145(5) 0.7353(4) 0.181(2) Uani 0.5 1 d D U P B 1
Cl7 Cl -0.4410(8) 0.3176(4) 0.6685(3) 0.167(2) Uani 0.5 1 d D U P B 1
Cl3 Cl -0.296(2) 0.5133(13) 0.8047(10) 0.171(6) Uiso 0.2 1 d . . P C 2
Cl4 Cl -0.5732(16) 0.5260(10) 0.8732(8) 0.142(4) Uiso 0.2 1 d . . P C 2
Cl5 Cl -0.548(2) 0.3465(12) 0.7591(10) 0.160(5) Uiso 0.2 1 d . . P C 2
F1B F 0.7085(10) 0.2436(5) 0.4255(6) 0.126(3) Uani 0.5 1 d . . P D 1
F2B F 0.758(2) 0.2468(13) 0.5293(10) 0.201(8) Uani 0.5 1 d . . P D 1
F3B F 0.9339(16) 0.3000(7) 0.4855(7) 0.164(4) Uani 0.5 1 d . . P D 1
F4B F 1.1082(15) 0.6139(10) 0.5793(11) 0.171(5) Uani 0.5 1 d . . P D 1
F5B F 0.974(4) 0.6933(18) 0.6506(14) 0.205(15) Uani 0.5 1 d . . P D 1
F6B F 0.9740(11) 0.6946(8) 0.5553(8) 0.148(4) Uani 0.5 1 d . . P D 1
F7B F 0.198(3) 0.6682(18) 0.8509(16) 0.225(12) Uani 0.5 1 d . . P A 1
F8B F 0.281(3) 0.758(2) 0.935(2) 0.291(14) Uani 0.5 1 d . . P A 1
F9B F 0.106(3) 0.7955(16) 0.8909(15) 0.239(12) Uani 0.5 1 d . . P A 1
F10B F -0.211(2) 0.7686(13) 1.1281(9) 0.172(5) Uani 0.5 1 d D . P A 1
F11B F -0.251(3) 0.8224(13) 1.0451(10) 0.208(7) Uani 0.5 1 d D . P A 1
F12B F -0.3983(17) 0.7054(14) 1.0462(10) 0.163(6) Uani 0.5 1 d D . P A 1
F1 F 0.6761(18) 0.2259(8) 0.4921(12) 0.189(6) Uani 0.5 1 d D . P D 2
F2 F 0.5268(11) 0.2379(7) 0.5519(9) 0.186(5) Uani 0.5 1 d . . P D 2
F3 F 0.7529(18) 0.2783(10) 0.6027(12) 0.237(8) Uani 0.5 1 d . . P D 2
F4 F 1.0567(15) 0.6076(15) 0.6267(12) 0.179(7) Uani 0.5 1 d . . P D 2
F5 F 0.955(2) 0.5979(14) 0.7082(11) 0.260(10) Uani 0.5 1 d . . P D 2
F6 F 0.904(5) 0.699(2) 0.6756(19) 0.31(2) Uani 0.5 1 d . . P D 2
F7 F 0.3089(16) 0.7158(14) 0.9437(11) 0.161(5) Uani 0.5 1 d . . P E 2
F8 F 0.159(2) 0.7997(8) 0.9311(8) 0.150(5) Uani 0.5 1 d . . P E 2
F9 F 0.134(3) 0.6688(15) 0.8432(8) 0.159(7) Uani 0.5 1 d . . P E 2
F10 F -0.262(4) 0.727(3) 1.1218(18) 0.37(2) Uani 0.5 1 d . . P E 2
F11 F -0.308(5) 0.769(2) 1.031(3) 0.35(2) Uani 0.5 1 d . . P E 2
F12 F -0.4252(19) 0.6433(16) 1.0452(14) 0.195(8) Uani 0.5 1 d . . P E 2
O1 O -0.0755(4) -0.01579(19) 0.36025(13) 0.0735(8) Uani 1 1 d . . . . .
O2 O 0.5787(6) 0.3851(2) 0.5052(2) 0.0922(11) Uani 1 1 d D . . . .
O3 O 0.7162(5) 0.5900(3) 0.5638(2) 0.0910(10) Uani 1 1 d . . . . .
O7 O 0.000000 1.000000 1.000000 0.267(14) Uiso 0.5 2 d S . P . .
O4B O 0.078(3) 0.5982(14) 0.9396(16) 0.088(5) Uani 0.5 1 d . U P A 1
O5B O -0.188(2) 0.5971(13) 1.0146(11) 0.089(4) Uani 0.5 1 d D U P A 1
O4 O 0.081(3) 0.5702(13) 0.9411(16) 0.075(3) Uani 0.5 1 d . U P E 2
O5 O -0.183(2) 0.5675(12) 1.0230(10) 0.091(4) Uani 0.5 1 d . U P E 2
N1 N 0.4069(5) 0.5119(2) 0.59008(19) 0.0710(9) Uani 1 1 d . . . . .
N2 N 0.0678(4) 0.3609(2) 0.71853(15) 0.0610(7) Uani 1 1 d . . . . .
N3 N -0.1119(4) 0.3997(3) 0.91062(18) 0.0870(13) Uani 1 1 d . . . . .
C1 C 0.3163(5) 0.4350(3) 0.5963(2) 0.0663(9) Uani 1 1 d . . . . .
H1 H 0.301309 0.376252 0.557524 0.080 Uiso 1 1 calc R U . . .
C2 C 0.2438(5) 0.4369(3) 0.6562(2) 0.0663(10) Uani 1 1 d . . . . .
C3 C 0.1432(5) 0.3495(2) 0.66072(18) 0.0592(8) Uani 1 1 d . . . . .
C4 C 0.1292(4) 0.2605(2) 0.60744(18) 0.0580(8) Uani 1 1 d . . . . .
H4 H 0.181866 0.254757 0.566384 0.070 Uiso 1 1 calc R U . . .
C5 C 0.0385(4) 0.1805(2) 0.61433(17) 0.0538(7) Uani 1 1 d . . . . .
C6 C 0.0191(4) 0.0869(2) 0.55621(17) 0.0530(7) Uani 1 1 d . . . . .
C7 C -0.0184(4) 0.0812(2) 0.48667(18) 0.0571(8) Uani 1 1 d . . . . .
H7 H -0.031717 0.136959 0.477476 0.068 Uiso 1 1 calc R U . . .
C8 C -0.0367(4) -0.0051(2) 0.42997(17) 0.0565(8) Uani 1 1 d . . . . .
C9 C -0.0388(4) 0.1924(3) 0.67506(17) 0.0559(8) Uani 1 1 d . . . . .
H9 H -0.101395 0.139389 0.682191 0.067 Uiso 1 1 calc R U . . .
C10 C -0.0215(4) 0.2840(2) 0.72481(17) 0.0560(8) Uani 1 1 d . . . . .
C11 C -0.1039(4) 0.3026(3) 0.78956(19) 0.0626(9) Uani 1 1 d . . . . .
C12 C -0.0437(4) 0.3792(3) 0.8502(2) 0.0718(11) Uani 1 1 d . . . . .
H12 H 0.049924 0.419319 0.849312 0.086 Uiso 1 1 calc R U . . .
C13 C -0.2435(5) 0.2459(3) 0.7908(2) 0.0753(12) Uani 1 1 d . . . . .
H13 H -0.287824 0.191745 0.750314 0.090 Uiso 1 1 calc R U . . .
C14 C -0.3166(5) 0.2698(4) 0.8523(2) 0.0941(17) Uani 1 1 d . . . . .
H14 H -0.413761 0.233946 0.853868 0.113 Uiso 1 1 calc R U . . .
C15 C -0.2458(5) 0.3465(5) 0.9112(2) 0.102(2) Uani 1 1 d . . . . .
H15 H -0.294869 0.361785 0.953577 0.122 Uiso 1 1 calc R U . . .
C16 C 0.2662(7) 0.5231(3) 0.7128(2) 0.0885(15) Uani 1 1 d . . . . .
H16 H 0.218805 0.527479 0.755132 0.106 Uiso 1 1 calc R U . . .
C17 C 0.3595(8) 0.6026(3) 0.7060(3) 0.0999(18) Uani 1 1 d . . . . .
H17 H 0.374817 0.662540 0.743557 0.120 Uiso 1 1 calc R U . . .
C18 C 0.4294(7) 0.5946(3) 0.6454(3) 0.0854(13) Uani 1 1 d . . . . .
H18 H 0.495693 0.649158 0.642170 0.102 Uiso 1 1 calc R U . . .
C19 C -0.1131(7) 0.0634(3) 0.3454(2) 0.0816(12) Uani 1 1 d . . . . .
H19A H -0.020243 0.112397 0.350256 0.098 Uiso 1 1 calc R U . . .
H19B H -0.182745 0.092590 0.379130 0.098 Uiso 1 1 calc R U . . .
C20 C -0.1894(10) 0.0254(5) 0.2694(3) 0.111(2) Uani 1 1 d . . . . .
H20A H -0.216071 0.079219 0.257351 0.134 Uiso 1 1 calc R U . . .
H20B H -0.115938 -0.000667 0.236621 0.134 Uiso 1 1 calc R U . . .
C21 C -0.3287(12) -0.0500(7) 0.2568(5) 0.153(3) Uani 1 1 d . . . . .
H21A H -0.301018 -0.106615 0.264003 0.183 Uiso 1 1 calc R U . . .
H21B H -0.373209 -0.069379 0.206666 0.183 Uiso 1 1 calc R U . . .
C22 C -0.4500(8) -0.0162(7) 0.3075(4) 0.177(4) Uani 1 1 d G . . . .
C23 C -0.5250(11) 0.0541(8) 0.3027(6) 0.240(7) Uani 1 1 d G . . . .
H23 H -0.507171 0.080402 0.265989 0.288 Uiso 1 1 calc R U . . .
C24 C -0.6259(10) 0.0859(8) 0.3516(8) 0.309(10) Uani 1 1 d G . . . .
H24 H -0.677189 0.133915 0.348364 0.371 Uiso 1 1 calc R U . . .
C25 C -0.6520(9) 0.0474(10) 0.4054(6) 0.308(11) Uani 1 1 d G . . . .
H25 H -0.720993 0.069104 0.438801 0.370 Uiso 1 1 calc R U . . .
C26 C -0.5770(12) -0.0229(9) 0.4101(5) 0.273(8) Uani 1 1 d G . . . .
H26 H -0.594779 -0.049219 0.446864 0.328 Uiso 1 1 calc R U . . .
C27 C -0.4760(11) -0.0547(6) 0.3612(6) 0.193(5) Uani 1 1 d G . . . .
H27 H -0.424761 -0.102732 0.364490 0.232 Uiso 1 1 calc R U . . .
C45 C 0.2602(16) 0.2017(7) 0.1722(9) 0.175(8) Uani 0.5 1 d G . P . .
H45 H 0.223631 0.258658 0.192409 0.210 Uiso 0.5 1 calc R U P . .
C46 C 0.1822(13) 0.1162(9) 0.1766(9) 0.183(10) Uani 0.5 1 d G . P . .
H46 H 0.092293 0.114774 0.199925 0.220 Uiso 0.5 1 calc R U P . .
C41 C 0.2358(12) 0.0329(7) 0.1470(7) 0.140(5) Uani 0.5 1 d G . P . .
C42 C 0.3673(13) 0.0351(7) 0.1129(6) 0.126(4) Uani 0.5 1 d G . P . .
C43 C 0.4453(11) 0.1206(8) 0.1084(6) 0.130(5) Uani 0.5 1 d G . P . .
H43 H 0.535243 0.122030 0.085136 0.156 Uiso 0.5 1 calc R U P . .
C44 C 0.3918(14) 0.2039(7) 0.1381(7) 0.142(5) Uani 0.5 1 d G . P . .
H44 H 0.445109 0.262286 0.135013 0.170 Uiso 0.5 1 calc R U P . .
C28B C 0.751(3) 0.2871(12) 0.4859(11) 0.139(4) Uani 0.5 1 d . . P D 1
C29B C 0.7308(19) 0.3926(9) 0.5143(7) 0.092(3) Uani 0.5 1 d . . P D 1
C30B C 0.848(2) 0.4697(9) 0.5391(8) 0.107(4) Uani 0.5 1 d . . P D 1
H30B H 0.948333 0.458937 0.541087 0.129 Uiso 0.5 1 calc R U P D 1
C31B C 0.8284(19) 0.5642(9) 0.5619(7) 0.088(3) Uani 0.5 1 d . . P D 1
C32B C 0.9771(19) 0.6425(10) 0.5888(10) 0.114(5) Uani 0.5 1 d . . P D 1
C33B C 0.146(3) 0.723(2) 0.895(2) 0.155(9) Uani 0.5 1 d . U P A 1
C34B C 0.043(3) 0.6711(17) 0.9383(16) 0.103(7) Uani 0.5 1 d . U P A 1
C35B C -0.056(4) 0.722(2) 0.976(2) 0.114(7) Uani 0.5 1 d . U P A 1
H35B H -0.055917 0.785475 0.976942 0.137 Uiso 0.5 1 calc R U P A 1
C36B C -0.1605(17) 0.6779(11) 1.0136(10) 0.089(4) Uani 0.5 1 d D U P A 1
C37B C -0.259(3) 0.746(2) 1.0585(16) 0.140(5) Uani 0.5 1 d D U P A 1
C48 C -0.4630(12) 0.3960(8) 0.7515(5) 0.121(4) Uani 0.5 1 d D U P B 1
C49 C -0.3637(13) 0.4813(9) 0.7781(6) 0.124(4) Uani 0.5 1 d D U P B 1
C50 C -0.3745(17) 0.5478(11) 0.8443(7) 0.156(6) Uani 0.5 1 d D U P B 1
H50 H -0.303173 0.606811 0.862289 0.187 Uiso 0.5 1 calc R U P B 1
C51 C -0.4885(18) 0.5273(13) 0.8830(8) 0.161(6) Uani 0.5 1 d D U P B 1
H51 H -0.498954 0.572602 0.927791 0.193 Uiso 0.5 1 calc R U P B 1
C52 C -0.5878(17) 0.4409(13) 0.8570(8) 0.156(6) Uani 0.5 1 d D U P B 1
H52 H -0.667070 0.426290 0.884060 0.187 Uiso 0.5 1 calc R U P B 1
C53 C -0.5744(16) 0.3744(12) 0.7917(7) 0.141(5) Uani 0.5 1 d D U P B 1
H53 H -0.642307 0.314014 0.774809 0.169 Uiso 0.5 1 calc R U P B 1
C28 C 0.6606(18) 0.2798(12) 0.5554(12) 0.157(6) Uani 0.5 1 d D . P D 2
C29 C 0.6693(12) 0.3797(8) 0.5438(8) 0.089(3) Uani 0.5 1 d D . P D 2
C30 C 0.7790(15) 0.4569(10) 0.5922(14) 0.138(7) Uani 0.5 1 d . . P D 2
H30 H 0.844049 0.445286 0.625516 0.165 Uiso 0.5 1 calc R U P D 2
C31 C 0.7918(13) 0.5503(9) 0.5912(9) 0.092(4) Uani 0.5 1 d . . P D 2
C32 C 0.927(2) 0.6231(16) 0.6527(13) 0.134(5) Uani 0.5 1 d . . P D 2
C33 C 0.165(3) 0.7064(13) 0.9171(10) 0.106(4) Uani 0.5 1 d . U P E 2
C34 C 0.060(3) 0.6523(14) 0.9511(9) 0.081(4) Uani 0.5 1 d . U P E 2
C35 C -0.057(4) 0.6936(18) 0.9872(18) 0.105(5) Uani 0.5 1 d . U P E 2
H35 H -0.056364 0.758670 0.994304 0.126 Uiso 0.5 1 calc R U P E 2
C36 C -0.181(4) 0.6382(19) 1.014(2) 0.127(9) Uani 0.5 1 d . U P E 2
C37 C -0.299(4) 0.703(2) 1.049(2) 0.183(9) Uani 0.5 1 d . U P E 2
C47 C -0.454(4) 0.461(3) 0.828(2) 0.104(8) Uiso 0.2 1 d . . P C 2
H47 H -0.412644 0.438992 0.865142 0.124 Uiso 0.2 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 2.031(4) 2_666 ?
Cu1 O2 2.031(4) . ?
Cu1 O3 2.228(4) 2_666 ?
Cu1 O3 2.228(4) . ?
Cu1 N1 1.982(4) 2_666 ?
Cu1 N1 1.982(4) . ?
Cu2 Cu2 0.480(9) 2_567 ?
Cu2 O4B 2.03(2) . ?
Cu2 O5B 2.265(17) . ?
Cu2 N3 1.987(9) 2_567 ?
Cu2 N3 2.048(9) . ?
Cl1 C41 1.707(9) . ?
Cl2 C42 1.701(10) . ?
Cl6 C49 1.707(11) . ?
Cl7 C48 1.734(10) . ?
Cl3 C47 1.66(4) . ?
Cl4 C47 1.67(4) . ?
Cl5 C47 1.85(4) . ?
F1B C28B 1.18(2) . ?
F2B C28B 1.22(2) . ?
F3B F6B 1.197(17) 2_766 ?
F3B C28B 1.62(3) . ?
F4B C32B 1.33(2) . ?
F5B C32B 1.22(3) . ?
F6B C32B 1.196(19) . ?
F7B C33B 1.17(4) . ?
F8B C33B 1.35(4) . ?
F9B C33B 1.24(3) . ?
F10B C37B 1.35(4) . ?
F11B C37B 1.26(3) . ?
F12B C37B 1.27(3) . ?
F1 C28 1.286(18) . ?
F2 C28 1.243(18) . ?
F3 C28 1.24(2) . ?
F4 C32 1.33(3) . ?
F5 C32 1.32(3) . ?
F6 C32 1.14(4) . ?
F7 C33 1.35(2) . ?
F8 C33 1.36(2) . ?
F9 C33 1.39(2) . ?
F10 C37 1.39(5) . ?
F11 C37 1.19(5) . ?
F12 C37 1.30(4) . ?
O1 C8 1.370(4) . ?
O1 C19 1.423(5) . ?
O2 C29B 1.354(16) . ?
O2 C29 1.134(12) . ?
O3 C31B 1.146(15) . ?
O3 C31 1.211(16) . ?
O4B C34B 1.21(2) . ?
O5B C36B 1.214(15) . ?
O4 C34 1.246(19) . ?
O5 C36 1.14(3) . ?
N1 C1 1.341(5) . ?
N1 C18 1.344(5) . ?
N2 C3 1.340(5) . ?
N2 C10 1.336(5) . ?
N3 C12 1.344(5) . ?
N3 C15 1.325(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(6) . ?
C2 C3 1.495(5) . ?
C2 C16 1.390(5) . ?
C3 C4 1.395(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 C6 1.481(4) . ?
C5 C9 1.398(4) . ?
C6 C7 1.387(5) . ?
C6 C8 1.393(5) 2_556 ?
C7 H7 0.9500 . ?
C7 C8 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 C11 1.487(5) . ?
C11 C12 1.377(5) . ?
C11 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.387(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(7) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.486(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.558(13) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C45 C44 1.3900 . ?
C46 H46 0.9500 . ?
C46 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C28B C29B 1.561(18) . ?
C29B C30B 1.36(2) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.400(17) . ?
C31B C32B 1.56(2) . ?
C33B C34B 1.58(3) . ?
C34B C35B 1.38(3) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.44(2) . ?
C36B C37B 1.565(17) . ?
C48 C49 1.357(11) . ?
C48 C53 1.368(11) . ?
C49 C50 1.392(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.361(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.368(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(11) . ?
C53 H53 0.9500 . ?
C28 C29 1.597(18) . ?
C29 C30 1.43(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.41(2) . ?
C31 C32 1.64(2) . ?
C33 C34 1.47(3) . ?
C34 C35 1.42(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.50(4) . ?
C36 C37 1.60(4) . ?
C47 H47 1.0000 . ?

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
O2 Cu1 O2 180.0 2_666 . ?
O2 Cu1 O3 92.86(17) . 2_666 ?
O2 Cu1 O3 87.14(17) 2_666 2_666 ?
O2 Cu1 O3 92.86(17) 2_666 . ?
O2 Cu1 O3 87.14(17) . . ?
O3 Cu1 O3 180.0 . 2_666 ?
N1 Cu1 O2 89.65(15) . 2_666 ?
N1 Cu1 O2 90.35(15) . . ?
N1 Cu1 O2 90.35(15) 2_666 2_666 ?
N1 Cu1 O2 89.65(15) 2_666 . ?
N1 Cu1 O3 90.84(15) . 2_666 ?
N1 Cu1 O3 90.84(15) 2_666 . ?
N1 Cu1 O3 89.16(15) 2_666 2_666 ?
N1 Cu1 O3 89.16(15) . . ?
N1 Cu1 N1 180.00(10) . 2_666 ?
Cu2 Cu2 O4B 151(2) 2_567 . ?
Cu2 Cu2 O5B 124(2) 2_567 . ?
Cu2 Cu2 N3 90(2) 2_567 2_567 ?
Cu2 Cu2 N3 76(2) 2_567 . ?
O4B Cu2 O5B 83.9(8) . . ?
O4B Cu2 N3 96.2(9) . . ?
N3 Cu2 O4B 95.8(9) 2_567 . ?
N3 Cu2 O5B 90.3(7) 2_567 . ?
N3 Cu2 O5B 97.3(7) . . ?
N3 Cu2 N3 166.4(3) 2_567 . ?
F6B F3B C28B 137.9(14) 2_766 . ?
C32B F6B F3B 120.1(14) . 2_766 ?
C8 O1 C19 118.2(3) . . ?
C29B O2 Cu1 118.4(6) . . ?
C29 O2 Cu1 130.6(7) . . ?
C31B O3 Cu1 123.4(8) . . ?
C31 O3 Cu1 115.9(6) . . ?
C34B O4B Cu2 129.5(17) . . ?
C36B O5B Cu2 118.4(12) . . ?
C1 N1 Cu1 119.2(3) . . ?
C1 N1 C18 118.2(4) . . ?
C18 N1 Cu1 122.6(3) . . ?
C10 N2 C3 118.3(3) . . ?
Cu2 N3 Cu2 13.6(3) 2_567 . ?
C12 N3 Cu2 117.0(4) . . ?
C12 N3 Cu2 121.5(4) . 2_567 ?
C15 N3 Cu2 118.2(4) . 2_567 ?
C15 N3 Cu2 124.2(3) . . ?
C15 N3 C12 118.8(3) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 C16 118.1(4) . . ?
C16 C2 C3 120.5(4) . . ?
N2 C3 C2 116.7(3) . . ?
N2 C3 C4 121.8(3) . . ?
C4 C3 C2 121.6(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C9 118.1(3) . . ?
C9 C5 C6 122.1(3) . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 C8 119.7(3) . 2_556 ?
C8 C6 C5 121.5(3) 2_556 . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
O1 C8 C6 116.8(3) . 2_556 ?
O1 C8 C7 123.8(3) . . ?
C6 C8 C7 119.3(3) 2_556 . ?
C5 C9 H9 120.9 . . ?
C10 C9 C5 118.2(3) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 123.5(3) . . ?
N2 C10 C11 115.2(3) . . ?
C9 C10 C11 121.2(3) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 C13 118.1(3) . . ?
C13 C11 C10 122.1(3) . . ?
N3 C12 C11 122.8(4) . . ?
N3 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C11 C13 H13 120.6 . . ?
C14 C13 C11 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.4(4) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C2 C16 H16 120.8 . . ?
C17 C16 C2 118.5(4) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
N1 C18 C17 121.9(4) . . ?
N1 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
O1 C19 H19A 110.3 . . ?
O1 C19 H19B 110.3 . . ?
O1 C19 C20 106.9(4) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.3 . . ?
C20 C19 H19B 110.3 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.1(6) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 C22 112.5(7) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C23 C22 C21 122.0(9) . . ?
C23 C22 C27 120.0 . . ?
C27 C22 C21 117.9(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C41 C46 H46 120.0 . . ?
C46 C41 Cl1 119.4(7) . . ?
C42 C41 Cl1 120.6(7) . . ?
C42 C41 C46 120.0 . . ?
C41 C42 Cl2 124.7(7) . . ?
C41 C42 C43 120.0 . . ?
C43 C42 Cl2 115.3(7) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
F1B C28B F2B 121.1(19) . . ?
F1B C28B F3B 101.8(17) . . ?
F1B C28B C29B 116.3(13) . . ?
F2B C28B F3B 88.8(15) . . ?
F2B C28B C29B 117.4(18) . . ?
C29B C28B F3B 102.3(14) . . ?
O2 C29B C28B 104.1(13) . . ?
O2 C29B C30B 131.9(10) . . ?
C30B C29B C28B 124.0(15) . . ?
C29B C30B H30B 118.3 . . ?
C29B C30B C31B 123.5(15) . . ?
C31B C30B H30B 118.3 . . ?
O3 C31B C30B 127.5(15) . . ?
O3 C31B C32B 116.9(11) . . ?
C30B C31B C32B 115.6(13) . . ?
F4B C32B C31B 117.3(12) . . ?
F5B C32B F4B 112(2) . . ?
F5B C32B C31B 110.7(19) . . ?
F6B C32B F4B 106.0(19) . . ?
F6B C32B F5B 104.2(18) . . ?
F6B C32B C31B 105.9(12) . . ?
F7B C33B F8B 91(3) . . ?
F7B C33B F9B 128(3) . . ?
F7B C33B C34B 110(3) . . ?
F8B C33B C34B 104(3) . . ?
F9B C33B F8B 104(3) . . ?
F9B C33B C34B 114(2) . . ?
O4B C34B C33B 114(2) . . ?
O4B C34B C35B 131(2) . . ?
C35B C34B C33B 114(2) . . ?
C34B C35B H35B 121.0 . . ?
C34B C35B C36B 118.1(18) . . ?
C36B C35B H35B 121.0 . . ?
O5B C36B C35B 131.4(15) . . ?
O5B C36B C37B 115.6(17) . . ?
C35B C36B C37B 112.9(16) . . ?
F10B C37B C36B 108(2) . . ?
F11B C37B F10B 109(2) . . ?
F11B C37B F12B 106(3) . . ?
F11B C37B C36B 114.3(18) . . ?
F12B C37B F10B 110(2) . . ?
F12B C37B C36B 110(2) . . ?
C49 C48 Cl7 118.4(8) . . ?
C49 C48 C53 119.0(10) . . ?
C53 C48 Cl7 122.7(10) . . ?
C48 C49 Cl6 123.6(9) . . ?
C48 C49 C50 121.5(10) . . ?
C50 C49 Cl6 114.9(10) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.3(12) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(12) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.9(12) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 119.9(12) . . ?
C48 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
F1 C28 C29 100.9(14) . . ?
F2 C28 F1 92.5(17) . . ?
F2 C28 F3 117.6(18) . . ?
F2 C28 C29 111.3(11) . . ?
F3 C28 F1 114.0(19) . . ?
F3 C28 C29 116.7(14) . . ?
O2 C29 C28 118.1(11) . . ?
O2 C29 C30 126.5(12) . . ?
C30 C29 C28 114.6(13) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(16) . . ?
C31 C30 H30 119.7 . . ?
O3 C31 C30 135.5(12) . . ?
O3 C31 C32 114.2(12) . . ?
C30 C31 C32 109.4(15) . . ?
F4 C32 C31 105.8(19) . . ?
F5 C32 F4 94.0(19) . . ?
F5 C32 C31 116.4(17) . . ?
F6 C32 F4 122(3) . . ?
F6 C32 F5 106(3) . . ?
F6 C32 C31 112(2) . . ?
F7 C33 F8 100.3(16) . . ?
F7 C33 F9 116(2) . . ?
F7 C33 C34 109.6(16) . . ?
F8 C33 F9 102.0(17) . . ?
F8 C33 C34 117.3(18) . . ?
F9 C33 C34 111.1(17) . . ?
O4 C34 C33 113.8(17) . . ?
O4 C34 C35 126.6(19) . . ?
C35 C34 C33 119.4(18) . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.6(18) . . ?
C36 C35 H35 118.7 . . ?
O5 C36 C35 127(3) . . ?
O5 C36 C37 120(3) . . ?
C35 C36 C37 111(2) . . ?
F10 C37 C36 103(3) . . ?
F11 C37 F10 114(4) . . ?
F11 C37 F12 117(4) . . ?
F11 C37 C36 118(3) . . ?
F12 C37 F10 96(3) . . ?
F12 C37 C36 106(2) . . ?
Cl3 C47 Cl4 121(2) . . ?
Cl3 C47 Cl5 113(2) . . ?
Cl3 C47 H47 101.2 . . ?
Cl4 C47 Cl5 115(2) . . ?
Cl4 C47 H47 101.2 . . ?
Cl5 C47 H47 101.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C29B C28B -158.0(9) . . . . ?
Cu1 O2 C29B C30B 20(2) . . . . ?
Cu1 O2 C29 C28 155.2(11) . . . . ?
Cu1 O2 C29 C30 -14(2) . . . . ?
Cu1 O3 C31B C30B -20.6(18) . . . . ?
Cu1 O3 C31B C32B 160.6(10) . . . . ?
Cu1 O3 C31 C30 1(2) . . . . ?
Cu1 O3 C31 C32 -165.9(11) . . . . ?
Cu1 N1 C1 C2 -178.4(4) . . . . ?
Cu1 N1 C18 C17 177.3(5) . . . . ?
Cu2 O4B C34B C33B 172(3) . . . . ?
Cu2 O4B C34B C35B 3(5) . . . . ?
Cu2 O5B C36B C35B 30(4) . . . . ?
Cu2 O5B C36B C37B -153.2(18) . . . . ?
Cu2 N3 C12 C11 177.6(4) . . . . ?
Cu2 N3 C12 C11 163.0(4) 2_567 . . . ?
Cu2 N3 C15 C14 -165.2(6) 2_567 . . . ?
Cu2 N3 C15 C14 -179.5(6) . . . . ?
Cl1 C41 C42 Cl2 -1.5(12) . . . . ?
Cl1 C41 C42 C43 179.3(10) . . . . ?
Cl2 C42 C43 C44 -179.3(10) . . . . ?
Cl6 C49 C50 C51 -179.0(11) . . . . ?
Cl7 C48 C49 Cl6 -2.0(11) . . . . ?
Cl7 C48 C49 C50 180.0(9) . . . . ?
Cl7 C48 C53 C52 -178.7(9) . . . . ?
F1B C28B C29B O2 61(2) . . . . ?
F1B C28B C29B C30B -117(2) . . . . ?
F2B C28B C29B O2 -94(2) . . . . ?
F2B C28B C29B C30B 88(3) . . . . ?
F3B F6B C32B F4B 11(2) 2_766 . . . ?
F3B F6B C32B F5B 129(2) 2_766 . . . ?
F3B F6B C32B C31B -114.6(15) 2_766 . . . ?
F3B C28B C29B O2 171.0(11) . . . . ?
F3B C28B C29B C30B -7(2) . . . . ?
F6B F3B C28B F1B 29(2) 2_766 . . . ?
F6B F3B C28B F2B 150.4(17) 2_766 . . . ?
F6B F3B C28B C29B -91.7(19) 2_766 . . . ?
F7B C33B C34B O4B 26(5) . . . . ?
F7B C33B C34B C35B -162(4) . . . . ?
F8B C33B C34B O4B -70(4) . . . . ?
F8B C33B C34B C35B 101(4) . . . . ?
F9B C33B C34B O4B 177(3) . . . . ?
F9B C33B C34B C35B -12(5) . . . . ?
F1 C28 C29 O2 62.3(18) . . . . ?
F1 C28 C29 C30 -126.8(17) . . . . ?
F2 C28 C29 O2 -35(2) . . . . ?
F2 C28 C29 C30 136.1(19) . . . . ?
F3 C28 C29 O2 -173.6(19) . . . . ?
F3 C28 C29 C30 -3(3) . . . . ?
F7 C33 C34 O4 -60(2) . . . . ?
F7 C33 C34 C35 123(2) . . . . ?
F8 C33 C34 O4 -174(2) . . . . ?
F8 C33 C34 C35 10(3) . . . . ?
F9 C33 C34 O4 69(3) . . . . ?
F9 C33 C34 C35 -107(3) . . . . ?
O1 C19 C20 C21 59.0(8) . . . . ?
O2 C29B C30B C31B 0(3) . . . . ?
O2 C29 C30 C31 -6(3) . . . . ?
O3 C31B C32B F4B -172.6(16) . . . . ?
O3 C31B C32B F5B 58(2) . . . . ?
O3 C31B C32B F6B -54.5(18) . . . . ?
O3 C31 C32 F4 -113.6(18) . . . . ?
O3 C31 C32 F5 144(2) . . . . ?
O3 C31 C32 F6 21(4) . . . . ?
O4B C34B C35B C36B -14(6) . . . . ?
O5B C36B C37B F10B 73(3) . . . . ?
O5B C36B C37B F11B -166(2) . . . . ?
O5B C36B C37B F12B -47(3) . . . . ?
O4 C34 C35 C36 -4(5) . . . . ?
O5 C36 C37 F10 63(5) . . . . ?
O5 C36 C37 F11 -170(5) . . . . ?
O5 C36 C37 F12 -37(5) . . . . ?
N1 C1 C2 C3 179.7(4) . . . . ?
N1 C1 C2 C16 0.0(7) . . . . ?
N2 C3 C4 C5 -1.7(6) . . . . ?
N2 C10 C11 C12 -27.0(6) . . . . ?
N2 C10 C11 C13 151.5(4) . . . . ?
C1 N1 C18 C17 -1.9(8) . . . . ?
C1 C2 C3 N2 -174.3(4) . . . . ?
C1 C2 C3 C4 5.9(6) . . . . ?
C1 C2 C16 C17 0.3(8) . . . . ?
C2 C3 C4 C5 178.1(4) . . . . ?
C2 C16 C17 C18 -1.3(10) . . . . ?
C3 N2 C10 C9 1.0(6) . . . . ?
C3 N2 C10 C11 -178.8(4) . . . . ?
C3 C2 C16 C17 -179.5(5) . . . . ?
C3 C4 C5 C6 177.5(4) . . . . ?
C3 C4 C5 C9 1.0(6) . . . . ?
C4 C5 C6 C7 -49.1(5) . . . . ?
C4 C5 C6 C8 131.2(4) . . . 2_556 ?
C4 C5 C9 C10 0.6(5) . . . . ?
C5 C6 C7 C8 179.5(3) . . . . ?
C5 C9 C10 N2 -1.7(6) . . . . ?
C5 C9 C10 C11 178.1(3) . . . . ?
C6 C5 C9 C10 -175.8(3) . . . . ?
C6 C7 C8 O1 179.1(4) . . . . ?
C6 C7 C8 C6 0.9(6) . . . 2_556 ?
C8 O1 C19 C20 -165.6(5) . . . . ?
C8 C6 C7 C8 -0.9(6) 2_556 . . . ?
C9 C5 C6 C7 127.3(4) . . . . ?
C9 C5 C6 C8 -52.4(5) . . . 2_556 ?
C9 C10 C11 C12 153.2(4) . . . . ?
C9 C10 C11 C13 -28.4(6) . . . . ?
C10 N2 C3 C2 -179.1(4) . . . . ?
C10 N2 C3 C4 0.7(6) . . . . ?
C10 C11 C12 N3 -179.6(4) . . . . ?
C10 C11 C13 C14 -177.4(5) . . . . ?
C11 C13 C14 C15 -2.7(9) . . . . ?
C12 N3 C15 C14 1.2(10) . . . . ?
C12 C11 C13 C14 1.0(7) . . . . ?
C13 C11 C12 N3 1.8(7) . . . . ?
C13 C14 C15 N3 1.6(11) . . . . ?
C15 N3 C12 C11 -3.0(8) . . . . ?
C16 C2 C3 N2 5.5(6) . . . . ?
C16 C2 C3 C4 -174.4(5) . . . . ?
C16 C17 C18 N1 2.2(10) . . . . ?
C18 N1 C1 C2 0.8(7) . . . . ?
C19 O1 C8 C6 172.2(4) . . . 2_556 ?
C19 O1 C8 C7 -6.1(6) . . . . ?
C19 C20 C21 C22 57.0(10) . . . . ?
C20 C21 C22 C23 67.4(8) . . . . ?
C20 C21 C22 C27 -109.0(8) . . . . ?
C21 C22 C23 C24 -176.3(6) . . . . ?
C21 C22 C27 C26 176.5(6) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C45 C46 C41 Cl1 -179.3(10) . . . . ?
C45 C46 C41 C42 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C46 C41 C42 Cl2 179.2(11) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C28B C29B C30B C31B 177.4(15) . . . . ?
C29B C30B C31B O3 1(3) . . . . ?
C29B C30B C31B C32B 179.7(15) . . . . ?
C30B C31B C32B F4B 8(2) . . . . ?
C30B C31B C32B F5B -121(2) . . . . ?
C30B C31B C32B F6B 126.5(14) . . . . ?
C33B C34B C35B C36B 176(3) . . . . ?
C34B C35B C36B O5B -7(5) . . . . ?
C34B C35B C36B C37B 176(3) . . . . ?
C35B C36B C37B F10B -109(3) . . . . ?
C35B C36B C37B F11B 12(4) . . . . ?
C35B C36B C37B F12B 131(3) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
C49 C48 C53 C52 2.5(15) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 C48 -2(2) . . . . ?
C53 C48 C49 Cl6 176.8(8) . . . . ?
C53 C48 C49 C50 -1.2(15) . . . . ?
C28 C29 C30 C31 -175.8(17) . . . . ?
C29 C30 C31 O3 12(3) . . . . ?
C29 C30 C31 C32 179.9(18) . . . . ?
C30 C31 C32 F4 76(2) . . . . ?
C30 C31 C32 F5 -27(3) . . . . ?
C30 C31 C32 F6 -149(3) . . . . ?
C33 C34 C35 C36 171(3) . . . . ?
C34 C35 C36 O5 17(6) . . . . ?
C34 C35 C36 C37 -177(3) . . . . ?
C35 C36 C37 F10 -104(4) . . . . ?
C35 C36 C37 F11 23(6) . . . . ?
C35 C36 C37 F12 156(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.519
_oxdiff_exptl_absorpt_empirical_full_min 0.342
####################################################################### 
# 
# 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_bs210531_mag185_3
_database_code_depnum_ccdc_archive 'CCDC 2162898'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler '
;University of Zurich 
Switzerland
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H44 F24 N6 O10 Zn2, 1.8(C H Cl3), (C7 H8)'
_chemical_formula_sum            'C80.80 H53.80 Cl5.40 F24 N6 O10 Zn2'
_chemical_formula_weight         2046.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.31144(10)
_cell_length_b                   14.96748(10)
_cell_length_c                   22.80527(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.1070(6)
_cell_angle_gamma                90
_cell_volume                     4877.85(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46557
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      76.4330
_cell_measurement_theta_min      3.0530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2057
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 1 0.1333
2 -2 -1 0.1333
-7 -6 3 0.1871
8 4 -3 0.1405
-1 -8 -7 0.2492
-4 6 10 0.1799
8 0 -9 0.1003
-8 0 9 0.1369
-8 -2 7 0.1316
8 3 -6 0.1241
7 -2 -10 0.1355
8 -4 -4 0.0873
-9 2 5 0.1363
-9 3 1 0.1576
6 -7 1 0.1244
7 -6 0 0.1311
-7 7 -1 0.1854
0 8 -7 0.2206
-8 4 -5 0.2333
5 -7 7 0.1721
0 -8 7 0.1591
-9 1 -3 0.2028
-6 0 -11 0.2755
8 2 7 0.2672
0 -4 13 0.2233
-8 -3 -6 0.2459
3 6 -11 0.2120
7 3 -9 0.1244
6 7 5 0.2304
5 -1 -13 0.1679
-6 -7 -5 0.2459
-5 -5 10 0.1571

_exptl_crystal_size_max          0.613
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.227
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9976 1.9993 0.9970 0.2899 -0.0548 0.0685
1.9976 -1.9993 -0.9970 -0.2899 0.0548 -0.0685
-7.3434 -5.7570 2.9811 -0.0401 0.0042 0.9992
8.3050 4.0168 -3.3291 -0.1655 0.0229 -0.9859
-0.9915 -8.3922 -7.1795 -0.6324 0.5995 0.4905
-3.5819 6.2120 10.1296 0.7239 -0.6871 0.0628
7.8676 0.2413 -8.5397 -0.4463 0.4247 -0.7877
-7.8315 -0.1053 8.6337 0.4554 -0.4333 0.7778
-8.1500 -1.9593 7.1586 0.3215 -0.3064 0.8960
8.1655 2.7865 -6.3591 -0.2543 0.2427 -0.9362
6.8414 -2.3341 -9.9375 -0.5976 0.5680 -0.5659
8.1324 -3.9933 -4.4666 -0.8291 0.1997 -0.5222
-8.6695 2.4510 4.5462 0.7318 -0.1765 0.6583
-8.7575 3.2498 0.8326 0.8127 0.0632 0.5793
5.9608 -7.3897 0.9045 -0.9937 -0.0781 -0.0800
7.4858 -5.7303 0.1273 -0.9459 -0.0740 -0.3160
-6.7795 6.6005 -0.5161 0.9767 0.0766 0.2005
-0.1330 8.3789 -7.4621 0.7321 0.3982 -0.5527
-7.5706 4.0303 -5.3358 0.8187 0.4439 0.3642
4.9382 -6.6154 7.0161 -0.8784 -0.4769 0.0307
0.1151 -8.3808 7.4596 -0.7312 -0.3977 0.5543
-8.9983 0.7443 -2.7536 0.6235 0.3375 0.7052
-5.8010 0.2306 -11.0425 0.4009 0.8392 0.3676
7.7605 2.3645 6.6308 -0.2929 -0.6118 -0.7347
0.1196 -4.2817 13.2549 -0.3976 -0.8346 0.3813
-7.8933 -2.6455 -6.0115 0.2760 0.5763 0.7692
3.3076 5.5995 -11.1600 0.2931 0.6167 -0.7306
7.0795 2.6621 -9.2926 -0.1916 0.4596 -0.8672
5.7709 6.7906 4.7505 0.2077 -0.5044 -0.8381
4.9396 -0.5535 -12.9148 -0.3235 0.7794 -0.5366
-5.8372 -6.7836 -4.5783 -0.2034 0.4940 0.8453
-4.8754 -5.4393 9.9043 -0.1803 -0.5065 0.8432

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81497
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.550
_diffrn_reflns_theta_min         3.534
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  34.00   1.00    1.00    --  -40.76  37.00  60.00   92
  2  ω    -62.00  30.00   1.00    1.00    --  -40.76  37.00-180.00   92
  3  ω      2.00  33.00   1.00    1.00    --  -40.76  57.00 -90.00   31
  4  ω     22.00  64.00   1.00    1.00    --   40.76 -37.00-120.00   42
  5  ω     92.00 147.00   1.00    2.50    --  113.00  15.00   0.00   55
  6  ω     39.00 107.00   1.00    2.50    --  113.00 -45.00  60.00   68
  7  ω     92.00 141.00   1.00    2.50    --  113.00 -30.00  60.00   49
  8  ω     82.00 140.00   1.00    2.50    --  113.00  30.00-180.00   58
  9  ω    145.00 177.00   1.00    2.50    --  113.00  61.00  60.00   32
 10  ω     87.00 119.00   1.00    2.50    --  113.00 -30.00 -90.00   32
 11  ω    151.00 177.00   1.00    2.50    --  113.00  15.00   0.00   26
 12  ω     83.00 129.00   1.00    2.50    --  113.00  30.00 -60.00   46
 13  ω    134.00 162.00   1.00    2.50    --  113.00  30.00 -60.00   28
 14  ω     37.00 145.00   1.00    2.50    --  113.00 -70.00 -68.99  108
 15  ω    138.00 164.00   1.00    2.50    --  113.00  30.00  30.00   26
 16  ω     83.00 108.00   1.00    2.50    --  113.00  30.00  30.00   25
 17  ω     74.00 119.00   1.00    2.50    --  113.00 -61.00  30.00   45
 18  ω    126.00 152.00   1.00    2.50    --  113.00  61.00-180.00   26
 19  ω    115.00 140.00   1.00    2.50    --  113.00 -45.00  60.00   25
 20  ω     40.00  65.00   1.00    2.50    --  113.00 -30.00-120.00   25
 21  ω    107.00 133.00   1.00    2.50    --  113.00 -30.00-120.00   26
 22  ω     93.00 119.00   1.00    2.50    --  113.00 -67.00 -60.12   26
 23  ω     83.00 141.00   1.00    2.50    --  113.00  61.00  60.00   58
 24  ω     62.00 137.00   1.00    2.50    --  113.00 -45.00 -90.00   75
 25  ω     55.00 113.00   1.00    2.50    --  113.00  15.00  90.00   58
 26  ω    153.00 178.00   1.00    2.50    --  113.00  15.00  90.00   25
 27  ω     86.00 131.00   1.00    2.50    --  113.00  45.00 -30.00   45
 28  ω     52.00 119.00   1.00    2.50    --  113.00 -15.00  30.00   67
 29  ω     14.00 104.00   1.00    1.00    --   40.76  37.00-180.00   90
 30  ω     20.00 110.00   1.00    1.00    --   40.76  37.00  30.00   90
 31  ω      8.00  65.00   1.00    1.00    --   40.76 -19.00-180.00   57
 32  ω     85.00 117.00   1.00    2.50    --  113.00  62.00 -16.64   32
 33  ω    141.00 167.00   1.00    2.50    --  113.00  30.00-150.00   26
 34  ω     83.00 117.00   1.00    2.50    --  113.00  61.00  90.00   34
 35  ω    138.00 177.00   1.00    2.50    --  113.00  45.00 120.00   39
 36  ω     84.00 115.00   1.00    2.50    --  113.00  61.00  30.00   31
 37  ω     32.00  79.00   1.00    2.50    --  113.00 -15.00 -90.00   47
 38  ω    101.00 150.00   1.00    2.50    --  113.00 -15.00 -90.00   49
 39  ω     91.00 140.00   1.00    2.50    --  113.00  61.00-150.00   49
 40  ω    153.00 178.00   1.00    2.50    --  113.00  61.00-150.00   25
 41  ω     84.00 112.00   1.00    2.50    --  113.00  61.00 -90.00   28
 42  ω    153.00 178.00   1.00    2.50    --  113.00  61.00  90.00   25
 43  ω     56.00  82.00   1.00    2.50    --  113.00  15.00-180.00   26
 44  ω    116.00 141.00   1.00    2.50    --  113.00 -45.00 -90.00   25
 45  ω    142.00 169.00   1.00    2.50    --  113.00  15.00-180.00   27
 46  ω    100.00 138.00   1.00    2.50    --  113.00 -30.00  30.00   38
 47  ω     44.00  70.00   1.00    2.50    --  113.00 -30.00-150.00   26
 48  ω    109.00 136.00   1.00    2.50    --  113.00 -30.00-150.00   27
 49  ω     84.00 109.00   1.00    2.50    --  113.00  61.00 -30.00   25
 50  ω     90.00 115.00   1.00    2.50    --  113.00  45.00  30.00   25
 51  ω     82.00 113.00   1.00    2.50    --  113.00  30.00-120.00   31
 52  ω    125.00 151.00   1.00    2.50    --  113.00  30.00-120.00   26
 53  ω     57.00  83.00   1.00    2.50    --  113.00 -45.00 -60.00   26
 54  ω     90.00 116.00   1.00    2.50    --  113.00 -45.00 -60.00   26
 55  ω     39.00  64.00   1.00    2.50    --  113.00 -45.00 -90.00   25
 56  ω    141.00 169.00   1.00    2.50    --  113.00  61.00 -90.00   28
 57  ω     93.00 120.00   1.00    2.50    --  113.00  45.00  60.00   27
 58  ω     95.00 170.00   1.00    2.50    --  113.00  30.00 150.00   75
 59  ω     86.00 112.00   1.00    2.50    --  113.00 -70.00-106.66   26
 60  ω    123.00 149.00   1.00    2.50    --  113.00  70.00 -12.30   26
 61  ω     96.00 122.00   1.00    2.50    --  113.00  61.00   0.00   26
 62  ω    124.00 149.00   1.00    2.50    --  113.00  61.00   0.00   25
 63  ω     50.00  76.00   1.00    2.50    --  113.00 -30.00 120.00   26
 64  ω    109.00 142.00   1.00    2.50    --  113.00 -30.00 120.00   33
 65  ω     89.00 136.00   1.00    2.50    --  113.00  45.00-180.00   47
 66  ω    153.00 178.00   1.00    2.50    --  113.00  45.00 -30.00   25
 67  ω    153.00 178.00   1.00    2.50    --  113.00  30.00  30.00   25
 68  ω     60.00  86.00   1.00    2.50    --  113.00 -61.00-120.00   26
 69  ω    119.00 144.00   1.00    2.50    --  113.00 -30.00-120.00   25
 70  ω    143.00 169.00   1.00    2.50    --  113.00  15.00  90.00   26
 71  ω    140.00 171.00   1.00    2.50    --  113.00 -15.00-120.00   31
 72  ω     82.00 121.00   1.00    2.50    --  113.00  70.00 -12.30   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0616500000
_diffrn_orient_matrix_UB_12      0.0844824000
_diffrn_orient_matrix_UB_13      -0.0021503000
_diffrn_orient_matrix_UB_21      -0.0180943000
_diffrn_orient_matrix_UB_22      -0.0122033000
_diffrn_orient_matrix_UB_23      -0.0667444000
_diffrn_orient_matrix_UB_31      -0.0864782000
_diffrn_orient_matrix_UB_32      -0.0575878000
_diffrn_orient_matrix_UB_33      0.0109405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9342
_reflns_number_total             10223
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10223
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1736P)²+5.4938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48B-C42B
 1.51 with sigma of 0.02
 C41-Cl1
 1.8 with sigma of 0.02
 C41B-Cl6B
 1.8 with sigma of 0.02
 C42B-C43B = C42B-C47B = C44B-C45B
 1.39 with sigma of 0.02
 C43B-C44B = C45B-C46B = C46B-C47B
 1.38 with sigma of 0.02
 C48B-C43B = C48B-C47B
 2.52 with sigma of 0.04
 C42B-C44B
 2.42 with sigma of 0.04
 C43B-C45B
 2.39 with sigma of 0.04
 C42B-C46B
 2.41 with sigma of 0.04
 C44B-C46B = C45B-C47B
 2.4 with sigma of 0.04
 C48B-C47B \\sim C48B-C43B
 with sigma of 0.04
 C42B-C43B \\sim C43B-C44B \\sim C44B-C45B \\sim C45B-C46B \\sim C46B-C47B
\\sim C47B-C42B
 with sigma of 0.02
 C42B-C46B \\sim C42B-C44B \\sim C47B-C45B \\sim C43B-C47B \\sim C44B-C46B
\\sim C43B-C45B
 with sigma of 0.04
3. Restrained planarity
 C42B, C43B, C44B, C45B, C46B, C47B, C48B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C42B \\sim C43B \\sim C44B \\sim C45B \\sim C46B \\sim C47B \\sim C48B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C32, F8, F9, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42B, C43B, C44B, C45B, C46B, C47B, C48B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20B, C21B, C22B, C23B, C24B, C25B, C26B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4B, Cl5B, Cl6B, C41B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7B, C32, F8B, F9B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=FVAR(1)
 Fixed Sof: Cl4B(0.4) Cl5B(0.4) Cl6B(0.4) Cl1(0.5) Cl2(0.5) Cl3(0.5) O1(0.5)
 O1B(0.5) C41B(0.4) H41B(0.4) C7(0.5) H7(0.5) C8(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5) C22(0.5) H22(0.5) C23(0.5)
 H23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C41(0.5)
 H41(0.5) C7B(0.5) H7B(0.5) C8B(0.5) C19B(0.5) H19C(0.5) H19D(0.5) C20B(0.5)
 H20C(0.5) H20D(0.5) C21B(0.5) C22B(0.5) H22B(0.5) C23B(0.5) H23B(0.5)
 C24B(0.5) H24B(0.5) C25B(0.5) H25B(0.5) C26B(0.5) H26B(0.5) C42B(0.5)
 C43B(0.5) H43B(0.5) C44B(0.5) H44B(0.5) C45B(0.5) H45B(0.5) C46B(0.5)
 H46B(0.5) C47B(0.5) H47B(0.5) C48B(0.25) H48A(0.25) H48B(0.25) H48C(0.25)
7.a Ternary CH refined with riding coordinates:
 C41B(H41B), C41(H41)
7.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C19B(H19C,H19D), C20B(H20C,H20D)
7.c Me refined with riding coordinates:
 C48B(H48A,H48B,H48C)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C29(H29), C34(H34), C7(H7), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C7B(H7B), C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B),
 C26B(H26B), C43B(H43B), C44B(H44B), C45B(H45B), C46B(H46B), C47B(H47B)
7.e Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26)
;
_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
Zn1 Zn 0.03837(3) 1.01933(2) 0.36165(2) 0.03315(17) Uani 1 1 d . . . . .
Cl4B Cl 0.1501(10) 1.4087(14) 0.3561(5) 0.318(9) Uani 0.4 1 d . . P . .
Cl5B Cl 0.2491(5) 1.4162(3) 0.2571(3) 0.153(3) Uani 0.4 1 d . . P . .
Cl6B Cl 0.0589(5) 1.3461(6) 0.2464(5) 0.192(4) Uani 0.4 1 d D . P . .
Cl1 Cl 0.7203(12) 0.5827(7) 0.3984(5) 0.335(9) Uani 0.5 1 d D . P A 1
Cl2 Cl 0.7512(6) 0.3972(5) 0.3996(4) 0.188(3) Uani 0.5 1 d . . P A 1
Cl3 Cl 0.8181(6) 0.5023(6) 0.4951(4) 0.204(4) Uani 0.5 1 d . . P A 1
F1 F 0.0065(3) 1.2257(3) 0.51798(13) 0.0954(10) Uani 1 1 d . . . . .
F2 F 0.1186(3) 1.2749(2) 0.46848(17) 0.1007(11) Uani 1 1 d . . . . .
F3 F -0.0128(4) 1.3413(2) 0.4603(2) 0.139(2) Uani 1 1 d . . . . .
F4 F -0.1609(5) 1.2990(3) 0.2751(3) 0.198(4) Uani 1 1 d . . . . .
F5 F -0.1151(7) 1.1954(5) 0.2194(2) 0.220(4) Uani 1 1 d . . . . .
F6 F -0.2250(5) 1.1800(6) 0.2657(5) 0.249(5) Uani 1 1 d . . . . .
F10 F -0.1069(3) 0.8114(3) 0.18877(13) 0.1070(13) Uani 1 1 d . . . . .
F11 F 0.0389(3) 0.7984(3) 0.20589(14) 0.1141(14) Uani 1 1 d . . . . .
F12 F -0.0181(3) 0.9197(3) 0.17375(11) 0.1001(12) Uani 1 1 d . . . . .
F7B F -0.2090(14) 0.7703(12) 0.3952(12) 0.151(9) Uani 0.359(18) 1 d . . P B 3
F8B F -0.2900(8) 0.8662(16) 0.3539(6) 0.103(6) Uani 0.359(18) 1 d . . P B 3
F9B F -0.2372(13) 0.896(2) 0.4336(10) 0.160(11) Uani 0.359(18) 1 d . . P B 3
F7 F -0.2043(6) 0.8580(8) 0.4454(3) 0.101(3) Uani 0.641(18) 1 d . . P B 4
F8 F -0.2577(8) 0.7961(10) 0.3650(5) 0.148(7) Uani 0.641(18) 1 d . . P B 4
F9 F -0.2826(5) 0.9278(9) 0.3823(6) 0.137(5) Uani 0.641(18) 1 d . . P B 4
O2 O 0.02912(18) 1.12043(15) 0.42382(10) 0.0474(5) Uani 1 1 d . . . . .
O3 O -0.06400(18) 1.09543(17) 0.31205(11) 0.0510(6) Uani 1 1 d . . . . .
O4 O -0.07848(16) 0.94596(16) 0.39076(10) 0.0432(5) Uani 1 1 d . . . . .
O5 O 0.03396(15) 0.93041(14) 0.29129(9) 0.0390(4) Uani 1 1 d . . . . .
O1 O 0.4699(5) 0.3165(4) 0.4938(3) 0.0681(16) Uani 0.5 1 d . . P C 1
O1B O 0.6783(5) 0.4601(5) 0.4663(2) 0.075(2) Uani 0.5 1 d . . P D 2
N1 N 0.35443(19) 0.58783(18) 0.18065(11) 0.0411(6) Uani 1 1 d . . . . .
N2 N 0.26596(19) 0.72812(18) 0.35736(11) 0.0397(6) Uani 1 1 d . . . . .
N3 N 0.12467(16) 0.94512(16) 0.42097(10) 0.0327(5) Uani 1 1 d . . . . .
C1 C 0.3645(2) 0.6038(2) 0.23865(12) 0.0389(6) Uani 1 1 d . . . . .
H1 H 0.420554 0.584617 0.259046 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2981(2) 0.6463(2) 0.27032(13) 0.0449(7) Uani 1 1 d . . . . .
C3 C 0.3122(2) 0.6601(2) 0.33474(13) 0.0425(7) Uani 1 1 d . . . . .
C4 C 0.3710(3) 0.6036(2) 0.36840(14) 0.0496(8) Uani 1 1 d . . . . .
H4 H 0.402091 0.555386 0.350591 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3834(3) 0.6188(3) 0.42835(14) 0.0521(9) Uani 1 1 d . . . . .
C6 C 0.4435(3) 0.5582(3) 0.46562(14) 0.0545(10) Uani 1 1 d . . . . .
C9 C 0.3367(3) 0.6904(2) 0.45185(13) 0.0501(8) Uani 1 1 d . . . . .
H9 H 0.345060 0.703655 0.492528 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2778(2) 0.7425(2) 0.41573(12) 0.0394(6) Uani 1 1 d . . . . .
C11 C 0.2260(2) 0.8188(2) 0.43950(12) 0.0361(6) Uani 1 1 d . . . . .
C12 C 0.1725(2) 0.87491(19) 0.40209(12) 0.0332(5) Uani 1 1 d . . . . .
H12 H 0.169843 0.862608 0.361170 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2281(3) 0.8384(2) 0.49945(13) 0.0490(8) Uani 1 1 d . . . . .
H13 H 0.263288 0.801984 0.526673 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1790(3) 0.9108(3) 0.51898(14) 0.0514(9) Uani 1 1 d . . . . .
H14 H 0.180299 0.924690 0.559654 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1278(2) 0.9630(2) 0.47875(13) 0.0412(7) Uani 1 1 d . . . . .
H15 H 0.094056 1.012793 0.492375 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2167(3) 0.6751(4) 0.23988(17) 0.0712(14) Uani 1 1 d . . . . .
H16 H 0.169240 0.705217 0.259673 0.085 Uiso 1 1 calc R U . . .
C17 C 0.2065(3) 0.6587(5) 0.17973(18) 0.0857(18) Uani 1 1 d . . . . .
H17 H 0.151522 0.677690 0.157967 0.103 Uiso 1 1 calc R U . . .
C18 C 0.2756(3) 0.6154(3) 0.15223(15) 0.0611(11) Uani 1 1 d . . . . .
H18 H 0.267380 0.604458 0.111241 0.073 Uiso 1 1 calc R U . . .
C27 C 0.0264(4) 1.2619(3) 0.4661(2) 0.0765(14) Uani 1 1 d . . . . .
C28 C -0.0017(3) 1.1966(3) 0.41549(17) 0.0554(9) Uani 1 1 d . . . . .
C29 C -0.0556(4) 1.2290(3) 0.3678(2) 0.0771(15) Uani 1 1 d . . . . .
H29 H -0.074449 1.289854 0.367297 0.093 Uiso 1 1 calc R U . . .
C30 C -0.0828(3) 1.1740(3) 0.3205(2) 0.0666(11) Uani 1 1 d . . . . .
C31 C -0.1434(7) 1.2161(5) 0.2700(4) 0.130(4) Uani 1 1 d . . . . .
C32 C -0.2182(3) 0.8637(4) 0.3875(2) 0.0762(13) Uani 1 1 d . . . . .
C33 C -0.1283(2) 0.8957(3) 0.35974(16) 0.0488(8) Uani 1 1 d . . . . .
C34 C -0.1155(3) 0.8663(3) 0.30242(16) 0.0542(9) Uani 1 1 d . . . . .
H34 H -0.162816 0.830951 0.282985 0.065 Uiso 1 1 calc R U . . .
C35 C -0.0368(2) 0.8868(2) 0.27348(13) 0.0418(6) Uani 1 1 d . . . . .
C36 C -0.0302(3) 0.8523(3) 0.21025(16) 0.0565(9) Uani 1 1 d . . . . .
C41B C 0.1425(14) 1.4188(10) 0.2852(8) 0.123(7) Uani 0.4 1 d D . P . .
H41B H 0.118653 1.480813 0.277677 0.148 Uiso 0.4 1 calc R U P . .
C7 C 0.4324(6) 0.4688(6) 0.4594(3) 0.0570(18) Uani 0.5 1 d . . P C 1
H7 H 0.389304 0.446844 0.429724 0.068 Uiso 0.5 1 calc R U P C 1
C8 C 0.4827(6) 0.4077(5) 0.4956(3) 0.0567(18) Uani 0.5 1 d . . P C 1
C19 C 0.3838(6) 0.2865(7) 0.4668(4) 0.068(2) Uani 0.5 1 d . . P C 1
H19A H 0.383433 0.293857 0.423654 0.081 Uiso 0.5 1 calc R U P C 1
H19B H 0.330682 0.320397 0.481774 0.081 Uiso 0.5 1 calc R U P C 1
C20 C 0.3776(7) 0.1867(7) 0.4835(4) 0.065(2) Uani 0.5 1 d . . P C 1
H20A H 0.396195 0.181085 0.525789 0.078 Uiso 0.5 1 calc R U P C 1
H20B H 0.311226 0.168419 0.478425 0.078 Uiso 0.5 1 calc R U P C 1
C21 C 0.4320(4) 0.1247(4) 0.4522(2) 0.069(2) Uani 0.5 1 d G . P C 1
C22 C 0.4005(4) 0.0368(5) 0.4510(3) 0.0662(19) Uani 0.5 1 d G . P C 1
H22 H 0.347619 0.020451 0.472083 0.079 Uiso 0.5 1 calc R U P C 1
C23 C 0.4464(5) -0.0271(4) 0.4190(3) 0.079(2) Uani 0.5 1 d G . P C 1
H23 H 0.424844 -0.087189 0.418179 0.094 Uiso 0.5 1 calc R U P C 1
C24 C 0.5237(5) -0.0032(4) 0.3882(3) 0.087(3) Uani 0.5 1 d G . P C 1
H24 H 0.555052 -0.046903 0.366289 0.105 Uiso 0.5 1 calc R U P C 1
C25 C 0.5552(4) 0.0847(5) 0.3894(3) 0.073(2) Uani 0.5 1 d G . P C 1
H25 H 0.608037 0.101024 0.368302 0.088 Uiso 0.5 1 calc R U P C 1
C26 C 0.5093(4) 0.1486(4) 0.4214(2) 0.065(2) Uani 0.5 1 d G . P C 1
H26 H 0.530814 0.208666 0.422205 0.078 Uiso 0.5 1 calc R U P C 1
C41 C 0.791(3) 0.492(2) 0.4225(18) 0.210(17) Uiso 0.5 1 d D . P A 1
H41 H 0.851898 0.500179 0.403184 0.252 Uiso 0.5 1 calc R U P A 1
C7B C 0.5299(6) 0.5381(6) 0.4483(3) 0.057(2) Uani 0.5 1 d . . P D 2
H7B H 0.550878 0.563177 0.413099 0.069 Uiso 0.5 1 calc R U P D 2
C8B C 0.5888(6) 0.4807(5) 0.4819(3) 0.056(2) Uani 0.5 1 d . . P D 2
C19B C 0.7189(6) 0.5100(6) 0.4226(3) 0.057(2) Uani 0.5 1 d . . P D 2
H19C H 0.717139 0.574437 0.432415 0.069 Uiso 0.5 1 calc R U P D 2
H19D H 0.684066 0.500796 0.384438 0.069 Uiso 0.5 1 calc R U P D 2
C20B C 0.8198(9) 0.4792(8) 0.4190(5) 0.074(3) Uani 0.5 1 d . . P D 2
H20C H 0.853706 0.490325 0.457313 0.089 Uiso 0.5 1 calc R U P D 2
H20D H 0.820173 0.413898 0.411980 0.089 Uiso 0.5 1 calc R U P D 2
C21B C 0.8707(8) 0.5235(6) 0.3725(4) 0.067(2) Uani 0.5 1 d . . P D 2
C22B C 0.8454(9) 0.5083(8) 0.3129(4) 0.077(2) Uani 0.5 1 d . . P D 2
H22B H 0.793483 0.470734 0.302684 0.092 Uiso 0.5 1 calc R U P D 2
C23B C 0.8943(12) 0.5468(11) 0.2688(6) 0.104(4) Uani 0.5 1 d . . P D 2
H23B H 0.882453 0.531968 0.228550 0.124 Uiso 0.5 1 calc R U P D 2
C24B C 0.9606(13) 0.6073(10) 0.2869(10) 0.124(5) Uani 0.5 1 d . . P D 2
H24B H 0.985808 0.642508 0.256918 0.149 Uiso 0.5 1 calc R U P D 2
C25B C 0.9965(13) 0.6246(10) 0.3444(10) 0.132(5) Uani 0.5 1 d . . P D 2
H25B H 1.051296 0.658661 0.353850 0.158 Uiso 0.5 1 calc R U P D 2
C26B C 0.9415(13) 0.5853(12) 0.3853(8) 0.129(5) Uani 0.5 1 d . . P D 2
H26B H 0.953018 0.601784 0.425296 0.154 Uiso 0.5 1 calc R U P D 2
C42B C 0.4256(13) 0.1891(11) 0.4671(9) 0.165(9) Uiso 0.5 1 d D U P E 2
C43B C 0.5000(12) 0.2210(11) 0.4370(7) 0.143(6) Uiso 0.5 1 d D U P E 2
H43B H 0.517750 0.282166 0.439002 0.172 Uiso 0.5 1 calc R U P E 2
C44B C 0.5464(11) 0.1618(10) 0.4046(7) 0.122(6) Uiso 0.5 1 d D U P E 2
H44B H 0.596993 0.183241 0.383289 0.146 Uiso 0.5 1 calc R U P E 2
C45B C 0.5252(11) 0.0735(10) 0.4007(8) 0.112(5) Uiso 0.5 1 d D U P E 2
H45B H 0.561455 0.034692 0.378021 0.135 Uiso 0.5 1 calc R U P E 2
C46B C 0.4498(9) 0.0403(8) 0.4301(6) 0.097(4) Uiso 0.5 1 d D U P E 2
H46B H 0.432427 -0.020917 0.427512 0.116 Uiso 0.5 1 calc R U P E 2
C47B C 0.4017(10) 0.1001(9) 0.4631(6) 0.092(4) Uiso 0.5 1 d D U P E 2
H47B H 0.350069 0.079221 0.483715 0.111 Uiso 0.5 1 calc R U P E 2
C48B C 0.372(3) 0.250(2) 0.506(2) 0.42(6) Uiso 0.25 1 d D U P E 2
H48A H 0.397143 0.310720 0.504376 0.633 Uiso 0.25 1 calc R U P E 2
H48B H 0.305689 0.250392 0.492748 0.633 Uiso 0.25 1 calc R U P E 2
H48C H 0.378058 0.228242 0.546752 0.633 Uiso 0.25 1 calc R U P E 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
Zn1 O2 2.083(2) . ?
Zn1 O3 2.132(2) . ?
Zn1 O4 2.136(2) . ?
Zn1 O5 2.083(2) . ?
Zn1 N1 2.120(3) 2 ?
Zn1 N3 2.100(2) . ?
Cl4B C41B 1.62(2) . ?
Cl5B C41B 1.687(19) . ?
Cl6B C41B 1.812(16) . ?
Cl1 C41 1.766(18) . ?
Cl2 C41 1.61(4) . ?
Cl3 C41 1.68(4) . ?
F1 C27 1.345(7) . ?
F2 C27 1.332(7) . ?
F3 C27 1.317(5) . ?
F4 C31 1.273(8) . ?
F5 C31 1.282(11) . ?
F6 C31 1.287(14) . ?
F10 C36 1.326(5) . ?
F11 C36 1.285(6) . ?
F12 C36 1.325(5) . ?
F7B C32 1.415(17) . ?
F8B C32 1.249(13) . ?
F9B C32 1.204(13) . ?
F7 C32 1.328(8) . ?
F8 C32 1.255(9) . ?
F9 C32 1.332(10) . ?
O2 C28 1.233(4) . ?
O3 C30 1.224(5) . ?
O4 C33 1.233(4) . ?
O5 C35 1.254(4) . ?
O1 C8 1.378(10) . ?
O1 C19 1.419(11) . ?
O1B C8B 1.382(9) . ?
O1B C19B 1.397(11) . ?
N1 C1 1.344(4) . ?
N1 C18 1.336(4) . ?
N2 C3 1.334(4) . ?
N2 C10 1.350(4) . ?
N3 C12 1.338(4) . ?
N3 C15 1.343(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(4) . ?
C2 C3 1.486(4) . ?
C2 C16 1.391(5) . ?
C3 C4 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 C6 1.486(4) . ?
C5 C9 1.385(4) . ?
C6 C7 1.353(10) . ?
C6 C8 1.434(9) 3_666 ?
C6 C7B 1.351(8) . ?
C6 C8B 1.429(8) 3_666 ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 C11 1.480(4) . ?
C11 C12 1.396(4) . ?
C11 C13 1.397(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9500 . ?
C27 C28 1.550(6) . ?
C28 C29 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(6) . ?
C30 C31 1.539(7) . ?
C32 C33 1.540(5) . ?
C33 C34 1.401(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(5) . ?
C35 C36 1.540(4) . ?
C41B H41B 1.0000 . ?
C7 H7 0.9500 . ?
C7 C8 1.404(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.545(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.427(12) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C41 H41 1.0000 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.403(8) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.523(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.475(15) . ?
C21B C22B 1.408(14) . ?
C21B C26B 1.39(2) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.382(17) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.36(2) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.40(3) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.39(3) . ?
C26B H26B 0.9500 . ?
C42B C43B 1.383(11) . ?
C42B C47B 1.378(11) . ?
C42B C48B 1.513(18) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.351(11) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.358(11) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.392(11) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.379(10) . ?
C47B H47B 0.9500 . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?

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
O2 Zn1 O3 84.60(9) . . ?
O2 Zn1 O4 94.72(10) . . ?
O2 Zn1 O5 171.19(9) . . ?
O2 Zn1 N1 91.87(11) . 2 ?
O2 Zn1 N3 90.15(9) . . ?
O3 Zn1 O4 84.98(10) . . ?
O5 Zn1 O3 86.64(9) . . ?
O5 Zn1 O4 85.38(9) . . ?
O5 Zn1 N1 87.18(10) . 2 ?
O5 Zn1 N3 98.66(9) . . ?
N1 Zn1 O3 89.63(11) 2 . ?
N1 Zn1 O4 171.06(9) 2 . ?
N3 Zn1 O3 171.12(10) . . ?
N3 Zn1 O4 88.33(9) . . ?
N3 Zn1 N1 97.70(10) . 2 ?
C28 O2 Zn1 127.0(2) . . ?
C30 O3 Zn1 125.4(3) . . ?
C33 O4 Zn1 125.0(2) . . ?
C35 O5 Zn1 124.9(2) . . ?
C8 O1 C19 115.9(7) . . ?
C8B O1B C19B 119.4(5) . . ?
C1 N1 Zn1 119.5(2) . 2_545 ?
C18 N1 Zn1 122.8(2) . 2_545 ?
C18 N1 C1 117.7(3) . . ?
C3 N2 C10 117.7(2) . . ?
C12 N3 Zn1 120.10(18) . . ?
C12 N3 C15 118.8(2) . . ?
C15 N3 Zn1 120.95(19) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(3) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 C16 117.6(3) . . ?
C16 C2 C3 121.0(3) . . ?
N2 C3 C2 116.4(3) . . ?
N2 C3 C4 123.2(3) . . ?
C4 C3 C2 120.4(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.1(3) . . ?
C9 C5 C4 118.0(3) . . ?
C9 C5 C6 121.8(3) . . ?
C7 C6 C5 118.9(5) . . ?
C7 C6 C8 119.7(5) . 3_666 ?
C7 C6 C8B 69.1(5) . 3_666 ?
C8 C6 C5 121.3(5) 3_666 . ?
C7B C6 C5 118.6(4) . . ?
C7B C6 C8B 119.8(4) . 3_666 ?
C8B C6 C5 121.5(4) 3_666 . ?
C5 C9 H9 120.1 . . ?
C5 C9 C10 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 C11 116.4(2) . . ?
C9 C10 C11 121.1(3) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 C13 117.0(3) . . ?
C13 C11 C10 122.4(3) . . ?
N3 C12 C11 123.3(2) . . ?
N3 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C11 C13 H13 120.1 . . ?
C14 C13 C11 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 121.8(3) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C2 C16 H16 120.7 . . ?
C2 C16 C17 118.5(3) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
N1 C18 C17 122.6(3) . . ?
N1 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
F1 C27 C28 110.0(4) . . ?
F2 C27 F1 106.2(4) . . ?
F2 C27 C28 109.8(4) . . ?
F3 C27 F1 110.0(5) . . ?
F3 C27 F2 106.7(5) . . ?
F3 C27 C28 113.8(4) . . ?
O2 C28 C27 113.1(3) . . ?
O2 C28 C29 128.6(4) . . ?
C29 C28 C27 118.3(3) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(4) . . ?
C30 C29 H29 119.3 . . ?
O3 C30 C29 129.4(4) . . ?
O3 C30 C31 113.2(4) . . ?
C29 C30 C31 117.3(4) . . ?
F4 C31 F5 113.0(9) . . ?
F4 C31 F6 103.5(8) . . ?
F4 C31 C30 115.9(6) . . ?
F5 C31 F6 99.2(8) . . ?
F5 C31 C30 112.5(6) . . ?
F6 C31 C30 111.0(9) . . ?
F7B C32 C33 106.6(7) . . ?
F8B C32 F7B 100.0(12) . . ?
F8B C32 C33 114.7(7) . . ?
F9B C32 F7B 108.2(17) . . ?
F9B C32 F8B 107.8(14) . . ?
F9B C32 C33 117.8(8) . . ?
F7 C32 F9 101.5(7) . . ?
F7 C32 C33 110.2(5) . . ?
F8 C32 F7 113.3(9) . . ?
F8 C32 F9 104.5(8) . . ?
F8 C32 C33 116.8(5) . . ?
F9 C32 C33 109.2(6) . . ?
O4 C33 C32 115.1(3) . . ?
O4 C33 C34 128.8(3) . . ?
C34 C33 C32 116.1(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.1(3) . . ?
C35 C34 H34 119.0 . . ?
O5 C35 C34 129.1(3) . . ?
O5 C35 C36 112.9(3) . . ?
C34 C35 C36 118.0(3) . . ?
F10 C36 C35 114.2(3) . . ?
F11 C36 F10 107.8(4) . . ?
F11 C36 F12 107.6(4) . . ?
F11 C36 C35 111.7(3) . . ?
F12 C36 F10 104.7(4) . . ?
F12 C36 C35 110.5(3) . . ?
Cl4B C41B Cl5B 111.3(13) . . ?
Cl4B C41B Cl6B 115.9(11) . . ?
Cl4B C41B H41B 105.3 . . ?
Cl5B C41B Cl6B 112.7(9) . . ?
Cl5B C41B H41B 105.3 . . ?
Cl6B C41B H41B 105.3 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(7) . . ?
C8 C7 H7 119.0 . . ?
O1 C8 C6 117.6(6) . 3_666 ?
O1 C8 C7 124.4(8) . . ?
C7 C8 C6 117.8(7) . 3_666 ?
O1 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
O1 C19 C20 105.0(7) . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C19 C20 H20A 107.9 . . ?
C19 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 C19 117.8(7) . . ?
C21 C20 H20A 107.9 . . ?
C21 C20 H20B 107.9 . . ?
C22 C21 C20 116.2(6) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 C20 123.7(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
Cl1 C41 H41 105.5 . . ?
Cl2 C41 Cl1 113(2) . . ?
Cl2 C41 Cl3 117(2) . . ?
Cl2 C41 H41 105.5 . . ?
Cl3 C41 Cl1 109(2) . . ?
Cl3 C41 H41 105.5 . . ?
C6 C7B H7B 119.7 . . ?
C6 C7B C8B 120.6(6) . . ?
C8B C7B H7B 119.7 . . ?
O1B C8B C7B 122.3(7) . . ?
O1B C19B H19C 110.1 . . ?
O1B C19B H19D 110.1 . . ?
O1B C19B C20B 108.0(6) . . ?
H19C C19B H19D 108.4 . . ?
C20B C19B H19C 110.1 . . ?
C20B C19B H19D 110.1 . . ?
C19B C20B H20C 108.7 . . ?
C19B C20B H20D 108.7 . . ?
H20C C20B H20D 107.6 . . ?
C21B C20B C19B 114.1(7) . . ?
C21B C20B H20C 108.7 . . ?
C21B C20B H20D 108.7 . . ?
C22B C21B C20B 120.7(11) . . ?
C26B C21B C20B 122.0(12) . . ?
C26B C21B C22B 117.2(12) . . ?
C21B C22B H22B 119.3 . . ?
C23B C22B C21B 121.4(13) . . ?
C23B C22B H22B 119.3 . . ?
C22B C23B H23B 122.3 . . ?
C24B C23B C22B 115.4(15) . . ?
C24B C23B H23B 122.3 . . ?
C23B C24B H24B 115.8 . . ?
C23B C24B C25B 128.3(16) . . ?
C25B C24B H24B 115.8 . . ?
C24B C25B H25B 124.5 . . ?
C26B C25B C24B 111.0(16) . . ?
C26B C25B H25B 124.5 . . ?
C21B C26B H26B 117.4 . . ?
C25B C26B C21B 125.1(16) . . ?
C25B C26B H26B 117.4 . . ?
C43B C42B C48B 120.9(16) . . ?
C47B C42B C43B 119.7(13) . . ?
C47B C42B C48B 119.3(16) . . ?
C42B C43B H43B 121.3 . . ?
C44B C43B C42B 117.3(13) . . ?
C44B C43B H43B 121.3 . . ?
C43B C44B H44B 118.0 . . ?
C43B C44B C45B 124.1(12) . . ?
C45B C44B H44B 118.0 . . ?
C44B C45B H45B 120.3 . . ?
C44B C45B C46B 119.5(12) . . ?
C46B C45B H45B 120.3 . . ?
C45B C46B H46B 121.5 . . ?
C47B C46B C45B 117.0(10) . . ?
C47B C46B H46B 121.5 . . ?
C42B C47B C46B 122.4(11) . . ?
C42B C47B H47B 118.8 . . ?
C46B C47B H47B 118.8 . . ?
C42B C48B H48A 109.5 . . ?
C42B C48B H48B 109.5 . . ?
C42B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C28 C27 -164.0(3) . . . . ?
Zn1 O2 C28 C29 15.4(7) . . . . ?
Zn1 O3 C30 C29 -11.0(9) . . . . ?
Zn1 O3 C30 C31 167.4(5) . . . . ?
Zn1 O4 C33 C32 -169.5(3) . . . . ?
Zn1 O4 C33 C34 8.4(6) . . . . ?
Zn1 O5 C35 C34 -20.2(5) . . . . ?
Zn1 O5 C35 C36 160.6(2) . . . . ?
Zn1 N1 C1 C2 -178.8(3) 2_545 . . . ?
Zn1 N1 C18 C17 179.4(5) 2_545 . . . ?
Zn1 N3 C12 C11 -175.4(2) . . . . ?
Zn1 N3 C15 C14 175.3(3) . . . . ?
F1 C27 C28 O2 -50.4(6) . . . . ?
F1 C27 C28 C29 130.1(5) . . . . ?
F2 C27 C28 O2 66.2(6) . . . . ?
F2 C27 C28 C29 -113.3(5) . . . . ?
F3 C27 C28 O2 -174.3(5) . . . . ?
F3 C27 C28 C29 6.2(8) . . . . ?
F7B C32 C33 O4 -114.8(14) . . . . ?
F7B C32 C33 C34 67.1(14) . . . . ?
F8B C32 C33 O4 135.6(13) . . . . ?
F8B C32 C33 C34 -42.6(14) . . . . ?
F9B C32 C33 O4 7(2) . . . . ?
F9B C32 C33 C34 -171(2) . . . . ?
F7 C32 C33 O4 -30.9(8) . . . . ?
F7 C32 C33 C34 150.9(7) . . . . ?
F8 C32 C33 O4 -162.1(11) . . . . ?
F8 C32 C33 C34 19.8(12) . . . . ?
F9 C32 C33 O4 79.7(9) . . . . ?
F9 C32 C33 C34 -98.4(9) . . . . ?
O2 C28 C29 C30 0.1(9) . . . . ?
O3 C30 C31 F4 -176.4(9) . . . . ?
O3 C30 C31 F5 -44.2(12) . . . . ?
O3 C30 C31 F6 66.0(10) . . . . ?
O4 C33 C34 C35 4.8(7) . . . . ?
O5 C35 C36 F10 -175.5(4) . . . . ?
O5 C35 C36 F11 61.8(5) . . . . ?
O5 C35 C36 F12 -57.8(5) . . . . ?
O1 C19 C20 C21 -77.7(9) . . . . ?
O1B C19B C20B C21B 177.4(10) . . . . ?
N1 C1 C2 C3 178.5(3) . . . . ?
N1 C1 C2 C16 -0.8(6) . . . . ?
N2 C3 C4 C5 -0.8(6) . . . . ?
N2 C10 C11 C12 -3.5(5) . . . . ?
N2 C10 C11 C13 176.7(3) . . . . ?
C1 N1 C18 C17 0.2(7) . . . . ?
C1 C2 C3 N2 155.1(3) . . . . ?
C1 C2 C3 C4 -25.0(6) . . . . ?
C1 C2 C16 C17 0.6(8) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C2 C16 C17 C18 0.0(10) . . . . ?
C3 N2 C10 C9 1.0(5) . . . . ?
C3 N2 C10 C11 179.7(3) . . . . ?
C3 C2 C16 C17 -178.7(5) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C3 C4 C5 C9 -0.4(6) . . . . ?
C4 C5 C6 C7 -47.1(7) . . . . ?
C4 C5 C6 C8 128.1(6) . . . 3_666 ?
C4 C5 C6 C7B 49.3(8) . . . . ?
C4 C5 C6 C8B -129.1(6) . . . 3_666 ?
C4 C5 C9 C10 1.8(7) . . . . ?
C5 C6 C7 C8 -176.0(7) . . . . ?
C5 C6 C7B C8B -179.6(7) . . . . ?
C5 C9 C10 N2 -2.2(6) . . . . ?
C5 C9 C10 C11 179.3(4) . . . . ?
C6 C5 C9 C10 -176.9(4) . . . . ?
C6 C7 C8 O1 175.6(8) . . . . ?
C6 C7 C8 C6 -8.6(12) . . . 3_666 ?
C6 C7B C8B O1B -178.6(8) . . . . ?
C6 C7B C8B C6 1.1(13) . . . 3_666 ?
C9 C5 C6 C7 131.5(6) . . . . ?
C9 C5 C6 C8 -53.3(7) . . . 3_666 ?
C9 C5 C6 C7B -132.1(6) . . . . ?
C9 C5 C6 C8B 49.5(8) . . . 3_666 ?
C9 C10 C11 C12 175.1(3) . . . . ?
C9 C10 C11 C13 -4.7(6) . . . . ?
C10 N2 C3 C2 -179.7(3) . . . . ?
C10 N2 C3 C4 0.5(5) . . . . ?
C10 C11 C12 N3 -179.6(3) . . . . ?
C10 C11 C13 C14 179.5(4) . . . . ?
C11 C13 C14 C15 0.2(6) . . . . ?
C12 N3 C15 C14 0.0(5) . . . . ?
C12 C11 C13 C14 -0.3(6) . . . . ?
C13 C11 C12 N3 0.3(5) . . . . ?
C13 C14 C15 N3 0.0(6) . . . . ?
C15 N3 C12 C11 -0.1(5) . . . . ?
C16 C2 C3 N2 -25.6(6) . . . . ?
C16 C2 C3 C4 154.2(5) . . . . ?
C16 C17 C18 N1 -0.4(10) . . . . ?
C18 N1 C1 C2 0.4(5) . . . . ?
C27 C28 C29 C30 179.5(5) . . . . ?
C28 C29 C30 O3 -2.2(10) . . . . ?
C28 C29 C30 C31 179.4(7) . . . . ?
C29 C30 C31 F4 2.2(13) . . . . ?
C29 C30 C31 F5 134.4(9) . . . . ?
C29 C30 C31 F6 -115.4(8) . . . . ?
C32 C33 C34 C35 -177.3(4) . . . . ?
C33 C34 C35 O5 1.7(7) . . . . ?
C33 C34 C35 C36 -179.1(4) . . . . ?
C34 C35 C36 F10 5.2(6) . . . . ?
C34 C35 C36 F11 -117.5(5) . . . . ?
C34 C35 C36 F12 122.8(4) . . . . ?
C8 O1 C19 C20 -167.1(7) . . . . ?
C8 C6 C7 C8 8.7(12) 3_666 . . . ?
C19 O1 C8 C6 165.0(7) . . . 3_666 ?
C19 O1 C8 C7 -19.2(12) . . . . ?
C19 C20 C21 C22 -156.3(6) . . . . ?
C19 C20 C21 C26 20.2(10) . . . . ?
C20 C21 C22 C23 176.7(6) . . . . ?
C20 C21 C26 C25 -176.4(6) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C8B O1B C19B C20B 174.4(9) . . . . ?
C8B C6 C7B C8B -1.1(13) 3_666 . . . ?
C19B O1B C8B C6 -167.2(7) . . . 3_666 ?
C19B O1B C8B C7B 12.6(13) . . . . ?
C19B C20B C21B C22B -67.3(13) . . . . ?
C19B C20B C21B C26B 109.0(14) . . . . ?
C20B C21B C22B C23B -177.7(11) . . . . ?
C20B C21B C26B C25B 175.2(15) . . . . ?
C21B C22B C23B C24B -7.1(19) . . . . ?
C22B C21B C26B C25B -8(2) . . . . ?
C22B C23B C24B C25B 12(3) . . . . ?
C23B C24B C25B C26B -13(3) . . . . ?
C24B C25B C26B C21B 11(3) . . . . ?
C26B C21B C22B C23B 5.8(17) . . . . ?
C42B C43B C44B C45B -0.9(18) . . . . ?
C43B C42B C47B C46B 1(3) . . . . ?
C43B C44B C45B C46B 2(3) . . . . ?
C44B C45B C46B C47B -1(2) . . . . ?
C45B C46B C47B C42B 0(2) . . . . ?
C47B C42B C43B C44B -0.2(17) . . . . ?
C48B C42B C43B C44B 178(3) . . . . ?
C48B C42B C47B C46B -178(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.863
