# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_2cycloHexyl8NO2Qu
_database_code_depnum_ccdc_archive 'CCDC 2132917'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 N2 O2'
_chemical_formula_sum            'C15 H16 N2 O2'
_chemical_formula_weight         256.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.4884(17)
_cell_length_b                   6.7183(13)
_cell_length_c                   11.755(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.39(3)
_cell_angle_gamma                90
_cell_volume                     636.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6316
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      33.56

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published 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.
;
_exptl_absorpt_correction_T_min  0.3529
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_special_details   ?
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1274 frames, detector distance = 60 mm
;
_diffrn_reflns_number            8322
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.529
_diffrn_reflns_theta_max         33.797
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2549
_reflns_number_gt                1748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_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 1.90, Darmstadt 2020
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2549
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.98591(9) 0.41104(12) 0.63124(7) 0.0347(2) Uani 1 1 d . . . . .
N2 N 0.91730(13) 0.250000 0.60336(9) 0.0195(2) Uani 1 2 d S T P . .
C2 C 0.38979(16) 0.250000 0.70738(11) 0.0149(2) Uani 1 2 d S T P . .
H2 H 0.312151 0.250000 0.750526 0.018 Uiso 1 2 calc R U P . .
C3 C 0.33524(15) 0.250000 0.58496(11) 0.0155(2) Uani 1 2 d S T P . .
H3 H 0.219712 0.250000 0.542367 0.019 Uiso 1 2 calc R U P . .
C4 C 0.45277(15) 0.250000 0.52232(10) 0.0128(2) Uani 1 2 d S T P . .
C5 C 0.40878(15) 0.250000 0.39544(10) 0.0155(2) Uani 1 2 d S T P . .
H5 H 0.295035 0.250000 0.348153 0.019 Uiso 1 2 calc R U P . .
C6 C 0.52941(16) 0.250000 0.34064(11) 0.0165(2) Uani 1 2 d S T P . .
H6 H 0.498353 0.250000 0.255601 0.020 Uiso 1 2 calc R U P . .
C7 C 0.69916(17) 0.250000 0.40904(11) 0.0171(3) Uani 1 2 d S T P . .
H7 H 0.782558 0.250000 0.370892 0.021 Uiso 1 2 calc R U P . .
C8 C 0.74097(15) 0.250000 0.53072(10) 0.0142(2) Uani 1 2 d S T P . .
C9 C 0.62272(15) 0.250000 0.59278(10) 0.0118(2) Uani 1 2 d S T P . .
C10 C 0.62711(15) 0.250000 0.90561(10) 0.0145(2) Uani 1 2 d S T P . .
H10 H 0.529526 0.250001 0.935966 0.017 Uiso 1 2 calc R U P . .
C11 C 0.73077(12) 0.43751(12) 0.95329(8) 0.0194(2) Uani 1 1 d . . . . .
H11A H 0.821784 0.446389 0.917651 0.023 Uiso 1 1 calc R U . . .
H11B H 0.659683 0.556649 0.927966 0.023 Uiso 1 1 calc R U . . .
C12 C 0.80452(13) 0.43662(13) 1.08958(8) 0.0209(2) Uani 1 1 d . . . . .
H12A H 0.713719 0.443050 1.125536 0.025 Uiso 1 1 calc R U . . .
H12B H 0.875222 0.555844 1.115803 0.025 Uiso 1 1 calc R U . . .
C13 C 0.90796(17) 0.250000 1.13397(11) 0.0188(3) Uani 1 2 d S T P . .
H13A H 1.005245 0.250001 1.104663 0.023 Uiso 1 2 calc R U P . .
H13B H 0.949154 0.250000 1.222704 0.023 Uiso 1 2 calc R U P . .
N1 N 0.67743(12) 0.250000 0.71494(8) 0.0129(2) Uani 1 2 d S T P . .
C1 C 0.56314(15) 0.250000 0.77021(10) 0.0131(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N2 1.2234(9) . ?
N2 C8 1.4707(16) . ?
C2 C3 1.3655(17) . ?
C2 C1 1.4230(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.4146(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.4187(16) . ?
C4 C9 1.4188(16) . ?
C5 C6 1.3710(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.4113(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.3607(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.4148(17) . ?
C9 N1 1.3626(14) . ?
C10 C1 1.5109(16) . ?
C10 C11 1.5376(11) 4_565 ?
C10 C11 1.5376(11) . ?
C10 H10 1.0000 . ?
C11 C12 1.5250(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.5252(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N1 C1 1.3270(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 N2 O1 124.34(12) 4_565 . ?
O1 N2 C8 117.83(6) 4_565 . ?
O1 N2 C8 117.83(6) . . ?
C3 C2 C1 119.89(12) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.22(12) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 123.52(11) . . ?
C3 C4 C9 116.76(11) . . ?
C5 C4 C9 119.71(11) . . ?
C6 C5 C4 120.40(11) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.80(11) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 118.66(12) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 123.35(11) . . ?
C7 C8 N2 119.37(11) . . ?
C9 C8 N2 117.27(10) . . ?
N1 C9 C8 118.81(11) . . ?
N1 C9 C4 124.12(11) . . ?
C8 C9 C4 117.07(10) . . ?
C1 C10 C11 110.99(7) . 4_565 ?
C1 C10 C11 110.99(7) . . ?
C11 C10 C11 110.03(10) 4_565 . ?
C1 C10 H10 108.2 . . ?
C11 C10 H10 108.2 4_565 . ?
C11 C10 H10 108.2 . . ?
C12 C11 C10 112.20(8) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 111.34(8) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C12 110.58(11) 4_565 . ?
C12 C13 H13A 109.5 4_565 . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 4_565 . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C1 N1 C9 117.20(10) . . ?
N1 C1 C2 122.81(11) . . ?
N1 C1 C10 116.13(11) . . ?
C2 C1 C10 121.05(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.000(1) . . . . ?
C2 C3 C4 C5 180.000(0) . . . . ?
C2 C3 C4 C9 0.000(1) . . . . ?
C3 C4 C5 C6 180.000(0) . . . . ?
C9 C4 C5 C6 0.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C8 0.000(0) . . . . ?
C6 C7 C8 C9 0.000(0) . . . . ?
C6 C7 C8 N2 180.000(0) . . . . ?
O1 N2 C8 C7 -89.77(9) 4_565 . . . ?
O1 N2 C8 C7 89.77(9) . . . . ?
O1 N2 C8 C9 90.23(9) 4_565 . . . ?
O1 N2 C8 C9 -90.23(9) . . . . ?
C7 C8 C9 N1 180.000(0) . . . . ?
N2 C8 C9 N1 0.000(0) . . . . ?
C7 C8 C9 C4 0.000(0) . . . . ?
N2 C8 C9 C4 180.000(0) . . . . ?
C3 C4 C9 N1 0.000(0) . . . . ?
C5 C4 C9 N1 180.000(0) . . . . ?
C3 C4 C9 C8 180.000(0) . . . . ?
C5 C4 C9 C8 0.000(0) . . . . ?
C1 C10 C11 C12 -177.05(8) . . . . ?
C11 C10 C11 C12 -53.81(13) 4_565 . . . ?
C10 C11 C12 C13 55.80(12) . . . . ?
C11 C12 C13 C12 -56.18(14) . . . 4_565 ?
C8 C9 N1 C1 180.000(0) . . . . ?
C4 C9 N1 C1 0.000(1) . . . . ?
C9 N1 C1 C2 0.000(1) . . . . ?
C9 N1 C1 C10 180.000(0) . . . . ?
C3 C2 C1 N1 0.000(1) . . . . ?
C3 C2 C1 C10 180.000(1) . . . . ?
C11 C10 C1 N1 -61.34(7) 4_565 . . . ?
C11 C10 C1 N1 61.34(7) . . . . ?
C11 C10 C1 C2 118.66(7) 4_565 . . . ?
C11 C10 C1 C2 -118.66(7) . . . . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_C3a
_database_code_depnum_ccdc_archive 'CCDC 2132921'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 Cu N8, F6 P'
_chemical_formula_sum            'C30 H40 Cu F6 N8 P'
_chemical_formula_weight         721.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'


# start Validation Reply Form
_vrf_PLAT094_sh_01071_a_a_pl     
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       7.17 Report
RESPONSE: 
In this crystal, we have a twin and the second domain has an amount about 5%.
;
_vrf_PLAT097_sh_01071_a_a_pl     
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.60 eA-3  
RESPONSE: 
In this crystal, we have a twin and the second domain has an amount about 5%. 
;
_vrf_PLAT971_sh_01071_a_a_pl     
;
PROBLEM: Check Calcd Resid. Dens.  1.37A   From Cu1             3.44 eA-3  
RESPONSE: 
In this crystal, we have a twin and the second domain has an amount about 5%. 
;
_vrf_PLAT973_sh_01071_a_a_pl     
;
PROBLEM: Check Calcd Positive Resid. Density on       Cu2       1.97 eA-3  
RESPONSE: 
In this crystal, we have a twin and the second domain has an amount about 5%.
;
# end Validation Reply Form

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   22.442(5)
_cell_length_b                   10.441(2)
_cell_length_c                   41.640(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.84(3)
_cell_angle_gamma                90
_cell_volume                     9752(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53117
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      32.94

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             4488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.897
_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_correction_T_min  0.1804
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_special_details   ?
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 3236 frames, detector distance = 80 mm
;
_diffrn_reflns_number            52717
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9051
_reflns_number_gt                7868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_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 1.90, Darmstadt 2020
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+70.7618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9051
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24469(2) 0.44183(4) 0.33191(2) 0.01673(15) Uani 1 1 d . . . . .
N1 N 0.20200(15) 0.5634(3) 0.29856(8) 0.0217(7) Uani 1 1 d . . . . .
N2 N 0.13767(16) 0.6761(4) 0.33085(9) 0.0297(8) Uani 1 1 d . . . . .
P2 P 0.500000 0.500000 0.500000 0.0204(3) Uani 1 2 d S . P . .
Cu2 Cu 0.250000 -0.05075(6) 0.500000 0.01303(16) Uani 1 2 d S T P . .
N3 N 0.10270(17) 0.6070(4) 0.28090(10) 0.0389(10) Uani 1 1 d . . . . .
N4 N 0.28906(14) 0.3908(3) 0.29320(7) 0.0183(6) Uani 1 1 d . . . . .
N5 N 0.30074(14) 0.4990(4) 0.37055(8) 0.0247(7) Uani 1 1 d . . . . .
N6 N 0.38693(15) 0.5650(4) 0.34691(8) 0.0314(8) Uani 1 1 d . . . . .
N7 N 0.39552(16) 0.4240(4) 0.39009(9) 0.0379(10) Uani 1 1 d . . . . .
F7 F 0.56722(11) 0.5325(2) 0.51098(7) 0.0371(6) Uani 1 1 d . . . . .
N8 N 0.19162(13) 0.3961(3) 0.36768(7) 0.0165(6) Uani 1 1 d . . . . .
F8 F 0.52358(12) 0.4070(3) 0.47239(6) 0.0372(6) Uani 1 1 d . . . . .
C1 C 0.14889(18) 0.6152(4) 0.30264(10) 0.0270(9) Uani 1 1 d . . . . .
C2 C 0.1847(2) 0.7259(4) 0.35174(10) 0.0299(9) Uani 1 1 d . . . . .
H2A H 0.178547 0.817877 0.354962 0.045 Uiso 1 1 calc R U . . .
H2B H 0.223234 0.711827 0.341932 0.045 Uiso 1 1 calc R U . . .
H2C H 0.184118 0.681831 0.372505 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0793(2) 0.6702(5) 0.34538(13) 0.0412(12) Uani 1 1 d . . . . .
H3A H 0.083855 0.637177 0.367359 0.062 Uiso 1 1 calc R U . . .
H3B H 0.053050 0.613193 0.332686 0.062 Uiso 1 1 calc R U . . .
H3C H 0.061856 0.756169 0.345850 0.062 Uiso 1 1 calc R U . . .
C4 C 0.0617(3) 0.7146(6) 0.27425(15) 0.0575(16) Uani 1 1 d . . . . .
H4A H 0.021086 0.689380 0.279482 0.086 Uiso 1 1 calc R U . . .
H4B H 0.062792 0.737491 0.251449 0.086 Uiso 1 1 calc R U . . .
H4C H 0.073940 0.788495 0.287383 0.086 Uiso 1 1 calc R U . . .
C5 C 0.0952(2) 0.5001(5) 0.25930(13) 0.0472(13) Uani 1 1 d . . . . .
H5A H 0.054129 0.468429 0.260048 0.071 Uiso 1 1 calc R U . . .
H5B H 0.122865 0.431563 0.265785 0.071 Uiso 1 1 calc R U . . .
H5C H 0.103388 0.527520 0.237376 0.071 Uiso 1 1 calc R U . . .
C6 C 0.33568(17) 0.3119(4) 0.29270(10) 0.0235(8) Uani 1 1 d . . . . .
C7 C 0.37435(18) 0.3091(4) 0.26643(10) 0.0274(9) Uani 1 1 d . . . . .
H7 H 0.408655 0.255752 0.267235 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3624(2) 0.3823(4) 0.24027(10) 0.0290(9) Uani 1 1 d . . . . .
H8 H 0.388396 0.380637 0.222722 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3110(2) 0.4618(4) 0.23894(10) 0.0270(9) Uani 1 1 d . . . . .
F9 F 0.49931(10) 0.6188(2) 0.47548(6) 0.0289(5) Uani 1 1 d . . . . .
C10 C 0.2947(2) 0.5352(5) 0.21191(10) 0.0352(11) Uani 1 1 d . . . . .
H10 H 0.317211 0.531650 0.193001 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2450(3) 0.6131(5) 0.21340(10) 0.0405(12) Uani 1 1 d . . . . .
H11 H 0.232659 0.660872 0.194926 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2123(2) 0.6236(4) 0.24133(10) 0.0348(10) Uani 1 1 d . . . . .
H12 H 0.179446 0.680906 0.241642 0.042 Uiso 1 1 calc R U . . .
C13 C 0.22686(18) 0.5519(4) 0.26873(9) 0.0220(8) Uani 1 1 d . . . . .
C14 C 0.27641(18) 0.4659(4) 0.26682(9) 0.0204(8) Uani 1 1 d . . . . .
C15 C 0.3452(2) 0.2229(4) 0.32047(11) 0.0327(10) Uani 1 1 d . . . . .
H15A H 0.386343 0.230782 0.328857 0.049 Uiso 1 1 calc R U . . .
H15B H 0.337888 0.134630 0.313372 0.049 Uiso 1 1 calc R U . . .
H15C H 0.317633 0.244846 0.337399 0.049 Uiso 1 1 calc R U . . .
C16 C 0.35993(18) 0.4955(5) 0.37001(10) 0.0283(9) Uani 1 1 d . . . . .
C17 C 0.3551(2) 0.6682(5) 0.33079(11) 0.0347(10) Uani 1 1 d . . . . .
H17A H 0.383676 0.730049 0.322563 0.052 Uiso 1 1 calc R U . . .
H17B H 0.329250 0.711033 0.346010 0.052 Uiso 1 1 calc R U . . .
H17C H 0.330686 0.633548 0.312884 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4398(2) 0.5200(6) 0.33082(12) 0.0418(12) Uani 1 1 d . . . . .
H18A H 0.431263 0.515350 0.307623 0.063 Uiso 1 1 calc R U . . .
H18B H 0.450750 0.434821 0.338930 0.063 Uiso 1 1 calc R U . . .
H18C H 0.472806 0.579622 0.335111 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4535(2) 0.4721(7) 0.40156(13) 0.0587(17) Uani 1 1 d . . . . .
H19A H 0.454779 0.474441 0.425104 0.088 Uiso 1 1 calc R U . . .
H19B H 0.459551 0.558669 0.393179 0.088 Uiso 1 1 calc R U . . .
H19C H 0.485010 0.415498 0.394108 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3750(2) 0.3112(6) 0.40577(12) 0.0477(13) Uani 1 1 d . . . . .
H20A H 0.405368 0.244015 0.404622 0.072 Uiso 1 1 calc R U . . .
H20B H 0.337968 0.281672 0.395106 0.072 Uiso 1 1 calc R U . . .
H20C H 0.367702 0.330692 0.428323 0.072 Uiso 1 1 calc R U . . .
C21 C 0.13665(16) 0.3483(4) 0.36472(9) 0.0208(8) Uani 1 1 d . . . . .
C22 C 0.09787(17) 0.3467(4) 0.39089(10) 0.0247(8) Uani 1 1 d . . . . .
H22 H 0.058739 0.312897 0.388072 0.030 Uiso 1 1 calc R U . . .
C23 C 0.11644(17) 0.3934(4) 0.42013(10) 0.0242(8) Uani 1 1 d . . . . .
H23 H 0.090243 0.392965 0.437602 0.029 Uiso 1 1 calc R U . . .
C24 C 0.17515(18) 0.4428(4) 0.42430(10) 0.0234(8) Uani 1 1 d . . . . .
C25 C 0.1977(2) 0.4936(4) 0.45347(10) 0.0324(10) Uani 1 1 d . . . . .
H25 H 0.173459 0.496296 0.471753 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2554(2) 0.5397(5) 0.45533(11) 0.0407(12) Uani 1 1 d . . . . .
H26 H 0.270913 0.573320 0.475084 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2916(2) 0.5374(5) 0.42838(11) 0.0382(11) Uani 1 1 d . . . . .
H27 H 0.331251 0.569202 0.430349 0.046 Uiso 1 1 calc R U . . .
C28 C 0.27104(18) 0.4903(4) 0.39924(9) 0.0240(8) Uani 1 1 d . . . . .
C29 C 0.21125(17) 0.4414(3) 0.39704(9) 0.0187(8) Uani 1 1 d . . . . .
C30 C 0.11704(19) 0.2975(5) 0.33279(10) 0.0323(10) Uani 1 1 d . . . . .
H30A H 0.103119 0.209092 0.335139 0.048 Uiso 1 1 calc R U . . .
H30B H 0.150573 0.299288 0.318292 0.048 Uiso 1 1 calc R U . . .
H30C H 0.084492 0.350471 0.323877 0.048 Uiso 1 1 calc R U . . .
C51 C 0.14248(16) 0.0597(3) 0.46461(9) 0.0180(7) Uani 1 1 d . . . . .
N51 N 0.20029(13) 0.0385(3) 0.46268(7) 0.0159(6) Uani 1 1 d . . . . .
C52 C 0.10893(19) -0.1046(4) 0.42561(10) 0.0300(9) Uani 1 1 d . . . . .
H52A H 0.074660 -0.162062 0.427367 0.045 Uiso 1 1 calc R U . . .
H52B H 0.145097 -0.148257 0.433628 0.045 Uiso 1 1 calc R U . . .
H52C H 0.113505 -0.080807 0.403057 0.045 Uiso 1 1 calc R U . . .
N52 N 0.09939(14) 0.0095(3) 0.44447(8) 0.0234(7) Uani 1 1 d . . . . .
C53 C 0.04314(17) 0.0756(5) 0.43724(10) 0.0292(9) Uani 1 1 d . . . . .
H53A H 0.037106 0.083150 0.413902 0.044 Uiso 1 1 calc R U . . .
H53B H 0.044377 0.161209 0.446870 0.044 Uiso 1 1 calc R U . . .
H53C H 0.010203 0.026664 0.446093 0.044 Uiso 1 1 calc R U . . .
N53 N 0.12415(13) 0.1357(3) 0.48914(7) 0.0196(7) Uani 1 1 d . . . . .
C54 C 0.16659(18) 0.2207(4) 0.50529(10) 0.0249(8) Uani 1 1 d . . . . .
H54A H 0.145341 0.293612 0.514346 0.037 Uiso 1 1 calc R U . . .
H54B H 0.195267 0.251793 0.489836 0.037 Uiso 1 1 calc R U . . .
H54C H 0.187803 0.174144 0.522598 0.037 Uiso 1 1 calc R U . . .
N54 N 0.29881(13) -0.1062(3) 0.46292(7) 0.0146(6) Uani 1 1 d . . . . .
C55 C 0.07214(17) 0.1043(4) 0.50779(10) 0.0268(9) Uani 1 1 d . . . . .
H55A H 0.044548 0.177100 0.507415 0.040 Uiso 1 1 calc R U . . .
H55B H 0.084868 0.085734 0.530033 0.040 Uiso 1 1 calc R U . . .
H55C H 0.052073 0.029079 0.498430 0.040 Uiso 1 1 calc R U . . .
C56 C 0.22765(16) 0.0231(3) 0.43336(9) 0.0169(7) Uani 1 1 d . . . . .
C57 C 0.21034(17) 0.0808(4) 0.40474(9) 0.0200(8) Uani 1 1 d . . . . .
H57 H 0.174988 0.130877 0.403816 0.024 Uiso 1 1 calc R U . . .
C58 C 0.24360(19) 0.0674(4) 0.37693(9) 0.0243(8) Uani 1 1 d . . . . .
H58 H 0.229901 0.106959 0.357528 0.029 Uiso 1 1 calc R U . . .
C59 C 0.29553(18) -0.0020(4) 0.37734(10) 0.0250(9) Uani 1 1 d . . . . .
H59 H 0.317785 -0.010061 0.358423 0.030 Uiso 1 1 calc R U . . .
C60 C 0.31558(17) -0.0613(3) 0.40626(9) 0.0193(8) Uani 1 1 d . . . . .
C61 C 0.28198(15) -0.0505(3) 0.43411(9) 0.0152(7) Uani 1 1 d . . . . .
C62 C 0.37005(17) -0.1315(4) 0.40903(10) 0.0217(8) Uani 1 1 d . . . . .
H62 H 0.394928 -0.139372 0.391098 0.026 Uiso 1 1 calc R U . . .
C63 C 0.38607(16) -0.1872(4) 0.43760(10) 0.0223(8) Uani 1 1 d . . . . .
H63 H 0.422044 -0.234900 0.439495 0.027 Uiso 1 1 calc R U . . .
C64 C 0.34946(15) -0.1744(3) 0.46452(9) 0.0165(7) Uani 1 1 d . . . . .
C65 C 0.36659(16) -0.2372(4) 0.49539(9) 0.0213(8) Uani 1 1 d . . . . .
H65A H 0.377291 -0.326704 0.491405 0.032 Uiso 1 1 calc R U . . .
H65B H 0.332965 -0.234103 0.509816 0.032 Uiso 1 1 calc R U . . .
H65C H 0.400823 -0.192452 0.505346 0.032 Uiso 1 1 calc R U . . .
P1 P 0.48823(5) -0.02640(11) 0.33350(3) 0.0283(3) Uani 1 1 d . . . . .
F1 F 0.48324(14) 0.0911(3) 0.30871(8) 0.0543(8) Uani 1 1 d . . . . .
F2 F 0.55763(12) -0.0014(3) 0.33922(9) 0.0531(8) Uani 1 1 d . . . . .
F3 F 0.47501(15) 0.0722(3) 0.36177(8) 0.0543(8) Uani 1 1 d . . . . .
F4 F 0.49176(11) -0.1472(3) 0.35748(6) 0.0347(6) Uani 1 1 d . . . . .
F5 F 0.41828(12) -0.0492(3) 0.32804(7) 0.0414(7) Uani 1 1 d . . . . .
F6 F 0.50025(14) -0.1211(3) 0.30397(7) 0.0501(8) Uani 1 1 d . . . . .


_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 N8 1.994(3) . ?
Cu1 N4 1.994(3) . ?
Cu1 N1 2.091(3) . ?
Cu1 N5 2.097(3) . ?
N1 C1 1.325(5) . ?
N1 C13 1.383(5) . ?
N2 C1 1.366(6) . ?
N2 C2 1.442(6) . ?
N2 C3 1.462(5) . ?
P2 F7 1.599(2) 5_666 ?
P2 F7 1.599(2) . ?
P2 F9 1.606(2) . ?
P2 F9 1.606(2) 5_666 ?
P2 F8 1.607(3) . ?
P2 F8 1.607(3) 5_666 ?
Cu2 N54 2.007(3) 2_556 ?
Cu2 N54 2.007(3) . ?
Cu2 N51 2.101(3) 2_556 ?
Cu2 N51 2.101(3) . ?
N3 C1 1.357(5) . ?
N3 C5 1.440(7) . ?
N3 C4 1.473(6) . ?
N4 C6 1.332(5) . ?
N4 C14 1.372(5) . ?
N5 C16 1.330(5) . ?
N5 C28 1.390(5) . ?
N6 C16 1.362(5) . ?
N6 C17 1.447(6) . ?
N6 C18 1.458(6) . ?
N7 C16 1.361(6) . ?
N7 C20 1.429(7) . ?
N7 C19 1.460(6) . ?
N8 C21 1.333(5) . ?
N8 C29 1.370(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.418(5) . ?
C6 C15 1.494(6) . ?
C7 C8 1.351(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(6) . ?
C9 C14 1.418(5) . ?
C10 C11 1.384(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.434(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.416(5) . ?
C21 C30 1.485(6) . ?
C22 C23 1.364(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.420(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(6) . ?
C24 C29 1.416(5) . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.436(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 N51 1.321(5) . ?
C51 N52 1.364(5) . ?
C51 N53 1.367(5) . ?
N51 C56 1.393(5) . ?
C52 N52 1.447(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N52 C53 1.462(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N53 C54 1.451(5) . ?
N53 C55 1.460(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N54 C64 1.341(5) . ?
N54 C61 1.375(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.380(5) . ?
C56 C61 1.441(5) . ?
C57 C58 1.405(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.372(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.415(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.408(5) . ?
C60 C62 1.427(5) . ?
C62 C63 1.362(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.417(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.483(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
P1 F2 1.590(3) . ?
P1 F5 1.597(3) . ?
P1 F3 1.599(3) . ?
P1 F1 1.605(3) . ?
P1 F6 1.608(3) . ?
P1 F4 1.609(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cu1 N4 149.91(13) . . ?
N8 Cu1 N1 111.68(13) . . ?
N4 Cu1 N1 81.69(13) . . ?
N8 Cu1 N5 81.55(12) . . ?
N4 Cu1 N5 113.16(13) . . ?
N1 Cu1 N5 125.99(14) . . ?
C1 N1 C13 122.8(3) . . ?
C1 N1 Cu1 123.9(3) . . ?
C13 N1 Cu1 110.8(2) . . ?
C1 N2 C2 122.3(3) . . ?
C1 N2 C3 121.9(4) . . ?
C2 N2 C3 114.4(4) . . ?
F7 P2 F7 180.0 5_666 . ?
F7 P2 F9 89.56(13) 5_666 . ?
F7 P2 F9 90.44(13) . . ?
F7 P2 F9 90.44(13) 5_666 5_666 ?
F7 P2 F9 89.56(13) . 5_666 ?
F9 P2 F9 180.0 . 5_666 ?
F7 P2 F8 89.81(15) 5_666 . ?
F7 P2 F8 90.19(15) . . ?
F9 P2 F8 90.47(13) . . ?
F9 P2 F8 89.53(13) 5_666 . ?
F7 P2 F8 90.19(15) 5_666 5_666 ?
F7 P2 F8 89.80(15) . 5_666 ?
F9 P2 F8 89.53(13) . 5_666 ?
F9 P2 F8 90.46(13) 5_666 5_666 ?
F8 P2 F8 180.0 . 5_666 ?
N54 Cu2 N54 146.46(17) 2_556 . ?
N54 Cu2 N51 81.31(12) 2_556 2_556 ?
N54 Cu2 N51 114.01(12) . 2_556 ?
N54 Cu2 N51 114.01(12) 2_556 . ?
N54 Cu2 N51 81.31(12) . . ?
N51 Cu2 N51 127.38(17) 2_556 . ?
C1 N3 C5 122.5(4) . . ?
C1 N3 C4 122.5(4) . . ?
C5 N3 C4 114.4(4) . . ?
C6 N4 C14 118.9(3) . . ?
C6 N4 Cu1 126.2(3) . . ?
C14 N4 Cu1 113.5(2) . . ?
C16 N5 C28 121.3(3) . . ?
C16 N5 Cu1 123.7(3) . . ?
C28 N5 Cu1 110.4(2) . . ?
C16 N6 C17 120.0(4) . . ?
C16 N6 C18 122.6(4) . . ?
C17 N6 C18 115.1(4) . . ?
C16 N7 C20 122.8(4) . . ?
C16 N7 C19 120.7(5) . . ?
C20 N7 C19 115.5(4) . . ?
C21 N8 C29 118.8(3) . . ?
C21 N8 Cu1 126.4(3) . . ?
C29 N8 Cu1 113.7(2) . . ?
N1 C1 N3 124.0(4) . . ?
N1 C1 N2 119.5(4) . . ?
N3 C1 N2 116.4(4) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C7 121.7(4) . . ?
N4 C6 C15 117.7(3) . . ?
C7 C6 C15 120.5(4) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C14 120.3(4) . . ?
C10 C9 C8 122.9(4) . . ?
C14 C9 C8 116.8(4) . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
N1 C13 C12 126.7(4) . . ?
N1 C13 C14 116.1(3) . . ?
C12 C13 C14 116.9(4) . . ?
N4 C14 C9 122.3(4) . . ?
N4 C14 C13 117.0(3) . . ?
C9 C14 C13 120.7(4) . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 N7 124.8(4) . . ?
N5 C16 N6 117.7(4) . . ?
N7 C16 N6 117.4(4) . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 C22 121.5(4) . . ?
N8 C21 C30 117.6(3) . . ?
C22 C21 C30 120.8(3) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C29 119.8(4) . . ?
C25 C24 C23 123.3(4) . . ?
C29 C24 C23 116.8(4) . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 N5 125.3(4) . . ?
C27 C28 C29 118.1(4) . . ?
N5 C28 C29 116.2(3) . . ?
N8 C29 C24 122.9(3) . . ?
N8 C29 C28 116.9(3) . . ?
C24 C29 C28 120.2(3) . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N51 C51 N52 125.2(3) . . ?
N51 C51 N53 117.6(3) . . ?
N52 C51 N53 117.3(3) . . ?
C51 N51 C56 122.3(3) . . ?
C51 N51 Cu2 121.9(2) . . ?
C56 N51 Cu2 111.0(2) . . ?
N52 C52 H52A 109.5 . . ?
N52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N52 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 N52 C52 122.4(3) . . ?
C51 N52 C53 122.4(3) . . ?
C52 N52 C53 114.8(3) . . ?
N52 C53 H53A 109.5 . . ?
N52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 N53 C54 119.5(3) . . ?
C51 N53 C55 122.2(3) . . ?
C54 N53 C55 114.5(3) . . ?
N53 C54 H54A 109.5 . . ?
N53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C64 N54 C61 118.4(3) . . ?
C64 N54 Cu2 126.7(3) . . ?
C61 N54 Cu2 114.1(2) . . ?
N53 C55 H55A 109.5 . . ?
N53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N51 125.9(3) . . ?
C57 C56 C61 117.8(3) . . ?
N51 C56 C61 116.0(3) . . ?
C56 C57 C58 121.7(3) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C59 C58 C57 121.1(4) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 119.2(4) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C61 C60 C59 120.1(3) . . ?
C61 C60 C62 117.0(3) . . ?
C59 C60 C62 122.8(3) . . ?
N54 C61 C60 123.0(3) . . ?
N54 C61 C56 116.9(3) . . ?
C60 C61 C56 120.0(3) . . ?
C63 C62 C60 119.4(3) . . ?
C63 C62 H62 120.3 . . ?
C60 C62 H62 120.3 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
N54 C64 C63 121.5(3) . . ?
N54 C64 C65 118.3(3) . . ?
C63 C64 C65 120.2(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
F2 P1 F5 179.04(19) . . ?
F2 P1 F3 89.32(18) . . ?
F5 P1 F3 89.79(17) . . ?
F2 P1 F1 91.07(18) . . ?
F5 P1 F1 88.55(16) . . ?
F3 P1 F1 88.30(19) . . ?
F2 P1 F6 91.59(18) . . ?
F5 P1 F6 89.28(17) . . ?
F3 P1 F6 177.47(18) . . ?
F1 P1 F6 89.32(18) . . ?
F2 P1 F4 90.42(16) . . ?
F5 P1 F4 89.99(15) . . ?
F3 P1 F4 93.13(17) . . ?
F1 P1 F4 177.95(18) . . ?
F6 P1 F4 89.22(16) . . ?

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
C13 N1 C1 N3 32.8(6) . . . . ?
Cu1 N1 C1 N3 -127.3(4) . . . . ?
C13 N1 C1 N2 -150.5(4) . . . . ?
Cu1 N1 C1 N2 49.5(5) . . . . ?
C5 N3 C1 N1 29.3(7) . . . . ?
C4 N3 C1 N1 -141.4(5) . . . . ?
C5 N3 C1 N2 -147.5(5) . . . . ?
C4 N3 C1 N2 41.8(7) . . . . ?
C2 N2 C1 N1 22.1(6) . . . . ?
C3 N2 C1 N1 -144.0(4) . . . . ?
C2 N2 C1 N3 -160.9(4) . . . . ?
C3 N2 C1 N3 33.0(6) . . . . ?
C14 N4 C6 C7 3.6(6) . . . . ?
Cu1 N4 C6 C7 -161.8(3) . . . . ?
C14 N4 C6 C15 -174.6(4) . . . . ?
Cu1 N4 C6 C15 19.9(5) . . . . ?
N4 C6 C7 C8 -3.8(6) . . . . ?
C15 C6 C7 C8 174.4(4) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C7 C8 C9 C10 -176.9(4) . . . . ?
C7 C8 C9 C14 4.0(6) . . . . ?
C14 C9 C10 C11 1.3(7) . . . . ?
C8 C9 C10 C11 -177.8(4) . . . . ?
C9 C10 C11 C12 2.3(8) . . . . ?
C10 C11 C12 C13 -2.6(8) . . . . ?
C1 N1 C13 C12 21.9(7) . . . . ?
Cu1 N1 C13 C12 -175.7(4) . . . . ?
C1 N1 C13 C14 -164.4(4) . . . . ?
Cu1 N1 C13 C14 -2.1(4) . . . . ?
C11 C12 C13 N1 172.9(4) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C6 N4 C14 C9 0.5(6) . . . . ?
Cu1 N4 C14 C9 167.7(3) . . . . ?
C6 N4 C14 C13 -178.3(4) . . . . ?
Cu1 N4 C14 C13 -11.0(4) . . . . ?
C10 C9 C14 N4 176.6(4) . . . . ?
C8 C9 C14 N4 -4.3(6) . . . . ?
C10 C9 C14 C13 -4.6(6) . . . . ?
C8 C9 C14 C13 174.5(4) . . . . ?
N1 C13 C14 N4 8.8(5) . . . . ?
C12 C13 C14 N4 -177.0(4) . . . . ?
N1 C13 C14 C9 -170.0(4) . . . . ?
C12 C13 C14 C9 4.2(6) . . . . ?
C28 N5 C16 N7 35.2(7) . . . . ?
Cu1 N5 C16 N7 -118.3(4) . . . . ?
C28 N5 C16 N6 -147.3(4) . . . . ?
Cu1 N5 C16 N6 59.1(5) . . . . ?
C20 N7 C16 N5 23.8(7) . . . . ?
C19 N7 C16 N5 -144.3(5) . . . . ?
C20 N7 C16 N6 -153.6(5) . . . . ?
C19 N7 C16 N6 38.2(7) . . . . ?
C17 N6 C16 N5 19.3(6) . . . . ?
C18 N6 C16 N5 -142.7(4) . . . . ?
C17 N6 C16 N7 -163.1(4) . . . . ?
C18 N6 C16 N7 34.9(6) . . . . ?
C29 N8 C21 C22 1.8(5) . . . . ?
Cu1 N8 C21 C22 -165.2(3) . . . . ?
C29 N8 C21 C30 -178.8(4) . . . . ?
Cu1 N8 C21 C30 14.2(5) . . . . ?
N8 C21 C22 C23 -0.7(6) . . . . ?
C30 C21 C22 C23 179.9(4) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 C25 179.5(4) . . . . ?
C22 C23 C24 C29 0.7(6) . . . . ?
C29 C24 C25 C26 -1.2(7) . . . . ?
C23 C24 C25 C26 -179.9(5) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C25 C26 C27 C28 0.4(9) . . . . ?
C26 C27 C28 N5 171.5(5) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C16 N5 C28 C27 33.2(7) . . . . ?
Cu1 N5 C28 C27 -170.1(4) . . . . ?
C16 N5 C28 C29 -154.5(4) . . . . ?
Cu1 N5 C28 C29 2.2(5) . . . . ?
C21 N8 C29 C24 -1.7(5) . . . . ?
Cu1 N8 C29 C24 166.9(3) . . . . ?
C21 N8 C29 C28 179.1(3) . . . . ?
Cu1 N8 C29 C28 -12.3(4) . . . . ?
C25 C24 C29 N8 -178.4(4) . . . . ?
C23 C24 C29 N8 0.5(6) . . . . ?
C25 C24 C29 C28 0.8(6) . . . . ?
C23 C24 C29 C28 179.6(4) . . . . ?
C27 C28 C29 N8 179.4(4) . . . . ?
N5 C28 C29 N8 6.5(5) . . . . ?
C27 C28 C29 C24 0.2(6) . . . . ?
N5 C28 C29 C24 -172.8(4) . . . . ?
N52 C51 N51 C56 34.9(6) . . . . ?
N53 C51 N51 C56 -146.6(3) . . . . ?
N52 C51 N51 Cu2 -118.3(4) . . . . ?
N53 C51 N51 Cu2 60.2(4) . . . . ?
N51 C51 N52 C52 21.4(6) . . . . ?
N53 C51 N52 C52 -157.1(4) . . . . ?
N51 C51 N52 C53 -150.6(4) . . . . ?
N53 C51 N52 C53 30.9(5) . . . . ?
N51 C51 N53 C54 19.4(5) . . . . ?
N52 C51 N53 C54 -162.0(3) . . . . ?
N51 C51 N53 C55 -137.4(4) . . . . ?
N52 C51 N53 C55 41.2(5) . . . . ?
C51 N51 C56 C57 31.5(6) . . . . ?
Cu2 N51 C56 C57 -172.7(3) . . . . ?
C51 N51 C56 C61 -154.5(3) . . . . ?
Cu2 N51 C56 C61 1.3(4) . . . . ?
N51 C56 C57 C58 174.9(4) . . . . ?
C61 C56 C57 C58 1.0(6) . . . . ?
C56 C57 C58 C59 -1.3(6) . . . . ?
C57 C58 C59 C60 0.3(6) . . . . ?
C58 C59 C60 C61 0.9(6) . . . . ?
C58 C59 C60 C62 -177.9(4) . . . . ?
C64 N54 C61 C60 -0.3(5) . . . . ?
Cu2 N54 C61 C60 170.3(3) . . . . ?
C64 N54 C61 C56 -179.3(3) . . . . ?
Cu2 N54 C61 C56 -8.8(4) . . . . ?
C59 C60 C61 N54 179.7(3) . . . . ?
C62 C60 C61 N54 -1.4(5) . . . . ?
C59 C60 C61 C56 -1.2(5) . . . . ?
C62 C60 C61 C56 177.6(3) . . . . ?
C57 C56 C61 N54 179.4(3) . . . . ?
N51 C56 C61 N54 4.9(5) . . . . ?
C57 C56 C61 C60 0.3(5) . . . . ?
N51 C56 C61 C60 -174.2(3) . . . . ?
C61 C60 C62 C63 1.9(5) . . . . ?
C59 C60 C62 C63 -179.3(4) . . . . ?
C60 C62 C63 C64 -0.8(6) . . . . ?
C61 N54 C64 C63 1.5(5) . . . . ?
Cu2 N54 C64 C63 -167.7(3) . . . . ?
C61 N54 C64 C65 -178.3(3) . . . . ?
Cu2 N54 C64 C65 12.5(5) . . . . ?
C62 C63 C64 N54 -1.0(6) . . . . ?
C62 C63 C64 C65 178.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 N3 0.95 2.53 3.009(7) 111.2 . yes
C17 H17A F5 0.98 2.44 3.277(5) 143.1 1_565 yes
C30 H30A F2 0.98 2.40 3.380(6) 173.4 6 yes
C54 H54A F7 0.98 2.52 3.421(5) 152.0 6_565 yes
C65 H65A F7 0.98 2.49 3.436(5) 163.0 5_656 yes

_refine_diff_density_max         3.597
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_L6
_database_code_depnum_ccdc_archive 'CCDC 2132920'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H23 N5'
_chemical_formula_sum            'C16 H23 N5'
_chemical_formula_weight         285.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.194(3)
_cell_length_b                   11.576(2)
_cell_length_c                   8.9945(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1582.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40225
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      33.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5544
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   
;
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;


_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 2472 frames, detector distance = 60 mm
;

_diffrn_reflns_number            28900
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         33.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5975
_reflns_number_gt                5643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     0.927
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXT
_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 1.77, Darmstadt 2016
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+0.3424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2480 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5975
_refine_ls_number_parameters     196
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.53162(8) 0.68118(10) 0.20268(13) 0.0168(2) Uani 1 1 d . . . . .
C1 C 0.58995(9) 0.60132(11) 0.22809(15) 0.0156(2) Uani 1 1 d . . . . .
N2 N 0.66499(8) 0.59884(10) 0.14217(14) 0.0175(2) Uani 1 1 d . . . . .
C2 C 0.68592(10) 0.69808(13) 0.05160(17) 0.0207(2) Uani 1 1 d . . . . .
H2A H 0.749205 0.699001 0.030629 0.031 Uiso 1 1 calc R U . . .
H2B H 0.669583 0.768782 0.104794 0.031 Uiso 1 1 calc R U . . .
H2C H 0.653160 0.693814 -0.042099 0.031 Uiso 1 1 calc R U . . .
N3 N 0.58243(8) 0.51069(10) 0.32645(15) 0.0194(2) Uani 1 1 d . . . . .
C3 C 0.70304(11) 0.49044(14) 0.0920(2) 0.0262(3) Uani 1 1 d . . . . .
H3A H 0.699304 0.485852 -0.016618 0.039 Uiso 1 1 calc R U . . .
H3B H 0.670595 0.425807 0.136133 0.039 Uiso 1 1 calc R U . . .
H3C H 0.764863 0.486576 0.122634 0.039 Uiso 1 1 calc R U . . .
C6 C 0.61619(9) 0.77753(13) 0.62034(16) 0.0187(2) Uani 1 1 d . . . . .
H6 H 0.676258 0.765862 0.645513 0.022 Uiso 1 1 calc R U . . .
N5 N 0.41602(8) 0.90061(10) 0.79745(13) 0.0178(2) Uani 1 1 d . . . . .
C5 C 0.49666(11) 0.47558(13) 0.3811(2) 0.0251(3) Uani 1 1 d . . . . .
H5A H 0.452052 0.490990 0.304964 0.038 Uiso 1 1 calc R U . . .
H5B H 0.482510 0.519219 0.471366 0.038 Uiso 1 1 calc R U . . .
H5C H 0.497490 0.392804 0.403943 0.038 Uiso 1 1 calc R U . . .
N4 N 0.59034(8) 0.74408(10) 0.48702(13) 0.0170(2) Uani 1 1 d . . . . .
C4 C 0.65576(12) 0.47474(15) 0.4189(2) 0.0279(3) Uani 1 1 d . . . . .
H4A H 0.662777 0.390745 0.412234 0.042 Uiso 1 1 calc R U . . .
H4B H 0.644293 0.496613 0.522310 0.042 Uiso 1 1 calc R U . . .
H4C H 0.709730 0.512592 0.384415 0.042 Uiso 1 1 calc R U . . .
C7 C 0.56181(9) 0.82910(12) 0.72805(15) 0.0179(2) Uani 1 1 d . . . . .
H7 H 0.585386 0.851355 0.821583 0.021 Uiso 1 1 calc R U . . .
C8 C 0.47378(9) 0.84718(11) 0.69683(14) 0.0151(2) Uani 1 1 d . . . . .
C9 C 0.44100(9) 0.80545(11) 0.55682(15) 0.0144(2) Uani 1 1 d . . . . .
C10 C 0.35052(9) 0.80904(11) 0.51870(16) 0.0170(2) Uani 1 1 d . . . . .
H10 H 0.308706 0.837446 0.588190 0.020 Uiso 1 1 calc R U . . .
C11 C 0.32327(9) 0.77150(12) 0.38141(17) 0.0189(2) Uani 1 1 d . . . . .
H11 H 0.262550 0.774069 0.356439 0.023 Uiso 1 1 calc R U . . .
C12 C 0.38440(9) 0.72933(12) 0.27754(16) 0.0184(2) Uani 1 1 d . . . . .
H12 H 0.364483 0.707585 0.181413 0.022 Uiso 1 1 calc R U . . .
C13 C 0.47313(8) 0.71859(11) 0.31165(14) 0.0154(2) Uani 1 1 d . . . . .
C14 C 0.50272(9) 0.75648(11) 0.45545(14) 0.0145(2) Uani 1 1 d . . . . .
C15 C 0.44912(12) 0.91265(15) 0.94943(17) 0.0247(3) Uani 1 1 d . . . . .
H15A H 0.472365 0.838288 0.983617 0.037 Uiso 1 1 calc R U . . .
H15B H 0.401074 0.937096 1.014957 0.037 Uiso 1 1 calc R U . . .
H15C H 0.496094 0.970646 0.951492 0.037 Uiso 1 1 calc R U . . .
C16 C 0.37868(11) 1.01110(13) 0.74565(18) 0.0243(3) Uani 1 1 d . . . . .
H16A H 0.362001 1.004238 0.640773 0.036 Uiso 1 1 calc R U . . .
H16B H 0.422679 1.072396 0.756771 0.036 Uiso 1 1 calc R U . . .
H16C H 0.326554 1.030084 0.804982 0.036 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
N1 C1 1.3009(17) . ?
N1 C13 1.3921(17) . ?
C1 N3 1.3772(17) . ?
C1 N2 1.3777(18) . ?
N2 C2 1.4438(18) . ?
N2 C3 1.4534(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C4 1.451(2) . ?
N3 C5 1.451(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 N4 1.3199(18) . ?
C6 C7 1.4063(19) . ?
C6 H6 0.9500 . ?
N5 C8 1.4042(17) . ?
N5 C15 1.463(2) . ?
N5 C16 1.4747(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N4 C14 1.3688(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C8 1.3826(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.4378(18) . ?
C9 C10 1.4174(18) . ?
C9 C14 1.4255(18) . ?
C10 C11 1.373(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3882(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.4379(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C1 N1 C13 122.16(12) . . ?
N1 C1 N3 126.71(13) . . ?
N1 C1 N2 118.69(12) . . ?
N3 C1 N2 114.40(12) . . ?
C1 N2 C2 118.82(12) . . ?
C1 N2 C3 121.42(12) . . ?
C2 N2 C3 115.10(12) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N3 C4 121.52(12) . . ?
C1 N3 C5 120.37(12) . . ?
C4 N3 C5 114.54(13) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C6 C7 125.14(13) . . ?
N4 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
C8 N5 C15 115.42(12) . . ?
C8 N5 C16 114.76(11) . . ?
C15 N5 C16 110.17(12) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 N4 C14 116.56(12) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C7 C6 119.52(12) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 N5 122.71(12) . . ?
C7 C8 C9 117.52(12) . . ?
N5 C8 C9 119.73(12) . . ?
C10 C9 C14 119.67(12) . . ?
C10 C9 C8 122.55(12) . . ?
C14 C9 C8 117.77(12) . . ?
C11 C10 C9 120.05(12) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.58(13) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 121.75(13) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 N1 119.49(12) . . ?
C12 C13 C14 118.37(12) . . ?
N1 C13 C14 121.91(12) . . ?
N4 C14 C9 123.29(12) . . ?
N4 C14 C13 117.30(11) . . ?
C9 C14 C13 119.41(12) . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C13 N1 C1 N3 30.2(2) . . . . ?
C13 N1 C1 N2 -155.21(13) . . . . ?
N1 C1 N2 C2 13.89(19) . . . . ?
N3 C1 N2 C2 -170.89(12) . . . . ?
N1 C1 N2 C3 -140.75(15) . . . . ?
N3 C1 N2 C3 34.47(19) . . . . ?
N1 C1 N3 C4 -138.91(16) . . . . ?
N2 C1 N3 C4 46.32(19) . . . . ?
N1 C1 N3 C5 18.6(2) . . . . ?
N2 C1 N3 C5 -156.16(13) . . . . ?
C7 C6 N4 C14 -3.1(2) . . . . ?
N4 C6 C7 C8 0.4(2) . . . . ?
C6 C7 C8 N5 -178.45(13) . . . . ?
C6 C7 C8 C9 3.58(19) . . . . ?
C15 N5 C8 C7 -13.23(19) . . . . ?
C16 N5 C8 C7 116.53(15) . . . . ?
C15 N5 C8 C9 164.69(12) . . . . ?
C16 N5 C8 C9 -65.55(16) . . . . ?
C7 C8 C9 C10 173.81(12) . . . . ?
N5 C8 C9 C10 -4.22(19) . . . . ?
C7 C8 C9 C14 -4.72(17) . . . . ?
N5 C8 C9 C14 177.25(12) . . . . ?
C14 C9 C10 C11 -3.7(2) . . . . ?
C8 C9 C10 C11 177.83(12) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 C13 3.2(2) . . . . ?
C11 C12 C13 N1 -177.16(13) . . . . ?
C11 C12 C13 C14 -2.6(2) . . . . ?
C1 N1 C13 C12 -132.94(14) . . . . ?
C1 N1 C13 C14 52.69(19) . . . . ?
C6 N4 C14 C9 1.65(19) . . . . ?
C6 N4 C14 C13 -178.94(12) . . . . ?
C10 C9 C14 N4 -176.38(12) . . . . ?
C8 C9 C14 N4 2.20(18) . . . . ?
C10 C9 C14 C13 4.23(18) . . . . ?
C8 C9 C14 C13 -177.20(11) . . . . ?
C12 C13 C14 N4 179.43(12) . . . . ?
N1 C13 C14 N4 -6.13(18) . . . . ?
C12 C13 C14 C9 -1.14(18) . . . . ?
N1 C13 C14 C9 173.30(12) . . . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_C4b
_database_code_depnum_ccdc_archive 'CCDC 2132924'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H40 Cu F3 N8 O3 S, C F3 O3 S'
_chemical_formula_sum            'C32 H40 Cu F6 N8 O6 S2'
_chemical_formula_weight         874.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.318(2)
_cell_length_b                   12.507(3)
_cell_length_c                   16.034(3)
_cell_angle_alpha                98.43(3)
_cell_angle_beta                 95.28(3)
_cell_angle_gamma                113.19(3)
_cell_volume                     1855.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3918
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.88

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.787
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18374
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.006
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             6766
_reflns_number_gt                4144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1346P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6766
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.2260
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.72221(6) 0.36452(5) 0.20972(4) 0.0213(2) Uani 1 1 d . . . . .
S1 S 0.87833(15) 0.26647(12) -0.00510(9) 0.0275(4) Uani 1 1 d . . . . .
F1 F 0.9906(4) 0.1120(3) -0.0186(3) 0.0460(10) Uani 1 1 d . . . . .
O1 O 0.7782(4) 0.1950(4) -0.0813(3) 0.0385(11) Uani 1 1 d . . . . .
N1 N 0.7315(4) 0.5286(3) 0.2473(3) 0.0224(11) Uani 1 1 d . . . . .
C1 C 0.8402(5) 0.6198(4) 0.3000(4) 0.0232(13) Uani 1 1 d . . . . .
S2 S 0.35954(14) 0.18105(12) 0.53172(10) 0.0313(4) Uani 1 1 d . . . . .
F2 F 0.8201(4) 0.0708(3) 0.0551(3) 0.0503(11) Uani 1 1 d . . . . .
O2 O 1.0123(4) 0.3520(3) -0.0189(3) 0.0337(11) Uani 1 1 d . . . . .
N2 N 0.9020(5) 0.7318(4) 0.2843(3) 0.0242(11) Uani 1 1 d . . . . .
C2 C 0.8978(6) 0.7542(5) 0.1971(4) 0.0283(14) Uani 1 1 d . . . . .
H2A H 0.862299 0.678616 0.156064 0.042 Uiso 1 1 calc R U . . .
H2B H 0.994240 0.805065 0.189103 0.042 Uiso 1 1 calc R U . . .
H2C H 0.834055 0.793767 0.187822 0.042 Uiso 1 1 calc R U . . .
F3 F 1.0262(4) 0.2104(3) 0.1094(2) 0.0435(10) Uani 1 1 d . . . . .
O3 O 0.8156(4) 0.3073(4) 0.0624(3) 0.0337(10) Uani 1 1 d . . . . .
N3 N 0.8958(4) 0.5987(4) 0.3720(3) 0.0252(12) Uani 1 1 d . . . . .
C3 C 0.9667(6) 0.8374(5) 0.3536(4) 0.0308(15) Uani 1 1 d . . . . .
H3A H 1.070025 0.875346 0.354109 0.046 Uiso 1 1 calc R U . . .
H3B H 0.948545 0.813793 0.408456 0.046 Uiso 1 1 calc R U . . .
H3C H 0.924632 0.893449 0.344247 0.046 Uiso 1 1 calc R U . . .
F4 F 0.5951(4) 0.2742(4) 0.4667(3) 0.0651(14) Uani 1 1 d . . . . .
O4 O 0.3460(5) 0.2917(4) 0.5347(4) 0.0558(16) Uani 1 1 d . . . . .
N4 N 0.5576(4) 0.3462(3) 0.1263(3) 0.0218(11) Uani 1 1 d . . . . .
C4 C 1.0502(5) 0.6531(5) 0.4050(4) 0.0296(15) Uani 1 1 d . . . . .
H4A H 1.083433 0.590604 0.410205 0.044 Uiso 1 1 calc R U . . .
H4B H 1.068550 0.704075 0.461228 0.044 Uiso 1 1 calc R U . . .
H4C H 1.101383 0.700798 0.365490 0.044 Uiso 1 1 calc R U . . .
F5 F 0.5819(4) 0.1279(3) 0.5251(2) 0.0435(10) Uani 1 1 d . . . . .
O5 O 0.3381(4) 0.1340(4) 0.6089(3) 0.0370(11) Uani 1 1 d . . . . .
N5 N 0.6599(4) 0.2201(4) 0.2619(3) 0.0206(11) Uani 1 1 d . . . . .
C5 C 0.8071(6) 0.5112(5) 0.4168(4) 0.0298(15) Uani 1 1 d . . . . .
H5A H 0.707012 0.498018 0.401893 0.045 Uiso 1 1 calc R U . . .
H5B H 0.837988 0.540158 0.478640 0.045 Uiso 1 1 calc R U . . .
H5C H 0.816606 0.436336 0.400192 0.045 Uiso 1 1 calc R U . . .
F6 F 0.6270(4) 0.2966(3) 0.6031(3) 0.0501(11) Uani 1 1 d . . . . .
O6 O 0.2918(5) 0.0980(4) 0.4531(3) 0.0533(15) Uani 1 1 d . . . . .
N6 N 0.5005(5) 0.0161(4) 0.2404(3) 0.0259(12) Uani 1 1 d . . . . .
C6 C 0.4754(5) 0.2508(4) 0.0652(3) 0.0218(13) Uani 1 1 d . . . . .
N7 N 0.4145(5) 0.1608(4) 0.2514(3) 0.0254(12) Uani 1 1 d . . . . .
C7 C 0.3580(5) 0.2509(5) 0.0122(4) 0.0266(14) Uani 1 1 d . . . . .
H7 H 0.301621 0.183451 -0.031234 0.032 Uiso 1 1 calc R U . . .
N8 N 0.9146(4) 0.3786(4) 0.2511(3) 0.0222(11) Uani 1 1 d . . . . .
C8 C 0.3254(5) 0.3453(5) 0.0227(4) 0.0271(15) Uani 1 1 d . . . . .
H8 H 0.244890 0.343673 -0.012195 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4111(5) 0.4471(5) 0.0859(4) 0.0227(13) Uani 1 1 d . . . . .
C10 C 0.3813(5) 0.5497(5) 0.1030(4) 0.0277(15) Uani 1 1 d . . . . .
H10 H 0.304835 0.555035 0.068699 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4630(5) 0.6384(5) 0.1685(4) 0.0267(14) Uani 1 1 d . . . . .
H11 H 0.439950 0.704760 0.181347 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5814(6) 0.6373(4) 0.2188(4) 0.0247(13) Uani 1 1 d . . . . .
H12 H 0.635680 0.702112 0.264672 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6196(5) 0.5429(4) 0.2023(4) 0.0212(13) Uani 1 1 d . . . . .
C14 C 0.5277(5) 0.4449(4) 0.1361(3) 0.0220(13) Uani 1 1 d . . . . .
C15 C 0.5084(6) 0.1425(4) 0.0520(4) 0.0226(13) Uani 1 1 d . . . . .
H15A H 0.537776 0.132501 -0.004028 0.034 Uiso 1 1 calc R U . . .
H15B H 0.422886 0.072123 0.054423 0.034 Uiso 1 1 calc R U . . .
H15C H 0.585864 0.152821 0.096884 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5262(5) 0.1321(4) 0.2522(3) 0.0207(13) Uani 1 1 d . . . . .
C17 C 0.5921(6) -0.0305(4) 0.1982(4) 0.0259(14) Uani 1 1 d . . . . .
H17A H 0.533440 -0.097769 0.151810 0.039 Uiso 1 1 calc R U . . .
H17B H 0.642633 -0.056860 0.239745 0.039 Uiso 1 1 calc R U . . .
H17C H 0.661702 0.031862 0.174751 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3906(6) -0.0685(5) 0.2796(4) 0.0299(15) Uani 1 1 d . . . . .
H18A H 0.309771 -0.121712 0.235167 0.045 Uiso 1 1 calc R U . . .
H18B H 0.357577 -0.024704 0.322015 0.045 Uiso 1 1 calc R U . . .
H18C H 0.431698 -0.115316 0.307559 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2706(5) 0.0791(5) 0.2068(4) 0.0315(15) Uani 1 1 d . . . . .
H19A H 0.231295 0.120728 0.171784 0.047 Uiso 1 1 calc R U . . .
H19B H 0.208634 0.050392 0.248749 0.047 Uiso 1 1 calc R U . . .
H19C H 0.275838 0.011559 0.169912 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4254(6) 0.2732(5) 0.2978(4) 0.0298(14) Uani 1 1 d . . . . .
H20A H 0.392330 0.313605 0.258341 0.045 Uiso 1 1 calc R U . . .
H20B H 0.525151 0.322991 0.323634 0.045 Uiso 1 1 calc R U . . .
H20C H 0.365957 0.259242 0.342770 0.045 Uiso 1 1 calc R U . . .
C21 C 1.0394(5) 0.4564(4) 0.2366(4) 0.0229(13) Uani 1 1 d . . . . .
C22 C 1.1702(6) 0.4601(5) 0.2770(4) 0.0275(14) Uani 1 1 d . . . . .
H22 H 1.258338 0.514678 0.265732 0.033 Uiso 1 1 calc R U . . .
C23 C 1.1707(6) 0.3878(5) 0.3305(4) 0.0285(14) Uani 1 1 d . . . . .
H23 H 1.258776 0.396677 0.361123 0.034 Uiso 1 1 calc R U . . .
C24 C 1.0392(5) 0.2967(5) 0.3422(4) 0.0241(13) Uani 1 1 d . . . . .
C25 C 1.0302(6) 0.2142(5) 0.3935(4) 0.0275(14) Uani 1 1 d . . . . .
H25 H 1.114979 0.214273 0.422235 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8995(6) 0.1331(5) 0.4027(4) 0.0270(14) Uani 1 1 d . . . . .
H26 H 0.893878 0.076209 0.437107 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7718(5) 0.1335(4) 0.3610(3) 0.0226(13) Uani 1 1 d . . . . .
H27 H 0.681922 0.079563 0.370598 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7758(5) 0.2099(4) 0.3072(3) 0.0204(13) Uani 1 1 d . . . . .
C29 C 0.9126(5) 0.2972(4) 0.3000(3) 0.0212(13) Uani 1 1 d . . . . .
C30 C 1.0424(6) 0.5380(5) 0.1772(4) 0.0270(14) Uani 1 1 d . . . . .
H30A H 1.073248 0.513264 0.124559 0.041 Uiso 1 1 calc R U . . .
H30B H 1.109321 0.619173 0.204475 0.041 Uiso 1 1 calc R U . . .
H30C H 0.946492 0.535414 0.163457 0.041 Uiso 1 1 calc R U . . .
C31 C 0.9311(6) 0.1609(5) 0.0383(4) 0.0336(16) Uani 1 1 d . . . . .
C32 C 0.5496(6) 0.2223(5) 0.5315(4) 0.0353(17) Uani 1 1 d . . . . .


_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
Cu01 N8 1.965(5) . ?
Cu01 N4 1.978(4) . ?
Cu01 N5 2.002(4) . ?
Cu01 N1 2.014(5) . ?
S1 O2 1.437(4) . ?
S1 O3 1.441(5) . ?
S1 O1 1.442(4) . ?
S1 C31 1.814(7) . ?
F1 C31 1.348(8) . ?
N1 C1 1.344(6) . ?
N1 C13 1.390(7) . ?
C1 N3 1.349(7) . ?
C1 N2 1.364(6) . ?
S2 O6 1.428(5) . ?
S2 O4 1.439(5) . ?
S2 O5 1.445(4) . ?
S2 C32 1.821(6) . ?
F2 C31 1.335(7) . ?
N2 C2 1.465(7) . ?
N2 C3 1.471(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
F3 C31 1.325(7) . ?
N3 C5 1.454(7) . ?
N3 C4 1.472(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
F4 C32 1.330(7) . ?
N4 C6 1.345(6) . ?
N4 C14 1.377(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
F5 C32 1.340(8) . ?
N5 C16 1.361(6) . ?
N5 C28 1.400(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
F6 C32 1.324(7) . ?
N6 C16 1.349(7) . ?
N6 C17 1.458(8) . ?
N6 C18 1.477(7) . ?
C6 C7 1.415(7) . ?
C6 C15 1.512(8) . ?
N7 C16 1.335(7) . ?
N7 C20 1.448(8) . ?
N7 C19 1.468(6) . ?
C7 C8 1.341(8) . ?
C7 H7 0.9500 . ?
N8 C21 1.339(7) . ?
N8 C29 1.369(7) . ?
C8 C9 1.414(7) . ?
C8 H8 0.9500 . ?
C9 C14 1.397(7) . ?
C9 C10 1.427(8) . ?
C10 C11 1.343(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.430(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.423(8) . ?
C21 C30 1.489(8) . ?
C22 C23 1.336(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.438(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(8) . ?
C24 C29 1.417(7) . ?
C25 C26 1.369(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.424(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.432(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N8 Cu01 N4 157.8(2) . . ?
N8 Cu01 N5 83.31(17) . . ?
N4 Cu01 N5 106.95(16) . . ?
N8 Cu01 N1 104.50(17) . . ?
N4 Cu01 N1 83.19(18) . . ?
N5 Cu01 N1 132.9(2) . . ?
O2 S1 O3 115.7(3) . . ?
O2 S1 O1 115.6(3) . . ?
O3 S1 O1 114.7(3) . . ?
O2 S1 C31 102.3(3) . . ?
O3 S1 C31 102.7(3) . . ?
O1 S1 C31 103.1(3) . . ?
C1 N1 C13 122.3(5) . . ?
C1 N1 Cu01 125.7(4) . . ?
C13 N1 Cu01 111.4(3) . . ?
N1 C1 N3 118.1(5) . . ?
N1 C1 N2 124.5(5) . . ?
N3 C1 N2 117.4(4) . . ?
O6 S2 O4 113.7(3) . . ?
O6 S2 O5 116.2(3) . . ?
O4 S2 O5 114.6(3) . . ?
O6 S2 C32 104.2(3) . . ?
O4 S2 C32 103.5(3) . . ?
O5 S2 C32 102.3(3) . . ?
C1 N2 C2 121.6(4) . . ?
C1 N2 C3 122.1(5) . . ?
C2 N2 C3 116.1(4) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N3 C5 121.3(4) . . ?
C1 N3 C4 122.4(5) . . ?
C5 N3 C4 116.0(4) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 N4 C14 119.4(4) . . ?
C6 N4 Cu01 127.6(4) . . ?
C14 N4 Cu01 113.0(3) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 N5 C28 119.9(4) . . ?
C16 N5 Cu01 127.9(4) . . ?
C28 N5 Cu01 111.9(3) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 N6 C17 122.0(4) . . ?
C16 N6 C18 122.1(5) . . ?
C17 N6 C18 115.3(5) . . ?
N4 C6 C7 120.5(5) . . ?
N4 C6 C15 120.3(5) . . ?
C7 C6 C15 119.2(4) . . ?
C16 N7 C20 122.2(4) . . ?
C16 N7 C19 122.7(5) . . ?
C20 N7 C19 115.1(5) . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C21 N8 C29 120.0(5) . . ?
C21 N8 Cu01 127.4(4) . . ?
C29 N8 Cu01 112.6(3) . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C14 C9 C8 117.9(5) . . ?
C14 C9 C10 118.6(5) . . ?
C8 C9 C10 123.5(5) . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 122.8(6) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 N1 127.1(5) . . ?
C12 C13 C14 116.7(5) . . ?
N1 C13 C14 116.0(5) . . ?
N4 C14 C9 121.6(4) . . ?
N4 C14 C13 116.3(5) . . ?
C9 C14 C13 122.1(5) . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 N6 118.0(4) . . ?
N7 C16 N5 119.0(5) . . ?
N6 C16 N5 122.9(5) . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 C22 120.0(5) . . ?
N8 C21 C30 120.4(5) . . ?
C22 C21 C30 119.6(5) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C29 119.9(5) . . ?
C25 C24 C23 124.5(5) . . ?
C29 C24 C23 115.6(5) . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 121.4(5) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 N5 127.7(5) . . ?
C27 C28 C29 117.9(5) . . ?
N5 C28 C29 114.2(4) . . ?
N8 C29 C24 122.5(4) . . ?
N8 C29 C28 117.3(5) . . ?
C24 C29 C28 120.1(5) . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F3 C31 F2 107.8(5) . . ?
F3 C31 F1 107.1(5) . . ?
F2 C31 F1 106.2(5) . . ?
F3 C31 S1 112.7(4) . . ?
F2 C31 S1 112.4(4) . . ?
F1 C31 S1 110.3(4) . . ?
F6 C32 F4 107.5(5) . . ?
F6 C32 F5 107.0(5) . . ?
F4 C32 F5 106.4(6) . . ?
F6 C32 S2 111.1(5) . . ?
F4 C32 S2 112.5(4) . . ?
F5 C32 S2 112.0(4) . . ?

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
C13 N1 C1 N3 143.8(6) . . . . ?
Cu01 N1 C1 N3 -45.8(7) . . . . ?
C13 N1 C1 N2 -38.6(9) . . . . ?
Cu01 N1 C1 N2 131.8(5) . . . . ?
N1 C1 N2 C2 -24.9(9) . . . . ?
N3 C1 N2 C2 152.7(5) . . . . ?
N1 C1 N2 C3 150.2(6) . . . . ?
N3 C1 N2 C3 -32.1(8) . . . . ?
N1 C1 N3 C5 -32.8(9) . . . . ?
N2 C1 N3 C5 149.4(6) . . . . ?
N1 C1 N3 C4 140.9(6) . . . . ?
N2 C1 N3 C4 -36.9(9) . . . . ?
C14 N4 C6 C7 -1.0(8) . . . . ?
Cu01 N4 C6 C7 177.9(4) . . . . ?
C14 N4 C6 C15 178.6(5) . . . . ?
Cu01 N4 C6 C15 -2.5(8) . . . . ?
N4 C6 C7 C8 -0.9(8) . . . . ?
C15 C6 C7 C8 179.5(5) . . . . ?
C6 C7 C8 C9 1.6(9) . . . . ?
C7 C8 C9 C14 -0.5(8) . . . . ?
C7 C8 C9 C10 -178.0(5) . . . . ?
C14 C9 C10 C11 -2.3(8) . . . . ?
C8 C9 C10 C11 175.2(5) . . . . ?
C9 C10 C11 C12 3.0(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C11 C12 C13 N1 -178.7(5) . . . . ?
C11 C12 C13 C14 -4.1(8) . . . . ?
C1 N1 C13 C12 -17.7(9) . . . . ?
Cu01 N1 C13 C12 170.7(5) . . . . ?
C1 N1 C13 C14 167.7(5) . . . . ?
Cu01 N1 C13 C14 -3.9(6) . . . . ?
C6 N4 C14 C9 2.1(8) . . . . ?
Cu01 N4 C14 C9 -176.9(4) . . . . ?
C6 N4 C14 C13 -179.9(5) . . . . ?
Cu01 N4 C14 C13 1.0(6) . . . . ?
C8 C9 C14 N4 -1.4(8) . . . . ?
C10 C9 C14 N4 176.2(5) . . . . ?
C8 C9 C14 C13 -179.3(5) . . . . ?
C10 C9 C14 C13 -1.6(8) . . . . ?
C12 C13 C14 N4 -173.2(5) . . . . ?
N1 C13 C14 N4 2.0(7) . . . . ?
C12 C13 C14 C9 4.8(8) . . . . ?
N1 C13 C14 C9 179.9(5) . . . . ?
C20 N7 C16 N6 152.5(5) . . . . ?
C19 N7 C16 N6 -24.8(8) . . . . ?
C20 N7 C16 N5 -29.7(8) . . . . ?
C19 N7 C16 N5 153.0(5) . . . . ?
C17 N6 C16 N7 148.3(5) . . . . ?
C18 N6 C16 N7 -40.4(7) . . . . ?
C17 N6 C16 N5 -29.5(8) . . . . ?
C18 N6 C16 N5 141.8(5) . . . . ?
C28 N5 C16 N7 145.5(5) . . . . ?
Cu01 N5 C16 N7 -40.4(7) . . . . ?
C28 N5 C16 N6 -36.7(8) . . . . ?
Cu01 N5 C16 N6 137.3(5) . . . . ?
C29 N8 C21 C22 -4.6(8) . . . . ?
Cu01 N8 C21 C22 175.3(4) . . . . ?
C29 N8 C21 C30 174.4(5) . . . . ?
Cu01 N8 C21 C30 -5.7(8) . . . . ?
N8 C21 C22 C23 -0.9(9) . . . . ?
C30 C21 C22 C23 -179.9(6) . . . . ?
C21 C22 C23 C24 6.1(9) . . . . ?
C22 C23 C24 C25 176.9(6) . . . . ?
C22 C23 C24 C29 -5.6(9) . . . . ?
C29 C24 C25 C26 0.5(9) . . . . ?
C23 C24 C25 C26 177.9(6) . . . . ?
C24 C25 C26 C27 -0.9(9) . . . . ?
C25 C26 C27 C28 3.6(9) . . . . ?
C26 C27 C28 N5 179.8(5) . . . . ?
C26 C27 C28 C29 -5.6(9) . . . . ?
C16 N5 C28 C27 -15.7(9) . . . . ?
Cu01 N5 C28 C27 169.4(5) . . . . ?
C16 N5 C28 C29 169.5(5) . . . . ?
Cu01 N5 C28 C29 -5.4(6) . . . . ?
C21 N8 C29 C24 5.0(8) . . . . ?
Cu01 N8 C29 C24 -174.9(4) . . . . ?
C21 N8 C29 C28 -174.7(5) . . . . ?
Cu01 N8 C29 C28 5.4(6) . . . . ?
C25 C24 C29 N8 177.7(6) . . . . ?
C23 C24 C29 N8 0.1(8) . . . . ?
C25 C24 C29 C28 -2.6(9) . . . . ?
C23 C24 C29 C28 179.8(5) . . . . ?
C27 C28 C29 N8 -175.2(5) . . . . ?
N5 C28 C29 N8 0.1(8) . . . . ?
C27 C28 C29 C24 5.1(8) . . . . ?
N5 C28 C29 C24 -179.6(5) . . . . ?
O2 S1 C31 F3 58.8(5) . . . . ?
O3 S1 C31 F3 -61.4(5) . . . . ?
O1 S1 C31 F3 179.2(5) . . . . ?
O2 S1 C31 F2 -179.2(5) . . . . ?
O3 S1 C31 F2 60.6(5) . . . . ?
O1 S1 C31 F2 -58.8(5) . . . . ?
O2 S1 C31 F1 -60.8(4) . . . . ?
O3 S1 C31 F1 179.0(3) . . . . ?
O1 S1 C31 F1 59.5(4) . . . . ?
O6 S2 C32 F6 -177.6(4) . . . . ?
O4 S2 C32 F6 63.2(5) . . . . ?
O5 S2 C32 F6 -56.2(5) . . . . ?
O6 S2 C32 F4 61.7(5) . . . . ?
O4 S2 C32 F4 -57.4(6) . . . . ?
O5 S2 C32 F4 -176.8(5) . . . . ?
O6 S2 C32 F5 -58.1(5) . . . . ?
O4 S2 C32 F5 -177.2(5) . . . . ?
O5 S2 C32 F5 63.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 O5 0.95 2.57 3.448(7) 153.0 2_666 yes
C15 H15C N5 0.98 2.60 3.406(7) 139.5 . yes
C18 H18A O1 0.98 2.45 3.313(7) 146.3 2_655 yes
C19 H19C O1 0.98 2.58 3.532(8) 164.7 2_655 yes
C27 H27 N6 0.95 2.47 2.943(6) 110.5 . yes

_refine_diff_density_max         2.360
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.179

####################################################################### 
# 
# 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_C3b
_database_code_depnum_ccdc_archive 'CCDC 2132922'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 Cu N8, C F3 O3 S'
_chemical_formula_sum            'C31 H40 Cu F3 N8 O3 S'
_chemical_formula_weight         725.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   22.769(5)
_cell_length_b                   10.613(2)
_cell_length_c                   42.709(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.75(3)
_cell_angle_gamma                90
_cell_volume                     10320(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    29965
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      33.30

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             4536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published 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.
;
_exptl_absorpt_correction_T_min  0.2559
_exptl_absorpt_correction_T_max  0.9612

_exptl_absorpt_special_details   ?
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      240

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 2858 frames, detector distance = 60 mm
;


_diffrn_reflns_number            83812
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.317
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9585
_reflns_number_gt                5123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;

_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_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 1.90, Darmstadt 2020
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9585
_refine_ls_number_parameters     654
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      20.176
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25140(2) 0.44171(4) 0.16502(2) 0.04145(15) Uani 1 1 d . . . . .
S1 S -0.00840(5) 0.51596(12) 0.34644(3) 0.0641(3) Uani 1 1 d . . . . .
F1 F -0.00527(14) 0.6451(3) 0.29482(6) 0.1062(10) Uani 1 1 d . . . . .
O1 O -0.06995(12) 0.4907(3) 0.34072(7) 0.0753(9) Uani 1 1 d . . . . .
N1 N 0.30519(13) 0.4955(3) 0.12799(6) 0.0427(8) Uani 1 1 d . . . . .
C1 C 0.36312(18) 0.4947(4) 0.12920(8) 0.0495(11) Uani 1 1 d . . . . .
F2 F 0.07754(12) 0.5633(3) 0.30813(7) 0.0969(10) Uani 1 1 d . . . . .
O2 O 0.02472(15) 0.4085(3) 0.35680(8) 0.1070(13) Uani 1 1 d . . . . .
N2 N 0.39060(14) 0.5627(4) 0.15215(7) 0.0593(10) Uani 1 1 d . . . . .
C2 C 0.35974(19) 0.6652(4) 0.16733(9) 0.0685(13) Uani 1 1 d . . . . .
H2A H 0.387284 0.732015 0.172467 0.103 Uiso 1 1 calc R U . . .
H2B H 0.341862 0.634494 0.186363 0.103 Uiso 1 1 calc R U . . .
H2C H 0.329452 0.697504 0.153312 0.103 Uiso 1 1 calc R U . . .
Cu3 Cu 0.250000 0.93171(6) 0.000000 0.03733(17) Uani 1 2 d S T P . .
F3 F 0.00940(14) 0.4476(3) 0.28862(7) 0.1241(13) Uani 1 1 d . . . . .
O3 O 0.00419(12) 0.6345(3) 0.36179(6) 0.0755(9) Uani 1 1 d . . . . .
N3 N 0.39831(15) 0.4279(4) 0.10978(8) 0.0715(11) Uani 1 1 d . . . . .
C3 C 0.44320(19) 0.5187(5) 0.16815(10) 0.0921(17) Uani 1 1 d . . . . .
H3A H 0.436166 0.514335 0.190479 0.138 Uiso 1 1 calc R U . . .
H3B H 0.475212 0.576721 0.164256 0.138 Uiso 1 1 calc R U . . .
H3C H 0.453439 0.435734 0.160445 0.138 Uiso 1 1 calc R U . . .
N4 N 0.19873(12) 0.3882(3) 0.12924(6) 0.0351(7) Uani 1 1 d . . . . .
C4 C 0.4550(2) 0.4767(6) 0.09905(12) 0.116(2) Uani 1 1 d . . . . .
H4A H 0.485524 0.415135 0.103356 0.174 Uiso 1 1 calc R U . . .
H4B H 0.464146 0.554502 0.110010 0.174 Uiso 1 1 calc R U . . .
H4C H 0.452751 0.492802 0.076711 0.174 Uiso 1 1 calc R U . . .
N5 N 0.20705(13) 0.5658(3) 0.19522(6) 0.0404(7) Uani 1 1 d . . . . .
C5 C 0.3784(2) 0.3117(5) 0.09459(10) 0.0891(17) Uani 1 1 d . . . . .
H5A H 0.343427 0.281091 0.104877 0.134 Uiso 1 1 calc R U . . .
H5B H 0.409089 0.248608 0.096106 0.134 Uiso 1 1 calc R U . . .
H5C H 0.369381 0.328431 0.072720 0.134 Uiso 1 1 calc R U . . .
N6 N 0.14594(13) 0.6759(3) 0.16127(7) 0.0451(8) Uani 1 1 d . . . . .
C6 C 0.14535(16) 0.3392(3) 0.13130(8) 0.0439(10) Uani 1 1 d . . . . .
N7 N 0.10559(15) 0.5984(3) 0.20663(8) 0.0603(10) Uani 1 1 d . . . . .
C7 C 0.10699(17) 0.3346(4) 0.10523(10) 0.0544(11) Uani 1 1 d . . . . .
H7 H 0.069508 0.298563 0.107220 0.065 Uiso 1 1 calc R U . . .
N8 N 0.29026(13) 0.3916(3) 0.20523(6) 0.0417(8) Uani 1 1 d . . . . .
C8 C 0.12365(19) 0.3813(4) 0.07756(10) 0.0603(12) Uani 1 1 d . . . . .
H8 H 0.097489 0.379462 0.060357 0.072 Uiso 1 1 calc R U . . .
C9 C 0.18035(19) 0.4331(4) 0.07414(9) 0.0535(11) Uani 1 1 d . . . . .
C10 C 0.2020(2) 0.4812(4) 0.04591(10) 0.0795(16) Uani 1 1 d . . . . .
H10 H 0.178140 0.479658 0.027772 0.095 Uiso 1 1 calc R U . . .
C11 C 0.2573(3) 0.5301(5) 0.04463(9) 0.0937(19) Uani 1 1 d . . . . .
H11 H 0.271175 0.562735 0.025663 0.112 Uiso 1 1 calc R U . . .
C12 C 0.2934(2) 0.5319(4) 0.07135(9) 0.0729(14) Uani 1 1 d . . . . .
H12 H 0.331426 0.565828 0.069926 0.087 Uiso 1 1 calc R U . . .
C13 C 0.27510(17) 0.4858(4) 0.09948(8) 0.0470(10) Uani 1 1 d . . . . .
C14 C 0.21700(16) 0.4349(3) 0.10090(8) 0.0410(9) Uani 1 1 d . . . . .
C15 C 0.12750(18) 0.2854(4) 0.16185(9) 0.0693(13) Uani 1 1 d . . . . .
H15A H 0.092240 0.327463 0.168910 0.104 Uiso 1 1 calc R U . . .
H15B H 0.158833 0.297680 0.177157 0.104 Uiso 1 1 calc R U . . .
H15C H 0.119791 0.196056 0.159430 0.104 Uiso 1 1 calc R U . . .
C16 C 0.15453(18) 0.6133(4) 0.18858(9) 0.0452(10) Uani 1 1 d . . . . .
N17 N 0.20345(12) 1.0217(3) 0.03600(6) 0.0351(7) Uani 1 1 d . . . . .
C17 C 0.19487(17) 0.7334(4) 0.14518(8) 0.0561(11) Uani 1 1 d . . . . .
H17A H 0.228533 0.738192 0.159281 0.084 Uiso 1 1 calc R U . . .
H17B H 0.183967 0.817538 0.138418 0.084 Uiso 1 1 calc R U . . .
H17C H 0.204798 0.682840 0.127080 0.084 Uiso 1 1 calc R U . . .
N18 N 0.12668(12) 1.1149(3) 0.00907(6) 0.0415(8) Uani 1 1 d . . . . .
C18 C 0.09198(17) 0.6657(4) 0.14284(9) 0.0611(12) Uani 1 1 d . . . . .
H18A H 0.071562 0.745920 0.142972 0.092 Uiso 1 1 calc R U . . .
H18B H 0.067060 0.601302 0.151790 0.092 Uiso 1 1 calc R U . . .
H18C H 0.101327 0.643125 0.121470 0.092 Uiso 1 1 calc R U . . .
N19 N 0.10477(13) 0.9953(3) 0.05297(7) 0.0454(8) Uani 1 1 d . . . . .
C19 C 0.0646(2) 0.7018(5) 0.21109(11) 0.0877(16) Uani 1 1 d . . . . .
H19A H 0.066345 0.729154 0.232751 0.132 Uiso 1 1 calc R U . . .
H19B H 0.025132 0.673742 0.205944 0.132 Uiso 1 1 calc R U . . .
H19C H 0.075122 0.771404 0.197551 0.132 Uiso 1 1 calc R U . . .
N20 N 0.30048(12) 0.8789(3) 0.03681(6) 0.0351(7) Uani 1 1 d . . . . .
C20 C 0.09879(19) 0.4916(4) 0.22736(10) 0.0721(14) Uani 1 1 d . . . . .
H20A H 0.105268 0.518303 0.248847 0.108 Uiso 1 1 calc R U . . .
H20B H 0.127165 0.427076 0.222067 0.108 Uiso 1 1 calc R U . . .
H20C H 0.059388 0.457791 0.225048 0.108 Uiso 1 1 calc R U . . .
C21 C 0.33507(18) 0.3107(4) 0.20826(9) 0.0540(11) Uani 1 1 d . . . . .
C22 C 0.3681(2) 0.3036(5) 0.23645(10) 0.0748(15) Uani 1 1 d . . . . .
H22 H 0.400638 0.249438 0.237906 0.090 Uiso 1 1 calc R U . . .
C23 C 0.3529(2) 0.3744(5) 0.26126(10) 0.0732(14) Uani 1 1 d . . . . .
H23 H 0.375239 0.369491 0.279874 0.088 Uiso 1 1 calc R U . . .
C24 C 0.3038(2) 0.4561(4) 0.25972(9) 0.0566(11) Uani 1 1 d . . . . .
C25 C 0.2841(2) 0.5293(5) 0.28477(9) 0.0779(15) Uani 1 1 d . . . . .
H25 H 0.302659 0.522996 0.304496 0.093 Uiso 1 1 calc R U . . .
C26 C 0.2385(2) 0.6087(5) 0.28060(9) 0.0765(15) Uani 1 1 d . . . . .
H26 H 0.225016 0.655869 0.297691 0.092 Uiso 1 1 calc R U . . .
C27 C 0.21094(19) 0.6224(4) 0.25157(9) 0.0630(12) Uani 1 1 d . . . . .
H27 H 0.180199 0.680988 0.249326 0.076 Uiso 1 1 calc R U . . .
C28 C 0.22751(17) 0.5524(4) 0.22596(8) 0.0446(10) Uani 1 1 d . . . . .
C29 C 0.27474(18) 0.4652(3) 0.23022(8) 0.0443(10) Uani 1 1 d . . . . .
C30 C 0.34810(19) 0.2267(4) 0.18123(9) 0.0687(13) Uani 1 1 d . . . . .
H30A H 0.338354 0.140426 0.186584 0.103 Uiso 1 1 calc R U . . .
H30B H 0.389524 0.232186 0.176379 0.103 Uiso 1 1 calc R U . . .
H30C H 0.324914 0.252804 0.163158 0.103 Uiso 1 1 calc R U . . .
C61 C 0.14639(16) 1.0429(3) 0.03375(8) 0.0365(9) Uani 1 1 d . . . . .
C62 C 0.16755(16) 1.1973(4) -0.00681(8) 0.0504(10) Uani 1 1 d . . . . .
H62A H 0.186607 1.151178 -0.023439 0.076 Uiso 1 1 calc R U . . .
H62B H 0.196947 1.227344 0.008049 0.076 Uiso 1 1 calc R U . . .
H62C H 0.146404 1.268570 -0.015641 0.076 Uiso 1 1 calc R U . . .
C63 C 0.07506(16) 1.0796(4) -0.00922(8) 0.0553(11) Uani 1 1 d . . . . .
H63A H 0.046793 1.147925 -0.008959 0.083 Uiso 1 1 calc R U . . .
H63B H 0.057596 1.004614 -0.000273 0.083 Uiso 1 1 calc R U . . .
H63C H 0.086316 1.062562 -0.030631 0.083 Uiso 1 1 calc R U . . .
C64 C 0.05027(16) 1.0611(4) 0.05977(9) 0.0618(12) Uani 1 1 d . . . . .
H64A H 0.049888 1.141899 0.049151 0.093 Uiso 1 1 calc R U . . .
H64B H 0.047461 1.074310 0.082177 0.093 Uiso 1 1 calc R U . . .
H64C H 0.017181 1.010965 0.052517 0.093 Uiso 1 1 calc R U . . .
C65 C 0.11552(18) 0.8840(4) 0.07161(9) 0.0614(12) Uani 1 1 d . . . . .
H65A H 0.081981 0.827921 0.069931 0.092 Uiso 1 1 calc R U . . .
H65B H 0.121548 0.907985 0.093334 0.092 Uiso 1 1 calc R U . . .
H65C H 0.150261 0.841246 0.064102 0.092 Uiso 1 1 calc R U . . .
C66 C 0.34947(16) 0.8126(3) 0.03555(8) 0.0415(9) Uani 1 1 d . . . . .
C67 C 0.38838(16) 0.8050(4) 0.06185(9) 0.0498(10) Uani 1 1 d . . . . .
H67 H 0.423663 0.759544 0.060326 0.060 Uiso 1 1 calc R U . . .
C68 C 0.37482(16) 0.8627(4) 0.08890(10) 0.0511(11) Uani 1 1 d . . . . .
H68 H 0.400622 0.857001 0.106202 0.061 Uiso 1 1 calc R U . . .
C69 C 0.32193(16) 0.9319(3) 0.09141(8) 0.0436(10) Uani 1 1 d . . . . .
C70 C 0.30410(19) 0.9941(4) 0.11893(9) 0.0538(11) Uani 1 1 d . . . . .
H70 H 0.327554 0.990202 0.137182 0.065 Uiso 1 1 calc R U . . .
C71 C 0.25298(19) 1.0594(4) 0.11886(9) 0.0570(11) Uani 1 1 d . . . . .
H71 H 0.241137 1.099512 0.137348 0.068 Uiso 1 1 calc R U . . .
C72 C 0.21744(16) 1.0686(4) 0.09215(8) 0.0485(10) Uani 1 1 d . . . . .
H72 H 0.182604 1.116022 0.092932 0.058 Uiso 1 1 calc R U . . .
C73 C 0.23225(15) 1.0101(3) 0.06475(8) 0.0366(9) Uani 1 1 d . . . . .
C74 C 0.28543(15) 0.9381(3) 0.06430(8) 0.0355(8) Uani 1 1 d . . . . .
C75 C 0.36400(16) 0.7476(4) 0.00598(8) 0.0509(10) Uani 1 1 d . . . . .
H75A H 0.330710 0.752404 -0.008375 0.076 Uiso 1 1 calc R U . . .
H75B H 0.373040 0.659949 0.010320 0.076 Uiso 1 1 calc R U . . .
H75C H 0.397759 0.787824 -0.003370 0.076 Uiso 1 1 calc R U . . .
C91 C 0.0196(2) 0.5441(5) 0.30791(11) 0.0705(13) Uani 1 1 d D . . . .
S2 S 0.48352(8) 0.42373(18) 0.00416(5) 0.0635(5) Uani 0.5 1 d D . P A -1
O4 O 0.4279(3) 0.4502(9) 0.01854(15) 0.0678(15) Uani 0.5 1 d D . P A -1
O5 O 0.5262(3) 0.3947(7) 0.03074(16) 0.0678(15) Uani 0.5 1 d D . P A -1
O6 O 0.4977(3) 0.3771(7) -0.02800(15) 0.0678(15) Uani 0.5 1 d D . P A -1
C92 C 0.48352(8) 0.42373(18) 0.00416(5) 0.0635(5) Uani 0.5 1 d D . P A -1
F4 F 0.4245(2) 0.4403(6) 0.00687(11) 0.0534(10) Uani 0.5 1 d D . P A -1
F5 F 0.5086(2) 0.3649(5) 0.02902(13) 0.0534(10) Uani 0.5 1 d D . P A -1
F6 F 0.4884(2) 0.3403(5) -0.02083(13) 0.0534(10) Uani 0.5 1 d D . P A -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 N8 1.994(3) . ?
Cu1 N4 2.012(3) . ?
Cu1 N1 2.092(3) . ?
Cu1 N5 2.110(3) . ?
S1 O2 1.434(3) . ?
S1 O1 1.445(3) . ?
S1 O3 1.445(3) . ?
S1 C91 1.798(5) . ?
F1 C91 1.333(5) . ?
N1 C1 1.319(4) . ?
N1 C13 1.393(4) . ?
C1 N3 1.360(5) . ?
C1 N2 1.363(4) . ?
F2 C91 1.334(5) . ?
N2 C3 1.448(5) . ?
N2 C2 1.452(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
Cu3 N20 2.015(3) 2 ?
Cu3 N20 2.015(3) . ?
Cu3 N17 2.108(3) 2 ?
Cu3 N17 2.108(3) . ?
F3 C91 1.333(5) . ?
N3 C5 1.463(5) . ?
N3 C4 1.470(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
N4 C6 1.326(4) . ?
N4 C14 1.377(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
N5 C16 1.325(4) . ?
N5 C28 1.395(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
N6 C16 1.354(4) . ?
N6 C17 1.451(4) . ?
N6 C18 1.455(4) . ?
C6 C7 1.407(5) . ?
C6 C15 1.486(5) . ?
N7 C16 1.372(5) . ?
N7 C20 1.448(5) . ?
N7 C19 1.454(5) . ?
C7 C8 1.341(5) . ?
C7 H7 0.9400 . ?
N8 C21 1.339(4) . ?
N8 C29 1.373(4) . ?
C8 C9 1.413(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.404(6) . ?
C9 C14 1.406(4) . ?
C10 C11 1.364(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.398(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.368(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.431(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
N17 C61 1.321(4) . ?
N17 C73 1.390(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
N18 C61 1.373(4) . ?
N18 C62 1.452(4) . ?
N18 C63 1.452(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
N19 C61 1.359(4) . ?
N19 C65 1.444(5) . ?
N19 C64 1.457(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
N20 C66 1.321(4) . ?
N20 C74 1.379(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.413(5) . ?
C21 C30 1.491(5) . ?
C22 C23 1.348(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.414(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.401(6) . ?
C24 C29 1.419(5) . ?
C25 C26 1.347(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.390(5) . ?
C26 H26 0.9400 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9400 . ?
C28 C29 1.428(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.424(5) . ?
C66 C75 1.480(5) . ?
C67 C68 1.347(5) . ?
C67 H67 0.9400 . ?
C68 C69 1.416(5) . ?
C68 H68 0.9400 . ?
C69 C70 1.412(5) . ?
C69 C74 1.418(4) . ?
C70 C71 1.354(5) . ?
C70 H70 0.9400 . ?
C71 C72 1.393(5) . ?
C71 H71 0.9400 . ?
C72 C73 1.371(5) . ?
C72 H72 0.9400 . ?
C73 C74 1.432(5) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
S2 F5 1.352(6) . ?
S2 F4 1.361(5) . ?
S2 F6 1.392(6) . ?
S2 O4 1.443(6) . ?
S2 O6 1.499(7) . ?
S2 O5 1.516(6) . ?
O4 F4 0.514(8) . ?
O5 F5 0.516(7) . ?
O6 F6 0.540(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cu1 N4 146.34(12) . . ?
N8 Cu1 N1 117.79(12) . . ?
N4 Cu1 N1 81.49(11) . . ?
N8 Cu1 N5 81.41(12) . . ?
N4 Cu1 N5 110.80(11) . . ?
N1 Cu1 N5 125.52(12) . . ?
O2 S1 O1 114.2(2) . . ?
O2 S1 O3 116.9(2) . . ?
O1 S1 O3 115.10(18) . . ?
O2 S1 C91 102.9(2) . . ?
O1 S1 C91 103.4(2) . . ?
O3 S1 C91 101.6(2) . . ?
C1 N1 C13 120.9(3) . . ?
C1 N1 Cu1 124.3(2) . . ?
C13 N1 Cu1 110.7(2) . . ?
N1 C1 N3 125.2(3) . . ?
N1 C1 N2 118.3(4) . . ?
N3 C1 N2 116.5(4) . . ?
C1 N2 C3 122.5(4) . . ?
C1 N2 C2 119.9(3) . . ?
C3 N2 C2 115.6(3) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N20 Cu3 N20 147.71(16) 2 . ?
N20 Cu3 N17 81.03(11) 2 2 ?
N20 Cu3 N17 114.08(11) . 2 ?
N20 Cu3 N17 114.08(11) 2 . ?
N20 Cu3 N17 81.03(11) . . ?
N17 Cu3 N17 126.09(15) 2 . ?
C1 N3 C5 121.9(4) . . ?
C1 N3 C4 122.2(4) . . ?
C5 N3 C4 115.3(4) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 N4 C14 119.1(3) . . ?
C6 N4 Cu1 126.7(2) . . ?
C14 N4 Cu1 112.5(2) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 N5 C28 122.0(3) . . ?
C16 N5 Cu1 123.0(2) . . ?
C28 N5 Cu1 110.8(2) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 N6 C17 120.7(3) . . ?
C16 N6 C18 122.8(3) . . ?
C17 N6 C18 115.0(3) . . ?
N4 C6 C7 121.4(4) . . ?
N4 C6 C15 118.1(3) . . ?
C7 C6 C15 120.5(4) . . ?
C16 N7 C20 121.8(3) . . ?
C16 N7 C19 120.9(4) . . ?
C20 N7 C19 115.9(3) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C21 N8 C29 119.6(3) . . ?
C21 N8 Cu1 125.7(3) . . ?
C29 N8 Cu1 113.7(2) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C14 118.8(4) . . ?
C10 C9 C8 124.1(4) . . ?
C14 C9 C8 117.0(4) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 121.9(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 N1 126.1(4) . . ?
C12 C13 C14 117.7(3) . . ?
N1 C13 C14 115.8(3) . . ?
N4 C14 C9 121.8(3) . . ?
N4 C14 C13 117.6(3) . . ?
C9 C14 C13 120.6(3) . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 N6 119.4(3) . . ?
N5 C16 N7 125.0(4) . . ?
N6 C16 N7 115.5(4) . . ?
C61 N17 C73 122.1(3) . . ?
C61 N17 Cu3 121.8(2) . . ?
C73 N17 Cu3 111.6(2) . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C61 N18 C62 119.3(3) . . ?
C61 N18 C63 121.6(3) . . ?
C62 N18 C63 115.1(3) . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C61 N19 C65 121.5(3) . . ?
C61 N19 C64 123.0(3) . . ?
C65 N19 C64 114.9(3) . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C66 N20 C74 119.8(3) . . ?
C66 N20 Cu3 126.1(2) . . ?
C74 N20 Cu3 113.1(2) . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 C22 120.8(4) . . ?
N8 C21 C30 117.9(3) . . ?
C22 C21 C30 121.3(4) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 124.4(4) . . ?
C25 C24 C29 119.3(4) . . ?
C23 C24 C29 116.2(4) . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 121.7(4) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 N5 126.9(4) . . ?
C27 C28 C29 117.5(3) . . ?
N5 C28 C29 115.3(3) . . ?
N8 C29 C24 122.0(4) . . ?
N8 C29 C28 118.1(3) . . ?
C24 C29 C28 119.9(4) . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N17 C61 N19 125.9(3) . . ?
N17 C61 N18 117.5(3) . . ?
N19 C61 N18 116.6(3) . . ?
N18 C62 H62A 109.5 . . ?
N18 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N18 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N18 C63 H63A 109.5 . . ?
N18 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N18 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N19 C64 H64A 109.5 . . ?
N19 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N19 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N19 C65 H65A 109.5 . . ?
N19 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N19 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N20 C66 C67 121.0(4) . . ?
N20 C66 C75 118.8(3) . . ?
C67 C66 C75 120.2(3) . . ?
C68 C67 C66 120.2(4) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C67 C68 C69 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 124.0(3) . . ?
C70 C69 C74 119.1(4) . . ?
C68 C69 C74 116.9(4) . . ?
C71 C70 C69 119.6(3) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C70 C71 C72 121.9(4) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C73 C72 C71 121.3(4) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 N17 126.5(3) . . ?
C72 C73 C74 118.1(3) . . ?
N17 C73 C74 115.2(3) . . ?
N20 C74 C69 121.7(3) . . ?
N20 C74 C73 118.3(3) . . ?
C69 C74 C73 120.0(3) . . ?
C66 C75 H75A 109.5 . . ?
C66 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C66 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
F1 C91 F3 106.8(4) . . ?
F1 C91 F2 107.2(4) . . ?
F3 C91 F2 106.6(4) . . ?
F1 C91 S1 111.3(3) . . ?
F3 C91 S1 112.2(4) . . ?
F2 C91 S1 112.4(3) . . ?
F5 S2 F4 113.6(3) . . ?
F5 S2 F6 105.8(4) . . ?
F4 S2 F6 103.6(3) . . ?
F5 S2 O4 96.9(4) . . ?
F6 S2 O4 121.9(4) . . ?
F5 S2 O6 118.3(4) . . ?
F4 S2 O6 110.2(4) . . ?
O4 S2 O6 130.9(4) . . ?
F4 S2 O5 125.9(4) . . ?
F6 S2 O5 112.9(4) . . ?
O4 S2 O5 106.2(4) . . ?
O6 S2 O5 118.4(4) . . ?
F4 O4 S2 70.5(11) . . ?
F5 O5 S2 61.8(11) . . ?
F6 O6 S2 68.2(11) . . ?
O4 F4 S2 88.6(11) . . ?
O5 F5 S2 98.5(13) . . ?
O6 F6 S2 90.7(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
C13 N1 C1 N3 -34.0(6) . . . . ?
Cu1 N1 C1 N3 121.2(4) . . . . ?
C13 N1 C1 N2 148.0(4) . . . . ?
Cu1 N1 C1 N2 -56.9(5) . . . . ?
N1 C1 N2 C3 142.1(4) . . . . ?
N3 C1 N2 C3 -36.1(6) . . . . ?
N1 C1 N2 C2 -21.1(6) . . . . ?
N3 C1 N2 C2 160.7(4) . . . . ?
N1 C1 N3 C5 -26.7(7) . . . . ?
N2 C1 N3 C5 151.3(4) . . . . ?
N1 C1 N3 C4 144.0(4) . . . . ?
N2 C1 N3 C4 -37.9(6) . . . . ?
C14 N4 C6 C7 -0.4(5) . . . . ?
Cu1 N4 C6 C7 163.8(3) . . . . ?
C14 N4 C6 C15 177.9(3) . . . . ?
Cu1 N4 C6 C15 -17.9(5) . . . . ?
N4 C6 C7 C8 -0.7(6) . . . . ?
C15 C6 C7 C8 -178.8(4) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
C7 C8 C9 C10 178.4(4) . . . . ?
C7 C8 C9 C14 -1.0(6) . . . . ?
C14 C9 C10 C11 -0.8(7) . . . . ?
C8 C9 C10 C11 179.8(5) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C12 C13 N1 -172.6(5) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C1 N1 C13 C12 -33.0(6) . . . . ?
Cu1 N1 C13 C12 168.8(4) . . . . ?
C1 N1 C13 C14 154.4(4) . . . . ?
Cu1 N1 C13 C14 -3.9(4) . . . . ?
C6 N4 C14 C9 0.7(5) . . . . ?
Cu1 N4 C14 C9 -165.7(3) . . . . ?
C6 N4 C14 C13 -179.3(3) . . . . ?
Cu1 N4 C14 C13 14.4(4) . . . . ?
C10 C9 C14 N4 -179.4(4) . . . . ?
C8 C9 C14 N4 0.0(6) . . . . ?
C10 C9 C14 C13 0.5(6) . . . . ?
C8 C9 C14 C13 180.0(4) . . . . ?
C12 C13 C14 N4 179.8(4) . . . . ?
N1 C13 C14 N4 -6.8(5) . . . . ?
C12 C13 C14 C9 -0.1(6) . . . . ?
N1 C13 C14 C9 173.2(3) . . . . ?
C28 N5 C16 N6 150.6(3) . . . . ?
Cu1 N5 C16 N6 -54.7(4) . . . . ?
C28 N5 C16 N7 -33.3(6) . . . . ?
Cu1 N5 C16 N7 121.4(4) . . . . ?
C17 N6 C16 N5 -23.7(5) . . . . ?
C18 N6 C16 N5 141.8(4) . . . . ?
C17 N6 C16 N7 159.8(3) . . . . ?
C18 N6 C16 N7 -34.7(5) . . . . ?
C20 N7 C16 N5 -25.6(6) . . . . ?
C19 N7 C16 N5 140.5(4) . . . . ?
C20 N7 C16 N6 150.6(4) . . . . ?
C19 N7 C16 N6 -43.2(5) . . . . ?
C29 N8 C21 C22 -2.5(6) . . . . ?
Cu1 N8 C21 C22 165.2(3) . . . . ?
C29 N8 C21 C30 176.2(4) . . . . ?
Cu1 N8 C21 C30 -16.1(5) . . . . ?
N8 C21 C22 C23 3.2(7) . . . . ?
C30 C21 C22 C23 -175.4(4) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C22 C23 C24 C25 177.7(5) . . . . ?
C22 C23 C24 C29 -4.3(7) . . . . ?
C23 C24 C25 C26 176.9(5) . . . . ?
C29 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 C27 -1.5(8) . . . . ?
C25 C26 C27 C28 2.3(8) . . . . ?
C26 C27 C28 N5 -173.6(4) . . . . ?
C26 C27 C28 C29 -0.6(6) . . . . ?
C16 N5 C28 C27 -26.3(6) . . . . ?
Cu1 N5 C28 C27 176.3(3) . . . . ?
C16 N5 C28 C29 160.5(3) . . . . ?
Cu1 N5 C28 C29 3.1(4) . . . . ?
C21 N8 C29 C24 -1.8(6) . . . . ?
Cu1 N8 C29 C24 -170.9(3) . . . . ?
C21 N8 C29 C28 178.7(4) . . . . ?
Cu1 N8 C29 C28 9.6(4) . . . . ?
C25 C24 C29 N8 -176.9(4) . . . . ?
C23 C24 C29 N8 5.1(6) . . . . ?
C25 C24 C29 C28 2.6(6) . . . . ?
C23 C24 C29 C28 -175.4(4) . . . . ?
C27 C28 C29 N8 177.6(3) . . . . ?
N5 C28 C29 N8 -8.5(5) . . . . ?
C27 C28 C29 C24 -1.9(6) . . . . ?
N5 C28 C29 C24 172.0(3) . . . . ?
C73 N17 C61 N19 -36.2(5) . . . . ?
Cu3 N17 C61 N19 118.1(3) . . . . ?
C73 N17 C61 N18 146.7(3) . . . . ?
Cu3 N17 C61 N18 -58.9(4) . . . . ?
C65 N19 C61 N17 -21.0(6) . . . . ?
C64 N19 C61 N17 149.8(4) . . . . ?
C65 N19 C61 N18 156.0(3) . . . . ?
C64 N19 C61 N18 -33.1(5) . . . . ?
C62 N18 C61 N17 -20.3(5) . . . . ?
C63 N18 C61 N17 135.8(3) . . . . ?
C62 N18 C61 N19 162.4(3) . . . . ?
C63 N18 C61 N19 -41.5(5) . . . . ?
C74 N20 C66 C67 -2.4(5) . . . . ?
Cu3 N20 C66 C67 165.6(3) . . . . ?
C74 N20 C66 C75 178.6(3) . . . . ?
Cu3 N20 C66 C75 -13.4(5) . . . . ?
N20 C66 C67 C68 2.0(6) . . . . ?
C75 C66 C67 C68 -179.1(4) . . . . ?
C66 C67 C68 C69 -0.3(6) . . . . ?
C67 C68 C69 C70 179.3(4) . . . . ?
C67 C68 C69 C74 -0.8(6) . . . . ?
C68 C69 C70 C71 179.1(4) . . . . ?
C74 C69 C70 C71 -0.7(6) . . . . ?
C69 C70 C71 C72 -0.9(6) . . . . ?
C70 C71 C72 C73 1.1(6) . . . . ?
C71 C72 C73 N17 -173.7(4) . . . . ?
C71 C72 C73 C74 0.3(6) . . . . ?
C61 N17 C73 C72 -30.9(5) . . . . ?
Cu3 N17 C73 C72 172.4(3) . . . . ?
C61 N17 C73 C74 155.0(3) . . . . ?
Cu3 N17 C73 C74 -1.7(4) . . . . ?
C66 N20 C74 C69 1.3(5) . . . . ?
Cu3 N20 C74 C69 -168.2(3) . . . . ?
C66 N20 C74 C73 179.5(3) . . . . ?
Cu3 N20 C74 C73 10.0(4) . . . . ?
C70 C69 C74 N20 -179.8(3) . . . . ?
C68 C69 C74 N20 0.3(5) . . . . ?
C70 C69 C74 C73 2.1(5) . . . . ?
C68 C69 C74 C73 -177.8(3) . . . . ?
C72 C73 C74 N20 179.9(3) . . . . ?
N17 C73 C74 N20 -5.4(5) . . . . ?
C72 C73 C74 C69 -1.9(5) . . . . ?
N17 C73 C74 C69 172.8(3) . . . . ?
O2 S1 C91 F1 -177.9(3) . . . . ?
O1 S1 C91 F1 63.0(4) . . . . ?
O3 S1 C91 F1 -56.6(4) . . . . ?
O2 S1 C91 F3 62.5(4) . . . . ?
O1 S1 C91 F3 -56.6(4) . . . . ?
O3 S1 C91 F3 -176.2(4) . . . . ?
O2 S1 C91 F2 -57.7(4) . . . . ?
O1 S1 C91 F2 -176.8(3) . . . . ?
O3 S1 C91 F2 63.6(4) . . . . ?
F5 S2 O4 F4 -144.5(16) . . . . ?
F6 S2 O4 F4 -31.1(19) . . . . ?
O6 S2 O4 F4 -7(2) . . . . ?
O5 S2 O4 F4 -162.2(15) . . . . ?
F4 S2 O5 F5 56.1(16) . . . . ?
F6 S2 O5 F5 -72.3(15) . . . . ?
O4 S2 O5 F5 63.8(17) . . . . ?
O6 S2 O5 F5 -95.0(15) . . . . ?
F5 S2 O6 F6 57.6(13) . . . . ?
F4 S2 O6 F6 -75.3(13) . . . . ?
O4 S2 O6 F6 -72.6(14) . . . . ?
O5 S2 O6 F6 80.0(13) . . . . ?
F5 S2 F4 O4 39.0(18) . . . . ?
F6 S2 F4 O4 153.2(16) . . . . ?
O6 S2 F4 O4 174.2(16) . . . . ?
O5 S2 F4 O4 21.2(18) . . . . ?
F4 S2 F5 O5 -132.8(14) . . . . ?
F6 S2 F5 O5 114.2(15) . . . . ?
O4 S2 F5 O5 -119.8(16) . . . . ?
O6 S2 F5 O5 95.8(15) . . . . ?
F5 S2 F6 O6 -129.4(12) . . . . ?
F4 S2 F6 O6 110.9(13) . . . . ?
O4 S2 F6 O6 121.8(12) . . . . ?
O5 S2 F6 O6 -109.9(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A F2 0.97 2.46 3.377(5) 158.5 7_565 yes
C4 H4C O4^a 0.97 2.58 3.497(8) 157.6 . yes
C15 H15C O1 0.97 2.46 3.392(5) 161.9 4_445 yes
C62 H62C O4^a 0.97 2.57 3.485(9) 158.1 2_565 yes
C62 H62C F4^a 0.97 2.47 3.323(7) 147.1 2_565 yes
C63 H63A F6^a 0.97 2.54 3.382(6) 145.1 2_565 yes
C75 H75B O4^a 0.97 2.57 3.513(9) 163.1 . yes

_refine_diff_density_max         0.924
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_L3
_database_code_depnum_ccdc_archive 'CCDC 2132919'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 N4'
_chemical_formula_sum            'C18 H26 N4'
_chemical_formula_weight         298.43

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8997(14)
_cell_length_b                   10.446(2)
_cell_length_c                   12.234(2)
_cell_angle_alpha                103.63(3)
_cell_angle_beta                 98.86(3)
_cell_angle_gamma                93.79(3)
_cell_volume                     841.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7175
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      68.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.553
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0141
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   
;
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;


_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Xenocs Cu microfocus tube'
_diffrn_radiation_probe          x-ray
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.5 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 3434 frames, detector distance = 60 mm
;

_diffrn_reflns_number            4739
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.776
_diffrn_reflns_theta_max         67.811
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.872
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.872
_reflns_number_total             2782
_reflns_number_gt                2460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_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 1.77, Darmstadt 2016
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+0.4502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2782
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7775(2) 0.62880(14) 0.42378(12) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.6175(3) 0.68725(17) 0.42747(14) 0.0266(4) Uani 1 1 d . . . . .
N3 N 0.4294(2) 0.63169(15) 0.37923(13) 0.0289(4) Uani 1 1 d . . . . .
C3 C 0.5123(3) 0.8525(2) 0.57903(17) 0.0374(5) Uani 1 1 d . . . . .
H3A H 0.486896 0.945440 0.589671 0.056 Uiso 1 1 calc R U . . .
H3B H 0.584085 0.839516 0.650538 0.056 Uiso 1 1 calc R U . . .
H3C H 0.386574 0.795773 0.557256 0.056 Uiso 1 1 calc R U . . .
N2 N 0.6301(2) 0.81786(15) 0.48924(13) 0.0301(4) Uani 1 1 d . . . . .
C2 C 0.8254(3) 0.89019(19) 0.51726(18) 0.0371(5) Uani 1 1 d . . . . .
H2A H 0.890052 0.871112 0.450154 0.056 Uiso 1 1 calc R U . . .
H2B H 0.903861 0.862867 0.580052 0.056 Uiso 1 1 calc R U . . .
H2C H 0.814144 0.985427 0.540489 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3784(3) 0.48905(18) 0.34729(16) 0.0315(4) Uani 1 1 d . . . . .
H5A H 0.394645 0.453519 0.268016 0.047 Uiso 1 1 calc R U . . .
H5B H 0.240938 0.468841 0.354593 0.047 Uiso 1 1 calc R U . . .
H5C H 0.465170 0.448579 0.397708 0.047 Uiso 1 1 calc R U . . .
N4 N 0.7497(2) 0.66613(15) 0.20505(12) 0.0265(3) Uani 1 1 d . . . . .
C4 C 0.2778(3) 0.7074(2) 0.33600(17) 0.0352(5) Uani 1 1 d . . . . .
H4A H 0.231766 0.668586 0.254224 0.053 Uiso 1 1 calc R U . . .
H4B H 0.333277 0.799479 0.347883 0.053 Uiso 1 1 calc R U . . .
H4C H 0.166699 0.705066 0.376924 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7453(3) 0.5833(2) 0.00484(16) 0.0331(4) Uani 1 1 d . . . . .
H7 H 0.731130 0.600002 -0.068874 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7414(2) 0.68736(19) 0.10191(15) 0.0283(4) Uani 1 1 d . . . . .
C9 C 0.7903(3) 0.43413(18) 0.12719(16) 0.0294(4) Uani 1 1 d . . . . .
C8 C 0.7696(3) 0.4587(2) 0.01765(16) 0.0337(4) Uani 1 1 d . . . . .
H8 H 0.772629 0.388485 -0.047294 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8316(3) 0.31008(19) 0.14895(17) 0.0327(4) Uani 1 1 d . . . . .
H10 H 0.839459 0.236630 0.087540 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8600(3) 0.29698(19) 0.25857(17) 0.0332(4) Uani 1 1 d . . . . .
H11 H 0.891869 0.214734 0.273023 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8429(3) 0.40253(18) 0.34991(16) 0.0303(4) Uani 1 1 d . . . . .
H12 H 0.867044 0.391210 0.425452 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7916(2) 0.52331(18) 0.33276(15) 0.0259(4) Uani 1 1 d . . . . .
C14 C 0.7732(2) 0.54196(17) 0.21903(15) 0.0254(4) Uani 1 1 d . . . . .
C15 C 0.7411(3) 0.83209(19) 0.09721(15) 0.0305(4) Uani 1 1 d . . . . .
C16 C 0.6968(3) 0.8488(2) -0.02509(17) 0.0376(5) Uani 1 1 d . . . . .
H16A H 0.799296 0.813078 -0.067129 0.056 Uiso 1 1 calc R U . . .
H16B H 0.694717 0.943078 -0.022933 0.056 Uiso 1 1 calc R U . . .
H16C H 0.568122 0.800962 -0.063350 0.056 Uiso 1 1 calc R U . . .
C17 C 0.9485(3) 0.9021(2) 0.15306(17) 0.0364(5) Uani 1 1 d . . . . .
H17A H 1.046534 0.859756 0.110771 0.055 Uiso 1 1 calc R U . . .
H17B H 0.977385 0.895402 0.232378 0.055 Uiso 1 1 calc R U . . .
H17C H 0.953482 0.995618 0.151562 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5894(3) 0.8977(2) 0.16558(18) 0.0386(5) Uani 1 1 d . . . . .
H18A H 0.598175 0.992403 0.167930 0.058 Uiso 1 1 calc R U . . .
H18B H 0.616777 0.886524 0.243585 0.058 Uiso 1 1 calc R U . . .
H18C H 0.456441 0.856190 0.128819 0.058 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
N1 C1 1.298(2) . ?
N1 C13 1.391(2) . ?
C1 N3 1.369(2) . ?
C1 N2 1.385(2) . ?
N3 C5 1.453(2) . ?
N3 C4 1.461(2) . ?
C3 N2 1.458(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N2 C2 1.451(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N4 C6 1.325(2) . ?
N4 C14 1.365(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C8 1.365(3) . ?
C7 C6 1.413(3) . ?
C7 H7 0.9500 . ?
C6 C15 1.527(3) . ?
C9 C8 1.411(3) . ?
C9 C14 1.417(3) . ?
C9 C10 1.421(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.366(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.438(2) . ?
C15 C16 1.534(3) . ?
C15 C18 1.536(3) . ?
C15 C17 1.541(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C1 N1 C13 121.13(15) . . ?
N1 C1 N3 126.69(16) . . ?
N1 C1 N2 119.02(16) . . ?
N3 C1 N2 114.23(16) . . ?
C1 N3 C5 121.53(16) . . ?
C1 N3 C4 122.51(16) . . ?
C5 N3 C4 114.89(15) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 N2 C2 115.80(16) . . ?
C1 N2 C3 119.25(15) . . ?
C2 N2 C3 113.61(16) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 N4 C14 119.17(16) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C7 C6 119.61(17) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N4 C6 C7 121.74(17) . . ?
N4 C6 C15 115.32(16) . . ?
C7 C6 C15 122.82(16) . . ?
C8 C9 C14 116.72(17) . . ?
C8 C9 C10 123.55(17) . . ?
C14 C9 C10 119.70(17) . . ?
C7 C8 C9 120.10(17) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C11 C10 C9 119.67(17) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.15(18) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 121.51(17) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 N1 121.46(16) . . ?
C12 C13 C14 118.16(17) . . ?
N1 C13 C14 120.06(16) . . ?
N4 C14 C9 122.45(16) . . ?
N4 C14 C13 117.93(16) . . ?
C9 C14 C13 119.53(16) . . ?
C6 C15 C16 112.96(16) . . ?
C6 C15 C18 109.89(15) . . ?
C16 C15 C18 109.34(16) . . ?
C6 C15 C17 107.31(15) . . ?
C16 C15 C17 108.30(16) . . ?
C18 C15 C17 108.93(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C13 N1 C1 N3 28.5(3) . . . . ?
C13 N1 C1 N2 -154.24(16) . . . . ?
N1 C1 N3 C5 19.5(3) . . . . ?
N2 C1 N3 C5 -157.94(16) . . . . ?
N1 C1 N3 C4 -148.14(18) . . . . ?
N2 C1 N3 C4 34.4(2) . . . . ?
N1 C1 N2 C2 17.2(2) . . . . ?
N3 C1 N2 C2 -165.13(16) . . . . ?
N1 C1 N2 C3 -124.08(19) . . . . ?
N3 C1 N2 C3 53.5(2) . . . . ?
C14 N4 C6 C7 3.6(2) . . . . ?
C14 N4 C6 C15 -172.60(14) . . . . ?
C8 C7 C6 N4 -3.8(3) . . . . ?
C8 C7 C6 C15 172.03(17) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C14 C9 C8 C7 3.5(3) . . . . ?
C10 C9 C8 C7 -174.86(17) . . . . ?
C8 C9 C10 C11 176.43(17) . . . . ?
C14 C9 C10 C11 -1.9(3) . . . . ?
C9 C10 C11 C12 2.1(3) . . . . ?
C10 C11 C12 C13 1.7(3) . . . . ?
C11 C12 C13 N1 -179.05(16) . . . . ?
C11 C12 C13 C14 -5.5(3) . . . . ?
C1 N1 C13 C12 -125.13(19) . . . . ?
C1 N1 C13 C14 61.5(2) . . . . ?
C6 N4 C14 C9 0.3(2) . . . . ?
C6 N4 C14 C13 176.97(15) . . . . ?
C8 C9 C14 N4 -3.8(2) . . . . ?
C10 C9 C14 N4 174.57(16) . . . . ?
C8 C9 C14 C13 179.60(16) . . . . ?
C10 C9 C14 C13 -2.0(2) . . . . ?
C12 C13 C14 N4 -171.13(15) . . . . ?
N1 C13 C14 N4 2.5(2) . . . . ?
C12 C13 C14 C9 5.6(2) . . . . ?
N1 C13 C14 C9 179.22(15) . . . . ?
N4 C6 C15 C16 -170.41(15) . . . . ?
C7 C6 C15 C16 13.5(2) . . . . ?
N4 C6 C15 C18 -48.0(2) . . . . ?
C7 C6 C15 C18 135.88(18) . . . . ?
N4 C6 C15 C17 70.30(19) . . . . ?
C7 C6 C15 C17 -105.82(19) . . . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_C8a
_database_code_depnum_ccdc_archive 'CCDC 2132928'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 Cu N8 O4, 2(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C36 H46 B2 Cu F8 N10 O4'
_chemical_formula_weight         919.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.585(3)
_cell_length_b                   25.270(5)
_cell_length_c                   12.065(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.75(3)
_cell_angle_gamma                90
_cell_volume                     4140.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4971

_cell_measurement_theta_min      2.37

_cell_measurement_theta_max      21.83

_exptl_crystal_description       rod

_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.616
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)

_diffrn_radiation_source         microsource

_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker APEX CCD'

_diffrn_measurement_method       'ω scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61602
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.500
_diffrn_reflns_theta_max         29.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11376
_reflns_number_gt                8247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+1.6946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11376
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.25454(2) 0.49169(2) 0.66296(2) 0.01668(7) Uani 1 1 d . . . . .
F1 F 0.36301(13) 0.24027(8) 0.52961(16) 0.0592(5) Uani 1 1 d . . . . .
B1 B 0.4585(2) 0.22833(11) 0.5638(2) 0.0280(6) Uani 1 1 d . . . . .
O1 O 0.26971(12) 0.42823(6) 0.49299(12) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.26063(16) 0.59190(8) 0.80309(17) 0.0187(4) Uani 1 1 d . . . . .
N1 N 0.31062(13) 0.54999(6) 0.76317(14) 0.0180(4) Uani 1 1 d . . . . .
O2 O 0.39492(12) 0.37522(6) 0.44362(13) 0.0268(4) Uani 1 1 d . . . . .
F2 F 0.46119(14) 0.22031(7) 0.67736(13) 0.0530(5) Uani 1 1 d . . . . .
B2 B 0.0443(2) 0.73991(11) 0.6478(2) 0.0327(6) Uani 1 1 d . . . . .
C2 C 0.34679(17) 0.65727(8) 0.69056(19) 0.0248(5) Uani 1 1 d . . . . .
H2A H 0.316189 0.687385 0.651659 0.037 Uiso 1 1 calc R U . . .
H2B H 0.351349 0.627277 0.639478 0.037 Uiso 1 1 calc R U . . .
H2C H 0.412958 0.667179 0.717769 0.037 Uiso 1 1 calc R U . . .
N2 N 0.28698(14) 0.64231(7) 0.78416(15) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.26675(18) 0.68533(8) 0.86183(19) 0.0257(5) Uani 1 1 d . . . . .
H3A H 0.326997 0.705863 0.876165 0.039 Uiso 1 1 calc R U . . .
H3B H 0.244191 0.670419 0.931600 0.039 Uiso 1 1 calc R U . . .
H3C H 0.215529 0.708465 0.829601 0.039 Uiso 1 1 calc R U . . .
N3 N 0.17923(14) 0.58213(7) 0.86045(15) 0.0219(4) Uani 1 1 d . . . . .
O3 O 0.23317(11) 0.56914(6) 0.52310(12) 0.0223(3) Uani 1 1 d . . . . .
F3 F 0.49228(12) 0.18331(6) 0.51158(12) 0.0403(4) Uani 1 1 d . . . . .
C4 C 0.09219(17) 0.61657(9) 0.8555(2) 0.0285(5) Uani 1 1 d . . . . .
H4A H 0.032906 0.594986 0.843355 0.043 Uiso 1 1 calc R U . . .
H4B H 0.097942 0.641787 0.794336 0.043 Uiso 1 1 calc R U . . .
H4C H 0.087604 0.635935 0.925539 0.043 Uiso 1 1 calc R U . . .
N4 N 0.39435(13) 0.47947(6) 0.63663(14) 0.0168(3) Uani 1 1 d . . . . .
O4 O 0.10545(11) 0.62301(6) 0.47982(12) 0.0227(3) Uani 1 1 d . . . . .
F4 F 0.51968(14) 0.26997(6) 0.54001(19) 0.0643(6) Uani 1 1 d . . . . .
C5 C 0.17103(18) 0.53420(9) 0.92797(18) 0.0267(5) Uani 1 1 d . . . . .
H5A H 0.145284 0.543482 1.000429 0.040 Uiso 1 1 calc R U . . .
H5B H 0.236148 0.517922 0.938217 0.040 Uiso 1 1 calc R U . . .
H5C H 0.126180 0.509155 0.890400 0.040 Uiso 1 1 calc R U . . .
N5 N 0.20103(13) 0.42373(6) 0.73020(14) 0.0173(3) Uani 1 1 d . . . . .
F5 F 0.13141(11) 0.71296(7) 0.64095(14) 0.0456(4) Uani 1 1 d . . . . .
C6 C 0.43124(16) 0.44289(8) 0.56942(17) 0.0194(4) Uani 1 1 d . . . . .
N6 N 0.21070(13) 0.33062(6) 0.70710(15) 0.0198(4) Uani 1 1 d . . . . .
F6 F 0.0441(2) 0.78276(9) 0.57994(19) 0.1038(10) Uani 1 1 d . . . . .
C7 C 0.53240(16) 0.43295(8) 0.56539(17) 0.0221(4) Uani 1 1 d . . . . .
H7 H 0.556501 0.406549 0.517172 0.026 Uiso 1 1 calc R U . . .
N7 N 0.34034(13) 0.37707(7) 0.78715(15) 0.0206(4) Uani 1 1 d . . . . .
F7 F 0.03358(13) 0.75690(7) 0.75570(14) 0.0571(5) Uani 1 1 d . . . . .
C8 C 0.59623(16) 0.46159(8) 0.63145(18) 0.0222(4) Uani 1 1 d . . . . .
H8 H 0.664845 0.454419 0.630544 0.027 Uiso 1 1 calc R U . . .
N8 N 0.11401(13) 0.50779(6) 0.64401(13) 0.0159(3) Uani 1 1 d . . . . .
F8 F -0.03232(13) 0.70657(9) 0.6197(2) 0.0822(8) Uani 1 1 d . . . . .
C9 C 0.56068(16) 0.50176(8) 0.70101(17) 0.0200(4) Uani 1 1 d . . . . .
N9 N 0.67902(17) 0.10003(9) 0.3672(2) 0.0424(6) Uani 1 1 d . . . . .
C10 C 0.62083(16) 0.53358(9) 0.77109(18) 0.0242(5) Uani 1 1 d . . . . .
H10 H 0.690191 0.528700 0.774212 0.029 Uiso 1 1 calc R U . . .
N10 N 0.16970(18) 0.42492(10) 1.0854(2) 0.0470(6) Uani 1 1 d . . . . .
C11 C 0.57831(17) 0.57145(9) 0.83432(18) 0.0251(5) Uani 1 1 d . . . . .
H11 H 0.619410 0.593249 0.880195 0.030 Uiso 1 1 calc R U . . .
C12 C 0.47559(16) 0.57947(8) 0.83416(18) 0.0225(4) Uani 1 1 d . . . . .
H12 H 0.448968 0.605961 0.880406 0.027 Uiso 1 1 calc R U . . .
C13 C 0.41337(15) 0.54925(8) 0.76751(16) 0.0174(4) Uani 1 1 d . . . . .
C14 C 0.45682(15) 0.50965(8) 0.70007(16) 0.0180(4) Uani 1 1 d . . . . .
C17 C 0.24849(16) 0.37713(8) 0.74233(17) 0.0181(4) Uani 1 1 d . . . . .
C16 C 0.3289(2) 0.34392(9) 0.3723(2) 0.0328(6) Uani 1 1 d . . . . .
H16A H 0.367585 0.319992 0.326932 0.049 Uiso 1 1 calc R U . . .
H16B H 0.289782 0.367561 0.323964 0.049 Uiso 1 1 calc R U . . .
H16C H 0.284768 0.323165 0.418214 0.049 Uiso 1 1 calc R U . . .
C15 C 0.35551(17) 0.41496(8) 0.49812(17) 0.0205(4) Uani 1 1 d . . . . .
C18 C 0.13900(17) 0.32675(8) 0.61420(19) 0.0242(5) Uani 1 1 d . . . . .
H18A H 0.159404 0.298894 0.563274 0.036 Uiso 1 1 calc R U . . .
H18B H 0.135602 0.360640 0.574776 0.036 Uiso 1 1 calc R U . . .
H18C H 0.074053 0.318136 0.642443 0.036 Uiso 1 1 calc R U . . .
C19 C 0.23137(18) 0.28109(8) 0.76687(19) 0.0251(5) Uani 1 1 d . . . . .
H19A H 0.169324 0.262850 0.780888 0.038 Uiso 1 1 calc R U . . .
H19B H 0.265624 0.288979 0.837610 0.038 Uiso 1 1 calc R U . . .
H19C H 0.272977 0.258375 0.722034 0.038 Uiso 1 1 calc R U . . .
C20 C 0.41599(17) 0.33969(9) 0.7534(2) 0.0254(5) Uani 1 1 d . . . . .
H20A H 0.477672 0.358745 0.741876 0.038 Uiso 1 1 calc R U . . .
H20B H 0.394505 0.322304 0.684175 0.038 Uiso 1 1 calc R U . . .
H20C H 0.426468 0.312988 0.811445 0.038 Uiso 1 1 calc R U . . .
C21 C 0.37077(18) 0.41417(8) 0.87451(19) 0.0256(5) Uani 1 1 d . . . . .
H21A H 0.399974 0.394567 0.937413 0.038 Uiso 1 1 calc R U . . .
H21B H 0.313289 0.433967 0.898851 0.038 Uiso 1 1 calc R U . . .
H21C H 0.419464 0.438861 0.845858 0.038 Uiso 1 1 calc R U . . .
C22 C 0.07478(16) 0.55011(8) 0.59320(16) 0.0187(4) Uani 1 1 d . . . . .
C23 C -0.02564(16) 0.56256(8) 0.59753(17) 0.0214(4) Uani 1 1 d . . . . .
H23 H -0.051268 0.593157 0.561139 0.026 Uiso 1 1 calc R U . . .
C24 C -0.08591(16) 0.52999(9) 0.65490(17) 0.0219(4) Uani 1 1 d . . . . .
H24 H -0.153729 0.538483 0.660113 0.026 Uiso 1 1 calc R U . . .
C25 C -0.04831(15) 0.48367(8) 0.70669(16) 0.0182(4) Uani 1 1 d . . . . .
C26 C -0.10560(16) 0.44763(9) 0.76642(17) 0.0224(4) Uani 1 1 d . . . . .
H26 H -0.173789 0.453917 0.775759 0.027 Uiso 1 1 calc R U . . .
C27 C -0.06134(16) 0.40340(9) 0.81076(17) 0.0224(4) Uani 1 1 d . . . . .
H27 H -0.100102 0.379115 0.850780 0.027 Uiso 1 1 calc R U . . .
C28 C 0.03965(16) 0.39262(8) 0.79913(17) 0.0214(4) Uani 1 1 d . . . . .
H28 H 0.067114 0.361290 0.830696 0.026 Uiso 1 1 calc R U . . .
C29 C 0.09926(15) 0.42696(8) 0.74250(16) 0.0166(4) Uani 1 1 d . . . . .
C30 C 0.05382(15) 0.47337(8) 0.69729(16) 0.0169(4) Uani 1 1 d . . . . .
C31 C 0.14714(16) 0.58175(8) 0.52883(16) 0.0183(4) Uani 1 1 d . . . . .
C32 C 0.17008(18) 0.65779(9) 0.41912(19) 0.0269(5) Uani 1 1 d . . . . .
H32A H 0.130994 0.685899 0.383171 0.040 Uiso 1 1 calc R U . . .
H32B H 0.203824 0.637335 0.362675 0.040 Uiso 1 1 calc R U . . .
H32C H 0.218917 0.673559 0.470660 0.040 Uiso 1 1 calc R U . . .
C33 C 0.67166(18) 0.14405(10) 0.3495(2) 0.0296(5) Uani 1 1 d . . . . .
C34 C 0.6643(2) 0.20064(10) 0.3290(2) 0.0363(6) Uani 1 1 d . . . . .
H34A H 0.634433 0.206716 0.255135 0.054 Uiso 1 1 calc R U . . .
H34B H 0.730270 0.216390 0.332927 0.054 Uiso 1 1 calc R U . . .
H34C H 0.623362 0.216955 0.385054 0.054 Uiso 1 1 calc R U . . .
C35 C 0.15687(18) 0.38078(11) 1.0851(2) 0.0326(6) Uani 1 1 d . . . . .
C36 C 0.1403(2) 0.32400(11) 1.0858(3) 0.0463(7) Uani 1 1 d . . . . .
H36A H 0.095678 0.314370 1.023664 0.069 Uiso 1 1 calc R U . . .
H36B H 0.110814 0.313753 1.155720 0.069 Uiso 1 1 calc R U . . .
H36C H 0.203222 0.305561 1.078390 0.069 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
Cu01 N8 1.9585(18) . ?
Cu01 N4 1.9597(18) . ?
Cu01 N1 2.0387(17) . ?
Cu01 N5 2.0425(17) . ?
F1 B1 1.383(3) . ?
B1 F4 1.376(3) . ?
B1 F2 1.384(3) . ?
B1 F3 1.386(3) . ?
O1 C15 1.213(3) . ?
C1 N2 1.344(3) . ?
C1 N3 1.345(3) . ?
C1 N1 1.355(3) . ?
N1 C13 1.395(3) . ?
O2 C15 1.322(2) . ?
O2 C16 1.457(3) . ?
B2 F6 1.358(4) . ?
B2 F5 1.370(3) . ?
B2 F8 1.374(4) . ?
B2 F7 1.383(3) . ?
C2 N2 1.461(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.467(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C5 1.466(3) . ?
N3 C4 1.468(3) . ?
O3 C31 1.215(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C6 1.337(3) . ?
N4 C14 1.359(3) . ?
O4 C31 1.318(2) . ?
O4 C32 1.456(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C17 1.348(2) . ?
N5 C29 1.397(3) . ?
C6 C7 1.399(3) . ?
C6 C15 1.498(3) . ?
N6 C17 1.346(3) . ?
N6 C18 1.465(3) . ?
N6 C19 1.467(3) . ?
C7 C8 1.367(3) . ?
C7 H7 0.9500 . ?
N7 C17 1.345(3) . ?
N7 C21 1.461(3) . ?
N7 C20 1.463(3) . ?
C8 C9 1.412(3) . ?
C8 H8 0.9500 . ?
N8 C22 1.336(3) . ?
N8 C30 1.368(3) . ?
C9 C10 1.410(3) . ?
C9 C14 1.425(3) . ?
N9 C33 1.136(3) . ?
C10 C11 1.363(3) . ?
C10 H10 0.9500 . ?
N10 C35 1.129(3) . ?
C11 C12 1.410(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.429(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.403(3) . ?
C22 C31 1.502(3) . ?
C23 C24 1.364(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(3) . ?
C25 C30 1.420(3) . ?
C26 C27 1.370(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.426(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.454(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.452(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
N8 Cu01 N4 163.72(7) . . ?
N8 Cu01 N1 105.33(7) . . ?
N4 Cu01 N1 82.15(7) . . ?
N8 Cu01 N5 82.16(7) . . ?
N4 Cu01 N5 106.88(7) . . ?
N1 Cu01 N5 120.20(7) . . ?
F4 B1 F1 109.7(2) . . ?
F4 B1 F2 108.7(2) . . ?
F1 B1 F2 108.9(2) . . ?
F4 B1 F3 108.8(2) . . ?
F1 B1 F3 111.3(2) . . ?
F2 B1 F3 109.3(2) . . ?
N2 C1 N3 119.25(18) . . ?
N2 C1 N1 122.78(19) . . ?
N3 C1 N1 117.93(18) . . ?
C1 N1 C13 120.60(17) . . ?
C1 N1 Cu01 126.40(14) . . ?
C13 N1 Cu01 111.58(12) . . ?
C15 O2 C16 117.00(19) . . ?
F6 B2 F5 110.2(3) . . ?
F6 B2 F8 110.7(3) . . ?
F5 B2 F8 109.3(2) . . ?
F6 B2 F7 108.8(2) . . ?
F5 B2 F7 109.1(2) . . ?
F8 B2 F7 108.7(3) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N2 C2 122.26(17) . . ?
C1 N2 C3 122.52(18) . . ?
C2 N2 C3 114.93(17) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 N3 C5 121.02(18) . . ?
C1 N3 C4 122.96(19) . . ?
C5 N3 C4 115.95(18) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 N4 C14 119.35(18) . . ?
C6 N4 Cu01 126.18(15) . . ?
C14 N4 Cu01 114.32(13) . . ?
C31 O4 C32 116.48(17) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 N5 C29 120.72(17) . . ?
C17 N5 Cu01 127.06(14) . . ?
C29 N5 Cu01 111.00(12) . . ?
N4 C6 C7 122.1(2) . . ?
N4 C6 C15 114.23(19) . . ?
C7 C6 C15 123.62(19) . . ?
C17 N6 C18 122.53(17) . . ?
C17 N6 C19 121.61(18) . . ?
C18 N6 C19 115.58(17) . . ?
C8 C7 C6 119.40(19) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C17 N7 C21 121.87(18) . . ?
C17 N7 C20 122.68(18) . . ?
C21 N7 C20 115.44(18) . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C22 N8 C30 119.28(18) . . ?
C22 N8 Cu01 126.43(15) . . ?
C30 N8 Cu01 114.06(13) . . ?
C10 C9 C8 124.4(2) . . ?
C10 C9 C14 118.73(19) . . ?
C8 C9 C14 116.9(2) . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 122.4(2) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 N1 127.51(18) . . ?
C12 C13 C14 117.60(19) . . ?
N1 C13 C14 114.73(18) . . ?
N4 C14 C9 121.81(18) . . ?
N4 C14 C13 116.86(18) . . ?
C9 C14 C13 121.32(19) . . ?
N7 C17 N6 117.78(18) . . ?
N7 C17 N5 118.65(18) . . ?
N6 C17 N5 123.49(19) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C15 O2 126.0(2) . . ?
O1 C15 C6 122.77(19) . . ?
O2 C15 C6 111.22(19) . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 C23 122.51(19) . . ?
N8 C22 C31 113.91(18) . . ?
C23 C22 C31 123.55(18) . . ?
C24 C23 C22 118.9(2) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 124.2(2) . . ?
C26 C25 C30 118.58(19) . . ?
C24 C25 C30 117.19(19) . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 122.4(2) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 N5 127.78(19) . . ?
C28 C29 C30 116.88(19) . . ?
N5 C29 C30 115.18(17) . . ?
N8 C30 C25 121.39(18) . . ?
N8 C30 C29 116.41(18) . . ?
C25 C30 C29 122.21(19) . . ?
O3 C31 O4 125.63(19) . . ?
O3 C31 C22 122.39(18) . . ?
O4 C31 C22 111.97(18) . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C33 C34 178.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N10 C35 C36 179.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
N2 C1 N1 C13 43.2(3) . . . . ?
N3 C1 N1 C13 -139.3(2) . . . . ?
N2 C1 N1 Cu01 -122.1(2) . . . . ?
N3 C1 N1 Cu01 55.4(3) . . . . ?
N3 C1 N2 C2 -155.2(2) . . . . ?
N1 C1 N2 C2 22.2(3) . . . . ?
N3 C1 N2 C3 31.3(3) . . . . ?
N1 C1 N2 C3 -151.2(2) . . . . ?
N2 C1 N3 C5 -150.5(2) . . . . ?
N1 C1 N3 C5 32.0(3) . . . . ?
N2 C1 N3 C4 32.7(3) . . . . ?
N1 C1 N3 C4 -144.9(2) . . . . ?
C14 N4 C6 C7 2.7(3) . . . . ?
Cu01 N4 C6 C7 -172.48(15) . . . . ?
C14 N4 C6 C15 -175.88(17) . . . . ?
Cu01 N4 C6 C15 8.9(2) . . . . ?
N4 C6 C7 C8 -0.4(3) . . . . ?
C15 C6 C7 C8 178.06(19) . . . . ?
C6 C7 C8 C9 -1.6(3) . . . . ?
C7 C8 C9 C10 -179.4(2) . . . . ?
C7 C8 C9 C14 1.3(3) . . . . ?
C8 C9 C10 C11 179.6(2) . . . . ?
C14 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C11 C12 C13 N1 175.5(2) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C1 N1 C13 C12 19.1(3) . . . . ?
Cu01 N1 C13 C12 -173.62(18) . . . . ?
C1 N1 C13 C14 -165.67(18) . . . . ?
Cu01 N1 C13 C14 1.6(2) . . . . ?
C6 N4 C14 C9 -3.0(3) . . . . ?
Cu01 N4 C14 C9 172.74(15) . . . . ?
C6 N4 C14 C13 178.01(18) . . . . ?
Cu01 N4 C14 C13 -6.2(2) . . . . ?
C10 C9 C14 N4 -178.30(19) . . . . ?
C8 C9 C14 N4 1.0(3) . . . . ?
C10 C9 C14 C13 0.6(3) . . . . ?
C8 C9 C14 C13 179.94(19) . . . . ?
C12 C13 C14 N4 178.66(18) . . . . ?
N1 C13 C14 N4 3.0(3) . . . . ?
C12 C13 C14 C9 -0.3(3) . . . . ?
N1 C13 C14 C9 -176.02(18) . . . . ?
C21 N7 C17 N6 -148.2(2) . . . . ?
C20 N7 C17 N6 30.9(3) . . . . ?
C21 N7 C17 N5 34.9(3) . . . . ?
C20 N7 C17 N5 -146.0(2) . . . . ?
C18 N6 C17 N7 -149.7(2) . . . . ?
C19 N6 C17 N7 36.7(3) . . . . ?
C18 N6 C17 N5 27.1(3) . . . . ?
C19 N6 C17 N5 -146.6(2) . . . . ?
C29 N5 C17 N7 -145.45(19) . . . . ?
Cu01 N5 C17 N7 48.4(3) . . . . ?
C29 N5 C17 N6 37.8(3) . . . . ?
Cu01 N5 C17 N6 -128.36(19) . . . . ?
C16 O2 C15 O1 -1.2(3) . . . . ?
C16 O2 C15 C6 178.93(17) . . . . ?
N4 C6 C15 O1 7.6(3) . . . . ?
C7 C6 C15 O1 -171.0(2) . . . . ?
N4 C6 C15 O2 -172.52(17) . . . . ?
C7 C6 C15 O2 8.9(3) . . . . ?
C30 N8 C22 C23 3.8(3) . . . . ?
Cu01 N8 C22 C23 -170.32(15) . . . . ?
C30 N8 C22 C31 -174.42(17) . . . . ?
Cu01 N8 C22 C31 11.5(2) . . . . ?
N8 C22 C23 C24 -0.6(3) . . . . ?
C31 C22 C23 C24 177.40(19) . . . . ?
C22 C23 C24 C25 -1.7(3) . . . . ?
C23 C24 C25 C26 -179.3(2) . . . . ?
C23 C24 C25 C30 0.8(3) . . . . ?
C24 C25 C26 C27 178.4(2) . . . . ?
C30 C25 C26 C27 -1.6(3) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 N5 175.37(19) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C17 N5 C29 C28 22.1(3) . . . . ?
Cu01 N5 C29 C28 -169.65(18) . . . . ?
C17 N5 C29 C30 -162.60(18) . . . . ?
Cu01 N5 C29 C30 5.6(2) . . . . ?
C22 N8 C30 C25 -4.7(3) . . . . ?
Cu01 N8 C30 C25 170.15(15) . . . . ?
C22 N8 C30 C29 175.37(17) . . . . ?
Cu01 N8 C30 C29 -9.8(2) . . . . ?
C26 C25 C30 N8 -177.54(18) . . . . ?
C24 C25 C30 N8 2.4(3) . . . . ?
C26 C25 C30 C29 2.4(3) . . . . ?
C24 C25 C30 C29 -177.63(19) . . . . ?
C28 C29 C30 N8 178.29(18) . . . . ?
N5 C29 C30 N8 2.5(3) . . . . ?
C28 C29 C30 C25 -1.7(3) . . . . ?
N5 C29 C30 C25 -177.48(18) . . . . ?
C32 O4 C31 O3 -3.7(3) . . . . ?
C32 O4 C31 C22 177.34(17) . . . . ?
N8 C22 C31 O3 0.9(3) . . . . ?
C23 C22 C31 O3 -177.3(2) . . . . ?
N8 C22 C31 O4 179.83(17) . . . . ?
C23 C22 C31 O4 1.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2B O3 0.98 2.56 3.352(3) 137.5 . yes
C2 H2C F2 0.98 2.49 3.410(3) 156.5 2_656 yes
C3 H3C F5 0.98 2.52 3.266(3) 133.0 . yes
C12 H12 F3 0.95 2.47 3.239(3) 138.2 2_656 yes
C16 H16A F2 0.98 2.46 3.415(3) 164.6 4_565 yes
C18 H18C F7 0.98 2.48 3.362(3) 149.5 2_546 yes
C20 H20C F3 0.98 2.55 3.305(3) 133.7 4_566 yes
C21 H21A F3 0.98 2.49 3.371(3) 150.1 4_566 yes
C32 H32A F7 0.98 2.47 3.428(3) 166.9 4_575 yes
C34 H34C F3 0.98 2.53 3.290(3) 134.5 . yes
C36 H36A F6 0.98 2.38 3.325(4) 161.8 2_546 yes
C36 H36C F1 0.98 2.55 3.518(4) 171.8 4_566 yes

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_C5
_database_code_depnum_ccdc_archive 'CCDC 2132925'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H56 Cu N8, F6 P, C H2 Cl2'
_chemical_formula_sum            'C41 H58 Cl2 Cu F6 N8 P'
_chemical_formula_weight         942.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.117(3)
_cell_length_b                   13.265(3)
_cell_length_c                   15.609(3)
_cell_angle_alpha                73.50(3)
_cell_angle_beta                 76.04(3)
_cell_angle_gamma                61.06(3)
_cell_volume                     2261.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1592

_cell_measurement_theta_min      2.38

_cell_measurement_theta_max      20.54

_exptl_crystal_description       block

_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.700
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource

_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker APEX CCD'

_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26022
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         25.674
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8504
_reflns_number_gt                5539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+0.3623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8504
_refine_ls_number_parameters     580
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42953(4) 0.31157(4) 0.77320(3) 0.02087(14) Uani 1 1 d . . . . .
C1 C 0.1868(3) 0.3563(3) 0.7557(2) 0.0236(9) Uani 1 1 d . . . . .
N1 N 0.2590(3) 0.3463(3) 0.80881(19) 0.0211(7) Uani 1 1 d . . . . .
Cl1 Cl 0.05800(13) -0.10155(13) 0.61167(8) 0.0584(4) Uani 1 1 d . . . . .
N3 N 0.1267(3) 0.2917(3) 0.7759(2) 0.0274(8) Uani 1 1 d . . . . .
C3 C 0.1628(4) 0.4065(4) 0.5941(3) 0.0380(11) Uani 1 1 d . . . . .
H3A H 0.089632 0.468992 0.571490 0.057 Uiso 1 1 calc R U . . .
H3B H 0.159912 0.330954 0.608738 0.057 Uiso 1 1 calc R U . . .
H3C H 0.229224 0.403280 0.547743 0.057 Uiso 1 1 calc R U . . .
Cl2 Cl 0.15659(12) 0.01253(12) 0.67905(8) 0.0543(4) Uani 1 1 d . . . . .
C2 C 0.2067(4) 0.5272(4) 0.6606(3) 0.0338(10) Uani 1 1 d . . . . .
H2A H 0.158195 0.593407 0.617494 0.051 Uiso 1 1 calc R U . . .
H2B H 0.289822 0.501607 0.636677 0.051 Uiso 1 1 calc R U . . .
H2C H 0.191974 0.551642 0.717839 0.051 Uiso 1 1 calc R U . . .
N2 N 0.1774(3) 0.4308(3) 0.67529(19) 0.0257(8) Uani 1 1 d . . . . .
N4 N 0.4340(3) 0.2406(3) 0.91047(19) 0.0200(7) Uani 1 1 d . . . . .
C4 C 0.0078(4) 0.3422(4) 0.7532(3) 0.0436(12) Uani 1 1 d . . . . .
H4A H 0.003828 0.292392 0.719464 0.065 Uiso 1 1 calc R U . . .
H4B H -0.012959 0.421136 0.716327 0.065 Uiso 1 1 calc R U . . .
H4C H -0.047367 0.346859 0.808644 0.065 Uiso 1 1 calc R U . . .
N5 N 0.5527(3) 0.2485(3) 0.67017(18) 0.0203(7) Uani 1 1 d . . . . .
C5 C 0.1634(4) 0.1802(4) 0.8386(3) 0.0329(10) Uani 1 1 d . . . . .
H5A H 0.151353 0.125142 0.816386 0.049 Uiso 1 1 calc R U . . .
H5B H 0.116934 0.191627 0.897580 0.049 Uiso 1 1 calc R U . . .
H5C H 0.246742 0.148267 0.844348 0.049 Uiso 1 1 calc R U . . .
N6 N 0.5116(3) 0.1088(3) 0.64610(19) 0.0277(8) Uani 1 1 d . . . . .
C6 C 0.5260(3) 0.1907(3) 0.9563(2) 0.0204(8) Uani 1 1 d . . . . .
N7 N 0.5397(3) 0.2422(3) 0.52195(19) 0.0244(7) Uani 1 1 d . . . . .
C7 C 0.5094(4) 0.1805(3) 1.0513(2) 0.0261(9) Uani 1 1 d . . . . .
H7 H 0.575614 0.144698 1.083096 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2999(3) 0.2714(3) 1.0502(2) 0.0246(9) Uani 1 1 d . . . . .
N8 N 0.5051(3) 0.4253(3) 0.74693(18) 0.0190(7) Uani 1 1 d . . . . .
C8 C 0.3998(4) 0.2214(3) 1.0967(2) 0.0261(9) Uani 1 1 d . . . . .
H8 H 0.389600 0.216685 1.159818 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1839(4) 0.3106(3) 1.0930(3) 0.0274(9) Uani 1 1 d . . . . .
H10 H 0.167947 0.305004 1.156390 0.033 Uiso 1 1 calc R U . . .
C11 C 0.0945(4) 0.3570(4) 1.0419(3) 0.0287(10) Uani 1 1 d . . . . .
H11 H 0.015975 0.382597 1.070663 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1157(3) 0.3678(3) 0.9476(2) 0.0252(9) Uani 1 1 d . . . . .
H12 H 0.051120 0.401883 0.914150 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2279(3) 0.3301(3) 0.9028(2) 0.0206(8) Uani 1 1 d . . . . .
C14 C 0.3229(3) 0.2794(3) 0.9554(2) 0.0198(8) Uani 1 1 d . . . . .
C15 C 0.6463(3) 0.1459(3) 0.9038(2) 0.0226(9) Uani 1 1 d . . . . .
H15 H 0.636270 0.164225 0.838827 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7147(3) 0.2075(4) 0.9130(3) 0.0272(9) Uani 1 1 d . . . . .
H16A H 0.671414 0.292890 0.889962 0.033 Uiso 1 1 calc R U . . .
H16B H 0.720445 0.195864 0.977539 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8372(3) 0.1613(4) 0.8619(3) 0.0314(10) Uani 1 1 d . . . . .
H17A H 0.880105 0.199514 0.873234 0.038 Uiso 1 1 calc R U . . .
H17B H 0.831464 0.181950 0.796574 0.038 Uiso 1 1 calc R U . . .
C18 C 0.9054(4) 0.0289(4) 0.8899(3) 0.0355(11) Uani 1 1 d . . . . .
H18A H 0.918792 0.008540 0.953622 0.043 Uiso 1 1 calc R U . . .
H18B H 0.982906 0.001337 0.852636 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8380(4) -0.0324(4) 0.8782(3) 0.0360(11) Uani 1 1 d . . . . .
H19A H 0.830710 -0.017607 0.813561 0.043 Uiso 1 1 calc R U . . .
H19B H 0.882098 -0.118281 0.898997 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7161(3) 0.0119(3) 0.9315(3) 0.0283(9) Uani 1 1 d . . . . .
H20A H 0.723504 -0.009300 0.996581 0.034 Uiso 1 1 calc R U . . .
H20B H 0.673070 -0.026669 0.920874 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5373(3) 0.2001(3) 0.6129(2) 0.0218(9) Uani 1 1 d . . . . .
C22 C 0.5417(4) 0.0382(4) 0.7351(3) 0.0395(11) Uani 1 1 d . . . . .
H22A H 0.556165 -0.042249 0.737785 0.059 Uiso 1 1 calc R U . . .
H22B H 0.476695 0.072358 0.780963 0.059 Uiso 1 1 calc R U . . .
H22C H 0.612597 0.037252 0.746349 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4276(4) 0.0938(4) 0.6106(3) 0.0438(12) Uani 1 1 d . . . . .
H23A H 0.465184 0.016080 0.594777 0.066 Uiso 1 1 calc R U . . .
H23B H 0.401327 0.154617 0.556827 0.066 Uiso 1 1 calc R U . . .
H23C H 0.359874 0.100558 0.656375 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5823(4) 0.1655(4) 0.4571(3) 0.0376(11) Uani 1 1 d . . . . .
H24A H 0.648218 0.174152 0.415881 0.056 Uiso 1 1 calc R U . . .
H24B H 0.518817 0.187229 0.422643 0.056 Uiso 1 1 calc R U . . .
H24C H 0.608346 0.083682 0.489157 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5161(4) 0.3629(4) 0.4833(3) 0.0311(10) Uani 1 1 d . . . . .
H25A H 0.464437 0.393834 0.436512 0.047 Uiso 1 1 calc R U . . .
H25B H 0.590113 0.366936 0.456669 0.047 Uiso 1 1 calc R U . . .
H25C H 0.477816 0.409819 0.530421 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4778(3) 0.5113(3) 0.7893(2) 0.0212(8) Uani 1 1 d . . . . .
C27 C 0.5561(3) 0.5589(4) 0.7809(2) 0.0260(9) Uani 1 1 d . . . . .
H27 H 0.535973 0.618385 0.812937 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6603(3) 0.5201(4) 0.7269(2) 0.0265(9) Uani 1 1 d . . . . .
H28 H 0.712768 0.552554 0.721383 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6905(3) 0.4314(3) 0.6792(2) 0.0228(9) Uani 1 1 d . . . . .
C30 C 0.7958(3) 0.3889(4) 0.6180(2) 0.0258(9) Uani 1 1 d . . . . .
H30 H 0.850635 0.419804 0.607522 0.031 Uiso 1 1 calc R U . . .
C31 C 0.8160(3) 0.3038(4) 0.5751(2) 0.0270(9) Uani 1 1 d . . . . .
H31 H 0.885312 0.276383 0.533872 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7376(3) 0.2550(4) 0.5897(2) 0.0257(9) Uani 1 1 d . . . . .
H32 H 0.756077 0.193960 0.559825 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6334(3) 0.2946(3) 0.6473(2) 0.0214(9) Uani 1 1 d . . . . .
C34 C 0.6101(3) 0.3853(3) 0.6922(2) 0.0188(8) Uani 1 1 d . . . . .
C35 C 0.3575(3) 0.5572(3) 0.8419(2) 0.0210(8) Uani 1 1 d . . . . .
H35 H 0.321689 0.505997 0.840872 0.025 Uiso 1 1 calc R U . . .
C36 C 0.3566(3) 0.5545(4) 0.9413(2) 0.0266(9) Uani 1 1 d . . . . .
H36A H 0.405882 0.473324 0.971014 0.032 Uiso 1 1 calc R U . . .
H36B H 0.390366 0.605452 0.944842 0.032 Uiso 1 1 calc R U . . .
C37 C 0.2316(3) 0.5969(4) 0.9901(2) 0.0275(9) Uani 1 1 d . . . . .
H37A H 0.201382 0.540550 0.992431 0.033 Uiso 1 1 calc R U . . .
H37B H 0.232565 0.599055 1.052749 0.033 Uiso 1 1 calc R U . . .
C38 C 0.1502(3) 0.7180(4) 0.9436(2) 0.0269(9) Uani 1 1 d . . . . .
H38A H 0.173735 0.776258 0.949044 0.032 Uiso 1 1 calc R U . . .
H38B H 0.069013 0.739316 0.973999 0.032 Uiso 1 1 calc R U . . .
C39 C 0.1529(3) 0.7232(4) 0.8436(2) 0.0282(9) Uani 1 1 d . . . . .
H39A H 0.119971 0.672584 0.837852 0.034 Uiso 1 1 calc R U . . .
H39B H 0.103885 0.804821 0.814406 0.034 Uiso 1 1 calc R U . . .
C40 C 0.2792(3) 0.6818(3) 0.7963(2) 0.0238(9) Uani 1 1 d . . . . .
H40A H 0.280001 0.683481 0.732302 0.029 Uiso 1 1 calc R U . . .
H40B H 0.310185 0.735836 0.798288 0.029 Uiso 1 1 calc R U . . .
C41 C 0.0840(5) 0.0192(4) 0.5941(4) 0.0580(15) Uani 1 1 d . . . . .
H41A H 0.008140 0.091077 0.591473 0.070 Uiso 1 1 calc R U . . .
H41B H 0.132299 0.025066 0.535126 0.070 Uiso 1 1 calc R U . . .
P1 P 0.1860(6) 0.2473(6) 0.3954(6) 0.0359(4) Uani 0.661(7) 1 d D . P A 1
F1 F 0.0775(6) 0.2727(10) 0.3523(6) 0.140(4) Uani 0.661(7) 1 d D . P A 1
F2 F 0.1412(5) 0.3803(4) 0.3942(4) 0.069(2) Uani 0.661(7) 1 d D . P A 1
F3 F 0.0809(8) 0.2629(12) 0.4741(9) 0.096(4) Uani 0.661(7) 1 d D . P A 1
F4 F 0.2253(8) 0.1129(5) 0.4071(7) 0.129(4) Uani 0.661(7) 1 d D . P A 1
F5 F 0.2879(7) 0.2303(13) 0.4423(5) 0.158(5) Uani 0.661(7) 1 d D . P A 1
F6 F 0.2623(8) 0.2498(8) 0.3002(4) 0.065(2) Uani 0.661(7) 1 d D . P A 1
P1' P 0.1824(13) 0.2476(11) 0.3925(12) 0.0359(4) Uani 0.339(7) 1 d . . P A 2
F1' F 0.1672(18) 0.1759(17) 0.3409(10) 0.112(6) Uani 0.339(7) 1 d . . P A 2
F2' F 0.1251(9) 0.3635(10) 0.3256(9) 0.087(5) Uani 0.339(7) 1 d . . P A 2
F3' F 0.1189(19) 0.235(3) 0.494(2) 0.096(4) Uani 0.339(7) 1 d . . P A 2
F4' F 0.2636(8) 0.1368(10) 0.4552(7) 0.052(3) Uani 0.339(7) 1 d . . P A 2
F5' F 0.2301(14) 0.307(3) 0.4324(12) 0.158(5) Uani 0.339(7) 1 d . . P A 2
F6' F 0.3028(18) 0.2312(18) 0.3238(9) 0.065(2) Uani 0.339(7) 1 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 N1 2.018(3) . ?
Cu1 N5 2.024(3) . ?
Cu1 N8 2.081(3) . ?
Cu1 N4 2.084(3) . ?
C1 N1 1.340(4) . ?
C1 N2 1.349(5) . ?
C1 N3 1.356(5) . ?
N1 C13 1.407(4) . ?
Cl1 C41 1.729(5) . ?
N3 C5 1.447(5) . ?
N3 C4 1.458(5) . ?
C3 N2 1.469(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Cl2 C41 1.771(5) . ?
C2 N2 1.449(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N4 C6 1.334(4) . ?
N4 C14 1.366(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C21 1.338(4) . ?
N5 C33 1.393(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C21 1.343(5) . ?
N6 C23 1.459(5) . ?
N6 C22 1.460(5) . ?
C6 C7 1.423(5) . ?
C6 C15 1.503(5) . ?
N7 C21 1.369(4) . ?
N7 C25 1.444(5) . ?
N7 C24 1.461(5) . ?
C7 C8 1.354(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.404(5) . ?
C9 C14 1.421(5) . ?
C9 C8 1.425(5) . ?
N8 C26 1.336(5) . ?
N8 C34 1.374(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.366(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.431(5) . ?
C15 C16 1.526(5) . ?
C15 C20 1.538(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.516(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.519(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.529(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.523(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.409(5) . ?
C26 C35 1.504(5) . ?
C27 C28 1.361(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.414(5) . ?
C28 H28 0.9500 . ?
C29 C34 1.407(5) . ?
C29 C30 1.433(5) . ?
C30 C31 1.360(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.433(5) . ?
C35 C40 1.528(5) . ?
C35 C36 1.539(5) . ?
C35 H35 1.0000 . ?
C36 C37 1.528(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.517(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.535(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
P1 F2 1.563(6) . ?
P1 F4 1.564(6) . ?
P1 F1 1.568(7) . ?
P1 F5 1.570(6) . ?
P1 F6 1.581(7) . ?
P1 F3 1.582(7) . ?
P1' F1' 1.512(16) . ?
P1' F5' 1.53(2) . ?
P1' F2' 1.539(17) . ?
P1' F4' 1.557(16) . ?
P1' F3' 1.61(2) . ?
P1' F6' 1.635(19) . ?
F3' F4' 1.78(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N5 134.92(12) . . ?
N1 Cu1 N8 128.68(12) . . ?
N5 Cu1 N8 81.25(12) . . ?
N1 Cu1 N4 81.21(12) . . ?
N5 Cu1 N4 127.90(12) . . ?
N8 Cu1 N4 104.91(11) . . ?
N1 C1 N2 118.4(3) . . ?
N1 C1 N3 123.9(3) . . ?
N2 C1 N3 117.6(3) . . ?
C1 N1 C13 119.6(3) . . ?
C1 N1 Cu1 126.2(2) . . ?
C13 N1 Cu1 112.4(2) . . ?
C1 N3 C5 122.1(3) . . ?
C1 N3 C4 121.4(3) . . ?
C5 N3 C4 115.0(3) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N2 C2 120.1(3) . . ?
C1 N2 C3 123.0(3) . . ?
C2 N2 C3 115.6(3) . . ?
C6 N4 C14 119.8(3) . . ?
C6 N4 Cu1 127.6(2) . . ?
C14 N4 Cu1 110.5(2) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 N5 C33 121.5(3) . . ?
C21 N5 Cu1 122.7(2) . . ?
C33 N5 Cu1 112.5(2) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C21 N6 C23 123.2(3) . . ?
C21 N6 C22 119.4(3) . . ?
C23 N6 C22 115.4(3) . . ?
N4 C6 C7 120.6(3) . . ?
N4 C6 C15 117.6(3) . . ?
C7 C6 C15 121.9(3) . . ?
C21 N7 C25 121.8(3) . . ?
C21 N7 C24 122.5(3) . . ?
C25 N7 C24 115.2(3) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C10 C9 C14 120.1(3) . . ?
C10 C9 C8 123.7(3) . . ?
C14 C9 C8 116.1(3) . . ?
C26 N8 C34 119.2(3) . . ?
C26 N8 Cu1 128.3(2) . . ?
C34 N8 Cu1 110.9(2) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 N1 126.4(3) . . ?
C12 C13 C14 117.6(3) . . ?
N1 C13 C14 115.7(3) . . ?
N4 C14 C9 122.7(3) . . ?
N4 C14 C13 117.2(3) . . ?
C9 C14 C13 120.2(3) . . ?
C6 C15 C16 111.6(3) . . ?
C6 C15 C20 111.6(3) . . ?
C16 C15 C20 110.6(3) . . ?
C6 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C20 C15 H15 107.6 . . ?
C17 C16 C15 112.0(3) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 111.8(3) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 110.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 110.9(3) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C15 111.1(3) . . ?
C19 C20 H20A 109.4 . . ?
C15 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C15 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N5 C21 N6 118.8(3) . . ?
N5 C21 N7 123.8(3) . . ?
N6 C21 N7 117.3(3) . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N8 C26 C27 121.1(3) . . ?
N8 C26 C35 116.1(3) . . ?
C27 C26 C35 122.7(3) . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C34 C29 C28 117.1(3) . . ?
C34 C29 C30 119.1(3) . . ?
C28 C29 C30 123.8(4) . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 122.0(4) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 121.1(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 N5 125.8(3) . . ?
C32 C33 C34 117.5(3) . . ?
N5 C33 C34 116.5(3) . . ?
N8 C34 C29 122.3(3) . . ?
N8 C34 C33 116.6(3) . . ?
C29 C34 C33 121.1(3) . . ?
C26 C35 C40 110.6(3) . . ?
C26 C35 C36 114.5(3) . . ?
C40 C35 C36 109.6(3) . . ?
C26 C35 H35 107.3 . . ?
C40 C35 H35 107.3 . . ?
C36 C35 H35 107.3 . . ?
C37 C36 C35 110.7(3) . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 111.7(3) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 111.9(3) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 110.4(3) . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C35 C40 C39 110.5(3) . . ?
C35 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
Cl1 C41 Cl2 113.0(3) . . ?
Cl1 C41 H41A 109.0 . . ?
Cl2 C41 H41A 109.0 . . ?
Cl1 C41 H41B 109.0 . . ?
Cl2 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
F2 P1 F4 174.1(7) . . ?
F2 P1 F1 92.4(5) . . ?
F4 P1 F1 88.5(6) . . ?
F2 P1 F5 83.7(6) . . ?
F4 P1 F5 95.1(8) . . ?
F1 P1 F5 175.4(7) . . ?
F2 P1 F6 94.5(6) . . ?
F4 P1 F6 91.3(6) . . ?
F1 P1 F6 91.7(7) . . ?
F5 P1 F6 91.1(5) . . ?
F2 P1 F3 81.6(7) . . ?
F4 P1 F3 93.1(7) . . ?
F1 P1 F3 73.2(8) . . ?
F5 P1 F3 103.7(8) . . ?
F6 P1 F3 164.1(8) . . ?
F1' P1' F5' 165.2(15) . . ?
F1' P1' F2' 93.7(12) . . ?
F5' P1' F2' 89.1(12) . . ?
F1' P1' F4' 93.3(10) . . ?
F5' P1' F4' 81.6(13) . . ?
F2' P1' F4' 167.4(12) . . ?
F1' P1' F3' 110.6(19) . . ?
F5' P1' F3' 80.5(19) . . ?
F2' P1' F3' 118.6(13) . . ?
F4' P1' F3' 68.3(11) . . ?
F1' P1' F6' 86.9(12) . . ?
F5' P1' F6' 78.9(11) . . ?
F2' P1' F6' 84.4(11) . . ?
F4' P1' F6' 85.5(10) . . ?
F3' P1' F6' 148.7(15) . . ?
P1' F3' F4' 54.4(9) . . ?
P1' F4' F3' 57.3(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
N2 C1 N1 C13 143.8(4) . . . . ?
N3 C1 N1 C13 -39.6(5) . . . . ?
N2 C1 N1 Cu1 -52.6(5) . . . . ?
N3 C1 N1 Cu1 124.0(4) . . . . ?
N1 C1 N3 C5 -22.1(6) . . . . ?
N2 C1 N3 C5 154.6(4) . . . . ?
N1 C1 N3 C4 143.0(4) . . . . ?
N2 C1 N3 C4 -40.3(5) . . . . ?
N1 C1 N2 C2 -22.8(5) . . . . ?
N3 C1 N2 C2 160.4(4) . . . . ?
N1 C1 N2 C3 143.8(4) . . . . ?
N3 C1 N2 C3 -33.1(6) . . . . ?
C14 N4 C6 C7 -1.9(5) . . . . ?
Cu1 N4 C6 C7 159.8(3) . . . . ?
C14 N4 C6 C15 178.0(3) . . . . ?
Cu1 N4 C6 C15 -20.4(5) . . . . ?
N4 C6 C7 C8 0.0(6) . . . . ?
C15 C6 C7 C8 -179.8(4) . . . . ?
C6 C7 C8 C9 2.2(6) . . . . ?
C10 C9 C8 C7 176.9(4) . . . . ?
C14 C9 C8 C7 -2.5(5) . . . . ?
C14 C9 C10 C11 -0.5(6) . . . . ?
C8 C9 C10 C11 -179.9(4) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C13 1.2(6) . . . . ?
C11 C12 C13 N1 -173.6(4) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C1 N1 C13 C12 -27.9(6) . . . . ?
Cu1 N1 C13 C12 166.3(3) . . . . ?
C1 N1 C13 C14 158.5(3) . . . . ?
Cu1 N1 C13 C14 -7.2(4) . . . . ?
C6 N4 C14 C9 1.5(5) . . . . ?
Cu1 N4 C14 C9 -163.0(3) . . . . ?
C6 N4 C14 C13 -178.8(3) . . . . ?
Cu1 N4 C14 C13 16.7(4) . . . . ?
C10 C9 C14 N4 -178.8(3) . . . . ?
C8 C9 C14 N4 0.7(5) . . . . ?
C10 C9 C14 C13 1.6(5) . . . . ?
C8 C9 C14 C13 -179.0(3) . . . . ?
C12 C13 C14 N4 179.1(3) . . . . ?
N1 C13 C14 N4 -6.8(5) . . . . ?
C12 C13 C14 C9 -1.2(5) . . . . ?
N1 C13 C14 C9 172.9(3) . . . . ?
N4 C6 C15 C16 119.3(4) . . . . ?
C7 C6 C15 C16 -60.9(5) . . . . ?
N4 C6 C15 C20 -116.4(4) . . . . ?
C7 C6 C15 C20 63.4(4) . . . . ?
C6 C15 C16 C17 178.9(3) . . . . ?
C20 C15 C16 C17 54.0(4) . . . . ?
C15 C16 C17 C18 -55.0(4) . . . . ?
C16 C17 C18 C19 55.8(4) . . . . ?
C17 C18 C19 C20 -56.8(5) . . . . ?
C18 C19 C20 C15 56.8(4) . . . . ?
C6 C15 C20 C19 -179.8(3) . . . . ?
C16 C15 C20 C19 -55.0(4) . . . . ?
C33 N5 C21 N6 145.8(4) . . . . ?
Cu1 N5 C21 N6 -56.0(5) . . . . ?
C33 N5 C21 N7 -38.0(6) . . . . ?
Cu1 N5 C21 N7 120.2(3) . . . . ?
C23 N6 C21 N5 140.7(4) . . . . ?
C22 N6 C21 N5 -22.0(5) . . . . ?
C23 N6 C21 N7 -35.7(5) . . . . ?
C22 N6 C21 N7 161.5(4) . . . . ?
C25 N7 C21 N5 -23.2(6) . . . . ?
C24 N7 C21 N5 147.8(4) . . . . ?
C25 N7 C21 N6 153.0(4) . . . . ?
C24 N7 C21 N6 -36.0(5) . . . . ?
C34 N8 C26 C27 -1.9(5) . . . . ?
Cu1 N8 C26 C27 162.3(3) . . . . ?
C34 N8 C26 C35 175.1(3) . . . . ?
Cu1 N8 C26 C35 -20.7(4) . . . . ?
N8 C26 C27 C28 1.8(6) . . . . ?
C35 C26 C27 C28 -175.0(3) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C27 C28 C29 C34 -1.4(5) . . . . ?
C27 C28 C29 C30 177.1(3) . . . . ?
C34 C29 C30 C31 -1.1(5) . . . . ?
C28 C29 C30 C31 -179.6(3) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C30 C31 C32 C33 1.9(6) . . . . ?
C31 C32 C33 N5 -176.5(3) . . . . ?
C31 C32 C33 C34 -1.1(5) . . . . ?
C21 N5 C33 C32 -30.6(5) . . . . ?
Cu1 N5 C33 C32 169.2(3) . . . . ?
C21 N5 C33 C34 154.0(3) . . . . ?
Cu1 N5 C33 C34 -6.2(4) . . . . ?
C26 N8 C34 C29 0.3(5) . . . . ?
Cu1 N8 C34 C29 -166.5(3) . . . . ?
C26 N8 C34 C33 -178.9(3) . . . . ?
Cu1 N8 C34 C33 14.4(4) . . . . ?
C28 C29 C34 N8 1.4(5) . . . . ?
C30 C29 C34 N8 -177.2(3) . . . . ?
C28 C29 C34 C33 -179.5(3) . . . . ?
C30 C29 C34 C33 1.9(5) . . . . ?
C32 C33 C34 N8 178.4(3) . . . . ?
N5 C33 C34 N8 -5.8(5) . . . . ?
C32 C33 C34 C29 -0.8(5) . . . . ?
N5 C33 C34 C29 175.0(3) . . . . ?
N8 C26 C35 C40 -110.1(3) . . . . ?
C27 C26 C35 C40 66.8(4) . . . . ?
N8 C26 C35 C36 125.4(3) . . . . ?
C27 C26 C35 C36 -57.6(5) . . . . ?
C26 C35 C36 C37 -177.2(3) . . . . ?
C40 C35 C36 C37 57.9(4) . . . . ?
C35 C36 C37 C38 -55.5(4) . . . . ?
C36 C37 C38 C39 54.0(4) . . . . ?
C37 C38 C39 C40 -54.7(4) . . . . ?
C26 C35 C40 C39 173.5(3) . . . . ?
C36 C35 C40 C39 -59.3(4) . . . . ?
C38 C39 C40 C35 57.6(4) . . . . ?
F1' P1' F3' F4' 85.2(13) . . . . ?
F5' P1' F3' F4' -84.7(13) . . . . ?
F2' P1' F3' F4' -168.4(14) . . . . ?
F6' P1' F3' F4' -35(3) . . . . ?
F1' P1' F4' F3' -111(2) . . . . ?
F5' P1' F4' F3' 83.1(19) . . . . ?
F2' P1' F4' F3' 126(6) . . . . ?
F6' P1' F4' F3' 162.5(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4B F2'^b 0.98 2.47 3.393(12) 157.5 2_566 yes
C23 H23B F5^a 0.98 2.29 3.154(9) 146.8 . yes
C41 H41B F4^a 0.99 2.39 3.326(8) 157.2 . yes

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_C7
_database_code_depnum_ccdc_archive 'CCDC 2132927'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 Cu N8 O4, F6 P'
_chemical_formula_sum            'C32 H40 Cu F6 N8 O4 P'
_chemical_formula_weight         809.23

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7600(16)
_cell_length_b                   13.900(3)
_cell_length_c                   32.300(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.60(3)
_cell_angle_gamma                90
_cell_volume                     3480.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    57827
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      68.48

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.050
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1932
_exptl_absorpt_correction_T_max  0.7396
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   
;
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Xenocs Cu microfocus tube'
_diffrn_radiation_probe          x-ray
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.5 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 5755 frames, detector distance = 60 mm
;

_diffrn_reflns_number            24533
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.462
_diffrn_reflns_theta_max         68.150
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6250
_reflns_number_gt                5850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_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 1.77, Darmstadt 2016
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1067P)²+7.7578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6250
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2097
_refine_ls_wR_factor_gt          0.2068
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.99587(8) 0.31975(4) 0.13382(2) 0.0468(2) Uani 1 1 d . . . . .
F1 F 0.5757(4) 0.9341(2) 0.05798(10) 0.0750(8) Uani 1 1 d . . . . .
P1 P 0.50832(17) 0.85292(10) 0.08892(4) 0.0632(4) Uani 1 1 d . . . . .
C1 C 1.0563(6) 0.1170(3) 0.16384(13) 0.0480(9) Uani 1 1 d . . . . .
O1 O 1.0954(5) 0.6376(2) 0.14992(11) 0.0631(9) Uani 1 1 d . . . . .
N1 N 1.0457(5) 0.2096(2) 0.17468(11) 0.0461(8) Uani 1 1 d . . . . .
N2 N 1.1903(5) 0.0581(3) 0.17449(11) 0.0488(8) Uani 1 1 d . . . . .
O2 O 1.1242(4) 0.5104(2) 0.10824(10) 0.0560(8) Uani 1 1 d . . . . .
F2 F 0.5272(4) 0.9282(2) 0.12649(9) 0.0703(8) Uani 1 1 d . . . . .
C2 C 1.3621(6) 0.0949(3) 0.18500(15) 0.0530(10) Uani 1 1 d . . . . .
H2A H 1.448174 0.053603 0.172628 0.080 Uiso 1 1 calc R U . . .
H2B H 1.381507 0.095501 0.215187 0.080 Uiso 1 1 calc R U . . .
H2C H 1.372319 0.160528 0.174260 0.080 Uiso 1 1 calc R U . . .
N3 N 0.9279(5) 0.0805(3) 0.13955(11) 0.0493(8) Uani 1 1 d . . . . .
F3 F 0.6911(5) 0.8110(2) 0.10173(11) 0.0853(10) Uani 1 1 d . . . . .
C3 C 1.1682(6) -0.0433(3) 0.18285(15) 0.0551(11) Uani 1 1 d . . . . .
H3A H 1.235546 -0.081117 0.163714 0.083 Uiso 1 1 calc R U . . .
H3B H 1.045936 -0.060303 0.179076 0.083 Uiso 1 1 calc R U . . .
H3C H 1.208218 -0.057260 0.211441 0.083 Uiso 1 1 calc R U . . .
N4 N 1.1253(4) 0.3963(2) 0.17984(10) 0.0450(8) Uani 1 1 d . . . . .
F4 F 0.4417(5) 0.7708(3) 0.12275(14) 0.1000(12) Uani 1 1 d . . . . .
C4 C 0.9586(6) 0.0091(3) 0.10698(15) 0.0553(11) Uani 1 1 d . . . . .
H4A H 0.898142 -0.050740 0.113105 0.083 Uiso 1 1 calc R U . . .
H4B H 1.082612 -0.003520 0.106071 0.083 Uiso 1 1 calc R U . . .
H4C H 0.915501 0.034207 0.080111 0.083 Uiso 1 1 calc R U . . .
C5 C 0.7631(6) 0.1296(3) 0.13549(15) 0.0535(10) Uani 1 1 d . . . . .
H5A H 0.674199 0.084402 0.125225 0.080 Uiso 1 1 calc R U . . .
H5B H 0.771285 0.183117 0.115927 0.080 Uiso 1 1 calc R U . . .
H5C H 0.732618 0.154476 0.162588 0.080 Uiso 1 1 calc R U . . .
F5 F 0.4952(4) 0.7777(2) 0.05159(11) 0.0806(10) Uani 1 1 d . . . . .
O21 O 0.6660(4) 0.3259(2) 0.19152(10) 0.0545(8) Uani 1 1 d . . . . .
C21 C 1.0780(5) 0.2387(3) 0.04967(13) 0.0472(9) Uani 1 1 d . . . . .
C16 C 1.0561(8) 0.6952(4) 0.11327(17) 0.0658(13) Uani 1 1 d . . . . .
H16A H 1.050230 0.763197 0.121076 0.099 Uiso 1 1 calc R U . . .
H16B H 0.944828 0.675043 0.100543 0.099 Uiso 1 1 calc R U . . .
H16C H 1.146588 0.686256 0.093426 0.099 Uiso 1 1 calc R U . . .
C15 C 1.1236(6) 0.5440(3) 0.14234(14) 0.0480(9) Uani 1 1 d . . . . .
C14 C 1.1527(5) 0.3430(3) 0.21554(13) 0.0469(9) Uani 1 1 d . . . . .
C13 C 1.1554(5) 0.4901(3) 0.18189(14) 0.0479(9) Uani 1 1 d . . . . .
C12 C 1.2108(6) 0.5372(3) 0.21849(14) 0.0533(10) Uani 1 1 d . . . . .
H12 H 1.226995 0.604933 0.218702 0.064 Uiso 1 1 calc R U . . .
C11 C 1.2414(6) 0.4849(3) 0.25379(14) 0.0530(10) Uani 1 1 d . . . . .
H11 H 1.282627 0.515785 0.278537 0.064 Uiso 1 1 calc R U . . .
C10 C 1.2118(5) 0.3849(3) 0.25347(13) 0.0495(10) Uani 1 1 d . . . . .
C9 C 1.2385(6) 0.3262(3) 0.28892(14) 0.0540(11) Uani 1 1 d . . . . .
H9 H 1.282206 0.352951 0.314351 0.065 Uiso 1 1 calc R U . . .
C8 C 1.2002(6) 0.2303(4) 0.28599(14) 0.0562(11) Uani 1 1 d . . . . .
H8 H 1.216467 0.190917 0.309876 0.067 Uiso 1 1 calc R U . . .
C7 C 1.1376(6) 0.1883(3) 0.24870(14) 0.0516(10) Uani 1 1 d . . . . .
H7 H 1.109726 0.121793 0.248082 0.062 Uiso 1 1 calc R U . . .
C6 C 1.1157(5) 0.2425(3) 0.21282(13) 0.0475(9) Uani 1 1 d . . . . .
F6 F 0.3091(4) 0.8789(3) 0.08260(10) 0.0744(8) Uani 1 1 d . . . . .
N21 N 0.9985(5) 0.3068(2) 0.07129(11) 0.0463(8) Uani 1 1 d . . . . .
O22 O 0.6747(5) 0.4766(2) 0.21590(10) 0.0656(9) Uani 1 1 d . . . . .
C22 C 0.8105(6) 0.1740(3) 0.01684(16) 0.0558(11) Uani 1 1 d . . . . .
H22A H 0.781617 0.107442 0.009224 0.084 Uiso 1 1 calc R U . . .
H22B H 0.760673 0.217765 -0.004252 0.084 Uiso 1 1 calc R U . . .
H22C H 0.763499 0.188958 0.043744 0.084 Uiso 1 1 calc R U . . .
N22 N 0.9978(5) 0.1854(3) 0.01952(11) 0.0508(9) Uani 1 1 d . . . . .
N23 N 1.2442(5) 0.2204(3) 0.05967(12) 0.0503(8) Uani 1 1 d . . . . .
C23 C 1.0858(7) 0.1557(4) -0.01766(15) 0.0631(12) Uani 1 1 d . . . . .
H23A H 1.021960 0.179847 -0.042384 0.095 Uiso 1 1 calc R U . . .
H23B H 1.091275 0.085310 -0.018761 0.095 Uiso 1 1 calc R U . . .
H23C H 1.203064 0.182078 -0.016648 0.095 Uiso 1 1 calc R U . . .
N24 N 0.7746(4) 0.3989(2) 0.11806(11) 0.0459(8) Uani 1 1 d . . . . .
C24 C 1.3531(6) 0.2915(4) 0.08159(16) 0.0559(11) Uani 1 1 d . . . . .
H24A H 1.467997 0.291487 0.070207 0.084 Uiso 1 1 calc R U . . .
H24B H 1.362872 0.275313 0.111130 0.084 Uiso 1 1 calc R U . . .
H24C H 1.301245 0.355483 0.078121 0.084 Uiso 1 1 calc R U . . .
C25 C 1.3230(6) 0.1245(3) 0.05600(16) 0.0551(11) Uani 1 1 d . . . . .
H25A H 1.379078 0.106237 0.082643 0.083 Uiso 1 1 calc R U . . .
H25B H 1.408959 0.126193 0.034703 0.083 Uiso 1 1 calc R U . . .
H25C H 1.233398 0.077376 0.048221 0.083 Uiso 1 1 calc R U . . .
C26 C 0.8853(5) 0.3717(3) 0.05115(13) 0.0466(9) Uani 1 1 d . . . . .
C27 C 0.8816(6) 0.3952(3) 0.00995(14) 0.0504(10) Uani 1 1 d . . . . .
H27 H 0.948762 0.358725 -0.008241 0.061 Uiso 1 1 calc R U . . .
C28 C 0.7809(6) 0.4720(3) -0.00625(14) 0.0527(10) Uani 1 1 d . . . . .
H28 H 0.778146 0.484776 -0.035166 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6877(6) 0.5281(3) 0.01902(15) 0.0533(10) Uani 1 1 d . . . . .
H29 H 0.626881 0.582438 0.008091 0.064 Uiso 1 1 calc R U . . .
C30 C 0.6817(5) 0.5054(3) 0.06158(14) 0.0481(9) Uani 1 1 d . . . . .
C34 C 0.7770(5) 0.4259(3) 0.07739(13) 0.0468(9) Uani 1 1 d . . . . .
C33 C 0.6797(5) 0.4513(3) 0.14331(14) 0.0468(9) Uani 1 1 d . . . . .
C32 C 0.5891(6) 0.5340(3) 0.13031(15) 0.0531(10) Uani 1 1 d . . . . .
H32 H 0.530021 0.571577 0.149708 0.064 Uiso 1 1 calc R U . . .
C31 C 0.5865(6) 0.5599(3) 0.08954(15) 0.0513(10) Uani 1 1 d . . . . .
H31 H 0.521392 0.614124 0.080054 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6743(5) 0.4207(3) 0.18725(14) 0.0485(10) Uani 1 1 d . . . . .
C36 C 0.6637(7) 0.2906(4) 0.23358(14) 0.0576(11) Uani 1 1 d . . . . .
H36A H 0.641070 0.221236 0.233257 0.086 Uiso 1 1 calc R U . . .
H36B H 0.572817 0.323612 0.248181 0.086 Uiso 1 1 calc R U . . .
H36C H 0.775659 0.303046 0.247837 0.086 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
Cu1 N21 2.029(4) . ?
Cu1 N1 2.047(4) . ?
Cu1 N4 2.053(3) . ?
Cu1 N24 2.083(4) . ?
F1 P1 1.611(4) . ?
P1 F3 1.571(4) . ?
P1 F6 1.591(3) . ?
P1 F5 1.595(3) . ?
P1 F2 1.604(3) . ?
P1 F4 1.678(4) . ?
C1 N1 1.336(6) . ?
C1 N3 1.340(6) . ?
C1 N2 1.356(6) . ?
O1 C15 1.343(5) . ?
O1 C16 1.450(6) . ?
N1 C6 1.401(5) . ?
N2 C3 1.447(6) . ?
N2 C2 1.454(5) . ?
O2 C15 1.197(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C5 1.450(6) . ?
N3 C4 1.473(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C13 1.325(5) . ?
N4 C14 1.379(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O21 C35 1.328(5) . ?
O21 C36 1.445(5) . ?
C21 N23 1.340(5) . ?
C21 N21 1.343(5) . ?
C21 N22 1.352(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 C13 1.492(6) . ?
C14 C10 1.414(6) . ?
C14 C6 1.428(6) . ?
C13 C12 1.401(6) . ?
C12 C11 1.364(7) . ?
C12 H12 0.9500 . ?
C11 C10 1.409(6) . ?
C11 H11 0.9500 . ?
C10 C9 1.413(6) . ?
C9 C8 1.368(7) . ?
C9 H9 0.9500 . ?
C8 C7 1.405(7) . ?
C8 H8 0.9500 . ?
C7 C6 1.386(6) . ?
C7 H7 0.9500 . ?
N21 C26 1.399(5) . ?
O22 C35 1.208(5) . ?
C22 N22 1.461(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N22 C23 1.468(6) . ?
N23 C24 1.462(6) . ?
N23 C25 1.473(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N24 C33 1.339(5) . ?
N24 C34 1.367(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.369(6) . ?
C26 C34 1.434(6) . ?
C27 C28 1.409(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.360(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.413(6) . ?
C29 H29 0.9500 . ?
C30 C34 1.412(6) . ?
C30 C31 1.413(6) . ?
C33 C32 1.401(6) . ?
C33 C35 1.484(6) . ?
C32 C31 1.365(7) . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
N21 Cu1 N1 124.41(14) . . ?
N21 Cu1 N4 137.75(15) . . ?
N1 Cu1 N4 81.34(14) . . ?
N21 Cu1 N24 81.32(14) . . ?
N1 Cu1 N24 133.00(14) . . ?
N4 Cu1 N24 105.89(14) . . ?
F3 P1 F6 167.9(2) . . ?
F3 P1 F5 88.96(18) . . ?
F6 P1 F5 91.34(18) . . ?
F3 P1 F2 89.57(18) . . ?
F6 P1 F2 90.21(17) . . ?
F5 P1 F2 178.42(19) . . ?
F3 P1 F1 96.2(2) . . ?
F6 P1 F1 95.87(19) . . ?
F5 P1 F1 90.1(2) . . ?
F2 P1 F1 89.49(18) . . ?
F3 P1 F4 82.9(2) . . ?
F6 P1 F4 84.9(2) . . ?
F5 P1 F4 92.0(2) . . ?
F2 P1 F4 88.4(2) . . ?
F1 P1 F4 177.7(2) . . ?
N1 C1 N3 117.7(4) . . ?
N1 C1 N2 124.8(4) . . ?
N3 C1 N2 117.4(4) . . ?
C15 O1 C16 114.6(4) . . ?
C1 N1 C6 121.2(4) . . ?
C1 N1 Cu1 124.3(3) . . ?
C6 N1 Cu1 112.1(3) . . ?
C1 N2 C3 122.7(4) . . ?
C1 N2 C2 122.1(4) . . ?
C3 N2 C2 114.5(4) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N3 C5 120.2(4) . . ?
C1 N3 C4 122.2(4) . . ?
C5 N3 C4 115.0(4) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C13 N4 C14 117.8(4) . . ?
C13 N4 Cu1 128.7(3) . . ?
C14 N4 Cu1 112.2(3) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C35 O21 C36 115.9(4) . . ?
N23 C21 N21 117.9(4) . . ?
N23 C21 N22 118.4(4) . . ?
N21 C21 N22 123.6(4) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C15 O1 123.6(4) . . ?
O2 C15 C13 125.8(4) . . ?
O1 C15 C13 110.6(4) . . ?
N4 C14 C10 122.3(4) . . ?
N4 C14 C6 116.8(4) . . ?
C10 C14 C6 120.8(4) . . ?
N4 C13 C12 123.2(4) . . ?
N4 C13 C15 115.4(4) . . ?
C12 C13 C15 121.3(4) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C10 C9 123.0(4) . . ?
C11 C10 C14 117.3(4) . . ?
C9 C10 C14 119.6(4) . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C6 C7 C8 121.1(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C6 N1 125.9(4) . . ?
C7 C6 C14 117.6(4) . . ?
N1 C6 C14 116.3(4) . . ?
C21 N21 C26 120.4(4) . . ?
C21 N21 Cu1 127.3(3) . . ?
C26 N21 Cu1 111.8(3) . . ?
N22 C22 H22A 109.5 . . ?
N22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N22 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 N22 C22 121.8(4) . . ?
C21 N22 C23 121.8(4) . . ?
C22 N22 C23 114.8(4) . . ?
C21 N23 C24 121.1(4) . . ?
C21 N23 C25 123.4(4) . . ?
C24 N23 C25 114.7(4) . . ?
N22 C23 H23A 109.5 . . ?
N22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 N24 C34 117.9(4) . . ?
C33 N24 Cu1 127.5(3) . . ?
C34 N24 Cu1 109.4(3) . . ?
N23 C24 H24A 109.5 . . ?
N23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N23 C25 H25A 109.5 . . ?
N23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N21 126.2(4) . . ?
C27 C26 C34 117.5(4) . . ?
N21 C26 C34 115.9(4) . . ?
C26 C27 C28 121.9(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C34 C30 C31 118.0(4) . . ?
C34 C30 C29 119.1(4) . . ?
C31 C30 C29 122.9(4) . . ?
N24 C34 C30 122.2(4) . . ?
N24 C34 C26 117.3(4) . . ?
C30 C34 C26 120.5(4) . . ?
N24 C33 C32 123.1(4) . . ?
N24 C33 C35 117.8(4) . . ?
C32 C33 C35 119.1(4) . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
O22 C35 O21 123.9(4) . . ?
O22 C35 C33 123.3(4) . . ?
O21 C35 C33 112.8(4) . . ?
O21 C36 H36A 109.5 . . ?
O21 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O21 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
N3 C1 N1 C6 148.6(4) . . . . ?
N2 C1 N1 C6 -33.7(6) . . . . ?
N3 C1 N1 Cu1 -50.1(5) . . . . ?
N2 C1 N1 Cu1 127.6(4) . . . . ?
N1 C1 N2 C3 145.7(4) . . . . ?
N3 C1 N2 C3 -36.6(6) . . . . ?
N1 C1 N2 C2 -23.8(6) . . . . ?
N3 C1 N2 C2 153.9(4) . . . . ?
N1 C1 N3 C5 -17.8(6) . . . . ?
N2 C1 N3 C5 164.3(4) . . . . ?
N1 C1 N3 C4 143.4(4) . . . . ?
N2 C1 N3 C4 -34.5(6) . . . . ?
C16 O1 C15 O2 3.1(7) . . . . ?
C16 O1 C15 C13 -177.6(4) . . . . ?
C13 N4 C14 C10 -0.3(6) . . . . ?
Cu1 N4 C14 C10 -168.7(3) . . . . ?
C13 N4 C14 C6 178.6(4) . . . . ?
Cu1 N4 C14 C6 10.2(5) . . . . ?
C14 N4 C13 C12 -1.0(6) . . . . ?
Cu1 N4 C13 C12 165.3(3) . . . . ?
C14 N4 C13 C15 179.9(4) . . . . ?
Cu1 N4 C13 C15 -13.8(6) . . . . ?
O2 C15 C13 N4 -23.3(7) . . . . ?
O1 C15 C13 N4 157.4(4) . . . . ?
O2 C15 C13 C12 157.6(5) . . . . ?
O1 C15 C13 C12 -21.7(6) . . . . ?
N4 C13 C12 C11 2.2(7) . . . . ?
C15 C13 C12 C11 -178.8(4) . . . . ?
C13 C12 C11 C10 -2.0(7) . . . . ?
C12 C11 C10 C9 -179.2(4) . . . . ?
C12 C11 C10 C14 0.8(7) . . . . ?
N4 C14 C10 C11 0.4(6) . . . . ?
C6 C14 C10 C11 -178.5(4) . . . . ?
N4 C14 C10 C9 -179.6(4) . . . . ?
C6 C14 C10 C9 1.5(6) . . . . ?
C11 C10 C9 C8 177.7(4) . . . . ?
C14 C10 C9 C8 -2.4(7) . . . . ?
C10 C9 C8 C7 0.9(7) . . . . ?
C9 C8 C7 C6 1.6(7) . . . . ?
C8 C7 C6 N1 -176.3(4) . . . . ?
C8 C7 C6 C14 -2.4(6) . . . . ?
C1 N1 C6 C7 -27.6(6) . . . . ?
Cu1 N1 C6 C7 169.1(4) . . . . ?
C1 N1 C6 C14 158.5(4) . . . . ?
Cu1 N1 C6 C14 -4.9(5) . . . . ?
N4 C14 C6 C7 -178.1(4) . . . . ?
C10 C14 C6 C7 0.9(6) . . . . ?
N4 C14 C6 N1 -3.6(6) . . . . ?
C10 C14 C6 N1 175.3(4) . . . . ?
N23 C21 N21 C26 139.0(4) . . . . ?
N22 C21 N21 C26 -43.6(6) . . . . ?
N23 C21 N21 Cu1 -49.7(5) . . . . ?
N22 C21 N21 Cu1 127.7(4) . . . . ?
N23 C21 N22 C22 156.8(4) . . . . ?
N21 C21 N22 C22 -20.6(7) . . . . ?
N23 C21 N22 C23 -38.3(6) . . . . ?
N21 C21 N22 C23 144.2(4) . . . . ?
N21 C21 N23 C24 -21.9(6) . . . . ?
N22 C21 N23 C24 160.5(4) . . . . ?
N21 C21 N23 C25 147.7(4) . . . . ?
N22 C21 N23 C25 -29.9(6) . . . . ?
C21 N21 C26 C27 -21.6(6) . . . . ?
Cu1 N21 C26 C27 165.8(4) . . . . ?
C21 N21 C26 C34 165.7(4) . . . . ?
Cu1 N21 C26 C34 -6.9(4) . . . . ?
N21 C26 C27 C28 -170.1(4) . . . . ?
C34 C26 C27 C28 2.5(6) . . . . ?
C26 C27 C28 C29 2.3(7) . . . . ?
C27 C28 C29 C30 -4.5(7) . . . . ?
C28 C29 C30 C34 1.7(6) . . . . ?
C28 C29 C30 C31 -179.5(4) . . . . ?
C33 N24 C34 C30 -0.9(6) . . . . ?
Cu1 N24 C34 C30 -157.4(3) . . . . ?
C33 N24 C34 C26 177.2(4) . . . . ?
Cu1 N24 C34 C26 20.8(4) . . . . ?
C31 C30 C34 N24 2.3(6) . . . . ?
C29 C30 C34 N24 -178.8(4) . . . . ?
C31 C30 C34 C26 -175.7(4) . . . . ?
C29 C30 C34 C26 3.1(6) . . . . ?
C27 C26 C34 N24 176.7(4) . . . . ?
N21 C26 C34 N24 -9.9(5) . . . . ?
C27 C26 C34 C30 -5.1(6) . . . . ?
N21 C26 C34 C30 168.2(4) . . . . ?
C34 N24 C33 C32 -2.5(6) . . . . ?
Cu1 N24 C33 C32 149.1(3) . . . . ?
C34 N24 C33 C35 178.8(4) . . . . ?
Cu1 N24 C33 C35 -29.6(5) . . . . ?
N24 C33 C32 C31 4.5(7) . . . . ?
C35 C33 C32 C31 -176.8(4) . . . . ?
C33 C32 C31 C30 -2.8(7) . . . . ?
C34 C30 C31 C32 -0.3(6) . . . . ?
C29 C30 C31 C32 -179.2(4) . . . . ?
C36 O21 C35 O22 -2.2(7) . . . . ?
C36 O21 C35 C33 178.8(4) . . . . ?
N24 C33 C35 O22 141.4(5) . . . . ?
C32 C33 C35 O22 -37.4(6) . . . . ?
N24 C33 C35 O21 -39.7(5) . . . . ?
C32 C33 C35 O21 141.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A F2 0.98 2.39 3.287(5) 151.7 1_645 yes
C5 H5A F2 0.98 2.45 3.350(5) 151.9 1_545 yes
C22 H22B F5 0.98 2.45 3.238(6) 137.1 3_665 yes
C27 H27 N22 0.95 2.59 3.064(6) 111.0 . yes

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 2132918'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H20 N4'
_chemical_formula_sum            'C15 H20 N4'
_chemical_formula_weight         256.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8391(14)
_cell_length_b                   14.447(3)
_cell_length_c                   15.756(3)
_cell_angle_alpha                64.51(3)
_cell_angle_beta                 89.05(3)
_cell_angle_gamma                86.95(3)
_cell_volume                     1403.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21789
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      33.91

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4597
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   
;
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;

_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1348 frames, detector distance = 60 mm
;

_diffrn_reflns_number            18788
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.534
_diffrn_reflns_theta_max         33.590
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             10154
_reflns_number_gt                8676
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;

_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_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 1.77, Darmstadt 2016
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+0.5859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10154
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.15197(13) 0.66393(7) 0.12962(6) 0.01794(16) Uani 1 1 d . . . . .
C1 C 0.28126(14) 0.73263(8) 0.11033(7) 0.01620(17) Uani 1 1 d . . . . .
N2 N 0.44264(13) 0.72826(7) 0.16319(6) 0.01878(16) Uani 1 1 d . . . . .
C2 C 0.46248(18) 0.65325(9) 0.26037(8) 0.0234(2) Uani 1 1 d . . . . .
H2A H 0.540971 0.593029 0.263620 0.035 Uiso 1 1 calc R U . . .
H2B H 0.332481 0.632446 0.286527 0.035 Uiso 1 1 calc R U . . .
H2C H 0.527411 0.683545 0.296662 0.035 Uiso 1 1 calc R U . . .
N3 N 0.25122(13) 0.82501(7) 0.03128(6) 0.01879(16) Uani 1 1 d . . . . .
C3 C 0.62673(16) 0.76981(9) 0.11841(9) 0.0244(2) Uani 1 1 d . . . . .
H3A H 0.608119 0.804109 0.050044 0.037 Uiso 1 1 calc R U . . .
H3B H 0.727123 0.713820 0.134396 0.037 Uiso 1 1 calc R U . . .
H3C H 0.668554 0.819403 0.140703 0.037 Uiso 1 1 calc R U . . .
N4 N 0.49377(13) 0.56674(6) 0.09590(6) 0.01640(15) Uani 1 1 d . . . . .
C4 C 0.26709(19) 0.92173(8) 0.03808(9) 0.0262(2) Uani 1 1 d . . . . .
H4A H 0.313284 0.973699 -0.021851 0.039 Uiso 1 1 calc R U . . .
H4B H 0.360193 0.912052 0.088184 0.039 Uiso 1 1 calc R U . . .
H4C H 0.138480 0.944514 0.052485 0.039 Uiso 1 1 calc R U . . .
N7 N 0.73658(13) 0.33474(7) 0.49592(7) 0.01931(17) Uani 1 1 d . . . . .
C7 C 0.68756(17) 0.41249(8) 0.12255(8) 0.02130(19) Uani 1 1 d . . . . .
H7 H 0.802257 0.382161 0.108098 0.026 Uiso 1 1 calc R U . . .
N6 N 0.93026(13) 0.25512(7) 0.62946(6) 0.01847(16) Uani 1 1 d . . . . .
C6 C 0.65060(15) 0.52088(8) 0.07796(7) 0.01738(17) Uani 1 1 d . . . . .
N5 N 0.63310(13) 0.18374(7) 0.61164(6) 0.01810(16) Uani 1 1 d . . . . .
C5 C 0.10211(17) 0.82946(9) -0.03521(8) 0.0237(2) Uani 1 1 d . . . . .
H5A H 0.117896 0.890190 -0.094777 0.036 Uiso 1 1 calc R U . . .
H5B H -0.027930 0.833646 -0.009629 0.036 Uiso 1 1 calc R U . . .
H5C H 0.115801 0.767534 -0.046056 0.036 Uiso 1 1 calc R U . . .
C9 C 0.38764(15) 0.39903(8) 0.20809(7) 0.01766(17) Uani 1 1 d . . . . .
N8 N 0.97070(13) 0.07406(7) 0.59079(6) 0.01633(15) Uani 1 1 d . . . . .
C8 C 0.55700(17) 0.35267(8) 0.18610(8) 0.02102(19) Uani 1 1 d . . . . .
H8 H 0.579208 0.280169 0.215600 0.025 Uiso 1 1 calc R U . . .
C10 C 0.24573(17) 0.34151(8) 0.27309(8) 0.0214(2) Uani 1 1 d . . . . .
H10 H 0.262712 0.268879 0.305113 0.026 Uiso 1 1 calc R U . . .
C11 C 0.08353(17) 0.39123(9) 0.28960(8) 0.0238(2) Uani 1 1 d . . . . .
H11 H -0.011970 0.352628 0.333110 0.029 Uiso 1 1 calc R U . . .
C12 C 0.05701(16) 0.49896(9) 0.24270(8) 0.0221(2) Uani 1 1 d . . . . .
H12 H -0.057857 0.531399 0.254526 0.027 Uiso 1 1 calc R U . . .
C13 C 0.19362(15) 0.55905(8) 0.17980(7) 0.01714(17) Uani 1 1 d . . . . .
C14 C 0.36324(15) 0.50771(7) 0.16089(7) 0.01582(17) Uani 1 1 d . . . . .
C15 C 0.79268(16) 0.58840(8) 0.00794(8) 0.02127(19) Uani 1 1 d . . . . .
H15A H 0.829901 0.559437 -0.036331 0.032 Uiso 1 1 calc R U . . .
H15B H 0.909684 0.592548 0.040966 0.032 Uiso 1 1 calc R U . . .
H15C H 0.731253 0.657317 -0.026546 0.032 Uiso 1 1 calc R U . . .
C16 C 0.76599(14) 0.25180(8) 0.58166(7) 0.01626(17) Uani 1 1 d . . . . .
C17 C 0.95025(17) 0.19432(9) 0.72993(8) 0.0225(2) Uani 1 1 d . . . . .
H17A H 1.026370 0.130323 0.742368 0.034 Uiso 1 1 calc R U . . .
H17B H 0.820164 0.178362 0.757911 0.034 Uiso 1 1 calc R U . . .
H17C H 1.017754 0.233094 0.757554 0.034 Uiso 1 1 calc R U . . .
C18 C 1.11563(16) 0.28623(9) 0.58090(9) 0.0229(2) Uani 1 1 d . . . . .
H18A H 1.095523 0.310004 0.513158 0.034 Uiso 1 1 calc R U . . .
H18B H 1.211148 0.227593 0.603963 0.034 Uiso 1 1 calc R U . . .
H18C H 1.164772 0.341990 0.592941 0.034 Uiso 1 1 calc R U . . .
C19 C 0.77662(18) 0.43802(8) 0.48194(9) 0.0236(2) Uani 1 1 d . . . . .
H19A H 0.866381 0.468180 0.429037 0.035 Uiso 1 1 calc R U . . .
H19B H 0.836640 0.435447 0.539015 0.035 Uiso 1 1 calc R U . . .
H19C H 0.653871 0.480150 0.468331 0.035 Uiso 1 1 calc R U . . .
C20 C 0.59035(17) 0.32966(9) 0.43240(8) 0.0240(2) Uani 1 1 d . . . . .
H20A H 0.619587 0.377999 0.367788 0.036 Uiso 1 1 calc R U . . .
H20B H 0.460461 0.347719 0.449742 0.036 Uiso 1 1 calc R U . . .
H20C H 0.592367 0.259839 0.436840 0.036 Uiso 1 1 calc R U . . .
C21 C 1.12922(15) 0.02299(8) 0.58160(7) 0.01812(18) Uani 1 1 d . . . . .
C22 C 1.17337(17) -0.08215(8) 0.64274(8) 0.0225(2) Uani 1 1 d . . . . .
H22 H 1.289546 -0.116343 0.634465 0.027 Uiso 1 1 calc R U . . .
C23 C 1.04685(17) -0.13312(8) 0.71327(8) 0.0229(2) Uani 1 1 d . . . . .
H23 H 1.073397 -0.203618 0.753813 0.028 Uiso 1 1 calc R U . . .
C24 C 0.87565(16) -0.08096(8) 0.72615(7) 0.01919(18) Uani 1 1 d . . . . .
C25 C 0.73830(18) -0.12926(9) 0.79743(8) 0.0237(2) Uani 1 1 d . . . . .
H25 H 0.759072 -0.199599 0.839800 0.028 Uiso 1 1 calc R U . . .
C26 C 0.57489(18) -0.07448(9) 0.80541(8) 0.0252(2) Uani 1 1 d . . . . .
H26 H 0.481870 -0.107411 0.852986 0.030 Uiso 1 1 calc R U . . .
C27 C 0.54349(16) 0.03012(9) 0.74379(8) 0.0222(2) Uani 1 1 d . . . . .
H27 H 0.428485 0.066286 0.750378 0.027 Uiso 1 1 calc R U . . .
C28 C 0.67571(15) 0.08185(8) 0.67375(7) 0.01695(17) Uani 1 1 d . . . . .
C29 C 0.84503(15) 0.02437(7) 0.66286(7) 0.01596(17) Uani 1 1 d . . . . .
C30 C 1.26641(17) 0.08090(9) 0.50360(8) 0.0230(2) Uani 1 1 d . . . . .
H30A H 1.307854 0.038592 0.471180 0.034 Uiso 1 1 calc R U . . .
H30B H 1.381457 0.097326 0.529779 0.034 Uiso 1 1 calc R U . . .
H30C H 1.199525 0.144610 0.458898 0.034 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
N1 C1 1.2978(14) . ?
N1 C13 1.3901(14) . ?
C1 N2 1.3761(14) . ?
C1 N3 1.3868(14) . ?
N2 C2 1.4493(15) . ?
N2 C3 1.4593(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C5 1.4533(15) . ?
N3 C4 1.4564(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C6 1.3209(14) . ?
N4 C14 1.3682(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N7 C16 1.3753(14) . ?
N7 C19 1.4521(14) . ?
N7 C20 1.4531(15) . ?
C7 C8 1.3619(16) . ?
C7 C6 1.4236(15) . ?
C7 H7 0.9500 . ?
N6 C16 1.3772(14) . ?
N6 C17 1.4470(15) . ?
N6 C18 1.4585(15) . ?
C6 C15 1.5007(16) . ?
N5 C16 1.3027(14) . ?
N5 C28 1.3904(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 C10 1.4148(16) . ?
C9 C8 1.4191(16) . ?
C9 C14 1.4205(14) . ?
N8 C21 1.3199(14) . ?
N8 C29 1.3694(14) . ?
C8 H8 0.9500 . ?
C10 C11 1.3712(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.4092(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3871(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.4393(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.4240(16) . ?
C21 C30 1.5004(16) . ?
C22 C23 1.3629(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.4177(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.4109(16) . ?
C24 C29 1.4216(15) . ?
C25 C26 1.3704(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.4078(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.3868(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.4400(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C1 N1 C13 123.76(9) . . ?
N1 C1 N2 127.45(10) . . ?
N1 C1 N3 118.17(9) . . ?
N2 C1 N3 114.22(9) . . ?
C1 N2 C2 121.07(10) . . ?
C1 N2 C3 120.98(9) . . ?
C2 N2 C3 114.39(10) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N3 C5 117.02(9) . . ?
C1 N3 C4 120.05(9) . . ?
C5 N3 C4 113.36(9) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 N4 C14 118.60(9) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 N7 C19 121.57(9) . . ?
C16 N7 C20 118.54(9) . . ?
C19 N7 C20 114.65(10) . . ?
C8 C7 C6 119.40(10) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C16 N6 C17 121.14(9) . . ?
C16 N6 C18 120.89(9) . . ?
C17 N6 C18 114.10(9) . . ?
N4 C6 C7 122.60(10) . . ?
N4 C6 C15 117.04(9) . . ?
C7 C6 C15 120.36(10) . . ?
C16 N5 C28 122.57(9) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C9 C8 122.72(10) . . ?
C10 C9 C14 120.20(10) . . ?
C8 C9 C14 117.08(10) . . ?
C21 N8 C29 118.68(9) . . ?
C7 C8 C9 119.76(10) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C11 C10 C9 119.62(10) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.70(10) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 121.96(11) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 N1 119.37(10) . . ?
C12 C13 C14 117.87(9) . . ?
N1 C13 C14 122.31(9) . . ?
N4 C14 C9 122.55(10) . . ?
N4 C14 C13 117.82(9) . . ?
C9 C14 C13 119.62(9) . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 N7 118.21(10) . . ?
N5 C16 N6 127.22(10) . . ?
N7 C16 N6 114.39(9) . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 C22 122.66(10) . . ?
N8 C21 C30 117.13(10) . . ?
C22 C21 C30 120.20(10) . . ?
C23 C22 C21 119.17(10) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.02(10) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 122.89(10) . . ?
C25 C24 C29 120.13(10) . . ?
C23 C24 C29 116.98(10) . . ?
C26 C25 C24 119.86(10) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.65(11) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 121.85(11) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 N5 119.61(10) . . ?
C27 C28 C29 118.00(10) . . ?
N5 C28 C29 122.13(9) . . ?
N8 C29 C24 122.45(10) . . ?
N8 C29 C28 118.10(9) . . ?
C24 C29 C28 119.45(9) . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C13 N1 C1 N2 -31.28(17) . . . . ?
C13 N1 C1 N3 153.56(10) . . . . ?
N1 C1 N2 C2 -14.59(16) . . . . ?
N3 C1 N2 C2 160.73(9) . . . . ?
N1 C1 N2 C3 142.95(11) . . . . ?
N3 C1 N2 C3 -41.73(13) . . . . ?
N1 C1 N3 C5 -13.40(14) . . . . ?
N2 C1 N3 C5 170.82(9) . . . . ?
N1 C1 N3 C4 130.62(11) . . . . ?
N2 C1 N3 C4 -45.16(13) . . . . ?
C14 N4 C6 C7 0.93(15) . . . . ?
C14 N4 C6 C15 -178.61(9) . . . . ?
C8 C7 C6 N4 0.26(17) . . . . ?
C8 C7 C6 C15 179.79(10) . . . . ?
C6 C7 C8 C9 -0.92(16) . . . . ?
C10 C9 C8 C7 179.73(11) . . . . ?
C14 C9 C8 C7 0.39(15) . . . . ?
C8 C9 C10 C11 -178.70(10) . . . . ?
C14 C9 C10 C11 0.62(16) . . . . ?
C9 C10 C11 C12 -0.17(17) . . . . ?
C10 C11 C12 C13 -1.17(18) . . . . ?
C11 C12 C13 N1 174.53(10) . . . . ?
C11 C12 C13 C14 1.96(16) . . . . ?
C1 N1 C13 C12 142.34(11) . . . . ?
C1 N1 C13 C14 -45.44(15) . . . . ?
C6 N4 C14 C9 -1.49(14) . . . . ?
C6 N4 C14 C13 179.75(9) . . . . ?
C10 C9 C14 N4 -178.52(9) . . . . ?
C8 C9 C14 N4 0.83(15) . . . . ?
C10 C9 C14 C13 0.21(15) . . . . ?
C8 C9 C14 C13 179.57(9) . . . . ?
C12 C13 C14 N4 177.33(9) . . . . ?
N1 C13 C14 N4 4.99(14) . . . . ?
C12 C13 C14 C9 -1.47(14) . . . . ?
N1 C13 C14 C9 -173.80(9) . . . . ?
C28 N5 C16 N7 153.69(10) . . . . ?
C28 N5 C16 N6 -31.57(16) . . . . ?
C19 N7 C16 N5 136.87(11) . . . . ?
C20 N7 C16 N5 -16.16(15) . . . . ?
C19 N7 C16 N6 -38.53(14) . . . . ?
C20 N7 C16 N6 168.44(9) . . . . ?
C17 N6 C16 N5 -15.00(16) . . . . ?
C18 N6 C16 N5 141.56(11) . . . . ?
C17 N6 C16 N7 159.92(10) . . . . ?
C18 N6 C16 N7 -43.53(13) . . . . ?
C29 N8 C21 C22 0.98(15) . . . . ?
C29 N8 C21 C30 -178.20(9) . . . . ?
N8 C21 C22 C23 0.65(17) . . . . ?
C30 C21 C22 C23 179.81(10) . . . . ?
C21 C22 C23 C24 -1.16(17) . . . . ?
C22 C23 C24 C25 179.69(11) . . . . ?
C22 C23 C24 C29 0.09(16) . . . . ?
C23 C24 C25 C26 -179.41(11) . . . . ?
C29 C24 C25 C26 0.17(16) . . . . ?
C24 C25 C26 C27 -0.76(18) . . . . ?
C25 C26 C27 C28 -0.56(18) . . . . ?
C26 C27 C28 N5 176.70(10) . . . . ?
C26 C27 C28 C29 2.38(16) . . . . ?
C16 N5 C28 C27 141.67(11) . . . . ?
C16 N5 C28 C29 -44.25(15) . . . . ?
C21 N8 C29 C24 -2.13(14) . . . . ?
C21 N8 C29 C28 178.18(9) . . . . ?
C25 C24 C29 N8 -178.01(10) . . . . ?
C23 C24 C29 N8 1.59(15) . . . . ?
C25 C24 C29 C28 1.67(15) . . . . ?
C23 C24 C29 C28 -178.72(9) . . . . ?
C27 C28 C29 N8 176.80(9) . . . . ?
N5 C28 C29 N8 2.63(14) . . . . ?
C27 C28 C29 C24 -2.89(14) . . . . ?
N5 C28 C29 C24 -177.06(9) . . . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_C9
_database_code_depnum_ccdc_archive 'CCDC 2132930'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 Cu N10, B F4'
_chemical_formula_sum            'C32 H46 B Cu F4 N10'
_chemical_formula_weight         721.14

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.779(2)
_cell_length_b                   19.544(4)
_cell_length_c                   15.389(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.90(3)
_cell_angle_gamma                90
_cell_volume                     3529.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36600
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      68.35

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.376
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0448
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   
;
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_ambient_temperature      100
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 
5454 frames, detector distance = 60 mm
;
_diffrn_reflns_number            21495
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.664
_diffrn_reflns_theta_max         65.079
_diffrn_reflns_theta_full        65.079
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5948
_reflns_number_gt                5183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.144.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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 1.82, Darmstadt 2018
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1156P)²+9.0089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5948
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2288
_refine_ls_wR_factor_gt          0.2132
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30769(6) 0.32940(3) 0.60883(4) 0.0349(2) Uani 1 1 d . . . . .
F1 F 0.8564(3) 0.24238(15) 0.7808(2) 0.0526(8) Uani 1 1 d . . . . .
B1 B 0.7740(5) 0.2740(3) 0.7237(4) 0.0402(12) Uani 1 1 d . . . . .
C1 C 0.4814(4) 0.2909(2) 0.4871(3) 0.0355(10) Uani 1 1 d . . . . .
N1 N 0.3746(3) 0.28182(18) 0.5048(2) 0.0336(8) Uani 1 1 d . . . . .
F2 F 0.8060(3) 0.27066(16) 0.6394(2) 0.0533(8) Uani 1 1 d . . . . .
C2 C 0.4343(4) 0.4103(2) 0.4540(3) 0.0424(11) Uani 1 1 d . . . . .
H2A H 0.469445 0.447051 0.422367 0.064 Uiso 1 1 calc R U . . .
H2B H 0.408251 0.428505 0.508261 0.064 Uiso 1 1 calc R U . . .
H2C H 0.369080 0.391641 0.417782 0.064 Uiso 1 1 calc R U . . .
N2 N 0.5175(3) 0.3562(2) 0.4745(3) 0.0387(9) Uani 1 1 d . . . . .
F3 F 0.6699(3) 0.24044(15) 0.7269(2) 0.0498(7) Uani 1 1 d . . . . .
C3 C 0.6278(4) 0.3799(3) 0.5134(3) 0.0424(11) Uani 1 1 d . . . . .
H3A H 0.672888 0.397462 0.467620 0.064 Uiso 1 1 calc R U . . .
H3B H 0.668378 0.341713 0.543413 0.064 Uiso 1 1 calc R U . . .
H3C H 0.616333 0.416417 0.555432 0.064 Uiso 1 1 calc R U . . .
N3 N 0.5594(3) 0.2407(2) 0.4842(3) 0.0362(9) Uani 1 1 d . . . . .
C4 C 0.6547(4) 0.2434(3) 0.4295(3) 0.0459(12) Uani 1 1 d . . . . .
H4A H 0.651484 0.203744 0.390489 0.069 Uiso 1 1 calc R U . . .
H4B H 0.726643 0.242844 0.466557 0.069 Uiso 1 1 calc R U . . .
H4C H 0.649901 0.285547 0.394849 0.069 Uiso 1 1 calc R U . . .
N4 N 0.2128(3) 0.24552(18) 0.6062(2) 0.0334(8) Uani 1 1 d . . . . .
F4 F 0.7625(3) 0.34173(14) 0.7490(2) 0.0484(7) Uani 1 1 d . . . . .
C5 C 0.5530(4) 0.1777(2) 0.5338(4) 0.0429(12) Uani 1 1 d . . . . .
H5A H 0.626170 0.169413 0.567455 0.064 Uiso 1 1 calc R U . . .
H5B H 0.535645 0.139397 0.493750 0.064 Uiso 1 1 calc R U . . .
H5C H 0.492805 0.181722 0.573758 0.064 Uiso 1 1 calc R U . . .
N5 N -0.0397(3) 0.0983(2) 0.5318(3) 0.0394(9) Uani 1 1 d . . . . .
N7 N 0.0452(3) 0.37441(19) 0.4908(2) 0.0341(8) Uani 1 1 d . . . . .
C7 C 0.0476(4) 0.1796(2) 0.6365(3) 0.0381(11) Uani 1 1 d . . . . .
H7 H -0.008269 0.170270 0.675914 0.046 Uiso 1 1 calc R U . . .
N6 N 0.1938(3) 0.41443(18) 0.5856(2) 0.0330(8) Uani 1 1 d . . . . .
C6 C 0.1308(4) 0.2288(2) 0.6565(3) 0.0355(10) Uani 1 1 d . . . . .
H6 H 0.129022 0.252305 0.710434 0.043 Uiso 1 1 calc R U . . .
N8 N 0.0048(3) 0.4121(2) 0.6274(2) 0.0358(9) Uani 1 1 d . . . . .
C8 C 0.0470(4) 0.1441(2) 0.5578(3) 0.0353(10) Uani 1 1 d . . . . .
N9 N 0.3927(3) 0.39540(18) 0.6835(2) 0.0312(8) Uani 1 1 d . . . . .
C9 C 0.1407(4) 0.1543(2) 0.5060(3) 0.0338(10) Uani 1 1 d . . . . .
C11 C 0.2548(4) 0.1261(2) 0.3880(3) 0.0396(11) Uani 1 1 d . . . . .
H11 H 0.269883 0.096884 0.340998 0.048 Uiso 1 1 calc R U . . .
N10 N 0.5609(4) 0.5560(2) 0.8280(3) 0.0448(10) Uani 1 1 d . . . . .
C10 C 0.1637(4) 0.1129(3) 0.4337(3) 0.0405(11) Uani 1 1 d . . . . .
H10 H 0.114911 0.075549 0.417212 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3123(4) 0.2222(2) 0.4801(3) 0.0335(10) Uani 1 1 d . . . . .
C12 C 0.3282(4) 0.1825(2) 0.4085(3) 0.0384(11) Uani 1 1 d . . . . .
H12 H 0.387968 0.192725 0.372916 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2195(4) 0.2073(2) 0.5315(3) 0.0320(9) Uani 1 1 d . . . . .
C15 C -0.0940(4) 0.1028(3) 0.4427(3) 0.0480(12) Uani 1 1 d . . . . .
H15A H -0.099747 0.056943 0.416871 0.072 Uiso 1 1 calc R U . . .
H15B H -0.048213 0.132101 0.407630 0.072 Uiso 1 1 calc R U . . .
H15C H -0.170498 0.122340 0.443948 0.072 Uiso 1 1 calc R U . . .
C19 C -0.0434(4) 0.3215(2) 0.4835(3) 0.0375(11) Uani 1 1 d . . . . .
H19A H -0.067400 0.311355 0.541570 0.056 Uiso 1 1 calc R U . . .
H19B H -0.013021 0.279957 0.458499 0.056 Uiso 1 1 calc R U . . .
H19C H -0.108887 0.337965 0.445742 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1189(4) 0.3741(2) 0.4191(3) 0.0378(10) Uani 1 1 d . . . . .
H18A H 0.167285 0.414975 0.422801 0.057 Uiso 1 1 calc R U . . .
H18B H 0.071994 0.374027 0.363385 0.057 Uiso 1 1 calc R U . . .
H18C H 0.166961 0.333092 0.423130 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0851(4) 0.4022(2) 0.5687(3) 0.0332(10) Uani 1 1 d . . . . .
C16 C -0.1209(5) 0.0818(3) 0.5946(4) 0.0472(12) Uani 1 1 d . . . . .
H16A H -0.172653 0.045946 0.570813 0.071 Uiso 1 1 calc R U . . .
H16B H -0.164850 0.122830 0.606606 0.071 Uiso 1 1 calc R U . . .
H16C H -0.079861 0.065678 0.648840 0.071 Uiso 1 1 calc R U . . .
C20 C -0.1108(4) 0.4344(3) 0.6022(3) 0.0392(11) Uani 1 1 d . . . . .
H20A H -0.164523 0.399581 0.619362 0.059 Uiso 1 1 calc R U . . .
H20B H -0.120643 0.440847 0.538879 0.059 Uiso 1 1 calc R U . . .
H20C H -0.125349 0.477658 0.631390 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0350(4) 0.4086(3) 0.7210(3) 0.0401(11) Uani 1 1 d . . . . .
H21A H -0.022172 0.381565 0.748470 0.060 Uiso 1 1 calc R U . . .
H21B H 0.037749 0.454916 0.745437 0.060 Uiso 1 1 calc R U . . .
H21C H 0.109880 0.386901 0.732066 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4924(4) 0.3866(2) 0.7283(3) 0.0362(10) Uani 1 1 d . . . . .
H22 H 0.526366 0.342577 0.727346 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5514(4) 0.4380(2) 0.7770(3) 0.0387(11) Uani 1 1 d . . . . .
H23 H 0.622764 0.428081 0.808017 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5058(4) 0.5028(2) 0.7798(3) 0.0389(11) Uani 1 1 d . . . . .
C25 C 0.3954(4) 0.5146(2) 0.7356(3) 0.0342(10) Uani 1 1 d . . . . .
C26 C 0.3344(4) 0.5768(2) 0.7421(3) 0.0361(10) Uani 1 1 d . . . . .
H26 H 0.366942 0.613603 0.775931 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2281(4) 0.5831(2) 0.6990(3) 0.0351(10) Uani 1 1 d . . . . .
H27 H 0.187229 0.624584 0.704461 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1777(4) 0.5304(2) 0.6472(3) 0.0353(10) Uani 1 1 d . . . . .
H28 H 0.105028 0.537188 0.616748 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2339(4) 0.4681(2) 0.6402(3) 0.0334(10) Uani 1 1 d . . . . .
C30 C 0.3427(4) 0.4601(2) 0.6865(3) 0.0311(9) Uani 1 1 d . . . . .
C31 C 0.5967(5) 0.6147(3) 0.7771(4) 0.0506(13) Uani 1 1 d . . . . .
H31A H 0.608106 0.654717 0.815207 0.076 Uiso 1 1 calc R U . . .
H31B H 0.537623 0.624865 0.730055 0.076 Uiso 1 1 calc R U . . .
H31C H 0.668168 0.603673 0.751950 0.076 Uiso 1 1 calc R U . . .
C32 C 0.6514(5) 0.5362(3) 0.8941(4) 0.0605(16) Uani 1 1 d . . . . .
H32A H 0.667048 0.574072 0.935113 0.091 Uiso 1 1 calc R U . . .
H32B H 0.720598 0.525245 0.865806 0.091 Uiso 1 1 calc R U . . .
H32C H 0.627273 0.495930 0.925754 0.091 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
Cu1 N9 1.947(4) . ?
Cu1 N4 1.983(4) . ?
Cu1 N1 2.065(4) . ?
Cu1 N6 2.146(4) . ?
F1 B1 1.396(7) . ?
B1 F2 1.383(6) . ?
B1 F4 1.391(6) . ?
B1 F3 1.395(7) . ?
C1 N1 1.322(6) . ?
C1 N3 1.348(6) . ?
C1 N2 1.364(6) . ?
N1 C13 1.412(6) . ?
C2 N2 1.457(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.459(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C5 1.455(6) . ?
N3 C4 1.460(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C6 1.329(6) . ?
N4 C14 1.380(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C8 1.392(6) . ?
N5 C16 1.452(7) . ?
N5 C15 1.466(7) . ?
N7 C17 1.364(6) . ?
N7 C18 1.461(6) . ?
N7 C19 1.466(6) . ?
C7 C6 1.388(7) . ?
C7 C8 1.395(7) . ?
C7 H7 0.9500 . ?
N6 C17 1.307(6) . ?
N6 C29 1.400(6) . ?
C6 H6 0.9500 . ?
N8 C17 1.377(6) . ?
N8 C20 1.450(6) . ?
N8 C21 1.455(6) . ?
C8 C9 1.429(7) . ?
N9 C22 1.321(6) . ?
N9 C30 1.397(6) . ?
C9 C10 1.422(7) . ?
C9 C14 1.423(6) . ?
C11 C10 1.358(7) . ?
C11 C12 1.419(7) . ?
C11 H11 0.9500 . ?
N10 C24 1.404(6) . ?
N10 C32 1.462(7) . ?
N10 C31 1.472(7) . ?
C10 H10 0.9500 . ?
C13 C12 1.372(7) . ?
C13 C14 1.433(7) . ?
C12 H12 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.401(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.435(7) . ?
C25 C30 1.418(6) . ?
C25 C26 1.419(7) . ?
C26 C27 1.371(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
N9 Cu1 N4 145.12(16) . . ?
N9 Cu1 N1 123.02(15) . . ?
N4 Cu1 N1 82.17(15) . . ?
N9 Cu1 N6 82.41(15) . . ?
N4 Cu1 N6 107.09(15) . . ?
N1 Cu1 N6 119.59(15) . . ?
F2 B1 F4 110.4(4) . . ?
F2 B1 F3 108.8(4) . . ?
F4 B1 F3 109.3(4) . . ?
F2 B1 F1 109.9(4) . . ?
F4 B1 F1 108.9(4) . . ?
F3 B1 F1 109.6(4) . . ?
N1 C1 N3 124.9(4) . . ?
N1 C1 N2 118.0(4) . . ?
N3 C1 N2 117.1(4) . . ?
C1 N1 C13 122.5(4) . . ?
C1 N1 Cu1 122.1(3) . . ?
C13 N1 Cu1 110.9(3) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N2 C2 119.8(4) . . ?
C1 N2 C3 121.0(4) . . ?
C2 N2 C3 114.7(4) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 N3 C5 122.2(4) . . ?
C1 N3 C4 123.5(4) . . ?
C5 N3 C4 114.2(4) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 N4 C14 116.6(4) . . ?
C6 N4 Cu1 128.9(3) . . ?
C14 N4 Cu1 113.1(3) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 N5 C16 117.4(4) . . ?
C8 N5 C15 118.8(4) . . ?
C16 N5 C15 112.1(4) . . ?
C17 N7 C18 118.9(4) . . ?
C17 N7 C19 122.5(4) . . ?
C18 N7 C19 113.9(4) . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C17 N6 C29 122.0(4) . . ?
C17 N6 Cu1 118.7(3) . . ?
C29 N6 Cu1 107.8(3) . . ?
N4 C6 C7 125.1(4) . . ?
N4 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
C17 N8 C20 123.3(4) . . ?
C17 N8 C21 121.2(4) . . ?
C20 N8 C21 115.1(4) . . ?
N5 C8 C7 121.3(4) . . ?
N5 C8 C9 120.8(4) . . ?
C7 C8 C9 117.9(4) . . ?
C22 N9 C30 117.3(4) . . ?
C22 N9 Cu1 127.7(3) . . ?
C30 N9 Cu1 114.9(3) . . ?
C10 C9 C14 117.8(4) . . ?
C10 C9 C8 124.4(4) . . ?
C14 C9 C8 117.7(4) . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C24 N10 C32 116.6(4) . . ?
C24 N10 C31 115.9(4) . . ?
C32 N10 C31 110.6(5) . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C13 N1 125.4(4) . . ?
C12 C13 C14 119.4(4) . . ?
N1 C13 C14 115.0(4) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N4 C14 C9 122.8(4) . . ?
N4 C14 C13 116.8(4) . . ?
C9 C14 C13 120.4(4) . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C17 N7 120.4(4) . . ?
N6 C17 N8 124.1(4) . . ?
N7 C17 N8 115.4(4) . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 124.4(4) . . ?
N9 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 N10 122.3(4) . . ?
C23 C24 C25 118.2(4) . . ?
N10 C24 C25 119.4(4) . . ?
C30 C25 C26 118.7(4) . . ?
C30 C25 C24 118.1(4) . . ?
C26 C25 C24 123.2(4) . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 122.2(4) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 N6 124.3(4) . . ?
C28 C29 C30 118.1(4) . . ?
N6 C29 C30 117.4(4) . . ?
N9 C30 C25 122.0(4) . . ?
N9 C30 C29 116.7(4) . . ?
C25 C30 C29 121.3(4) . . ?
N10 C31 H31A 109.5 . . ?
N10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
N3 C1 N1 C13 -33.3(7) . . . . ?
N2 C1 N1 C13 149.6(4) . . . . ?
N3 C1 N1 Cu1 120.8(4) . . . . ?
N2 C1 N1 Cu1 -56.3(5) . . . . ?
N1 C1 N2 C2 -18.7(6) . . . . ?
N3 C1 N2 C2 164.0(4) . . . . ?
N1 C1 N2 C3 136.2(4) . . . . ?
N3 C1 N2 C3 -41.0(6) . . . . ?
N1 C1 N3 C5 -26.6(7) . . . . ?
N2 C1 N3 C5 150.5(4) . . . . ?
N1 C1 N3 C4 151.2(5) . . . . ?
N2 C1 N3 C4 -31.7(6) . . . . ?
C14 N4 C6 C7 -4.8(7) . . . . ?
Cu1 N4 C6 C7 160.9(4) . . . . ?
C8 C7 C6 N4 -0.3(7) . . . . ?
C16 N5 C8 C7 -8.1(7) . . . . ?
C15 N5 C8 C7 132.1(5) . . . . ?
C16 N5 C8 C9 169.5(4) . . . . ?
C15 N5 C8 C9 -50.3(6) . . . . ?
C6 C7 C8 N5 -175.0(4) . . . . ?
C6 C7 C8 C9 7.4(7) . . . . ?
N5 C8 C9 C10 -10.3(7) . . . . ?
C7 C8 C9 C10 167.4(4) . . . . ?
N5 C8 C9 C14 173.2(4) . . . . ?
C7 C8 C9 C14 -9.1(6) . . . . ?
C12 C11 C10 C9 -1.9(7) . . . . ?
C14 C9 C10 C11 -3.5(7) . . . . ?
C8 C9 C10 C11 -179.9(4) . . . . ?
C1 N1 C13 C12 -29.6(7) . . . . ?
Cu1 N1 C13 C12 173.7(4) . . . . ?
C1 N1 C13 C14 156.0(4) . . . . ?
Cu1 N1 C13 C14 -0.7(5) . . . . ?
N1 C13 C12 C11 -176.1(4) . . . . ?
C14 C13 C12 C11 -1.9(7) . . . . ?
C10 C11 C12 C13 4.7(7) . . . . ?
C6 N4 C14 C9 2.7(6) . . . . ?
Cu1 N4 C14 C9 -165.3(3) . . . . ?
C6 N4 C14 C13 -176.0(4) . . . . ?
Cu1 N4 C14 C13 16.1(5) . . . . ?
C10 C9 C14 N4 -172.5(4) . . . . ?
C8 C9 C14 N4 4.2(6) . . . . ?
C10 C9 C14 C13 6.1(6) . . . . ?
C8 C9 C14 C13 -177.2(4) . . . . ?
C12 C13 C14 N4 175.2(4) . . . . ?
N1 C13 C14 N4 -10.1(6) . . . . ?
C12 C13 C14 C9 -3.5(7) . . . . ?
N1 C13 C14 C9 171.3(4) . . . . ?
C29 N6 C17 N7 149.7(4) . . . . ?
Cu1 N6 C17 N7 -71.4(5) . . . . ?
C29 N6 C17 N8 -34.1(6) . . . . ?
Cu1 N6 C17 N8 104.8(4) . . . . ?
C18 N7 C17 N6 -14.9(6) . . . . ?
C19 N7 C17 N6 139.2(4) . . . . ?
C18 N7 C17 N8 168.5(4) . . . . ?
C19 N7 C17 N8 -37.3(6) . . . . ?
C20 N8 C17 N6 145.8(5) . . . . ?
C21 N8 C17 N6 -26.8(7) . . . . ?
C20 N8 C17 N7 -37.8(6) . . . . ?
C21 N8 C17 N7 149.6(4) . . . . ?
C30 N9 C22 C23 -1.1(7) . . . . ?
Cu1 N9 C22 C23 176.3(4) . . . . ?
N9 C22 C23 C24 -0.4(8) . . . . ?
C22 C23 C24 N10 179.5(5) . . . . ?
C22 C23 C24 C25 3.1(7) . . . . ?
C32 N10 C24 C23 -16.6(7) . . . . ?
C31 N10 C24 C23 116.3(5) . . . . ?
C32 N10 C24 C25 159.8(5) . . . . ?
C31 N10 C24 C25 -67.3(6) . . . . ?
C23 C24 C25 C30 -4.3(7) . . . . ?
N10 C24 C25 C30 179.2(4) . . . . ?
C23 C24 C25 C26 172.6(4) . . . . ?
N10 C24 C25 C26 -3.9(7) . . . . ?
C30 C25 C26 C27 -1.8(7) . . . . ?
C24 C25 C26 C27 -178.6(4) . . . . ?
C25 C26 C27 C28 -1.1(7) . . . . ?
C26 C27 C28 C29 2.1(7) . . . . ?
C27 C28 C29 N6 -175.5(4) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C17 N6 C29 C28 -33.2(7) . . . . ?
Cu1 N6 C29 C28 -175.8(4) . . . . ?
C17 N6 C29 C30 151.6(4) . . . . ?
Cu1 N6 C29 C30 8.9(5) . . . . ?
C22 N9 C30 C25 -0.3(6) . . . . ?
Cu1 N9 C30 C25 -178.0(3) . . . . ?
C22 N9 C30 C29 -178.1(4) . . . . ?
Cu1 N9 C30 C29 4.2(5) . . . . ?
C26 C25 C30 N9 -174.1(4) . . . . ?
C24 C25 C30 N9 2.9(6) . . . . ?
C26 C25 C30 C29 3.6(7) . . . . ?
C24 C25 C30 C29 -179.3(4) . . . . ?
C28 C29 C30 N9 175.2(4) . . . . ?
N6 C29 C30 N9 -9.2(6) . . . . ?
C28 C29 C30 C25 -2.6(6) . . . . ?
N6 C29 C30 C25 173.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3B F2 0.98 2.52 3.468(6) 163.8 . yes
C19 H19A F2 0.98 2.35 3.258(6) 154.5 1_455 yes
C20 H20A F4 0.98 2.51 3.344(6) 143.1 1_455 yes

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_C4a
_database_code_depnum_ccdc_archive 'CCDC 2132923'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 Cu N8, 2(B F4)'
_chemical_formula_sum            'C30 H40 B2 Cu F8 N8'
_chemical_formula_weight         749.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.171(3)
_cell_length_b                   8.9412(18)
_cell_length_c                   22.701(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.94(3)
_cell_angle_gamma                90
_cell_volume                     3296.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25598
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.17

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.744
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1026
_exptl_absorpt_correction_T_max  0.8703
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   
;
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 3440 frames, detector distance = 80 mm
;

_diffrn_reflns_number            39849
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6125
_reflns_number_gt                5216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_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 1.77, Darmstadt 2016
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²+12.2768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6125
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.2129
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73846(4) 0.29436(7) 0.31967(3) 0.0353(2) Uani 1 1 d . . . . .
F1 F 0.6522(2) 0.7360(4) 0.10448(14) 0.0496(8) Uani 1 1 d . . . . .
B1 B 0.6679(4) 0.7466(7) 0.0471(3) 0.0419(13) Uani 1 1 d . . . . .
C1 C 0.6384(3) 0.2296(5) 0.4018(2) 0.0350(11) Uani 1 1 d . . . . .
N1 N 0.6399(3) 0.2467(5) 0.34315(18) 0.0360(9) Uani 1 1 d . . . . .
F2 F 0.6287(2) 0.6259(4) 0.00991(15) 0.0547(8) Uani 1 1 d . . . . .
B2 B 0.8545(4) 0.6939(7) 0.3251(3) 0.0432(14) Uani 1 1 d . . . . .
C2 C 0.7366(4) 0.0208(6) 0.4208(2) 0.0443(12) Uani 1 1 d . . . . .
H2A H 0.703556 -0.007312 0.378307 0.066 Uiso 1 1 calc R U . . .
H2B H 0.740804 -0.064656 0.448684 0.066 Uiso 1 1 calc R U . . .
H2C H 0.791825 0.050539 0.421480 0.066 Uiso 1 1 calc R U . . .
N2 N 0.6974(3) 0.1455(5) 0.44150(18) 0.0380(9) Uani 1 1 d . . . . .
C3 C 0.7346(4) 0.1794(7) 0.5081(2) 0.0470(13) Uani 1 1 d . . . . .
H3A H 0.794612 0.183680 0.518781 0.071 Uiso 1 1 calc R U . . .
H3B H 0.719818 0.100947 0.532733 0.071 Uiso 1 1 calc R U . . .
H3C H 0.714133 0.276010 0.517237 0.071 Uiso 1 1 calc R U . . .
N3 N 0.5822(3) 0.2956(5) 0.42278(19) 0.0388(10) Uani 1 1 d . . . . .
N4 N 0.6555(3) 0.3415(4) 0.23771(18) 0.0353(9) Uani 1 1 d . . . . .
F4 F 0.6326(2) 0.8801(4) 0.01873(15) 0.0553(9) Uani 1 1 d . . . . .
C5 C 0.5559(4) 0.2319(7) 0.4731(2) 0.0462(13) Uani 1 1 d . . . . .
H5A H 0.495783 0.223697 0.459160 0.069 Uiso 1 1 calc R U . . .
H5B H 0.574266 0.297087 0.509754 0.069 Uiso 1 1 calc R U . . .
H5C H 0.580331 0.132369 0.484008 0.069 Uiso 1 1 calc R U . . .
F5 F 0.7502(2) 0.7439(5) 0.05703(18) 0.0619(9) Uani 1 1 d . . . . .
F6 F 0.7755(2) 0.6322(4) 0.30641(14) 0.0500(8) Uani 1 1 d . . . . .
C6 C 0.5359(3) 0.4296(6) 0.3939(2) 0.0422(12) Uani 1 1 d . . . . .
H6A H 0.558769 0.469491 0.362769 0.063 Uiso 1 1 calc R U . . .
H6B H 0.540200 0.505458 0.425976 0.063 Uiso 1 1 calc R U . . .
H6C H 0.477930 0.403392 0.373690 0.063 Uiso 1 1 calc R U . . .
F7 F 0.9121(2) 0.5773(4) 0.33995(17) 0.0579(9) Uani 1 1 d . . . . .
C7 C 0.5671(3) 0.2481(6) 0.2919(2) 0.0358(11) Uani 1 1 d . . . . .
C8 C 0.4904(3) 0.1990(6) 0.2899(2) 0.0402(12) Uani 1 1 d . . . . .
H8 H 0.482803 0.161359 0.326773 0.048 Uiso 1 1 calc R U . . .
F8 F 0.8654(3) 0.7807(4) 0.37720(17) 0.0654(10) Uani 1 1 d . . . . .
C9 C 0.4222(3) 0.2029(5) 0.2341(3) 0.0406(12) Uani 1 1 d . . . . .
H9 H 0.369810 0.169102 0.234182 0.049 Uiso 1 1 calc R U . . .
F9 F 0.8658(2) 0.7780(4) 0.27721(16) 0.0578(9) Uani 1 1 d . . . . .
C10 C 0.4316(4) 0.2555(6) 0.1797(3) 0.0434(12) Uani 1 1 d . . . . .
H10 H 0.385785 0.258448 0.142484 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5246(4) 0.3614(6) 0.1254(2) 0.0421(12) Uani 1 1 d . . . . .
H13 H 0.481738 0.364502 0.086459 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5772(3) 0.2978(5) 0.2350(2) 0.0347(11) Uani 1 1 d . . . . .
C11 C 0.5091(3) 0.3045(5) 0.1797(2) 0.0383(11) Uani 1 1 d . . . . .
C15 C 0.6669(3) 0.3994(5) 0.1867(2) 0.0369(11) Uani 1 1 d . . . . .
C14 C 0.6005(4) 0.4102(6) 0.1303(2) 0.0424(12) Uani 1 1 d . . . . .
H14 H 0.609807 0.453128 0.094933 0.051 Uiso 1 1 calc R U . . .
C16 C 0.7503(3) 0.4559(6) 0.1902(2) 0.0429(12) Uani 1 1 d . . . . .
H16A H 0.768432 0.405775 0.158537 0.064 Uiso 1 1 calc R U . . .
H16B H 0.789510 0.434778 0.231621 0.064 Uiso 1 1 calc R U . . .
H16C H 0.747675 0.564017 0.182844 0.064 Uiso 1 1 calc R U . . .
C21 C 0.8256(3) 0.1282(6) 0.2469(2) 0.0399(12) Uani 1 1 d . . . . .
N21 N 0.8272(3) 0.1785(5) 0.30304(19) 0.0385(10) Uani 1 1 d . . . . .
C22 C 0.7051(3) -0.0261(6) 0.2369(2) 0.0408(12) Uani 1 1 d . . . . .
H22A H 0.655349 0.031364 0.233769 0.061 Uiso 1 1 calc R U . . .
H22B H 0.734962 -0.047774 0.280771 0.061 Uiso 1 1 calc R U . . .
H22C H 0.689719 -0.120222 0.213917 0.061 Uiso 1 1 calc R U . . .
N22 N 0.7576(3) 0.0604(5) 0.21055(18) 0.0393(10) Uani 1 1 d . . . . .
C24 C 0.7283(4) 0.0693(7) 0.1422(2) 0.0520(15) Uani 1 1 d . . . . .
H24A H 0.741300 -0.024120 0.124816 0.078 Uiso 1 1 calc R U . . .
H24B H 0.755475 0.152997 0.128850 0.078 Uiso 1 1 calc R U . . .
H24C H 0.668593 0.085107 0.127287 0.078 Uiso 1 1 calc R U . . .
N24 N 0.8253(3) 0.3437(5) 0.39850(18) 0.0362(9) Uani 1 1 d . . . . .
N23 N 0.8881(3) 0.1509(5) 0.2246(2) 0.0461(11) Uani 1 1 d . . . . .
C26 C 0.9470(4) 0.2731(7) 0.2458(3) 0.0558(15) Uani 1 1 d . . . . .
H26A H 0.949751 0.330673 0.209808 0.084 Uiso 1 1 calc R U . . .
H26B H 1.001524 0.231936 0.268184 0.084 Uiso 1 1 calc R U . . .
H26C H 0.929366 0.338589 0.273702 0.084 Uiso 1 1 calc R U . . .
C27 C 0.9070(5) 0.0442(7) 0.1815(3) 0.0595(17) Uani 1 1 d . . . . .
H27A H 0.887992 0.085113 0.139173 0.089 Uiso 1 1 calc R U . . .
H27B H 0.878982 -0.050904 0.182326 0.089 Uiso 1 1 calc R U . . .
H27C H 0.966583 0.027477 0.194424 0.089 Uiso 1 1 calc R U . . .
C28 C 0.8984(3) 0.1719(6) 0.3559(2) 0.0395(11) Uani 1 1 d . . . . .
C29 C 0.9658(4) 0.0818(6) 0.3643(3) 0.0483(13) Uani 1 1 d . . . . .
H29 H 0.967716 0.017637 0.331407 0.058 Uiso 1 1 calc R U . . .
C30 C 1.0320(4) 0.0823(7) 0.4203(3) 0.0548(15) Uani 1 1 d . . . . .
H30 H 1.078649 0.021180 0.423984 0.066 Uiso 1 1 calc R U . . .
C31 C 1.0307(4) 0.1694(7) 0.4698(3) 0.0543(15) Uani 1 1 d . . . . .
H31 H 1.076046 0.169727 0.507359 0.065 Uiso 1 1 calc R U . . .
C32 C 0.9602(4) 0.2591(7) 0.4636(3) 0.0477(13) Uani 1 1 d . . . . .
C33 C 0.8958(3) 0.2600(6) 0.4072(2) 0.0396(11) Uani 1 1 d . . . . .
C34 C 0.9530(4) 0.3557(7) 0.5114(2) 0.0486(14) Uani 1 1 d . . . . .
H34 H 0.994831 0.357330 0.550889 0.058 Uiso 1 1 calc R U . . .
C35 C 0.8861(4) 0.4457(6) 0.5002(2) 0.0452(13) Uani 1 1 d . . . . .
H35 H 0.882738 0.514363 0.531216 0.054 Uiso 1 1 calc R U . . .
C36 C 0.8213(3) 0.4381(6) 0.4428(2) 0.0405(12) Uani 1 1 d . . . . .
C38 C 0.7492(3) 0.5392(6) 0.4309(2) 0.0433(12) Uani 1 1 d . . . . .
H38A H 0.767371 0.643315 0.431915 0.065 Uiso 1 1 calc R U . . .
H38B H 0.723312 0.523949 0.463116 0.065 Uiso 1 1 calc R U . . .
H38C H 0.709343 0.516922 0.389958 0.065 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
Cu1 N24 1.972(4) . ?
Cu1 N21 1.978(4) . ?
Cu1 N1 1.979(4) . ?
Cu1 N4 1.987(4) . ?
F1 B1 1.417(7) . ?
B1 F5 1.357(8) . ?
B1 F4 1.398(7) . ?
B1 F2 1.401(7) . ?
C1 N3 1.343(7) . ?
C1 N2 1.345(7) . ?
C1 N1 1.350(6) . ?
N1 C7 1.405(7) . ?
B2 F8 1.376(7) . ?
B2 F9 1.385(7) . ?
B2 F6 1.397(7) . ?
B2 F7 1.401(7) . ?
C2 N2 1.457(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.469(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C6 1.470(7) . ?
N3 C5 1.473(6) . ?
N4 C15 1.338(6) . ?
N4 C12 1.381(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.375(8) . ?
C7 C12 1.429(7) . ?
C8 C9 1.419(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(8) . ?
C10 H10 0.9500 . ?
C13 C14 1.343(8) . ?
C13 C11 1.436(7) . ?
C13 H13 0.9500 . ?
C12 C11 1.413(7) . ?
C15 C14 1.415(7) . ?
C15 C16 1.497(7) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 N22 1.336(7) . ?
C21 N23 1.341(7) . ?
C21 N21 1.344(6) . ?
N21 C28 1.408(7) . ?
C22 N22 1.456(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N22 C24 1.470(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N24 C36 1.332(6) . ?
N24 C33 1.381(7) . ?
N23 C26 1.461(8) . ?
N23 C27 1.476(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.372(8) . ?
C28 C33 1.420(7) . ?
C29 C30 1.404(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.421(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(8) . ?
C32 C34 1.423(8) . ?
C34 C35 1.357(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.413(8) . ?
C35 H35 0.9500 . ?
C36 C38 1.485(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N24 Cu1 N21 83.56(18) . . ?
N24 Cu1 N1 105.35(17) . . ?
N21 Cu1 N1 135.89(17) . . ?
N24 Cu1 N4 154.61(18) . . ?
N21 Cu1 N4 107.18(17) . . ?
N1 Cu1 N4 83.21(17) . . ?
F5 B1 F4 111.4(5) . . ?
F5 B1 F2 110.9(5) . . ?
F4 B1 F2 109.2(5) . . ?
F5 B1 F1 110.1(5) . . ?
F4 B1 F1 107.3(5) . . ?
F2 B1 F1 107.7(5) . . ?
N3 C1 N2 118.7(4) . . ?
N3 C1 N1 123.1(5) . . ?
N2 C1 N1 118.2(4) . . ?
C1 N1 C7 121.4(4) . . ?
C1 N1 Cu1 125.6(4) . . ?
C7 N1 Cu1 112.6(3) . . ?
F8 B2 F9 110.7(5) . . ?
F8 B2 F6 109.3(5) . . ?
F9 B2 F6 110.2(5) . . ?
F8 B2 F7 108.9(5) . . ?
F9 B2 F7 109.0(5) . . ?
F6 B2 F7 108.7(5) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N2 C2 122.6(4) . . ?
C1 N2 C3 123.7(4) . . ?
C2 N2 C3 113.4(4) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 N3 C6 123.1(4) . . ?
C1 N3 C5 122.8(4) . . ?
C6 N3 C5 113.9(4) . . ?
C15 N4 C12 119.0(4) . . ?
C15 N4 Cu1 129.0(4) . . ?
C12 N4 Cu1 111.9(3) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 127.7(5) . . ?
C8 C7 C12 117.7(5) . . ?
N1 C7 C12 114.4(4) . . ?
C7 C8 C9 121.7(5) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C14 C13 C11 119.3(5) . . ?
C14 C13 H13 120.4 . . ?
C11 C13 H13 120.4 . . ?
N4 C12 C11 122.7(4) . . ?
N4 C12 C7 116.8(4) . . ?
C11 C12 C7 120.5(5) . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 C13 123.5(5) . . ?
C12 C11 C13 116.6(5) . . ?
N4 C15 C14 120.5(5) . . ?
N4 C15 C16 119.4(5) . . ?
C14 C15 C16 120.1(4) . . ?
C13 C14 C15 121.8(5) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N22 C21 N23 118.8(5) . . ?
N22 C21 N21 118.8(5) . . ?
N23 C21 N21 122.3(5) . . ?
C21 N21 C28 122.6(5) . . ?
C21 N21 Cu1 125.2(4) . . ?
C28 N21 Cu1 111.6(3) . . ?
N22 C22 H22A 109.5 . . ?
N22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N22 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 N22 C22 121.4(4) . . ?
C21 N22 C24 123.9(4) . . ?
C22 N22 C24 114.7(4) . . ?
N22 C24 H24A 109.5 . . ?
N22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 N24 C33 119.5(5) . . ?
C36 N24 Cu1 128.2(4) . . ?
C33 N24 Cu1 112.2(3) . . ?
C21 N23 C26 122.9(5) . . ?
C21 N23 C27 121.8(5) . . ?
C26 N23 C27 115.1(5) . . ?
N23 C26 H26A 109.5 . . ?
N23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N23 C27 H27A 109.5 . . ?
N23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N21 127.1(5) . . ?
C29 C28 C33 117.5(5) . . ?
N21 C28 C33 115.2(5) . . ?
C28 C29 C30 121.5(5) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 121.3(6) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 118.6(6) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C33 C32 C31 119.4(5) . . ?
C33 C32 C34 117.2(6) . . ?
C31 C32 C34 123.4(5) . . ?
N24 C33 C32 122.1(5) . . ?
N24 C33 C28 116.3(5) . . ?
C32 C33 C28 121.6(5) . . ?
C35 C34 C32 119.7(5) . . ?
C35 C34 H34 120.2 . . ?
C32 C34 H34 120.2 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
N24 C36 C35 120.6(5) . . ?
N24 C36 C38 119.5(5) . . ?
C35 C36 C38 119.9(5) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
N3 C1 N1 C7 -40.3(7) . . . . ?
N2 C1 N1 C7 141.4(5) . . . . ?
N3 C1 N1 Cu1 132.3(4) . . . . ?
N2 C1 N1 Cu1 -45.9(6) . . . . ?
N3 C1 N2 C2 151.9(5) . . . . ?
N1 C1 N2 C2 -29.7(7) . . . . ?
N3 C1 N2 C3 -34.9(7) . . . . ?
N1 C1 N2 C3 143.5(5) . . . . ?
N2 C1 N3 C6 156.3(5) . . . . ?
N1 C1 N3 C6 -22.0(8) . . . . ?
N2 C1 N3 C5 -29.5(7) . . . . ?
N1 C1 N3 C5 152.2(5) . . . . ?
C1 N1 C7 C8 -17.0(8) . . . . ?
Cu1 N1 C7 C8 169.4(4) . . . . ?
C1 N1 C7 C12 167.6(4) . . . . ?
Cu1 N1 C7 C12 -6.0(5) . . . . ?
N1 C7 C8 C9 -178.0(5) . . . . ?
C12 C7 C8 C9 -2.7(7) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C15 N4 C12 C11 3.3(7) . . . . ?
Cu1 N4 C12 C11 -173.1(4) . . . . ?
C15 N4 C12 C7 -175.1(4) . . . . ?
Cu1 N4 C12 C7 8.6(5) . . . . ?
C8 C7 C12 N4 -177.7(4) . . . . ?
N1 C7 C12 N4 -1.8(6) . . . . ?
C8 C7 C12 C11 4.0(7) . . . . ?
N1 C7 C12 C11 179.9(4) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C9 C10 C11 C13 -179.8(5) . . . . ?
N4 C12 C11 C10 178.6(4) . . . . ?
C7 C12 C11 C10 -3.1(7) . . . . ?
N4 C12 C11 C13 -0.7(7) . . . . ?
C7 C12 C11 C13 177.6(4) . . . . ?
C14 C13 C11 C10 178.0(5) . . . . ?
C14 C13 C11 C12 -2.8(7) . . . . ?
C12 N4 C15 C14 -2.4(7) . . . . ?
Cu1 N4 C15 C14 173.2(3) . . . . ?
C12 N4 C15 C16 176.2(4) . . . . ?
Cu1 N4 C15 C16 -8.1(7) . . . . ?
C11 C13 C14 C15 3.6(8) . . . . ?
N4 C15 C14 C13 -1.0(8) . . . . ?
C16 C15 C14 C13 -179.7(5) . . . . ?
N22 C21 N21 C28 143.0(5) . . . . ?
N23 C21 N21 C28 -40.8(7) . . . . ?
N22 C21 N21 Cu1 -46.2(6) . . . . ?
N23 C21 N21 Cu1 130.0(5) . . . . ?
N23 C21 N22 C22 152.3(5) . . . . ?
N21 C21 N22 C22 -31.4(7) . . . . ?
N23 C21 N22 C24 -29.5(8) . . . . ?
N21 C21 N22 C24 146.9(5) . . . . ?
N22 C21 N23 C26 152.8(5) . . . . ?
N21 C21 N23 C26 -23.4(8) . . . . ?
N22 C21 N23 C27 -33.8(8) . . . . ?
N21 C21 N23 C27 150.0(5) . . . . ?
C21 N21 C28 C29 -19.7(8) . . . . ?
Cu1 N21 C28 C29 168.4(5) . . . . ?
C21 N21 C28 C33 165.8(5) . . . . ?
Cu1 N21 C28 C33 -6.1(5) . . . . ?
N21 C28 C29 C30 -177.8(5) . . . . ?
C33 C28 C29 C30 -3.5(8) . . . . ?
C28 C29 C30 C31 2.3(10) . . . . ?
C29 C30 C31 C32 0.6(9) . . . . ?
C30 C31 C32 C33 -2.0(9) . . . . ?
C30 C31 C32 C34 -178.6(6) . . . . ?
C36 N24 C33 C32 6.7(7) . . . . ?
Cu1 N24 C33 C32 -170.0(4) . . . . ?
C36 N24 C33 C28 -174.6(4) . . . . ?
Cu1 N24 C33 C28 8.8(6) . . . . ?
C31 C32 C33 N24 179.4(5) . . . . ?
C34 C32 C33 N24 -3.7(8) . . . . ?
C31 C32 C33 C28 0.8(8) . . . . ?
C34 C32 C33 C28 177.6(5) . . . . ?
C29 C28 C33 N24 -176.8(5) . . . . ?
N21 C28 C33 N24 -1.8(7) . . . . ?
C29 C28 C33 C32 2.0(8) . . . . ?
N21 C28 C33 C32 177.0(5) . . . . ?
C33 C32 C34 C35 -1.4(8) . . . . ?
C31 C32 C34 C35 175.3(6) . . . . ?
C32 C34 C35 C36 3.6(8) . . . . ?
C33 N24 C36 C35 -4.3(7) . . . . ?
Cu1 N24 C36 C35 171.7(4) . . . . ?
C33 N24 C36 C38 173.9(4) . . . . ?
Cu1 N24 C36 C38 -10.1(7) . . . . ?
C34 C35 C36 N24 -0.7(8) . . . . ?
C34 C35 C36 C38 -179.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3B F2 0.98 2.51 3.287(7) 136.0 4_566 yes
C5 H5A F1 0.98 2.48 3.434(7) 163.1 2_645 yes
C5 H5C F2 0.98 2.46 3.437(7) 174.7 4_566 yes
C6 H6B F4 0.98 2.41 3.260(6) 144.2 4_576 yes
C16 H16C F1 0.98 2.51 3.282(6) 135.1 . yes
C27 H27C F7 0.98 2.49 3.309(7) 141.0 2_745 yes
C38 H38B F4 0.98 2.46 3.330(6) 148.4 4_576 yes

_refine_diff_density_max         1.523
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_C6
_database_code_depnum_ccdc_archive 'CCDC 2132926'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H56 Cu N8, 2(C F3 O3 S)'
_chemical_formula_sum            'C42 H56 Cu F6 N8 O6 S2'
_chemical_formula_weight         1010.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.407(3)
_cell_length_b                   21.571(4)
_cell_length_c                   16.723(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4475.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33899
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      33.99

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             2108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1625
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   
;
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1201 frames, detector distance = 60 mm
;

_diffrn_reflns_number            25415
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4887
_reflns_number_gt                4560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_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 1.77, Darmstadt 2016
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+10.8328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4887
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.04785(2) 0.250000 0.01261(12) Uani 1 2 d S T P . .
C1 C 0.33648(19) 0.15051(11) 0.25370(15) 0.0141(5) Uani 1 1 d . . . . .
N1 N 0.36009(17) 0.09032(10) 0.23808(13) 0.0140(4) Uani 1 1 d . . . . .
O1 O 0.6753(2) 0.25571(11) 0.56490(14) 0.0391(6) Uani 1 1 d . . . . .
F1 F 0.48577(16) 0.38904(9) 0.55338(12) 0.0371(5) Uani 1 1 d . . . . .
C100 C 0.5628(2) 0.35366(13) 0.58430(17) 0.0218(6) Uani 1 1 d . . . . .
C21 C 0.6446(2) -0.05429(13) 0.04591(16) 0.0188(5) Uani 1 1 d . . . . .
H21A H 0.620094 -0.091357 0.016085 0.023 Uiso 1 1 calc R U . . .
H21B H 0.612936 -0.017261 0.019954 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7678(2) -0.05024(13) 0.04237(17) 0.0213(6) Uani 1 1 d . . . . .
H20A H 0.791401 -0.050939 -0.014164 0.026 Uiso 1 1 calc R U . . .
H20B H 0.791576 -0.010518 0.066185 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8204(2) -0.10403(14) 0.08733(17) 0.0226(6) Uani 1 1 d . . . . .
H19A H 0.803817 -0.143488 0.059701 0.027 Uiso 1 1 calc R U . . .
H19B H 0.899573 -0.098519 0.087550 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7792(2) -0.10689(13) 0.17292(16) 0.0206(6) Uani 1 1 d . . . . .
H18A H 0.800053 -0.068538 0.201510 0.025 Uiso 1 1 calc R U . . .
H18B H 0.812896 -0.142446 0.200788 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6563(2) -0.11397(12) 0.17488(16) 0.0188(5) Uani 1 1 d . . . . .
H17A H 0.634990 -0.152770 0.147475 0.023 Uiso 1 1 calc R U . . .
H17B H 0.631044 -0.116180 0.230971 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6047(2) -0.05829(12) 0.13294(15) 0.0149(5) Uani 1 1 d . . . . .
H16 H 0.629960 -0.020096 0.161160 0.018 Uiso 1 1 calc R U . . .
C15 C 0.4837(2) -0.05839(11) 0.13592(15) 0.0146(5) Uani 1 1 d . . . . .
C14 C 0.4216(2) -0.10534(12) 0.09848(15) 0.0172(5) Uani 1 1 d . . . . .
H14 H 0.456383 -0.139434 0.073422 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3118(2) -0.10145(12) 0.09854(15) 0.0179(5) Uani 1 1 d . . . . .
H13 H 0.270330 -0.133725 0.075110 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3256(2) -0.00439(12) 0.16908(15) 0.0137(5) Uani 1 1 d . . . . .
C10 C 0.2589(2) -0.04971(12) 0.13322(15) 0.0163(5) Uani 1 1 d . . . . .
C9 C 0.1461(2) -0.04092(12) 0.13468(16) 0.0176(5) Uani 1 1 d . . . . .
H9 H 0.099481 -0.070713 0.111135 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1047(2) 0.01089(13) 0.17033(16) 0.0190(5) Uani 1 1 d . . . . .
H8 H 0.028761 0.016225 0.172163 0.023 Uiso 1 1 calc R U . . .
C7 C 0.1719(2) 0.05685(12) 0.20463(16) 0.0172(5) Uani 1 1 d . . . . .
H7 H 0.140452 0.092532 0.228415 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2828(2) 0.05030(12) 0.20383(15) 0.0147(5) Uani 1 1 d . . . . .
C5 C 0.2713(2) 0.17231(13) 0.11738(16) 0.0198(5) Uani 1 1 d . . . . .
H5A H 0.278882 0.210887 0.086945 0.030 Uiso 1 1 calc R U . . .
H5B H 0.201148 0.153498 0.105716 0.030 Uiso 1 1 calc R U . . .
H5C H 0.328876 0.143521 0.102165 0.030 Uiso 1 1 calc R U . . .
N4 N 0.43546(17) -0.01094(9) 0.17200(13) 0.0135(4) Uani 1 1 d . . . . .
C4 C 0.2101(2) 0.23711(13) 0.22870(17) 0.0217(6) Uani 1 1 d . . . . .
H4A H 0.137567 0.231639 0.206508 0.033 Uiso 1 1 calc R U . . .
H4B H 0.240448 0.276328 0.209551 0.033 Uiso 1 1 calc R U . . .
H4C H 0.206049 0.237765 0.287219 0.033 Uiso 1 1 calc R U . . .
F3 F 0.53472(16) 0.34139(9) 0.65985(10) 0.0343(4) Uani 1 1 d . . . . .
C3 C 0.4062(2) 0.24054(12) 0.32932(18) 0.0213(6) Uani 1 1 d . . . . .
H3A H 0.479887 0.243715 0.349968 0.032 Uiso 1 1 calc R U . . .
H3B H 0.356345 0.260695 0.366627 0.032 Uiso 1 1 calc R U . . .
H3C H 0.401876 0.261001 0.277090 0.032 Uiso 1 1 calc R U . . .
N3 N 0.27882(18) 0.18579(10) 0.20306(13) 0.0160(4) Uani 1 1 d . . . . .
O3 O 0.4839(2) 0.25021(11) 0.53601(15) 0.0401(6) Uani 1 1 d . . . . .
F2 F 0.65228(16) 0.38794(9) 0.58748(13) 0.0388(5) Uani 1 1 d . . . . .
C2 C 0.4004(2) 0.13748(13) 0.39088(16) 0.0202(5) Uani 1 1 d . . . . .
H2A H 0.378316 0.159809 0.439217 0.030 Uiso 1 1 calc R U . . .
H2B H 0.477905 0.128947 0.393235 0.030 Uiso 1 1 calc R U . . .
H2C H 0.360708 0.098297 0.387334 0.030 Uiso 1 1 calc R U . . .
N2 N 0.37695(17) 0.17525(10) 0.32077(13) 0.0154(4) Uani 1 1 d . . . . .
O2 O 0.60342(17) 0.30674(10) 0.44703(12) 0.0252(4) Uani 1 1 d . . . . .
S1 S 0.58334(6) 0.28310(3) 0.52634(4) 0.02139(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.973(2) . ?
Cu1 N1 1.973(2) 3_655 ?
Cu1 N4 1.988(2) 3_655 ?
Cu1 N4 1.988(2) . ?
C1 N2 1.340(3) . ?
C1 N3 1.345(3) . ?
C1 N1 1.356(3) . ?
N1 C6 1.412(3) . ?
O1 S1 1.437(2) . ?
F1 C100 1.328(3) . ?
C100 F2 1.335(3) . ?
C100 F3 1.337(3) . ?
C100 S1 1.822(3) . ?
C21 C20 1.532(4) . ?
C21 C16 1.540(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 C19 1.529(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 C18 1.521(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 C17 1.533(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 C16 1.531(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 C15 1.502(4) . ?
C16 H16 1.0000 . ?
C15 N4 1.330(3) . ?
C15 C14 1.418(4) . ?
C14 C13 1.365(4) . ?
C14 H14 0.9500 . ?
C13 C10 1.419(4) . ?
C13 H13 0.9500 . ?
C12 N4 1.371(3) . ?
C12 C10 1.415(3) . ?
C12 C6 1.418(4) . ?
C10 C9 1.412(4) . ?
C9 C8 1.367(4) . ?
C9 H9 0.9500 . ?
C8 C7 1.416(4) . ?
C8 H8 0.9500 . ?
C7 C6 1.383(4) . ?
C7 H7 0.9500 . ?
C5 N3 1.465(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 N3 1.462(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 N2 1.461(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O3 S1 1.433(2) . ?
C2 N2 1.457(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O2 S1 1.443(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 124.65(12) . 3_655 ?
N1 Cu1 N4 135.81(9) . 3_655 ?
N1 Cu1 N4 82.85(9) 3_655 3_655 ?
N1 Cu1 N4 82.85(9) . . ?
N1 Cu1 N4 135.81(9) 3_655 . ?
N4 Cu1 N4 100.71(12) 3_655 . ?
N2 C1 N3 120.1(2) . . ?
N2 C1 N1 117.5(2) . . ?
N3 C1 N1 122.4(2) . . ?
C1 N1 C6 121.1(2) . . ?
C1 N1 Cu1 127.96(17) . . ?
C6 N1 Cu1 110.77(16) . . ?
F1 C100 F2 107.2(2) . . ?
F1 C100 F3 107.1(2) . . ?
F2 C100 F3 106.8(2) . . ?
F1 C100 S1 111.9(2) . . ?
F2 C100 S1 111.55(19) . . ?
F3 C100 S1 111.9(2) . . ?
C20 C21 C16 111.1(2) . . ?
C20 C21 H21A 109.4 . . ?
C16 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C16 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C19 C20 C21 111.3(2) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C18 C19 C20 110.5(2) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C18 C17 111.0(2) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C16 C17 C18 109.1(2) . . ?
C16 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C15 C16 C17 113.7(2) . . ?
C15 C16 C21 110.6(2) . . ?
C17 C16 C21 110.0(2) . . ?
C15 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
C21 C16 H16 107.4 . . ?
N4 C15 C14 120.4(2) . . ?
N4 C15 C16 117.6(2) . . ?
C14 C15 C16 121.9(2) . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C13 C10 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C10 C13 H13 119.7 . . ?
N4 C12 C10 121.7(2) . . ?
N4 C12 C6 116.3(2) . . ?
C10 C12 C6 121.9(2) . . ?
C9 C10 C12 118.7(2) . . ?
C9 C10 C13 124.8(2) . . ?
C12 C10 C13 116.5(2) . . ?
C8 C9 C10 119.3(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C6 C7 C8 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C6 N1 127.5(2) . . ?
C7 C6 C12 117.5(2) . . ?
N1 C6 C12 114.9(2) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 N4 C12 120.7(2) . . ?
C15 N4 Cu1 127.40(17) . . ?
C12 N4 Cu1 110.98(17) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 N3 C4 123.7(2) . . ?
C1 N3 C5 122.5(2) . . ?
C4 N3 C5 113.6(2) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N2 C2 121.7(2) . . ?
C1 N2 C3 124.0(2) . . ?
C2 N2 C3 114.2(2) . . ?
O3 S1 O1 115.43(16) . . ?
O3 S1 O2 115.31(14) . . ?
O1 S1 O2 114.88(14) . . ?
O3 S1 C100 103.48(14) . . ?
O1 S1 C100 102.46(14) . . ?
O2 S1 C100 102.59(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14 O3 0.95 2.49 3.384(4) 156.2 7 yes
C5 H5A O2 0.98 2.59 3.462(4) 147.6 3_655 yes
C4 H4C O1 0.98 2.51 3.482(4) 173.7 4_456 yes
C3 H3B O1 0.98 2.55 3.368(4) 141.4 4_456 yes

_refine_diff_density_max         0.574
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_C8b
_database_code_depnum_ccdc_archive 'CCDC 2132929'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 Cu N8 O4, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C38 H46 Cu F6 N10 O10 S2'
_chemical_formula_weight         1044.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.547(3)
_cell_length_b                   12.641(3)
_cell_length_c                   26.447(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.99(3)
_cell_angle_gamma                90
_cell_volume                     4518.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    59878
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      32.74

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             2156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3824
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published 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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", 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   ?
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 2359 frames, detector distance = 60 mm
;

_diffrn_reflns_number            104293
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         32.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15723
_reflns_number_gt                9100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.144.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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 1.82, Darmstadt 2018
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15723
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.74570(2) 0.16273(2) 0.49250(2) 0.01847(6) Uani 1 1 d . . . . .
F1 F 0.58403(10) 0.56235(10) 0.18596(4) 0.0407(3) Uani 1 1 d . . . . .
S1 S 0.51041(4) 0.57787(4) 0.27491(2) 0.02620(11) Uani 1 1 d . . . . .
O1 O 0.76996(10) 0.03397(10) 0.56606(5) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.79252(11) 0.22991(11) 0.42774(5) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.73987(14) 0.24102(14) 0.38301(7) 0.0192(4) Uani 1 1 d . . . . .
O2 O 0.90356(10) -0.02442(10) 0.61369(5) 0.0262(3) Uani 1 1 d . . . . .
S2 S 0.01521(5) 0.33681(5) 0.21666(2) 0.03943(14) Uani 1 1 d . . . . .
F2 F 0.68230(9) 0.50806(10) 0.24751(5) 0.0420(3) Uani 1 1 d . . . . .
N2 N 0.77111(12) 0.20569(12) 0.33892(5) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.84038(16) 0.11784(16) 0.33636(8) 0.0307(5) Uani 1 1 d . . . . .
H2A H 0.816195 0.068585 0.309686 0.046 Uiso 1 1 calc R U . . .
H2B H 0.846068 0.080896 0.369007 0.046 Uiso 1 1 calc R U . . .
H2C H 0.905402 0.145006 0.328655 0.046 Uiso 1 1 calc R U . . .
O3 O 0.71705(10) 0.00240(10) 0.43485(5) 0.0243(3) Uani 1 1 d . . . . .
F3 F 0.55715(10) 0.41258(9) 0.22193(5) 0.0417(3) Uani 1 1 d . . . . .
N3 N 0.64945(12) 0.28558(12) 0.38248(6) 0.0211(3) Uani 1 1 d . . . . .
C3 C 0.74625(16) 0.26051(17) 0.29112(7) 0.0302(5) Uani 1 1 d . . . . .
H3A H 0.806050 0.268898 0.272678 0.045 Uiso 1 1 calc R U . . .
H3B H 0.718772 0.330320 0.298042 0.045 Uiso 1 1 calc R U . . .
H3C H 0.697237 0.219084 0.270562 0.045 Uiso 1 1 calc R U . . .
O4 O 0.58410(10) -0.04723(10) 0.38407(5) 0.0266(3) Uani 1 1 d . . . . .
F4 F 0.08366(14) 0.44364(15) 0.29476(6) 0.0810(6) Uani 1 1 d . . . . .
N4 N 0.88807(11) 0.14366(11) 0.50743(5) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.56772(14) 0.25367(15) 0.34680(7) 0.0244(4) Uani 1 1 d . . . . .
H4A H 0.508492 0.241180 0.365226 0.037 Uiso 1 1 calc R U . . .
H4B H 0.585522 0.188552 0.329506 0.037 Uiso 1 1 calc R U . . .
H4C H 0.554295 0.309870 0.321738 0.037 Uiso 1 1 calc R U . . .
O5 O 0.41243(11) 0.56862(11) 0.25005(5) 0.0345(3) Uani 1 1 d . . . . .
F5 F -0.00187(13) 0.53675(11) 0.24038(6) 0.0631(5) Uani 1 1 d . . . . .
N5 N 0.70163(11) 0.26767(11) 0.54567(5) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.62592(16) 0.36922(15) 0.41762(7) 0.0266(4) Uani 1 1 d . . . . .
H5A H 0.597444 0.429691 0.398554 0.040 Uiso 1 1 calc R U . . .
H5B H 0.686423 0.391450 0.437222 0.040 Uiso 1 1 calc R U . . .
H5C H 0.578067 0.342756 0.440722 0.040 Uiso 1 1 calc R U . . .
O6 O 0.52715(13) 0.51610(12) 0.31997(5) 0.0414(4) Uani 1 1 d . . . . .
F6 F -0.07306(13) 0.43185(12) 0.28901(6) 0.0615(4) Uani 1 1 d . . . . .
N6 N 0.74537(11) 0.29897(12) 0.63242(5) 0.0196(3) Uani 1 1 d . . . . .
C6 C 0.93016(14) 0.09230(14) 0.54735(6) 0.0196(4) Uani 1 1 d . . . . .
C7 C 1.03276(15) 0.09457(15) 0.55893(7) 0.0237(4) Uani 1 1 d . . . . .
H7 H 1.061057 0.058101 0.587823 0.028 Uiso 1 1 calc R U . . .
N7 N 0.84088(12) 0.36599(12) 0.57060(6) 0.0215(3) Uani 1 1 d . . . . .
O7 O 0.54962(12) 0.68330(11) 0.27780(6) 0.0377(4) Uani 1 1 d . . . . .
N8 N 0.60270(11) 0.14108(11) 0.48196(5) 0.0172(3) Uani 1 1 d . . . . .
O8 O 0.03454(18) 0.24758(15) 0.24826(8) 0.0787(7) Uani 1 1 d . . . . .
C8 C 1.09156(14) 0.14953(14) 0.52840(7) 0.0241(4) Uani 1 1 d . . . . .
H8 H 1.160937 0.152659 0.536477 0.029 Uiso 1 1 calc R U . . .
C9 C 1.04969(14) 0.20202(14) 0.48468(7) 0.0215(4) Uani 1 1 d . . . . .
O9 O -0.08043(14) 0.33844(15) 0.18926(7) 0.0620(5) Uani 1 1 d . . . . .
N9 N 0.81544(18) 0.5840(3) 0.42601(11) 0.0948(11) Uani 1 1 d . . . . .
C10 C 1.10416(15) 0.26030(15) 0.45069(7) 0.0254(4) Uani 1 1 d . . . . .
H10 H 1.173801 0.267723 0.456516 0.030 Uiso 1 1 calc R U . . .
C13 C 0.89498(14) 0.24113(14) 0.43111(6) 0.0195(4) Uani 1 1 d . . . . .
C12 C 0.95268(14) 0.29724(15) 0.39913(7) 0.0234(4) Uani 1 1 d . . . . .
H12 H 0.922106 0.330365 0.369834 0.028 Uiso 1 1 calc R U . . .
C11 C 1.05548(15) 0.30601(15) 0.40923(7) 0.0256(4) Uani 1 1 d . . . . .
H11 H 1.092582 0.345125 0.386436 0.031 Uiso 1 1 calc R U . . .
C14 C 0.94544(14) 0.19491(14) 0.47523(7) 0.0186(4) Uani 1 1 d . . . . .
C17 C 0.76119(13) 0.31115(13) 0.58315(7) 0.0179(4) Uani 1 1 d . . . . .
C15 C 0.85868(15) 0.03179(14) 0.57692(7) 0.0208(4) Uani 1 1 d . . . . .
C16 C 0.83891(16) -0.08077(17) 0.64625(8) 0.0327(5) Uani 1 1 d . . . . .
H16A H 0.878812 -0.126030 0.669790 0.049 Uiso 1 1 calc R U . . .
H16B H 0.792322 -0.124526 0.625384 0.049 Uiso 1 1 calc R U . . .
H16C H 0.802081 -0.029661 0.665489 0.049 Uiso 1 1 calc R U . . .
O10 O 0.09555(13) 0.37070(15) 0.18752(7) 0.0543(5) Uani 1 1 d . . . . .
N10 N 0.30385(17) 0.3364(2) 0.38658(9) 0.0615(7) Uani 1 1 d . . . . .
C38 C 0.31022(18) 0.33791(19) 0.28944(9) 0.0424(6) Uani 1 1 d . . . . .
H38A H 0.355852 0.282891 0.279333 0.064 Uiso 1 1 calc R U . . .
H38B H 0.333181 0.407145 0.278415 0.064 Uiso 1 1 calc R U . . .
H38C H 0.243912 0.324033 0.273623 0.064 Uiso 1 1 calc R U . . .
C37 C 0.30685(17) 0.33742(18) 0.34376(10) 0.0393(5) Uani 1 1 d . . . . .
C36 C 0.7922(2) 0.6447(2) 0.33429(10) 0.0555(7) Uani 1 1 d . . . . .
H36A H 0.721381 0.648473 0.323959 0.083 Uiso 1 1 calc R U . . .
H36B H 0.824691 0.596187 0.311821 0.083 Uiso 1 1 calc R U . . .
H36C H 0.821546 0.715314 0.332123 0.083 Uiso 1 1 calc R U . . .
C35 C 0.80523(17) 0.6072(2) 0.38537(11) 0.0461(6) Uani 1 1 d . . . . .
C34 C 0.00520(18) 0.44272(18) 0.26151(8) 0.0361(5) Uani 1 1 d . . . . .
C33 C 0.58713(16) 0.51209(16) 0.23023(7) 0.0287(4) Uani 1 1 d . . . . .
C32 C 0.64716(17) -0.11350(17) 0.35438(8) 0.0352(5) Uani 1 1 d . . . . .
H32A H 0.605821 -0.162251 0.333312 0.053 Uiso 1 1 calc R U . . .
H32B H 0.692716 -0.154083 0.377331 0.053 Uiso 1 1 calc R U . . .
H32C H 0.685159 -0.068557 0.332616 0.053 Uiso 1 1 calc R U . . .
C31 C 0.62964(15) 0.00610(14) 0.42176(7) 0.0207(4) Uani 1 1 d . . . . .
C30 C 0.54658(14) 0.20352(14) 0.51048(6) 0.0183(4) Uani 1 1 d . . . . .
C29 C 0.59958(14) 0.27137(14) 0.54664(6) 0.0192(4) Uani 1 1 d . . . . .
C28 C 0.54344(14) 0.33723(15) 0.57495(7) 0.0236(4) Uani 1 1 d . . . . .
H28 H 0.575603 0.383344 0.599209 0.028 Uiso 1 1 calc R U . . .
C27 C 0.43924(15) 0.33711(15) 0.56842(7) 0.0267(4) Uani 1 1 d . . . . .
H27 H 0.402927 0.383150 0.588616 0.032 Uiso 1 1 calc R U . . .
C26 C 0.38864(15) 0.27275(15) 0.53391(7) 0.0258(4) Uani 1 1 d . . . . .
H26 H 0.318424 0.274880 0.530030 0.031 Uiso 1 1 calc R U . . .
C25 C 0.44202(14) 0.20330(14) 0.50421(7) 0.0211(4) Uani 1 1 d . . . . .
C24 C 0.39786(14) 0.13273(14) 0.46760(7) 0.0230(4) Uani 1 1 d . . . . .
H24 H 0.327884 0.130252 0.461888 0.028 Uiso 1 1 calc R U . . .
C23 C 0.45555(14) 0.06835(14) 0.44056(7) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.426065 0.020073 0.416469 0.026 Uiso 1 1 calc R U . . .
C22 C 0.55864(14) 0.07420(13) 0.44869(6) 0.0188(4) Uani 1 1 d . . . . .
C21 C 0.83789(16) 0.42939(15) 0.52454(7) 0.0277(4) Uani 1 1 d . . . . .
H21A H 0.862581 0.500686 0.532675 0.042 Uiso 1 1 calc R U . . .
H21B H 0.769574 0.433791 0.509856 0.042 Uiso 1 1 calc R U . . .
H21C H 0.879492 0.396365 0.500103 0.042 Uiso 1 1 calc R U . . .
C20 C 0.93557(14) 0.36365(16) 0.60026(7) 0.0276(4) Uani 1 1 d . . . . .
H20A H 0.988521 0.348304 0.577919 0.041 Uiso 1 1 calc R U . . .
H20B H 0.934176 0.308571 0.626280 0.041 Uiso 1 1 calc R U . . .
H20C H 0.947713 0.432509 0.616550 0.041 Uiso 1 1 calc R U . . .
C19 C 0.77780(15) 0.37768(15) 0.67053(7) 0.0255(4) Uani 1 1 d . . . . .
H19A H 0.723392 0.393341 0.691919 0.038 Uiso 1 1 calc R U . . .
H19B H 0.797449 0.442582 0.653623 0.038 Uiso 1 1 calc R U . . .
H19C H 0.834303 0.349892 0.691597 0.038 Uiso 1 1 calc R U . . .
C18 C 0.68821(15) 0.21112(15) 0.65110(7) 0.0247(4) Uani 1 1 d . . . . .
H18A H 0.724821 0.178843 0.680418 0.037 Uiso 1 1 calc R U . . .
H18B H 0.677033 0.158173 0.624240 0.037 Uiso 1 1 calc R U . . .
H18C H 0.624388 0.237352 0.661166 0.037 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
Cu01 N4 1.9566(16) . ?
Cu01 N8 1.9571(16) . ?
Cu01 N1 2.0513(15) . ?
Cu01 N5 2.0519(15) . ?
F1 C33 1.330(2) . ?
S1 O6 1.4296(15) . ?
S1 O7 1.4348(15) . ?
S1 O5 1.4443(16) . ?
S1 C33 1.827(2) . ?
O1 C15 1.217(2) . ?
N1 C1 1.346(2) . ?
N1 C13 1.392(2) . ?
C1 N2 1.344(2) . ?
C1 N3 1.348(2) . ?
O2 C15 1.318(2) . ?
O2 C16 1.456(2) . ?
S2 O8 1.4174(19) . ?
S2 O9 1.4400(19) . ?
S2 O10 1.4416(18) . ?
S2 C34 1.800(2) . ?
F2 C33 1.339(2) . ?
N2 C2 1.459(2) . ?
N2 C3 1.460(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C31 1.211(2) . ?
F3 C33 1.335(2) . ?
N3 C5 1.458(2) . ?
N3 C4 1.461(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C31 1.320(2) . ?
O4 C32 1.463(2) . ?
F4 C34 1.331(3) . ?
N4 C6 1.333(2) . ?
N4 C14 1.357(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
F5 C34 1.314(2) . ?
N5 C17 1.351(2) . ?
N5 C29 1.385(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
F6 C34 1.334(3) . ?
N6 C17 1.344(2) . ?
N6 C18 1.459(2) . ?
N6 C19 1.462(2) . ?
C6 C7 1.403(3) . ?
C6 C15 1.497(3) . ?
C7 C8 1.363(3) . ?
C7 H7 0.9500 . ?
N7 C17 1.344(2) . ?
N7 C21 1.456(2) . ?
N7 C20 1.457(2) . ?
N8 C22 1.331(2) . ?
N8 C30 1.360(2) . ?
C8 C9 1.417(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(3) . ?
C9 C14 1.420(3) . ?
N9 C35 1.113(3) . ?
C10 C11 1.368(3) . ?
C10 H10 0.9500 . ?
C13 C12 1.386(2) . ?
C13 C14 1.435(2) . ?
C12 C11 1.404(3) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N10 C37 1.136(3) . ?
C38 C37 1.440(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 C35 1.431(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 C22 1.506(3) . ?
C30 C25 1.415(3) . ?
C30 C29 1.439(2) . ?
C29 C28 1.382(2) . ?
C28 C27 1.410(3) . ?
C28 H28 0.9500 . ?
C27 C26 1.370(3) . ?
C27 H27 0.9500 . ?
C26 C25 1.410(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.418(3) . ?
C24 C23 1.365(3) . ?
C24 H24 0.9500 . ?
C23 C22 1.400(3) . ?
C23 H23 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
N4 Cu01 N8 164.49(6) . . ?
N4 Cu01 N1 82.05(6) . . ?
N8 Cu01 N1 107.43(6) . . ?
N4 Cu01 N5 105.73(6) . . ?
N8 Cu01 N5 81.70(6) . . ?
N1 Cu01 N5 115.22(6) . . ?
O6 S1 O7 115.22(10) . . ?
O6 S1 O5 115.00(10) . . ?
O7 S1 O5 115.13(9) . . ?
O6 S1 C33 103.07(9) . . ?
O7 S1 C33 103.42(10) . . ?
O5 S1 C33 102.41(9) . . ?
C1 N1 C13 120.72(15) . . ?
C1 N1 Cu01 126.98(12) . . ?
C13 N1 Cu01 110.71(11) . . ?
N2 C1 N1 123.26(17) . . ?
N2 C1 N3 118.07(16) . . ?
N1 C1 N3 118.61(16) . . ?
C15 O2 C16 115.74(16) . . ?
O8 S2 O9 115.53(13) . . ?
O8 S2 O10 115.87(13) . . ?
O9 S2 O10 114.40(12) . . ?
O8 S2 C34 102.85(12) . . ?
O9 S2 C34 102.39(11) . . ?
O10 S2 C34 103.03(11) . . ?
C1 N2 C2 122.39(16) . . ?
C1 N2 C3 121.72(16) . . ?
C2 N2 C3 115.56(16) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N3 C5 122.38(16) . . ?
C1 N3 C4 122.62(16) . . ?
C5 N3 C4 115.00(15) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C31 O4 C32 115.97(16) . . ?
C6 N4 C14 119.83(16) . . ?
C6 N4 Cu01 125.52(13) . . ?
C14 N4 Cu01 114.47(12) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C17 N5 C29 121.24(15) . . ?
C17 N5 Cu01 125.35(12) . . ?
C29 N5 Cu01 111.89(11) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 N6 C18 122.64(15) . . ?
C17 N6 C19 122.00(15) . . ?
C18 N6 C19 115.20(14) . . ?
N4 C6 C7 121.72(17) . . ?
N4 C6 C15 113.97(17) . . ?
C7 C6 C15 124.30(16) . . ?
C8 C7 C6 119.47(17) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C17 N7 C21 120.96(16) . . ?
C17 N7 C20 123.29(16) . . ?
C21 N7 C20 115.72(15) . . ?
C22 N8 C30 119.53(16) . . ?
C22 N8 Cu01 125.22(13) . . ?
C30 N8 Cu01 115.20(12) . . ?
C7 C8 C9 120.31(18) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 124.57(18) . . ?
C10 C9 C14 118.62(17) . . ?
C8 C9 C14 116.81(17) . . ?
C11 C10 C9 119.18(18) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C13 N1 127.97(16) . . ?
C12 C13 C14 116.59(17) . . ?
N1 C13 C14 115.28(16) . . ?
C13 C12 C11 121.22(17) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C10 C11 C12 122.39(18) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
N4 C14 C9 121.72(16) . . ?
N4 C14 C13 116.33(16) . . ?
C9 C14 C13 121.95(17) . . ?
N7 C17 N6 118.92(16) . . ?
N7 C17 N5 118.53(16) . . ?
N6 C17 N5 122.52(16) . . ?
O1 C15 O2 125.72(18) . . ?
O1 C15 C6 121.97(16) . . ?
O2 C15 C6 112.28(17) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N10 C37 C38 179.6(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C35 C36 175.9(4) . . ?
F5 C34 F4 107.71(19) . . ?
F5 C34 F6 106.7(2) . . ?
F4 C34 F6 105.61(19) . . ?
F5 C34 S2 113.52(16) . . ?
F4 C34 S2 110.39(17) . . ?
F6 C34 S2 112.45(16) . . ?
F1 C33 F3 108.34(16) . . ?
F1 C33 F2 106.82(17) . . ?
F3 C33 F2 107.15(16) . . ?
F1 C33 S1 111.55(14) . . ?
F3 C33 S1 110.79(15) . . ?
F2 C33 S1 111.97(14) . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C31 O4 126.32(18) . . ?
O3 C31 C22 122.04(16) . . ?
O4 C31 C22 111.63(17) . . ?
N8 C30 C25 121.84(16) . . ?
N8 C30 C29 116.25(16) . . ?
C25 C30 C29 121.90(16) . . ?
C28 C29 N5 128.14(16) . . ?
C28 C29 C30 116.81(17) . . ?
N5 C29 C30 114.84(15) . . ?
C29 C28 C27 121.11(17) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C26 C27 C28 122.16(18) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C26 C25 119.23(18) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C25 C30 118.78(17) . . ?
C26 C25 C24 124.30(18) . . ?
C30 C25 C24 116.92(17) . . ?
C23 C24 C25 120.22(18) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C23 C22 119.30(17) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
N8 C22 C23 122.11(17) . . ?
N8 C22 C31 113.82(16) . . ?
C23 C22 C31 124.06(16) . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C13 N1 C1 N2 38.4(2) . . . . ?
Cu01 N1 C1 N2 -125.84(17) . . . . ?
C13 N1 C1 N3 -144.61(17) . . . . ?
Cu01 N1 C1 N3 51.2(2) . . . . ?
N1 C1 N2 C2 25.8(3) . . . . ?
N3 C1 N2 C2 -151.23(18) . . . . ?
N1 C1 N2 C3 -147.29(18) . . . . ?
N3 C1 N2 C3 35.7(2) . . . . ?
N2 C1 N3 C5 -148.91(17) . . . . ?
N1 C1 N3 C5 33.9(2) . . . . ?
N2 C1 N3 C4 31.2(2) . . . . ?
N1 C1 N3 C4 -145.94(17) . . . . ?
C14 N4 C6 C7 3.8(3) . . . . ?
Cu01 N4 C6 C7 -171.14(13) . . . . ?
C14 N4 C6 C15 -174.97(15) . . . . ?
Cu01 N4 C6 C15 10.1(2) . . . . ?
N4 C6 C7 C8 -0.8(3) . . . . ?
C15 C6 C7 C8 177.80(17) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C7 C8 C9 C10 -179.68(18) . . . . ?
C7 C8 C9 C14 0.6(3) . . . . ?
C8 C9 C10 C11 178.86(18) . . . . ?
C14 C9 C10 C11 -1.4(3) . . . . ?
C1 N1 C13 C12 24.4(3) . . . . ?
Cu01 N1 C13 C12 -169.03(16) . . . . ?
C1 N1 C13 C14 -160.47(16) . . . . ?
Cu01 N1 C13 C14 6.10(18) . . . . ?
N1 C13 C12 C11 176.35(18) . . . . ?
C14 C13 C12 C11 1.3(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C13 C12 C11 C10 0.0(3) . . . . ?
C6 N4 C14 C9 -4.6(2) . . . . ?
Cu01 N4 C14 C9 170.89(13) . . . . ?
C6 N4 C14 C13 175.26(15) . . . . ?
Cu01 N4 C14 C13 -9.30(19) . . . . ?
C10 C9 C14 N4 -177.36(16) . . . . ?
C8 C9 C14 N4 2.3(3) . . . . ?
C10 C9 C14 C13 2.8(3) . . . . ?
C8 C9 C14 C13 -177.46(16) . . . . ?
C12 C13 C14 N4 177.47(15) . . . . ?
N1 C13 C14 N4 1.8(2) . . . . ?
C12 C13 C14 C9 -2.7(3) . . . . ?
N1 C13 C14 C9 -178.42(15) . . . . ?
C21 N7 C17 N6 -146.81(17) . . . . ?
C20 N7 C17 N6 35.4(3) . . . . ?
C21 N7 C17 N5 35.1(2) . . . . ?
C20 N7 C17 N5 -142.62(17) . . . . ?
C18 N6 C17 N7 -155.28(17) . . . . ?
C19 N6 C17 N7 29.7(3) . . . . ?
C18 N6 C17 N5 22.7(3) . . . . ?
C19 N6 C17 N5 -152.37(18) . . . . ?
C29 N5 C17 N7 -138.12(17) . . . . ?
Cu01 N5 C17 N7 57.1(2) . . . . ?
C29 N5 C17 N6 43.9(3) . . . . ?
Cu01 N5 C17 N6 -120.88(17) . . . . ?
C16 O2 C15 O1 -5.6(3) . . . . ?
C16 O2 C15 C6 176.46(15) . . . . ?
N4 C6 C15 O1 -2.9(2) . . . . ?
C7 C6 C15 O1 178.42(17) . . . . ?
N4 C6 C15 O2 175.11(15) . . . . ?
C7 C6 C15 O2 -3.6(2) . . . . ?
O8 S2 C34 F5 172.75(18) . . . . ?
O9 S2 C34 F5 -67.1(2) . . . . ?
O10 S2 C34 F5 51.9(2) . . . . ?
O8 S2 C34 F4 51.7(2) . . . . ?
O9 S2 C34 F4 171.89(17) . . . . ?
O10 S2 C34 F4 -69.10(18) . . . . ?
O8 S2 C34 F6 -66.0(2) . . . . ?
O9 S2 C34 F6 54.2(2) . . . . ?
O10 S2 C34 F6 173.24(17) . . . . ?
O6 S1 C33 F1 -177.32(15) . . . . ?
O7 S1 C33 F1 -56.98(17) . . . . ?
O5 S1 C33 F1 62.99(16) . . . . ?
O6 S1 C33 F3 61.90(16) . . . . ?
O7 S1 C33 F3 -177.76(14) . . . . ?
O5 S1 C33 F3 -57.79(15) . . . . ?
O6 S1 C33 F2 -57.66(16) . . . . ?
O7 S1 C33 F2 62.68(16) . . . . ?
O5 S1 C33 F2 -177.35(14) . . . . ?
C32 O4 C31 O3 -2.7(3) . . . . ?
C32 O4 C31 C22 178.18(15) . . . . ?
C22 N8 C30 C25 -3.1(2) . . . . ?
Cu01 N8 C30 C25 174.77(13) . . . . ?
C22 N8 C30 C29 178.19(15) . . . . ?
Cu01 N8 C30 C29 -3.98(19) . . . . ?
C17 N5 C29 C28 17.9(3) . . . . ?
Cu01 N5 C29 C28 -175.42(16) . . . . ?
C17 N5 C29 C30 -167.48(16) . . . . ?
Cu01 N5 C29 C30 -0.83(18) . . . . ?
N8 C30 C29 C28 178.37(16) . . . . ?
C25 C30 C29 C28 -0.4(3) . . . . ?
N8 C30 C29 N5 3.1(2) . . . . ?
C25 C30 C29 N5 -175.61(16) . . . . ?
N5 C29 C28 C27 174.59(18) . . . . ?
C30 C29 C28 C27 0.1(3) . . . . ?
C29 C28 C27 C26 -0.3(3) . . . . ?
C28 C27 C26 C25 0.7(3) . . . . ?
C27 C26 C25 C30 -1.0(3) . . . . ?
C27 C26 C25 C24 179.59(18) . . . . ?
N8 C30 C25 C26 -177.86(17) . . . . ?
C29 C30 C25 C26 0.8(3) . . . . ?
N8 C30 C25 C24 1.6(3) . . . . ?
C29 C30 C25 C24 -179.70(16) . . . . ?
C26 C25 C24 C23 179.96(18) . . . . ?
C30 C25 C24 C23 0.5(3) . . . . ?
C25 C24 C23 C22 -1.2(3) . . . . ?
C30 N8 C22 C23 2.4(2) . . . . ?
Cu01 N8 C22 C23 -175.22(12) . . . . ?
C30 N8 C22 C31 -176.96(14) . . . . ?
Cu01 N8 C22 C31 5.4(2) . . . . ?
C24 C23 C22 N8 -0.3(3) . . . . ?
C24 C23 C22 C31 179.00(16) . . . . ?
O3 C31 C22 N8 10.2(2) . . . . ?
O4 C31 C22 N8 -170.57(15) . . . . ?
O3 C31 C22 C23 -169.10(17) . . . . ?
O4 C31 C22 C23 10.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3C O5 0.98 2.45 3.371(3) 156.2 2_645 yes
C4 H4B O5 0.98 2.60 3.493(2) 152.4 2_645 yes
C5 H5A O6 0.98 2.48 3.380(3) 152.8 . yes
C12 H12 F6 0.95 2.50 3.370(2) 152.7 1_655 yes
C38 H38A O7 0.98 2.40 3.325(3) 156.5 2_645 yes
C38 H38B O5 0.98 2.45 3.422(3) 172.2 . yes
C36 H36A O7 0.98 2.59 3.547(3) 165.9 . yes
C36 H36C O10 0.98 2.34 3.306(4) 168.7 2_655 yes
C32 H32A O7 0.98 2.53 3.475(3) 162.3 1_545 yes
C20 H20B O9 0.98 2.51 3.491(3) 175.7 4_666 yes
C19 H19A O5 0.98 2.52 3.502(3) 177.8 3_666 yes
C19 H19B F4 0.98 2.49 3.038(3) 114.7 3_666 yes
C18 H18B O1 0.98 2.59 3.413(2) 142.1 . yes

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_C10
_database_code_depnum_ccdc_archive 'CCDC 2132931'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 Cu N10, 2(C F3 O3 S)'
_chemical_formula_sum            'C34 H46 Cu F6 N10 O6 S2'
_chemical_formula_weight         932.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+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                   12.270(3)
_cell_length_b                   19.141(4)
_cell_length_c                   36.523(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8578(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    61091
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      32.68

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             3864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4426
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   
;
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;

_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 2080 frames, detector distance = 100 mm
;

_diffrn_reflns_number            72546
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.128
_diffrn_reflns_theta_max         32.820
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15419
_reflns_number_gt                13202
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;

_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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 1.77, Darmstadt 2016
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+24.4075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15419
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.75831(2) 0.59452(2) 0.35581(2) 0.01469(7) Uani 1 1 d . . . . .
S1 S 0.09378(7) 0.31026(4) 0.46282(2) 0.03413(16) Uani 1 1 d . . . . .
F1 F 0.2620(2) 0.22814(12) 0.46082(8) 0.0571(7) Uani 1 1 d . . . . .
C1 C 0.54860(18) 0.67231(12) 0.36005(6) 0.0169(4) Uani 1 1 d . . . . .
N1 N 0.65650(15) 0.67339(10) 0.35219(5) 0.0167(3) Uani 1 1 d . . . . .
O1 O 0.0590(3) 0.28084(15) 0.42959(7) 0.0603(9) Uani 1 1 d . . . . .
S2 S 0.26662(5) 0.52688(3) 0.29570(2) 0.02129(12) Uani 1 1 d . . . . .
F2 F 0.22452(17) 0.26855(11) 0.51514(6) 0.0408(5) Uani 1 1 d . . . . .
C2 C 0.5914(2) 0.64453(16) 0.42354(7) 0.0274(5) Uani 1 1 d . . . . .
H2A H 0.626420 0.598619 0.425207 0.041 Uiso 1 1 calc R U . . .
H2B H 0.550257 0.653641 0.446034 0.041 Uiso 1 1 calc R U . . .
H2C H 0.647253 0.680639 0.420384 0.041 Uiso 1 1 calc R U . . .
N2 N 0.51737(16) 0.64556(11) 0.39224(6) 0.0199(4) Uani 1 1 d . . . . .
O2 O 0.0058(2) 0.31639(18) 0.48883(7) 0.0501(7) Uani 1 1 d . . . . .
F3 F 0.1245(2) 0.18579(11) 0.49117(6) 0.0501(6) Uani 1 1 d . . . . .
C3 C 0.4126(2) 0.61074(15) 0.39787(7) 0.0252(5) Uani 1 1 d . . . . .
H3A H 0.379165 0.600623 0.374081 0.038 Uiso 1 1 calc R U . . .
H3B H 0.364348 0.641299 0.412038 0.038 Uiso 1 1 calc R U . . .
H3C H 0.424066 0.566984 0.411251 0.038 Uiso 1 1 calc R U . . .
N3 N 0.47251(16) 0.69430(11) 0.33603(6) 0.0191(4) Uani 1 1 d . . . . .
O3 O 0.1592(3) 0.36969(13) 0.46052(10) 0.0552(8) Uani 1 1 d . . . . .
C6 C 0.95522(18) 0.64530(12) 0.31647(6) 0.0174(4) Uani 1 1 d . . . . .
H6 H 0.985116 0.599992 0.319929 0.021 Uiso 1 1 calc R U . . .
N6 N 0.85883(15) 0.53605(10) 0.38452(5) 0.0162(3) Uani 1 1 d . . . . .
F6 F 0.2739(3) 0.51123(14) 0.22471(6) 0.0753(10) Uani 1 1 d . . . . .
O6 O 0.1999(3) 0.57112(13) 0.31804(6) 0.0494(7) Uani 1 1 d . . . . .
C5 C 0.4929(2) 0.69529(14) 0.29676(7) 0.0232(4) Uani 1 1 d . . . . .
H5A H 0.431180 0.673986 0.283913 0.035 Uiso 1 1 calc R U . . .
H5B H 0.559443 0.668865 0.291402 0.035 Uiso 1 1 calc R U . . .
H5C H 0.501874 0.743690 0.288544 0.035 Uiso 1 1 calc R U . . .
N5 N 1.04659(16) 0.81207(10) 0.27756(5) 0.0183(3) Uani 1 1 d . . . . .
F5 F 0.23179(18) 0.61458(10) 0.24223(5) 0.0383(4) Uani 1 1 d . . . . .
O5 O 0.2491(2) 0.45326(11) 0.29984(7) 0.0359(5) Uani 1 1 d . . . . .
C4 C 0.3706(2) 0.72722(15) 0.34733(8) 0.0270(5) Uani 1 1 d . . . . .
H4A H 0.361057 0.771229 0.334000 0.040 Uiso 1 1 calc R U . . .
H4B H 0.372887 0.736651 0.373696 0.040 Uiso 1 1 calc R U . . .
H4C H 0.309566 0.695903 0.341894 0.040 Uiso 1 1 calc R U . . .
N4 N 0.85419(16) 0.65731(10) 0.32841(5) 0.0162(3) Uani 1 1 d . . . . .
F4 F 0.1142(2) 0.53135(16) 0.24600(10) 0.0786(10) Uani 1 1 d . . . . .
O4 O 0.3797(2) 0.54636(15) 0.29388(9) 0.0533(8) Uani 1 1 d . . . . .
N8 N 1.04614(16) 0.50529(11) 0.38466(6) 0.0195(4) Uani 1 1 d . . . . .
C8 C 0.98058(18) 0.76356(12) 0.29367(6) 0.0162(4) Uani 1 1 d . . . . .
N7 N 0.98900(16) 0.61599(11) 0.40244(6) 0.0189(3) Uani 1 1 d . . . . .
C7 C 1.01911(18) 0.69543(12) 0.29926(6) 0.0184(4) Uani 1 1 d . . . . .
H7 H 1.090190 0.683318 0.291127 0.022 Uiso 1 1 calc R U . . .
N9 N 0.66138(15) 0.51444(10) 0.36178(5) 0.0158(3) Uani 1 1 d . . . . .
C9 C 0.87159(17) 0.77909(11) 0.30696(6) 0.0149(3) Uani 1 1 d . . . . .
N10 N 0.45511(16) 0.35517(11) 0.39970(6) 0.0193(4) Uani 1 1 d . . . . .
C10 C 0.82302(18) 0.84610(11) 0.30739(6) 0.0171(4) Uani 1 1 d . . . . .
H10 H 0.861640 0.885087 0.297860 0.021 Uiso 1 1 calc R U . . .
C12 C 0.65942(18) 0.79931(12) 0.33574(6) 0.0176(4) Uani 1 1 d . . . . .
H12 H 0.587988 0.807015 0.344924 0.021 Uiso 1 1 calc R U . . .
C11 C 0.71979(19) 0.85506(12) 0.32159(6) 0.0179(4) Uani 1 1 d . . . . .
H11 H 0.688754 0.900534 0.321770 0.021 Uiso 1 1 calc R U . . .
C15 C 1.0087(2) 0.87100(13) 0.25553(7) 0.0232(5) Uani 1 1 d . . . . .
H15A H 1.053214 0.874607 0.233318 0.035 Uiso 1 1 calc R U . . .
H15B H 1.015325 0.914213 0.269747 0.035 Uiso 1 1 calc R U . . .
H15C H 0.932317 0.863698 0.248736 0.035 Uiso 1 1 calc R U . . .
C14 C 0.81212(17) 0.72325(11) 0.32309(6) 0.0148(3) Uani 1 1 d . . . . .
C13 C 0.70389(18) 0.73284(12) 0.33634(6) 0.0160(4) Uani 1 1 d . . . . .
C16 C 1.16222(19) 0.79680(14) 0.27307(7) 0.0222(4) Uani 1 1 d . . . . .
H16A H 1.172628 0.767241 0.251447 0.033 Uiso 1 1 calc R U . . .
H16B H 1.189185 0.772314 0.294828 0.033 Uiso 1 1 calc R U . . .
H16C H 1.202564 0.840577 0.269931 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0891(2) 0.65281(13) 0.39268(7) 0.0240(5) Uani 1 1 d . . . . .
H19A H 1.127804 0.626578 0.373657 0.036 Uiso 1 1 calc R U . . .
H19B H 1.135657 0.657079 0.414368 0.036 Uiso 1 1 calc R U . . .
H19C H 1.071017 0.699478 0.383471 0.036 Uiso 1 1 calc R U . . .
C18 C 0.9097(2) 0.65748(14) 0.42247(7) 0.0261(5) Uani 1 1 d . . . . .
H18A H 0.875903 0.691389 0.405869 0.039 Uiso 1 1 calc R U . . .
H18B H 0.946221 0.682309 0.442465 0.039 Uiso 1 1 calc R U . . .
H18C H 0.853355 0.626712 0.432583 0.039 Uiso 1 1 calc R U . . .
C17 C 0.96512(18) 0.55112(11) 0.39074(6) 0.0159(4) Uani 1 1 d . . . . .
C20 C 1.1489(2) 0.50624(15) 0.40471(8) 0.0275(5) Uani 1 1 d . . . . .
H20A H 1.207652 0.521203 0.388328 0.041 Uiso 1 1 calc R U . . .
H20B H 1.164668 0.459283 0.413986 0.041 Uiso 1 1 calc R U . . .
H20C H 1.143301 0.538888 0.425296 0.041 Uiso 1 1 calc R U . . .
C21 C 1.0336(2) 0.44712(14) 0.35920(8) 0.0270(5) Uani 1 1 d . . . . .
H21A H 0.969062 0.454829 0.343916 0.040 Uiso 1 1 calc R U . . .
H21B H 1.024952 0.403552 0.372989 0.040 Uiso 1 1 calc R U . . .
H21C H 1.098370 0.443903 0.343588 0.040 Uiso 1 1 calc R U . . .
C22 C 0.56337(18) 0.50382(12) 0.34740(6) 0.0178(4) Uani 1 1 d . . . . .
H22 H 0.538586 0.535405 0.329151 0.021 Uiso 1 1 calc R U . . .
C23 C 0.49481(18) 0.44923(12) 0.35746(6) 0.0176(4) Uani 1 1 d . . . . .
H23 H 0.427092 0.442895 0.345295 0.021 Uiso 1 1 calc R U . . .
C24 C 0.52587(18) 0.40362(11) 0.38558(6) 0.0163(4) Uani 1 1 d . . . . .
C25 C 0.63683(17) 0.40790(11) 0.39823(6) 0.0155(4) Uani 1 1 d . . . . .
C26 C 0.68829(18) 0.35715(12) 0.42041(6) 0.0183(4) Uani 1 1 d . . . . .
H26 H 0.648729 0.317289 0.428388 0.022 Uiso 1 1 calc R U . . .
C27 C 0.79554(19) 0.36541(13) 0.43046(7) 0.0208(4) Uani 1 1 d . . . . .
H27 H 0.829161 0.330517 0.445109 0.025 Uiso 1 1 calc R U . . .
C28 C 0.85687(19) 0.42389(13) 0.41971(6) 0.0191(4) Uani 1 1 d . . . . .
H28 H 0.929678 0.429320 0.428094 0.023 Uiso 1 1 calc R U . . .
C29 C 0.81097(17) 0.47368(11) 0.39686(6) 0.0151(3) Uani 1 1 d . . . . .
C30 C 0.70057(17) 0.46492(11) 0.38572(6) 0.0147(3) Uani 1 1 d . . . . .
C31 C 0.4473(2) 0.34600(14) 0.43972(7) 0.0238(5) Uani 1 1 d . . . . .
H31A H 0.377374 0.364502 0.448362 0.036 Uiso 1 1 calc R U . . .
H31B H 0.507014 0.371219 0.451651 0.036 Uiso 1 1 calc R U . . .
H31C H 0.452192 0.296203 0.445721 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3512(2) 0.34442(13) 0.38105(8) 0.0237(5) Uani 1 1 d . . . . .
H32A H 0.364417 0.335753 0.354976 0.036 Uiso 1 1 calc R U . . .
H32B H 0.305788 0.386179 0.383848 0.036 Uiso 1 1 calc R U . . .
H32C H 0.313799 0.304119 0.391799 0.036 Uiso 1 1 calc R U . . .
C34 C 0.2202(3) 0.54633(16) 0.24978(8) 0.0330(6) Uani 1 1 d . . . . .
C33 C 0.18146(13) 0.24160(9) 0.48302(5) 0.0064(3) Uani 1 1 d . . . . .


_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
Cu01 N9 1.9523(19) . ?
Cu01 N4 1.9570(19) . ?
Cu01 N1 1.9638(19) . ?
Cu01 N6 1.9679(19) . ?
S1 O3 1.394(3) . ?
S1 O1 1.404(3) . ?
S1 O2 1.443(3) . ?
S1 C33 1.8517(19) . ?
F1 C33 1.304(3) . ?
C1 N2 1.338(3) . ?
C1 N3 1.348(3) . ?
C1 N1 1.355(3) . ?
N1 C13 1.403(3) . ?
S2 O6 1.433(2) . ?
S2 O5 1.433(2) . ?
S2 O4 1.438(3) . ?
S2 C34 1.810(3) . ?
F2 C33 1.386(3) . ?
C2 N2 1.461(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.462(3) . ?
F3 C33 1.311(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C5 1.456(3) . ?
N3 C4 1.459(3) . ?
C6 N4 1.334(3) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
N6 C17 1.355(3) . ?
N6 C29 1.405(3) . ?
F6 C34 1.313(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C8 1.365(3) . ?
N5 C16 1.458(3) . ?
N5 C15 1.461(3) . ?
F5 C34 1.343(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C14 1.377(3) . ?
F4 C34 1.339(4) . ?
N8 C17 1.344(3) . ?
N8 C20 1.458(3) . ?
N8 C21 1.459(3) . ?
C8 C7 1.402(3) . ?
C8 C9 1.453(3) . ?
N7 C17 1.345(3) . ?
N7 C18 1.454(3) . ?
N7 C19 1.460(3) . ?
C7 H7 0.9500 . ?
N9 C22 1.328(3) . ?
N9 C30 1.376(3) . ?
C9 C10 1.414(3) . ?
C9 C14 1.422(3) . ?
N10 C24 1.371(3) . ?
N10 C32 1.459(3) . ?
N10 C31 1.475(3) . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C12 C13 1.384(3) . ?
C12 C11 1.398(3) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 C13 1.425(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.440(3) . ?
C25 C26 1.414(3) . ?
C25 C30 1.418(3) . ?
C26 C27 1.375(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.424(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
N9 Cu01 N4 154.88(8) . . ?
N9 Cu01 N1 102.92(8) . . ?
N4 Cu01 N1 82.86(8) . . ?
N9 Cu01 N6 82.87(8) . . ?
N4 Cu01 N6 104.18(8) . . ?
N1 Cu01 N6 150.66(8) . . ?
O3 S1 O1 116.7(2) . . ?
O3 S1 O2 113.8(2) . . ?
O1 S1 O2 112.0(2) . . ?
O3 S1 C33 105.59(14) . . ?
O1 S1 C33 103.66(15) . . ?
O2 S1 C33 103.31(13) . . ?
N2 C1 N3 119.5(2) . . ?
N2 C1 N1 118.2(2) . . ?
N3 C1 N1 122.3(2) . . ?
C1 N1 C13 120.31(19) . . ?
C1 N1 Cu01 126.55(16) . . ?
C13 N1 Cu01 112.82(14) . . ?
O6 S2 O5 115.81(15) . . ?
O6 S2 O4 115.1(2) . . ?
O5 S2 O4 113.84(15) . . ?
O6 S2 C34 103.10(15) . . ?
O5 S2 C34 104.65(15) . . ?
O4 S2 C34 101.97(17) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N2 C2 121.0(2) . . ?
C1 N2 C3 123.3(2) . . ?
C2 N2 C3 115.5(2) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 N3 C5 121.7(2) . . ?
C1 N3 C4 122.9(2) . . ?
C5 N3 C4 114.9(2) . . ?
N4 C6 C7 123.6(2) . . ?
N4 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C17 N6 C29 121.98(19) . . ?
C17 N6 Cu01 124.85(15) . . ?
C29 N6 Cu01 113.10(14) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 N5 C16 119.3(2) . . ?
C8 N5 C15 125.0(2) . . ?
C16 N5 C15 113.71(19) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 N4 C14 117.39(19) . . ?
C6 N4 Cu01 128.31(16) . . ?
C14 N4 Cu01 114.18(15) . . ?
C17 N8 C20 123.2(2) . . ?
C17 N8 C21 121.7(2) . . ?
C20 N8 C21 114.9(2) . . ?
N5 C8 C7 119.7(2) . . ?
N5 C8 C9 123.4(2) . . ?
C7 C8 C9 116.9(2) . . ?
C17 N7 C18 121.2(2) . . ?
C17 N7 C19 123.4(2) . . ?
C18 N7 C19 115.0(2) . . ?
C6 C7 C8 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C22 N9 C30 117.53(19) . . ?
C22 N9 Cu01 128.89(16) . . ?
C30 N9 Cu01 113.50(14) . . ?
C10 C9 C14 117.44(19) . . ?
C10 C9 C8 125.2(2) . . ?
C14 C9 C8 117.18(19) . . ?
C24 N10 C32 118.2(2) . . ?
C24 N10 C31 119.6(2) . . ?
C32 N10 C31 112.9(2) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 C12 122.0(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C14 C9 123.71(19) . . ?
N4 C14 C13 114.80(19) . . ?
C9 C14 C13 121.46(19) . . ?
C12 C13 N1 126.1(2) . . ?
C12 C13 C14 118.7(2) . . ?
N1 C13 C14 114.94(19) . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C17 N7 119.6(2) . . ?
N8 C17 N6 123.0(2) . . ?
N7 C17 N6 117.3(2) . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 123.9(2) . . ?
N9 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N10 C24 C23 121.7(2) . . ?
N10 C24 C25 121.1(2) . . ?
C23 C24 C25 117.2(2) . . ?
C26 C25 C30 117.85(19) . . ?
C26 C25 C24 124.5(2) . . ?
C30 C25 C24 117.50(19) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 122.0(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 N6 127.4(2) . . ?
C28 C29 C30 118.5(2) . . ?
N6 C29 C30 113.95(18) . . ?
N9 C30 C25 122.82(19) . . ?
N9 C30 C29 115.64(19) . . ?
C25 C30 C29 121.53(19) . . ?
N10 C31 H31A 109.5 . . ?
N10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F6 C34 F4 107.8(3) . . ?
F6 C34 F5 107.6(3) . . ?
F4 C34 F5 106.8(3) . . ?
F6 C34 S2 112.5(2) . . ?
F4 C34 S2 110.9(3) . . ?
F5 C34 S2 110.9(2) . . ?
F1 C33 F3 112.6(2) . . ?
F1 C33 F2 108.1(2) . . ?
F3 C33 F2 108.30(18) . . ?
F1 C33 S1 109.44(16) . . ?
F3 C33 S1 111.06(15) . . ?
F2 C33 S1 107.13(13) . . ?

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
N2 C1 N1 C13 -136.6(2) . . . . ?
N3 C1 N1 C13 46.3(3) . . . . ?
N2 C1 N1 Cu01 50.3(3) . . . . ?
N3 C1 N1 Cu01 -126.7(2) . . . . ?
N3 C1 N2 C2 -157.8(2) . . . . ?
N1 C1 N2 C2 25.1(3) . . . . ?
N3 C1 N2 C3 27.4(4) . . . . ?
N1 C1 N2 C3 -149.8(2) . . . . ?
N2 C1 N3 C5 -153.2(2) . . . . ?
N1 C1 N3 C5 23.9(3) . . . . ?
N2 C1 N3 C4 35.3(3) . . . . ?
N1 C1 N3 C4 -147.7(2) . . . . ?
C7 C6 N4 C14 0.1(3) . . . . ?
C7 C6 N4 Cu01 -175.59(18) . . . . ?
C16 N5 C8 C7 -12.1(3) . . . . ?
C15 N5 C8 C7 150.8(2) . . . . ?
C16 N5 C8 C9 165.4(2) . . . . ?
C15 N5 C8 C9 -31.6(3) . . . . ?
N4 C6 C7 C8 0.8(4) . . . . ?
N5 C8 C7 C6 178.2(2) . . . . ?
C9 C8 C7 C6 0.5(3) . . . . ?
N5 C8 C9 C10 -4.7(3) . . . . ?
C7 C8 C9 C10 173.0(2) . . . . ?
N5 C8 C9 C14 179.9(2) . . . . ?
C7 C8 C9 C14 -2.5(3) . . . . ?
C14 C9 C10 C11 -2.8(3) . . . . ?
C8 C9 C10 C11 -178.2(2) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C13 C12 C11 C10 1.1(3) . . . . ?
C6 N4 C14 C9 -2.4(3) . . . . ?
Cu01 N4 C14 C9 173.94(16) . . . . ?
C6 N4 C14 C13 179.9(2) . . . . ?
Cu01 N4 C14 C13 -3.8(2) . . . . ?
C10 C9 C14 N4 -172.2(2) . . . . ?
C8 C9 C14 N4 3.6(3) . . . . ?
C10 C9 C14 C13 5.4(3) . . . . ?
C8 C9 C14 C13 -178.84(19) . . . . ?
C11 C12 C13 N1 174.7(2) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C1 N1 C13 C12 17.7(3) . . . . ?
Cu01 N1 C13 C12 -168.37(18) . . . . ?
C1 N1 C13 C14 -168.7(2) . . . . ?
Cu01 N1 C13 C14 5.2(2) . . . . ?
N4 C14 C13 C12 173.1(2) . . . . ?
C9 C14 C13 C12 -4.7(3) . . . . ?
N4 C14 C13 N1 -1.0(3) . . . . ?
C9 C14 C13 N1 -178.78(19) . . . . ?
C20 N8 C17 N7 30.0(3) . . . . ?
C21 N8 C17 N7 -155.0(2) . . . . ?
C20 N8 C17 N6 -152.2(2) . . . . ?
C21 N8 C17 N6 22.8(3) . . . . ?
C18 N7 C17 N8 -155.9(2) . . . . ?
C19 N7 C17 N8 31.4(3) . . . . ?
C18 N7 C17 N6 26.2(3) . . . . ?
C19 N7 C17 N6 -146.5(2) . . . . ?
C29 N6 C17 N8 47.4(3) . . . . ?
Cu01 N6 C17 N8 -129.2(2) . . . . ?
C29 N6 C17 N7 -134.7(2) . . . . ?
Cu01 N6 C17 N7 48.6(3) . . . . ?
C30 N9 C22 C23 5.8(3) . . . . ?
Cu01 N9 C22 C23 -170.69(18) . . . . ?
N9 C22 C23 C24 3.3(4) . . . . ?
C32 N10 C24 C23 9.3(3) . . . . ?
C31 N10 C24 C23 -135.0(2) . . . . ?
C32 N10 C24 C25 -168.4(2) . . . . ?
C31 N10 C24 C25 47.3(3) . . . . ?
C22 C23 C24 N10 171.1(2) . . . . ?
C22 C23 C24 C25 -11.2(3) . . . . ?
N10 C24 C25 C26 11.8(3) . . . . ?
C23 C24 C25 C26 -166.0(2) . . . . ?
N10 C24 C25 C30 -172.1(2) . . . . ?
C23 C24 C25 C30 10.1(3) . . . . ?
C30 C25 C26 C27 2.7(3) . . . . ?
C24 C25 C26 C27 178.7(2) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C26 C27 C28 C29 -3.2(4) . . . . ?
C27 C28 C29 N6 177.6(2) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
C17 N6 C29 C28 7.9(4) . . . . ?
Cu01 N6 C29 C28 -175.07(19) . . . . ?
C17 N6 C29 C30 -176.1(2) . . . . ?
Cu01 N6 C29 C30 0.9(2) . . . . ?
C22 N9 C30 C25 -6.6(3) . . . . ?
Cu01 N9 C30 C25 170.42(17) . . . . ?
C22 N9 C30 C29 172.33(19) . . . . ?
Cu01 N9 C30 C29 -10.7(2) . . . . ?
C26 C25 C30 N9 174.9(2) . . . . ?
C24 C25 C30 N9 -1.4(3) . . . . ?
C26 C25 C30 C29 -3.9(3) . . . . ?
C24 C25 C30 C29 179.75(19) . . . . ?
C28 C29 C30 N9 -177.3(2) . . . . ?
N6 C29 C30 N9 6.4(3) . . . . ?
C28 C29 C30 C25 1.7(3) . . . . ?
N6 C29 C30 C25 -174.7(2) . . . . ?
O6 S2 C34 F6 178.8(3) . . . . ?
O5 S2 C34 F6 -59.7(3) . . . . ?
O4 S2 C34 F6 59.2(3) . . . . ?
O6 S2 C34 F4 -60.3(3) . . . . ?
O5 S2 C34 F4 61.2(3) . . . . ?
O4 S2 C34 F4 -179.9(3) . . . . ?
O6 S2 C34 F5 58.3(3) . . . . ?
O5 S2 C34 F5 179.8(2) . . . . ?
O4 S2 C34 F5 -61.4(3) . . . . ?
O3 S1 C33 F1 -63.8(2) . . . . ?
O1 S1 C33 F1 59.5(2) . . . . ?
O2 S1 C33 F1 176.4(2) . . . . ?
O3 S1 C33 F3 171.3(2) . . . . ?
O1 S1 C33 F3 -65.4(2) . . . . ?
O2 S1 C33 F3 51.5(2) . . . . ?
O3 S1 C33 F2 53.2(2) . . . . ?
O1 S1 C33 F2 176.5(2) . . . . ?
O2 S1 C33 F2 -66.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5A O4 0.98 2.55 3.173(4) 121.5 . yes
C4 H4B O1 0.98 2.36 3.290(4) 157.7 8_665 yes
C16 H16C O5 0.98 2.49 3.333(3) 144.1 8_765 yes
C19 H19A O6 0.98 2.46 3.424(4) 169.1 1_655 yes
C19 H19B F1 0.98 2.51 3.407(3) 152.0 8_765 yes
C18 H18B O2 0.98 2.58 3.438(4) 146.6 5_666 yes
C20 H20B O3 0.98 2.42 3.317(4) 152.7 1_655 yes
C21 H21C O5 0.98 2.45 3.422(3) 170.7 1_655 yes
C22 H22 O4 0.95 2.35 3.093(3) 135.1 . yes
C28 H28 N8 0.95 2.58 3.076(3) 112.6 . yes

_refine_diff_density_max         1.666
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.109







