# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 2401616'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2024-11-10 deposited with the CCDC.	2025-01-24 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 H44 Cu N8, F6 P, C H2 Cl2'
_chemical_formula_sum            'C41 H46 Cl2 Cu F6 N8 P'
_chemical_formula_weight         930.27

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'
Cu Cu 0.3201 1.2651 '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'

_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                   15.993(3)
_cell_length_b                   16.367(3)
_cell_length_c                   16.176(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.43(3)
_cell_angle_gamma                90
_cell_volume                     4232.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    34495
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      31.80

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.929
_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  0.4460
_exptl_absorpt_correction_T_max  0.8980
_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      150

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1747 frames, detector distance = 60 mm
;
_diffrn_reflns_number            90187
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         25.499
_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             7880
_reflns_number_gt                4836
_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 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 1.90, 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)+(0.1309P)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         7880
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2139
_refine_ls_wR_factor_gt          0.1943
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Cl1 Cl 0.09430(17) 0.24435(14) 0.72352(13) 0.1167(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1001(3) 0.14160(17) 0.57424(17) 0.1771(15) Uani 1 1 d . . . . .
C81 C 0.1046(6) 0.1473(5) 0.6852(5) 0.112(3) Uani 1 1 d . . . . .
H81A H 0.059690 0.112679 0.707405 0.135 Uiso 1 1 calc R U . . .
H81B H 0.158801 0.124549 0.705260 0.135 Uiso 1 1 calc R U . . .
Cu1 Cu 0.26606(3) 0.53337(4) 0.65988(3) 0.0373(2) Uani 1 1 d . . . . .
N1 N 0.2688(3) 0.6480(2) 0.6022(2) 0.0436(10) Uani 1 1 d . . . . .
N2 N 0.1376(3) 0.7009(3) 0.6196(3) 0.0504(11) Uani 1 1 d . . . . .
N3 N 0.1954(3) 0.7128(3) 0.4901(3) 0.0647(14) Uani 1 1 d . . . . .
N4 N 0.3850(2) 0.5283(3) 0.6171(2) 0.0396(9) Uani 1 1 d . . . . .
N41 N 0.2638(2) 0.5293(2) 0.7887(2) 0.0379(9) Uani 1 1 d . . . . .
N42 N 0.3928(2) 0.5731(3) 0.8357(2) 0.0474(11) Uani 1 1 d . . . . .
N43 N 0.3432(3) 0.4502(3) 0.8838(3) 0.0536(12) Uani 1 1 d . . . . .
N44 N 0.1547(2) 0.4745(2) 0.6716(2) 0.0385(9) Uani 1 1 d . . . . .
C1 C 0.2043(4) 0.6880(3) 0.5706(3) 0.0489(13) Uani 1 1 d . . . . .
C2 C 0.1501(3) 0.7040(3) 0.7089(3) 0.0548(14) Uani 1 1 d . . . . .
H2A H 0.207435 0.721661 0.722258 0.082 Uiso 1 1 calc R U . . .
H2B H 0.140845 0.649577 0.732290 0.082 Uiso 1 1 calc R U . . .
H2C H 0.110529 0.742759 0.732425 0.082 Uiso 1 1 calc R U . . .
C3 C 0.0516(4) 0.6958(4) 0.5903(4) 0.077(2) Uani 1 1 d . . . . .
H3A H 0.050087 0.683544 0.530942 0.115 Uiso 1 1 calc R U . . .
H3B H 0.023591 0.748124 0.599804 0.115 Uiso 1 1 calc R U . . .
H3C H 0.022914 0.652438 0.620138 0.115 Uiso 1 1 calc R U . . .
C4 C 0.2430(5) 0.6771(4) 0.4243(4) 0.078(2) Uani 1 1 d . . . . .
H4A H 0.207140 0.671481 0.374651 0.117 Uiso 1 1 calc R U . . .
H4B H 0.263478 0.623099 0.441543 0.117 Uiso 1 1 calc R U . . .
H4C H 0.290589 0.712456 0.412286 0.117 Uiso 1 1 calc R U . . .
C5 C 0.1551(6) 0.7874(4) 0.4652(4) 0.111(3) Uani 1 1 d . . . . .
H5A H 0.122157 0.808483 0.510806 0.166 Uiso 1 1 calc R U . . .
H5B H 0.118017 0.776978 0.417136 0.166 Uiso 1 1 calc R U . . .
H5C H 0.197436 0.827782 0.450454 0.166 Uiso 1 1 calc R U . . .
C6 C 0.3500(3) 0.6660(3) 0.5770(3) 0.0483(13) Uani 1 1 d . . . . .
C7 C 0.3761(4) 0.7422(4) 0.5488(3) 0.0648(17) Uani 1 1 d . . . . .
H7 H 0.336514 0.785095 0.541687 0.078 Uiso 1 1 calc R U . . .
C8 C 0.4603(5) 0.7561(5) 0.5309(4) 0.081(2) Uani 1 1 d . . . . .
H8 H 0.476799 0.808329 0.511536 0.097 Uiso 1 1 calc R U . . .
C9 C 0.5187(4) 0.6963(4) 0.5408(4) 0.0678(18) Uani 1 1 d . . . . .
H9 H 0.575192 0.706741 0.527254 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4959(3) 0.6195(4) 0.5707(3) 0.0516(14) Uani 1 1 d . . . . .
C11 C 0.4114(3) 0.6027(3) 0.5882(3) 0.0440(12) Uani 1 1 d . . . . .
C12 C 0.5531(3) 0.5562(4) 0.5855(3) 0.0616(17) Uani 1 1 d . . . . .
H12 H 0.610775 0.564804 0.575777 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5269(3) 0.4826(4) 0.6135(3) 0.0555(16) Uani 1 1 d . . . . .
H13 H 0.566236 0.439988 0.623226 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4412(3) 0.4691(3) 0.6283(3) 0.0414(12) Uani 1 1 d . . . . .
C15 C 0.4119(3) 0.3881(3) 0.6552(3) 0.0439(12) Uani 1 1 d . . . . .
C16 C 0.4593(3) 0.3406(4) 0.7121(3) 0.0549(14) Uani 1 1 d . . . . .
H16 H 0.509178 0.362653 0.736238 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4352(4) 0.2643(4) 0.7330(4) 0.0665(18) Uani 1 1 d . . . . .
H17 H 0.467321 0.233586 0.772180 0.080 Uiso 1 1 calc R U . . .
C18 C 0.3616(5) 0.2305(4) 0.6963(4) 0.0745(19) Uani 1 1 d . . . . .
H18 H 0.344425 0.177048 0.711047 0.089 Uiso 1 1 calc R U . . .
C19 C 0.3154(4) 0.2743(4) 0.6397(4) 0.0577(15) Uani 1 1 d . . . . .
H19 H 0.267098 0.250674 0.614066 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3391(3) 0.3535(3) 0.6198(3) 0.0457(12) Uani 1 1 d . . . . .
H20 H 0.305677 0.384450 0.581864 0.055 Uiso 1 1 calc R U . . .
C41 C 0.3314(3) 0.5164(3) 0.8359(3) 0.0406(12) Uani 1 1 d . . . . .
C42 C 0.3746(3) 0.6551(4) 0.8067(3) 0.0546(14) Uani 1 1 d . . . . .
H42A H 0.390492 0.660242 0.748841 0.082 Uiso 1 1 calc R U . . .
H42B H 0.406392 0.694619 0.840507 0.082 Uiso 1 1 calc R U . . .
H42C H 0.314654 0.666005 0.811272 0.082 Uiso 1 1 calc R U . . .
C43 C 0.4822(3) 0.5507(4) 0.8347(4) 0.0626(16) Uani 1 1 d . . . . .
H43A H 0.503963 0.560985 0.779595 0.094 Uiso 1 1 calc R U . . .
H43B H 0.488524 0.492660 0.848321 0.094 Uiso 1 1 calc R U . . .
H43C H 0.513405 0.583623 0.875620 0.094 Uiso 1 1 calc R U . . .
C44 C 0.3008(4) 0.3735(4) 0.8666(4) 0.0624(16) Uani 1 1 d . . . . .
H44A H 0.283588 0.371491 0.808073 0.094 Uiso 1 1 calc R U . . .
H44B H 0.251281 0.369300 0.900888 0.094 Uiso 1 1 calc R U . . .
H44C H 0.338740 0.327962 0.879265 0.094 Uiso 1 1 calc R U . . .
C45 C 0.3901(5) 0.4541(4) 0.9629(4) 0.085(2) Uani 1 1 d . . . . .
H45A H 0.443987 0.426278 0.957554 0.127 Uiso 1 1 calc R U . . .
H45B H 0.357935 0.427202 1.005951 0.127 Uiso 1 1 calc R U . . .
H45C H 0.399739 0.511335 0.978106 0.127 Uiso 1 1 calc R U . . .
C46 C 0.1851(3) 0.5030(3) 0.8141(3) 0.0412(11) Uani 1 1 d . . . . .
C47 C 0.1591(3) 0.5046(3) 0.8948(3) 0.0503(13) Uani 1 1 d . . . . .
H47 H 0.197172 0.520677 0.937858 0.060 Uiso 1 1 calc R U . . .
C48 C 0.0764(4) 0.4825(4) 0.9141(4) 0.0700(18) Uani 1 1 d . . . . .
H48 H 0.060309 0.482916 0.970199 0.084 Uiso 1 1 calc R U . . .
C49 C 0.0191(4) 0.4605(4) 0.8546(4) 0.0688(18) Uani 1 1 d . . . . .
H49 H -0.036443 0.446938 0.868941 0.083 Uiso 1 1 calc R U . . .
C50 C 0.0433(3) 0.4582(3) 0.7706(4) 0.0524(14) Uani 1 1 d . . . . .
C51 C 0.1261(3) 0.4790(3) 0.7507(3) 0.0405(12) Uani 1 1 d . . . . .
C52 C -0.0112(3) 0.4342(4) 0.7055(4) 0.0690(18) Uani 1 1 d . . . . .
H52 H -0.068228 0.422610 0.715611 0.083 Uiso 1 1 calc R U . . .
C53 C 0.0186(3) 0.4277(4) 0.6286(4) 0.0634(16) Uani 1 1 d . . . . .
H53 H -0.017620 0.410298 0.584588 0.076 Uiso 1 1 calc R U . . .
C54 C 0.1031(3) 0.4466(3) 0.6124(3) 0.0465(13) Uani 1 1 d . . . . .
C55 C 0.1386(3) 0.4274(3) 0.5299(3) 0.0451(12) Uani 1 1 d . . . . .
C56 C 0.1778(4) 0.4845(4) 0.4830(4) 0.0587(15) Uani 1 1 d . . . . .
H56 H 0.181857 0.539352 0.501841 0.070 Uiso 1 1 calc R U . . .
C57 C 0.2118(4) 0.4630(4) 0.4081(4) 0.0659(17) Uani 1 1 d . . . . .
H57 H 0.236766 0.503306 0.374398 0.079 Uiso 1 1 calc R U . . .
C58 C 0.2088(4) 0.3827(5) 0.3831(4) 0.0670(17) Uani 1 1 d . . . . .
H58 H 0.234233 0.367735 0.332830 0.080 Uiso 1 1 calc R U . . .
C59 C 0.1700(4) 0.3233(4) 0.4290(4) 0.0678(17) Uani 1 1 d . . . . .
H59 H 0.167780 0.268074 0.410838 0.081 Uiso 1 1 calc R U . . .
C60 C 0.1342(3) 0.3471(4) 0.5030(4) 0.0596(15) Uani 1 1 d . . . . .
H60 H 0.106385 0.307669 0.535488 0.071 Uiso 1 1 calc R U . . .
P1 P 0.27877(9) 0.94518(10) 0.67477(9) 0.0515(4) Uani 1 1 d . . . . .
F1 F 0.3036(7) 1.0326(6) 0.6778(14) 0.119(8) Uani 0.58(2) 1 d . . P A 1
F2 F 0.3220(7) 0.9276(13) 0.7616(5) 0.123(7) Uani 0.58(2) 1 d . . P A 1
F3 F 0.2400(7) 0.9567(16) 0.5875(6) 0.151(9) Uani 0.58(2) 1 d . . P A 1
F4 F 0.2582(11) 0.8489(7) 0.6670(13) 0.148(9) Uani 0.58(2) 1 d . . P A 1
F5 F 0.1940(7) 0.9571(13) 0.7209(8) 0.091(6) Uani 0.58(2) 1 d . . P A 1
F6 F 0.3687(9) 0.9274(7) 0.6296(8) 0.056(3) Uani 0.58(2) 1 d . . P A 1
F1' F 0.2589(9) 1.0251(9) 0.6180(10) 0.091(5) Uani 0.42(2) 1 d . . P A 2
F2' F 0.3234(7) 1.0125(10) 0.7376(9) 0.080(5) Uani 0.42(2) 1 d . . P A 2
F3' F 0.2296(8) 0.8945(13) 0.6123(10) 0.092(6) Uani 0.42(2) 1 d . . P A 2
F4' F 0.2962(10) 0.8793(12) 0.7342(12) 0.115(7) Uani 0.42(2) 1 d . . P A 2
F5' F 0.1945(16) 0.9698(19) 0.7187(18) 0.124(10) Uani 0.42(2) 1 d . . P A 2
F6' F 0.3563(19) 0.9330(19) 0.6350(19) 0.149(12) Uani 0.42(2) 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
Cl1 C81 1.715(9) . ?
Cl2 C81 1.797(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
Cu1 N44 2.039(4) . ?
Cu1 N4 2.042(4) . ?
Cu1 N41 2.086(4) . ?
Cu1 N1 2.097(4) . ?
N1 C1 1.315(6) . ?
N1 C6 1.402(6) . ?
N2 C1 1.361(6) . ?
N2 C3 1.446(7) . ?
N2 C2 1.455(6) . ?
N3 C1 1.367(6) . ?
N3 C5 1.435(8) . ?
N3 C4 1.447(8) . ?
N4 C14 1.330(6) . ?
N4 C11 1.375(6) . ?
N41 C41 1.325(6) . ?
N41 C46 1.401(6) . ?
N42 C41 1.353(6) . ?
N42 C42 1.449(7) . ?
N42 C43 1.476(6) . ?
N43 C41 1.343(6) . ?
N43 C44 1.450(7) . ?
N43 C45 1.469(7) . ?
N44 C54 1.329(6) . ?
N44 C51 1.372(6) . ?
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 1.396(7) . ?
C6 C11 1.436(7) . ?
C7 C8 1.403(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.360(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(8) . ?
C9 H9 0.9500 . ?
C10 C12 1.399(8) . ?
C10 C11 1.414(7) . ?
C12 C13 1.357(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.415(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.476(7) . ?
C15 C20 1.405(7) . ?
C15 C16 1.411(7) . ?
C16 C17 1.352(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.380(7) . ?
C46 C51 1.431(7) . ?
C47 C48 1.414(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.360(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.421(8) . ?
C49 H49 0.9500 . ?
C50 C52 1.406(8) . ?
C50 C51 1.413(6) . ?
C52 C53 1.347(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.417(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.497(7) . ?
C55 C56 1.366(8) . ?
C55 C60 1.386(8) . ?
C56 C57 1.384(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.376(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
P1 F6' 1.42(3) . ?
P1 F4' 1.466(12) . ?
P1 F1 1.485(8) . ?
P1 F3' 1.513(11) . ?
P1 F3 1.540(9) . ?
P1 F5 1.577(12) . ?
P1 F2 1.577(9) . ?
P1 F5' 1.59(3) . ?
P1 F4 1.615(10) . ?
P1 F1' 1.625(11) . ?
P1 F2' 1.649(11) . ?
P1 F6 1.655(15) . ?

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
Cl1 C81 Cl2 114.0(4) . . ?
Cl1 C81 H81A 108.7 . . ?
Cl2 C81 H81A 108.7 . . ?
Cl1 C81 H81B 108.7 . . ?
Cl2 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
N44 Cu1 N4 146.72(16) . . ?
N44 Cu1 N41 81.65(16) . . ?
N4 Cu1 N41 112.17(15) . . ?
N44 Cu1 N1 119.50(16) . . ?
N4 Cu1 N1 81.69(16) . . ?
N41 Cu1 N1 118.29(15) . . ?
C1 N1 C6 120.4(4) . . ?
C1 N1 Cu1 126.4(3) . . ?
C6 N1 Cu1 110.3(3) . . ?
C1 N2 C3 123.5(5) . . ?
C1 N2 C2 119.6(4) . . ?
C3 N2 C2 115.7(5) . . ?
C1 N3 C5 123.8(5) . . ?
C1 N3 C4 122.4(5) . . ?
C5 N3 C4 112.2(5) . . ?
C14 N4 C11 118.6(4) . . ?
C14 N4 Cu1 127.9(3) . . ?
C11 N4 Cu1 112.1(3) . . ?
C41 N41 C46 120.5(4) . . ?
C41 N41 Cu1 123.1(3) . . ?
C46 N41 Cu1 109.9(3) . . ?
C41 N42 C42 119.8(4) . . ?
C41 N42 C43 122.2(5) . . ?
C42 N42 C43 114.4(4) . . ?
C41 N43 C44 121.9(5) . . ?
C41 N43 C45 122.0(5) . . ?
C44 N43 C45 115.6(5) . . ?
C54 N44 C51 118.4(4) . . ?
C54 N44 Cu1 128.6(3) . . ?
C51 N44 Cu1 111.9(3) . . ?
N1 C1 N2 118.0(4) . . ?
N1 C1 N3 125.4(5) . . ?
N2 C1 N3 116.4(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 . . ?
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 . . ?
C7 C6 N1 124.7(5) . . ?
C7 C6 C11 118.4(5) . . ?
N1 C6 C11 116.6(4) . . ?
C6 C7 C8 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 121.3(6) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.2(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C12 123.3(5) . . ?
C9 C10 C11 120.2(6) . . ?
C12 C10 C11 116.5(5) . . ?
N4 C11 C10 122.9(5) . . ?
N4 C11 C6 117.8(4) . . ?
C10 C11 C6 119.2(5) . . ?
C13 C12 C10 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C10 C12 H12 119.7 . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N4 C14 C13 121.1(5) . . ?
N4 C14 C15 118.5(4) . . ?
C13 C14 C15 120.4(5) . . ?
C20 C15 C16 118.1(5) . . ?
C20 C15 C14 120.5(4) . . ?
C16 C15 C14 121.2(5) . . ?
C17 C16 C15 121.3(6) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
N41 C41 N43 124.3(5) . . ?
N41 C41 N42 118.1(4) . . ?
N43 C41 N42 117.6(5) . . ?
N42 C42 H42A 109.5 . . ?
N42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N42 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N42 C43 H43A 109.5 . . ?
N42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N43 C44 H44A 109.5 . . ?
N43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N43 C45 H45A 109.5 . . ?
N43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N41 124.4(5) . . ?
C47 C46 C51 118.3(4) . . ?
N41 C46 C51 117.1(4) . . ?
C46 C47 C48 120.6(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 122.0(5) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 119.2(5) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C52 C50 C51 117.6(5) . . ?
C52 C50 C49 123.0(5) . . ?
C51 C50 C49 119.3(5) . . ?
N44 C51 C50 122.4(5) . . ?
N44 C51 C46 117.0(4) . . ?
C50 C51 C46 120.6(4) . . ?
C53 C52 C50 119.2(5) . . ?
C53 C52 H52 120.4 . . ?
C50 C52 H52 120.4 . . ?
C52 C53 C54 120.9(5) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
N44 C54 C53 121.3(5) . . ?
N44 C54 C55 118.2(4) . . ?
C53 C54 C55 120.3(5) . . ?
C56 C55 C60 119.7(5) . . ?
C56 C55 C54 122.8(5) . . ?
C60 C55 C54 117.4(5) . . ?
C55 C56 C57 120.5(6) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 119.2(6) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C57 C58 C59 121.8(6) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C58 C59 C60 117.6(6) . . ?
C58 C59 H59 121.2 . . ?
C60 C59 H59 121.2 . . ?
C55 C60 C59 121.0(6) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
F6' P1 F4' 92.3(15) . . ?
F6' P1 F3' 93.7(13) . . ?
F4' P1 F3' 97.0(9) . . ?
F1 P1 F3 90.8(10) . . ?
F1 P1 F5 95.6(8) . . ?
F3 P1 F5 95.0(7) . . ?
F1 P1 F2 92.0(8) . . ?
F3 P1 F2 175.7(9) . . ?
F5 P1 F2 87.9(6) . . ?
F6' P1 F5' 173.4(17) . . ?
F4' P1 F5' 92.5(13) . . ?
F3' P1 F5' 90.3(12) . . ?
F1 P1 F4 175.5(5) . . ?
F3 P1 F4 88.4(9) . . ?
F5 P1 F4 88.9(8) . . ?
F2 P1 F4 88.6(9) . . ?
F6' P1 F1' 91.0(14) . . ?
F4' P1 F1' 173.5(10) . . ?
F3' P1 F1' 88.4(9) . . ?
F5' P1 F1' 83.8(12) . . ?
F6' P1 F2' 90.2(13) . . ?
F4' P1 F2' 90.8(9) . . ?
F3' P1 F2' 171.0(9) . . ?
F5' P1 F2' 85.1(12) . . ?
F1' P1 F2' 83.5(8) . . ?
F1 P1 F6 87.1(5) . . ?
F3 P1 F6 87.2(6) . . ?
F5 P1 F6 176.5(9) . . ?
F2 P1 F6 89.7(6) . . ?
F4 P1 F6 88.4(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
C6 N1 C1 N2 -147.8(5) . . . . ?
Cu1 N1 C1 N2 53.4(6) . . . . ?
C6 N1 C1 N3 37.3(8) . . . . ?
Cu1 N1 C1 N3 -121.5(5) . . . . ?
C3 N2 C1 N1 -140.9(6) . . . . ?
C2 N2 C1 N1 26.3(7) . . . . ?
C3 N2 C1 N3 34.5(8) . . . . ?
C2 N2 C1 N3 -158.4(5) . . . . ?
C5 N3 C1 N1 -144.8(7) . . . . ?
C4 N3 C1 N1 19.6(9) . . . . ?
C5 N3 C1 N2 40.2(9) . . . . ?
C4 N3 C1 N2 -155.3(6) . . . . ?
C1 N1 C6 C7 28.8(7) . . . . ?
Cu1 N1 C6 C7 -169.2(4) . . . . ?
C1 N1 C6 C11 -156.9(5) . . . . ?
Cu1 N1 C6 C11 5.1(5) . . . . ?
N1 C6 C7 C8 175.0(5) . . . . ?
C11 C6 C7 C8 0.8(8) . . . . ?
C6 C7 C8 C9 -0.3(9) . . . . ?
C7 C8 C9 C10 -1.2(9) . . . . ?
C8 C9 C10 C12 -177.4(5) . . . . ?
C8 C9 C10 C11 2.3(8) . . . . ?
C14 N4 C11 C10 -0.8(6) . . . . ?
Cu1 N4 C11 C10 167.0(3) . . . . ?
C14 N4 C11 C6 -179.6(4) . . . . ?
Cu1 N4 C11 C6 -11.8(5) . . . . ?
C9 C10 C11 N4 179.5(4) . . . . ?
C12 C10 C11 N4 -0.8(7) . . . . ?
C9 C10 C11 C6 -1.8(7) . . . . ?
C12 C10 C11 C6 178.0(4) . . . . ?
C7 C6 C11 N4 179.1(4) . . . . ?
N1 C6 C11 N4 4.4(6) . . . . ?
C7 C6 C11 C10 0.2(7) . . . . ?
N1 C6 C11 C10 -174.4(4) . . . . ?
C9 C10 C12 C13 -179.1(5) . . . . ?
C11 C10 C12 C13 1.2(7) . . . . ?
C10 C12 C13 C14 -0.1(7) . . . . ?
C11 N4 C14 C13 2.0(6) . . . . ?
Cu1 N4 C14 C13 -163.6(3) . . . . ?
C11 N4 C14 C15 -176.9(4) . . . . ?
Cu1 N4 C14 C15 17.4(6) . . . . ?
C12 C13 C14 N4 -1.6(7) . . . . ?
C12 C13 C14 C15 177.3(4) . . . . ?
N4 C14 C15 C20 43.0(6) . . . . ?
C13 C14 C15 C20 -136.0(5) . . . . ?
N4 C14 C15 C16 -142.1(4) . . . . ?
C13 C14 C15 C16 39.0(6) . . . . ?
C20 C15 C16 C17 -0.8(7) . . . . ?
C14 C15 C16 C17 -175.9(4) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C16 C17 C18 C19 0.3(9) . . . . ?
C17 C18 C19 C20 -1.9(8) . . . . ?
C18 C19 C20 C15 2.2(7) . . . . ?
C16 C15 C20 C19 -0.8(7) . . . . ?
C14 C15 C20 C19 174.3(4) . . . . ?
C46 N41 C41 N43 34.3(7) . . . . ?
Cu1 N41 C41 N43 -114.6(4) . . . . ?
C46 N41 C41 N42 -146.1(4) . . . . ?
Cu1 N41 C41 N42 64.9(5) . . . . ?
C44 N43 C41 N41 23.9(7) . . . . ?
C45 N43 C41 N41 -147.1(5) . . . . ?
C44 N43 C41 N42 -155.7(4) . . . . ?
C45 N43 C41 N42 33.3(7) . . . . ?
C42 N42 C41 N41 19.1(6) . . . . ?
C43 N42 C41 N41 -138.5(5) . . . . ?
C42 N42 C41 N43 -161.3(4) . . . . ?
C43 N42 C41 N43 41.1(6) . . . . ?
C41 N41 C46 C47 36.8(7) . . . . ?
Cu1 N41 C46 C47 -170.5(4) . . . . ?
C41 N41 C46 C51 -148.2(4) . . . . ?
Cu1 N41 C46 C51 4.4(5) . . . . ?
N41 C46 C47 C48 175.3(5) . . . . ?
C51 C46 C47 C48 0.4(8) . . . . ?
C46 C47 C48 C49 -1.3(9) . . . . ?
C47 C48 C49 C50 1.2(9) . . . . ?
C48 C49 C50 C52 178.3(6) . . . . ?
C48 C49 C50 C51 -0.3(8) . . . . ?
C54 N44 C51 C50 -2.5(7) . . . . ?
Cu1 N44 C51 C50 166.6(4) . . . . ?
C54 N44 C51 C46 175.1(4) . . . . ?
Cu1 N44 C51 C46 -15.8(5) . . . . ?
C52 C50 C51 N44 -1.7(7) . . . . ?
C49 C50 C51 N44 177.0(5) . . . . ?
C52 C50 C51 C46 -179.2(5) . . . . ?
C49 C50 C51 C46 -0.5(7) . . . . ?
C47 C46 C51 N44 -177.2(4) . . . . ?
N41 C46 C51 N44 7.6(6) . . . . ?
C47 C46 C51 C50 0.5(7) . . . . ?
N41 C46 C51 C50 -174.8(4) . . . . ?
C51 C50 C52 C53 3.6(9) . . . . ?
C49 C50 C52 C53 -175.0(6) . . . . ?
C50 C52 C53 C54 -1.4(10) . . . . ?
C51 N44 C54 C53 4.8(7) . . . . ?
Cu1 N44 C54 C53 -162.2(4) . . . . ?
C51 N44 C54 C55 -169.2(4) . . . . ?
Cu1 N44 C54 C55 23.8(7) . . . . ?
C52 C53 C54 N44 -2.9(9) . . . . ?
C52 C53 C54 C55 170.9(6) . . . . ?
N44 C54 C55 C56 -59.5(7) . . . . ?
C53 C54 C55 C56 126.5(6) . . . . ?
N44 C54 C55 C60 117.4(5) . . . . ?
C53 C54 C55 C60 -56.6(7) . . . . ?
C60 C55 C56 C57 1.3(8) . . . . ?
C54 C55 C56 C57 178.1(5) . . . . ?
C55 C56 C57 C58 -2.9(9) . . . . ?
C56 C57 C58 C59 2.6(9) . . . . ?
C57 C58 C59 C60 -0.8(9) . . . . ?
C56 C55 C60 C59 0.6(8) . . . . ?
C54 C55 C60 C59 -176.3(5) . . . . ?
C58 C59 C60 C55 -0.9(9) . . . . ?

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 F4^a 0.98 2.41 3.021(11) 119.6 . yes
C43 H43B F6^a 0.98 2.54 3.166(12) 121.8 2_646 yes
C47 H47 F3^a 0.95 2.53 3.403(10) 153.6 4_576 yes

_refine_diff_density_max         2.139
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.085


_chemical_properties_physical    Oxygen-sensitive
####################################################################### 
# 
# 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_C4
_database_code_depnum_ccdc_archive 'CCDC 2401619'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2024-11-10 deposited with the CCDC.	2025-01-24 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      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.
;


# start Validation Reply Form
_vrf_PLAT094_SH03478_a           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.55 Report
RESPONSE: One of the triflate anions is disordered.
;
_vrf_PLAT097_SH03478_a           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.45 eA-3  
RESPONSE: One of the triflate anions is disordered.
;
_vrf_PLAT971_SH03478_a           
;
PROBLEM: Check Calcd Resid. Dens.  2.00Ang From F6'             3.46 eA-3  
RESPONSE: One of the triflate anions is disordered.
;
# end Validation Reply Form


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

_cell_length_a                   11.037(2)
_cell_length_b                   12.206(2)
_cell_length_c                   16.663(3)
_cell_angle_alpha                98.57(3)
_cell_angle_beta                 104.20(3)
_cell_angle_gamma                108.83(3)
_cell_volume                     1995.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36055
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      32.54

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             966
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.738
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.940
_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  0.9356
_exptl_absorpt_correction_T_max  0.9425
_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           1.00
_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      
; 1165 frames, detector distance = 60 mm
;

_diffrn_reflns_number            39575
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9590
_reflns_number_gt                7811
_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 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;

_computing_structure_solution    'SHELXT 2014/5 (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 2.1, Darmstadt 2022
;

_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)+(0.0866P)²+0.7866P] 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         9590
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.29431(3) 0.56983(2) 0.77491(2) 0.01003(9) Uani 1 1 d . . . . .
N1 N 0.22976(19) 0.39715(17) 0.72526(13) 0.0111(4) Uani 1 1 d . . . . .
N2 N 0.0391(2) 0.21559(18) 0.67792(14) 0.0161(4) Uani 1 1 d . . . . .
N3 N 0.0511(2) 0.36395(18) 0.60514(13) 0.0142(4) Uani 1 1 d . . . . .
N4 N 0.43914(19) 0.54143(17) 0.85892(12) 0.0100(4) Uani 1 1 d . . . . .
N5 N 0.5380(2) 0.72197(18) 0.96432(13) 0.0152(4) Uani 1 1 d . . . . .
N6 N 0.3804(2) 0.72437(17) 0.75193(13) 0.0116(4) Uani 1 1 d . . . . .
N7 N 0.5926(2) 0.72765(18) 0.75746(13) 0.0146(4) Uani 1 1 d . . . . .
N8 N 0.5699(2) 0.90684(18) 0.80204(14) 0.0153(4) Uani 1 1 d . . . . .
N9 N 0.1307(2) 0.61113(17) 0.75073(12) 0.0106(4) Uani 1 1 d . . . . .
N10 N -0.0119(2) 0.45951(18) 0.79233(13) 0.0148(4) Uani 1 1 d . . . . .
C1 C 0.0062(2) 0.5484(2) 0.75104(15) 0.0132(4) Uani 1 1 d . . . . .
C2 C -0.1068(2) 0.5743(2) 0.70680(17) 0.0176(5) Uani 1 1 d . . . . .
H2 H -0.195497 0.526283 0.703958 0.021 Uiso 1 1 calc R U . . .
C3 C -0.0874(3) 0.6667(2) 0.66930(16) 0.0180(5) Uani 1 1 d . . . . .
H3 H -0.162544 0.683735 0.640938 0.022 Uiso 1 1 calc R U . . .
C4 C 0.0449(3) 0.7389(2) 0.67191(16) 0.0148(5) Uani 1 1 d . . . . .
C5 C 0.1510(2) 0.7066(2) 0.71297(15) 0.0121(4) Uani 1 1 d . . . . .
C6 C 0.0709(3) 0.8345(2) 0.63246(16) 0.0189(5) Uani 1 1 d . . . . .
H6 H -0.000258 0.857772 0.606107 0.023 Uiso 1 1 calc R U . . .
C7 C 0.1996(3) 0.8939(2) 0.63228(16) 0.0191(5) Uani 1 1 d . . . . .
H7 H 0.217300 0.958217 0.605470 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3057(3) 0.8601(2) 0.67162(16) 0.0163(5) Uani 1 1 d . . . . .
H8 H 0.393664 0.900328 0.669186 0.020 Uiso 1 1 calc R U . . .
C9 C 0.2841(2) 0.7695(2) 0.71372(15) 0.0125(4) Uani 1 1 d . . . . .
C10 C 0.5131(2) 0.7871(2) 0.76980(15) 0.0130(4) Uani 1 1 d . . . . .
C11 C 0.5126(3) 0.9711(2) 0.85281(17) 0.0184(5) Uani 1 1 d . . . . .
H11A H 0.585265 1.032564 0.900601 0.028 Uiso 1 1 calc R U . . .
H11B H 0.451531 0.915015 0.875043 0.028 Uiso 1 1 calc R U . . .
H11C H 0.462510 1.008887 0.817003 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6776(3) 0.9836(2) 0.77544(19) 0.0240(6) Uani 1 1 d . . . . .
H12A H 0.648285 1.042536 0.751074 0.036 Uiso 1 1 calc R U . . .
H12B H 0.697827 0.934519 0.732371 0.036 Uiso 1 1 calc R U . . .
H12C H 0.758621 1.024964 0.825095 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5439(3) 0.6152(2) 0.69291(17) 0.0179(5) Uani 1 1 d . . . . .
H13A H 0.602404 0.621396 0.656699 0.027 Uiso 1 1 calc R U . . .
H13B H 0.451610 0.598392 0.657603 0.027 Uiso 1 1 calc R U . . .
H13C H 0.544860 0.550395 0.721073 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7347(3) 0.7708(2) 0.80711(17) 0.0202(5) Uani 1 1 d . . . . .
H14A H 0.756160 0.704641 0.825232 0.030 Uiso 1 1 calc R U . . .
H14B H 0.753559 0.833818 0.857585 0.030 Uiso 1 1 calc R U . . .
H14C H 0.790041 0.802987 0.771920 0.030 Uiso 1 1 calc R U . . .
C15 C -0.1487(3) 0.3856(3) 0.78764(18) 0.0225(5) Uani 1 1 d . . . . .
H15A H -0.146975 0.316045 0.809959 0.034 Uiso 1 1 calc R U . . .
H15B H -0.206783 0.358619 0.728015 0.034 Uiso 1 1 calc R U . . .
H15C H -0.183921 0.432638 0.821808 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0914(3) 0.4756(2) 0.87266(16) 0.0170(5) Uani 1 1 d . . . . .
H16A H 0.050294 0.426312 0.907421 0.026 Uiso 1 1 calc R U . . .
H16B H 0.130327 0.559851 0.904129 0.026 Uiso 1 1 calc R U . . .
H16C H 0.162563 0.451426 0.860002 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5439(2) 0.6179(2) 0.92646(15) 0.0120(4) Uani 1 1 d . . . . .
C18 C 0.6604(2) 0.5903(2) 0.95805(16) 0.0150(5) Uani 1 1 d . . . . .
H18 H 0.736138 0.647232 1.002798 0.018 Uiso 1 1 calc R U . . .
C19 C 0.6632(2) 0.4831(2) 0.92439(15) 0.0135(4) Uani 1 1 d . . . . .
H19 H 0.741162 0.465631 0.945659 0.016 Uiso 1 1 calc R U . . .
C20 C 0.5506(2) 0.3968(2) 0.85764(15) 0.0119(4) Uani 1 1 d . . . . .
C21 C 0.4411(2) 0.4305(2) 0.82655(15) 0.0108(4) Uani 1 1 d . . . . .
C22 C 0.5485(2) 0.2844(2) 0.81999(16) 0.0137(5) Uani 1 1 d . . . . .
H22 H 0.621457 0.260667 0.841765 0.016 Uiso 1 1 calc R U . . .
C23 C 0.4396(3) 0.2098(2) 0.75141(16) 0.0156(5) Uani 1 1 d . . . . .
H23 H 0.438626 0.134796 0.725016 0.019 Uiso 1 1 calc R U . . .
C24 C 0.3300(2) 0.2426(2) 0.71982(15) 0.0141(5) Uani 1 1 d . . . . .
H24 H 0.255803 0.189228 0.672498 0.017 Uiso 1 1 calc R U . . .
C25 C 0.3279(2) 0.3511(2) 0.75626(15) 0.0106(4) Uani 1 1 d . . . . .
C26 C 0.1080(2) 0.3250(2) 0.67039(15) 0.0123(4) Uani 1 1 d . . . . .
C27 C 0.1327(3) 0.4472(2) 0.56763(16) 0.0186(5) Uani 1 1 d . . . . .
H27A H 0.093178 0.422602 0.505269 0.028 Uiso 1 1 calc R U . . .
H27B H 0.224397 0.447522 0.583511 0.028 Uiso 1 1 calc R U . . .
H27C H 0.135528 0.527601 0.588807 0.028 Uiso 1 1 calc R U . . .
C28 C -0.0943(3) 0.3307(2) 0.57062(17) 0.0201(5) Uani 1 1 d . . . . .
H28A H -0.114715 0.402948 0.569603 0.030 Uiso 1 1 calc R U . . .
H28B H -0.138835 0.286791 0.606684 0.030 Uiso 1 1 calc R U . . .
H28C H -0.127033 0.279900 0.512387 0.030 Uiso 1 1 calc R U . . .
C29 C -0.0448(3) 0.1160(2) 0.60349(19) 0.0254(6) Uani 1 1 d . . . . .
H29A H -0.017772 0.047594 0.608233 0.038 Uiso 1 1 calc R U . . .
H29B H -0.033298 0.140024 0.551447 0.038 Uiso 1 1 calc R U . . .
H29C H -0.139592 0.093426 0.600874 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0579(3) 0.1832(2) 0.75963(18) 0.0222(5) Uani 1 1 d . . . . .
H30A H -0.029548 0.151604 0.769315 0.033 Uiso 1 1 calc R U . . .
H30B H 0.118084 0.254095 0.805701 0.033 Uiso 1 1 calc R U . . .
H30C H 0.097688 0.122134 0.758753 0.033 Uiso 1 1 calc R U . . .
C31 C 0.6521(3) 0.8050(2) 1.03822(17) 0.0195(5) Uani 1 1 d . . . . .
H31A H 0.641404 0.881750 1.050579 0.029 Uiso 1 1 calc R U . . .
H31B H 0.736564 0.817071 1.025089 0.029 Uiso 1 1 calc R U . . .
H31C H 0.654054 0.771230 1.088122 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4083(3) 0.7310(2) 0.96016(16) 0.0172(5) Uani 1 1 d . . . . .
H32A H 0.421707 0.801076 1.003721 0.026 Uiso 1 1 calc R U . . .
H32B H 0.349307 0.658809 0.970527 0.026 Uiso 1 1 calc R U . . .
H32C H 0.366527 0.739253 0.903435 0.026 Uiso 1 1 calc R U . . .
S1 S 1.04750(6) 0.75380(5) 0.99600(4) 0.01721(14) Uani 1 1 d . . . . .
F1 F 1.01641(18) 0.91192(16) 0.90914(13) 0.0366(4) Uani 1 1 d . . . . .
F2 F 1.19194(18) 0.97984(14) 1.01903(12) 0.0315(4) Uani 1 1 d . . . . .
F3 F 1.1872(2) 0.86634(18) 0.90608(13) 0.0382(5) Uani 1 1 d . . . . .
O1 O 0.9788(2) 0.79216(18) 1.05077(13) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.9615(2) 0.66118(17) 0.91995(13) 0.0247(4) Uani 1 1 d . . . . .
O3 O 1.1687(2) 0.73844(18) 1.03976(14) 0.0262(4) Uani 1 1 d . . . . .
C33 C 1.1121(3) 0.8837(2) 0.95515(17) 0.0196(5) Uani 1 1 d . . . . .
S2 S 0.3263(5) 0.2008(5) 0.4876(3) 0.0122(10) Uani 0.531(3) 1 d . . P A 1
O4 O 0.2338(6) 0.2304(5) 0.5233(3) 0.0537(10) Uani 0.531(3) 1 d . . P A 1
O5 O 0.278(4) 0.182(5) 0.395(4) 0.026(4) Uani 0.531(3) 1 d . . P A 1
O6 O 0.3539(5) 0.0987(4) 0.5156(3) 0.0410(9) Uani 0.531(3) 1 d . . P A 1
F4 F 0.5708(10) 0.3154(10) 0.4905(6) 0.065(3) Uani 0.531(3) 1 d . . P A 1
F5 F 0.5359(5) 0.3403(4) 0.6130(2) 0.0481(12) Uani 0.531(3) 1 d . . P A 1
F6 F 0.4644(7) 0.4205(4) 0.5119(3) 0.0786(19) Uani 0.531(3) 1 d . . P A 1
C36 C 0.4803(7) 0.3228(6) 0.5285(4) 0.0378(15) Uani 0.531(3) 1 d . . P A 1
S2' S 0.3270(8) 0.1958(8) 0.4841(5) 0.034(2) Uani 0.469(3) 1 d . . P A 2
O4' O 0.3399(7) 0.3199(6) 0.5282(4) 0.0537(10) Uani 0.469(3) 1 d . . P A 2
O5' O 0.297(5) 0.177(6) 0.395(4) 0.026(4) Uani 0.469(3) 1 d . . P A 2
O6' O 0.2709(6) 0.1110(4) 0.5253(3) 0.0410(9) Uani 0.469(3) 1 d . . P A 2
F4' F 0.5740(14) 0.290(2) 0.4843(12) 0.141(8) Uani 0.469(3) 1 d . . P A 2
F5' F 0.5133(13) 0.1214(14) 0.4723(6) 0.171(6) Uani 0.469(3) 1 d . . P A 2
F6' F 0.5627(6) 0.2362(11) 0.5925(4) 0.121(4) Uani 0.469(3) 1 d . . P A 2
C36' C 0.5060(10) 0.2234(15) 0.5122(7) 0.085(5) Uani 0.469(3) 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 N6 1.961(2) . ?
Cu1 N1 1.964(2) . ?
Cu1 N9 1.9922(19) . ?
Cu1 N4 2.010(2) . ?
N1 C26 1.345(3) . ?
N1 C25 1.401(3) . ?
N2 C26 1.349(3) . ?
N2 C30 1.459(3) . ?
N2 C29 1.461(3) . ?
N3 C26 1.347(3) . ?
N3 C27 1.452(3) . ?
N3 C28 1.459(3) . ?
N4 C17 1.352(3) . ?
N4 C21 1.390(3) . ?
N5 C17 1.360(3) . ?
N5 C32 1.457(3) . ?
N5 C31 1.474(3) . ?
N6 C10 1.347(3) . ?
N6 C9 1.411(3) . ?
N7 C10 1.340(3) . ?
N7 C14 1.457(3) . ?
N7 C13 1.459(3) . ?
N8 C10 1.351(3) . ?
N8 C11 1.454(3) . ?
N8 C12 1.466(3) . ?
N9 C1 1.342(3) . ?
N9 C5 1.386(3) . ?
N10 C1 1.357(3) . ?
N10 C15 1.464(3) . ?
N10 C16 1.469(3) . ?
C1 C2 1.440(3) . ?
C2 C3 1.352(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(3) . ?
C4 C6 1.408(3) . ?
C5 C9 1.417(3) . ?
C6 C7 1.371(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.429(3) . ?
C18 C19 1.358(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.421(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(3) . ?
C20 C22 1.412(3) . ?
C21 C25 1.426(3) . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
S1 O1 1.438(2) . ?
S1 O2 1.440(2) . ?
S1 O3 1.442(2) . ?
S1 C33 1.821(3) . ?
F1 C33 1.319(3) . ?
F2 C33 1.337(3) . ?
F3 C33 1.339(3) . ?
S2 O4 1.415(8) . ?
S2 O5 1.46(6) . ?
S2 O6 1.488(6) . ?
S2 C36 1.751(9) . ?
F4 C36 1.327(14) . ?
F5 C36 1.344(7) . ?
F6 C36 1.319(8) . ?
S2' O6' 1.389(9) . ?
S2' O5' 1.41(7) . ?
S2' O4' 1.527(11) . ?
S2' C36' 1.818(12) . ?
F4' C36' 1.16(2) . ?
F5' C36' 1.357(19) . ?
F6' C36' 1.293(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cu1 N1 141.60(8) . . ?
N6 Cu1 N9 84.12(8) . . ?
N1 Cu1 N9 105.67(9) . . ?
N6 Cu1 N4 106.62(9) . . ?
N1 Cu1 N4 84.07(9) . . ?
N9 Cu1 N4 149.10(8) . . ?
C26 N1 C25 120.79(19) . . ?
C26 N1 Cu1 127.94(16) . . ?
C25 N1 Cu1 111.24(15) . . ?
C26 N2 C30 122.6(2) . . ?
C26 N2 C29 122.1(2) . . ?
C30 N2 C29 114.7(2) . . ?
C26 N3 C27 121.3(2) . . ?
C26 N3 C28 122.7(2) . . ?
C27 N3 C28 115.9(2) . . ?
C17 N4 C21 118.5(2) . . ?
C17 N4 Cu1 130.75(16) . . ?
C21 N4 Cu1 108.99(15) . . ?
C17 N5 C32 120.4(2) . . ?
C17 N5 C31 119.4(2) . . ?
C32 N5 C31 115.0(2) . . ?
C10 N6 C9 120.6(2) . . ?
C10 N6 Cu1 127.95(16) . . ?
C9 N6 Cu1 111.42(15) . . ?
C10 N7 C14 122.5(2) . . ?
C10 N7 C13 122.6(2) . . ?
C14 N7 C13 114.9(2) . . ?
C10 N8 C11 122.3(2) . . ?
C10 N8 C12 122.3(2) . . ?
C11 N8 C12 114.5(2) . . ?
C1 N9 C5 119.5(2) . . ?
C1 N9 Cu1 129.24(16) . . ?
C5 N9 Cu1 109.90(15) . . ?
C1 N10 C15 119.2(2) . . ?
C1 N10 C16 118.8(2) . . ?
C15 N10 C16 114.0(2) . . ?
N9 C1 N10 119.2(2) . . ?
N9 C1 C2 120.1(2) . . ?
N10 C1 C2 120.6(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C6 120.2(2) . . ?
C5 C4 C3 116.6(2) . . ?
C6 C4 C3 123.1(2) . . ?
N9 C5 C4 122.6(2) . . ?
N9 C5 C9 117.4(2) . . ?
C4 C5 C9 119.9(2) . . ?
C7 C6 C4 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C4 C6 H6 120.2 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 N6 126.3(2) . . ?
C8 C9 C5 118.6(2) . . ?
N6 C9 C5 114.8(2) . . ?
N7 C10 N6 118.5(2) . . ?
N7 C10 N8 118.7(2) . . ?
N6 C10 N8 122.8(2) . . ?
N8 C11 H11A 109.5 . . ?
N8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N8 C12 H12A 109.5 . . ?
N8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 H13A 109.5 . . ?
N7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N10 C15 H15A 109.5 . . ?
N10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 H16A 109.5 . . ?
N10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 N5 119.4(2) . . ?
N4 C17 C18 120.6(2) . . ?
N5 C17 C18 120.0(2) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C22 120.3(2) . . ?
C21 C20 C19 116.8(2) . . ?
C22 C20 C19 122.9(2) . . ?
N4 C21 C20 123.0(2) . . ?
N4 C21 C25 117.1(2) . . ?
C20 C21 C25 119.8(2) . . ?
C23 C22 C20 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C20 C22 H22 120.4 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 N1 125.8(2) . . ?
C24 C25 C21 118.5(2) . . ?
N1 C25 C21 115.36(19) . . ?
N1 C26 N3 118.7(2) . . ?
N1 C26 N2 123.2(2) . . ?
N3 C26 N2 118.1(2) . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 S1 O2 115.16(13) . . ?
O1 S1 O3 114.90(13) . . ?
O2 S1 O3 114.99(12) . . ?
O1 S1 C33 103.12(12) . . ?
O2 S1 C33 103.51(13) . . ?
O3 S1 C33 102.68(13) . . ?
F1 C33 F2 107.1(2) . . ?
F1 C33 F3 107.3(2) . . ?
F2 C33 F3 106.4(2) . . ?
F1 C33 S1 113.31(19) . . ?
F2 C33 S1 111.00(19) . . ?
F3 C33 S1 111.41(18) . . ?
O4 S2 O5 109.1(15) . . ?
O4 S2 O6 111.5(5) . . ?
O5 S2 O6 114(2) . . ?
O4 S2 C36 107.5(5) . . ?
O5 S2 C36 109(2) . . ?
O6 S2 C36 105.7(4) . . ?
F6 C36 F4 101.5(7) . . ?
F6 C36 F5 109.9(6) . . ?
F4 C36 F5 108.3(7) . . ?
F6 C36 S2 110.4(6) . . ?
F4 C36 S2 114.1(6) . . ?
F5 C36 S2 112.1(5) . . ?
O6' S2' O5' 125(3) . . ?
O6' S2' O4' 110.9(7) . . ?
O5' S2' O4' 113(3) . . ?
O6' S2' C36' 107.2(6) . . ?
O5' S2' C36' 98.8(19) . . ?
O4' S2' C36' 97.5(7) . . ?
F4' C36' F6' 111.8(14) . . ?
F4' C36' F5' 99.0(14) . . ?
F6' C36' F5' 104.8(10) . . ?
F4' C36' S2' 119.8(11) . . ?
F6' C36' S2' 113.8(7) . . ?
F5' C36' S2' 105.2(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
C5 N9 C1 N10 -176.2(2) . . . . ?
Cu1 N9 C1 N10 18.6(3) . . . . ?
C5 N9 C1 C2 4.7(3) . . . . ?
Cu1 N9 C1 C2 -160.47(17) . . . . ?
C15 N10 C1 N9 -175.7(2) . . . . ?
C16 N10 C1 N9 37.0(3) . . . . ?
C15 N10 C1 C2 3.3(3) . . . . ?
C16 N10 C1 C2 -144.0(2) . . . . ?
N9 C1 C2 C3 -4.2(4) . . . . ?
N10 C1 C2 C3 176.8(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C2 C3 C4 C6 178.6(2) . . . . ?
C1 N9 C5 C4 -2.1(3) . . . . ?
Cu1 N9 C5 C4 165.71(18) . . . . ?
C1 N9 C5 C9 -179.6(2) . . . . ?
Cu1 N9 C5 C9 -11.7(2) . . . . ?
C6 C4 C5 N9 -178.1(2) . . . . ?
C3 C4 C5 N9 -1.1(3) . . . . ?
C6 C4 C5 C9 -0.8(3) . . . . ?
C3 C4 C5 C9 176.3(2) . . . . ?
C5 C4 C6 C7 1.7(4) . . . . ?
C3 C4 C6 C7 -175.1(2) . . . . ?
C4 C6 C7 C8 -0.3(4) . . . . ?
C6 C7 C8 C9 -2.2(4) . . . . ?
C7 C8 C9 N6 176.9(2) . . . . ?
C7 C8 C9 C5 3.2(3) . . . . ?
C10 N6 C9 C8 17.4(4) . . . . ?
Cu1 N6 C9 C8 -164.0(2) . . . . ?
C10 N6 C9 C5 -168.7(2) . . . . ?
Cu1 N6 C9 C5 10.0(2) . . . . ?
N9 C5 C9 C8 175.8(2) . . . . ?
C4 C5 C9 C8 -1.7(3) . . . . ?
N9 C5 C9 N6 1.4(3) . . . . ?
C4 C5 C9 N6 -176.1(2) . . . . ?
C14 N7 C10 N6 -151.5(2) . . . . ?
C13 N7 C10 N6 29.0(3) . . . . ?
C14 N7 C10 N8 26.5(3) . . . . ?
C13 N7 C10 N8 -153.0(2) . . . . ?
C9 N6 C10 N7 -141.4(2) . . . . ?
Cu1 N6 C10 N7 40.2(3) . . . . ?
C9 N6 C10 N8 40.7(3) . . . . ?
Cu1 N6 C10 N8 -137.7(2) . . . . ?
C11 N8 C10 N7 -151.3(2) . . . . ?
C12 N8 C10 N7 40.5(3) . . . . ?
C11 N8 C10 N6 26.6(4) . . . . ?
C12 N8 C10 N6 -141.6(3) . . . . ?
C21 N4 C17 N5 -173.6(2) . . . . ?
Cu1 N4 C17 N5 23.1(3) . . . . ?
C21 N4 C17 C18 6.5(3) . . . . ?
Cu1 N4 C17 C18 -156.78(18) . . . . ?
C32 N5 C17 N4 26.4(3) . . . . ?
C31 N5 C17 N4 179.7(2) . . . . ?
C32 N5 C17 C18 -153.7(2) . . . . ?
C31 N5 C17 C18 -0.4(3) . . . . ?
N4 C17 C18 C19 -4.6(4) . . . . ?
N5 C17 C18 C19 175.5(2) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 2.8(3) . . . . ?
C18 C19 C20 C22 179.6(2) . . . . ?
C17 N4 C21 C20 -3.8(3) . . . . ?
Cu1 N4 C21 C20 162.87(18) . . . . ?
C17 N4 C21 C25 178.9(2) . . . . ?
Cu1 N4 C21 C25 -14.5(2) . . . . ?
C22 C20 C21 N4 -177.7(2) . . . . ?
C19 C20 C21 N4 -0.9(3) . . . . ?
C22 C20 C21 C25 -0.5(3) . . . . ?
C19 C20 C21 C25 176.4(2) . . . . ?
C21 C20 C22 C23 1.5(3) . . . . ?
C19 C20 C22 C23 -175.1(2) . . . . ?
C20 C22 C23 C24 -1.4(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 N1 173.9(2) . . . . ?
C23 C24 C25 C21 0.8(4) . . . . ?
C26 N1 C25 C24 19.1(4) . . . . ?
Cu1 N1 C25 C24 -162.6(2) . . . . ?
C26 N1 C25 C21 -167.6(2) . . . . ?
Cu1 N1 C25 C21 10.7(2) . . . . ?
N4 C21 C25 C24 176.7(2) . . . . ?
C20 C21 C25 C24 -0.7(3) . . . . ?
N4 C21 C25 N1 2.9(3) . . . . ?
C20 C21 C25 N1 -174.5(2) . . . . ?
C25 N1 C26 N3 -139.8(2) . . . . ?
Cu1 N1 C26 N3 42.3(3) . . . . ?
C25 N1 C26 N2 40.9(3) . . . . ?
Cu1 N1 C26 N2 -137.0(2) . . . . ?
C27 N3 C26 N1 29.6(3) . . . . ?
C28 N3 C26 N1 -147.2(2) . . . . ?
C27 N3 C26 N2 -151.0(2) . . . . ?
C28 N3 C26 N2 32.1(3) . . . . ?
C30 N2 C26 N1 25.8(4) . . . . ?
C29 N2 C26 N1 -145.0(2) . . . . ?
C30 N2 C26 N3 -153.5(2) . . . . ?
C29 N2 C26 N3 35.7(3) . . . . ?
O1 S1 C33 F1 -62.7(2) . . . . ?
O2 S1 C33 F1 57.6(2) . . . . ?
O3 S1 C33 F1 177.6(2) . . . . ?
O1 S1 C33 F2 57.8(2) . . . . ?
O2 S1 C33 F2 178.16(18) . . . . ?
O3 S1 C33 F2 -61.9(2) . . . . ?
O1 S1 C33 F3 176.21(19) . . . . ?
O2 S1 C33 F3 -63.5(2) . . . . ?
O3 S1 C33 F3 56.5(2) . . . . ?
O4 S2 C36 F6 -56.5(6) . . . . ?
O5 S2 C36 F6 61.5(19) . . . . ?
O6 S2 C36 F6 -175.7(5) . . . . ?
O4 S2 C36 F4 -170.0(7) . . . . ?
O5 S2 C36 F4 -52(2) . . . . ?
O6 S2 C36 F4 70.8(8) . . . . ?
O4 S2 C36 F5 66.4(6) . . . . ?
O5 S2 C36 F5 -175.5(19) . . . . ?
O6 S2 C36 F5 -52.8(7) . . . . ?
O6' S2' C36' F4' 179.1(17) . . . . ?
O5' S2' C36' F4' 48(3) . . . . ?
O4' S2' C36' F4' -66.2(19) . . . . ?
O6' S2' C36' F6' -44.9(15) . . . . ?
O5' S2' C36' F6' -176(3) . . . . ?
O4' S2' C36' F6' 69.7(13) . . . . ?
O6' S2' C36' F5' 69.1(9) . . . . ?
O5' S2' C36' F5' -62(3) . . . . ?
O4' S2' C36' F5' -176.2(7) . . . . ?

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
C8 H8 N8 0.95 2.54 3.000(4) 110.3 . yes
C12 H12B O5^a 0.98 2.49 3.46(5) 170.4 2_666 yes
C12 H12B O5'^b 0.98 2.37 3.33(6) 166.0 2_666 yes
C12 H12C F2 0.98 2.53 3.273(4) 132.2 2_777 yes
C16 H16C N1 0.98 2.59 3.371(3) 136.4 . yes
C18 H18 O1 0.95 2.53 3.380(4) 148.6 . yes
C24 H24 N2 0.95 2.54 3.010(3) 111.0 . yes
C24 H24 O4^a 0.95 2.58 3.149(6) 119.0 . yes
C24 H24 O6'^b 0.95 2.56 3.201(6) 124.9 . yes
C27 H27B O4'^b 0.98 2.52 3.287(6) 135.4 . yes
C32 H32C N6 0.98 2.55 3.394(3) 144.3 . yes

_refine_diff_density_max         3.455
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.094












####################################################################### 
# 
# 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_C2
_database_code_depnum_ccdc_archive 'CCDC 2401617'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2024-11-10 deposited with the CCDC.	2025-01-24 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 H44 Cu N8, 2(C F3 O3 S) [+ 0.5 H20] '
_chemical_formula_sum            'C42 H44 Cu F6 N8 O6 S2 [+ 0.5 H2O]'
_chemical_formula_weight         998.51

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      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                   12.985(3)
_cell_length_b                   22.954(5)
_cell_length_c                   14.661(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4370.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36153
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      32.54

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             2060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.967
_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  0.3212
_exptl_absorpt_correction_T_max  0.8840
_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      
; 892 frames, detector distance = 65 mm
;
_diffrn_reflns_number            46030
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         26.997
_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             4774
_reflns_number_gt                3740
_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 1.31.170.0 (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 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 1.90, Darmstadt 2020
;
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+3.4784P] 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         4774
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.45445(2) 0.750000 0.01705(12) Uani 1 2 d S T P . .
N1 N 0.36987(16) 0.41108(8) 0.76942(13) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.29513(16) 0.32613(8) 0.83195(13) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.37716(16) 0.32355(8) 0.69154(13) 0.0193(4) Uani 1 1 d . . . . .
N004 N 0.43108(16) 0.51322(8) 0.83023(12) 0.0190(4) Uani 1 1 d . . . . .
F31 F -0.02943(16) 0.37962(8) 0.52757(13) 0.0535(5) Uani 1 1 d . . . . .
F32 F 0.02467(14) 0.35354(8) 0.65985(11) 0.0412(4) Uani 1 1 d . . . . .
F33 F 0.12867(16) 0.39363(8) 0.56533(14) 0.0565(6) Uani 1 1 d . . . . .
O35 O 0.17457(19) 0.27099(11) 0.57843(16) 0.0555(7) Uani 1 1 d . . . . .
O36 O 0.10259(16) 0.29816(9) 0.43129(13) 0.0385(5) Uani 1 1 d . . . . .
O37 O -0.00418(17) 0.25065(9) 0.54433(16) 0.0431(5) Uani 1 1 d . . . . .
C30 C 0.0511(2) 0.35651(12) 0.57195(18) 0.0309(6) Uani 1 1 d . . . . .
C1 C 0.34650(18) 0.35343(9) 0.76470(15) 0.0186(5) Uani 1 1 d . . . . .
C2 C 0.2945(2) 0.34834(11) 0.92536(17) 0.0281(6) Uani 1 1 d . . . . .
H2A H 0.353681 0.374176 0.934399 0.042 Uiso 1 1 calc R U . . .
H2B H 0.298639 0.315654 0.968206 0.042 Uiso 1 1 calc R U . . .
H2C H 0.230664 0.370076 0.936111 0.042 Uiso 1 1 calc R U . . .
C3 C 0.2198(2) 0.27971(11) 0.81437(19) 0.0282(6) Uani 1 1 d . . . . .
H3A H 0.207401 0.276684 0.748601 0.042 Uiso 1 1 calc R U . . .
H3B H 0.155051 0.288889 0.845553 0.042 Uiso 1 1 calc R U . . .
H3C H 0.246702 0.242583 0.837215 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3936(2) 0.35233(11) 0.60394(16) 0.0250(5) Uani 1 1 d . . . . .
H4A H 0.367292 0.327542 0.554765 0.037 Uiso 1 1 calc R U . . .
H4B H 0.467455 0.359050 0.594907 0.037 Uiso 1 1 calc R U . . .
H4C H 0.357180 0.389711 0.603345 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3918(2) 0.26031(10) 0.68936(17) 0.0235(5) Uani 1 1 d . . . . .
H5A H 0.334634 0.242182 0.656210 0.035 Uiso 1 1 calc R U . . .
H5B H 0.393764 0.245217 0.751862 0.035 Uiso 1 1 calc R U . . .
H5C H 0.456814 0.251202 0.658542 0.035 Uiso 1 1 calc R U . . .
C6 C 0.29237(19) 0.44969(9) 0.79981(15) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.1874(2) 0.44051(11) 0.79818(17) 0.0251(5) Uani 1 1 d . . . . .
H7 H 0.161201 0.404200 0.777462 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1183(2) 0.48436(12) 0.82688(18) 0.0299(6) Uani 1 1 d . . . . .
H8 H 0.046425 0.476633 0.825762 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1518(2) 0.53749(11) 0.85615(18) 0.0286(6) Uani 1 1 d . . . . .
H9 H 0.103704 0.566250 0.875026 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2577(2) 0.54937(10) 0.85819(16) 0.0248(5) Uani 1 1 d . . . . .
C11 C 0.3274(2) 0.50514(10) 0.83025(15) 0.0204(5) Uani 1 1 d . . . . .
C12 C 0.3020(2) 0.60262(10) 0.88637(17) 0.0266(6) Uani 1 1 d . . . . .
H12 H 0.258661 0.634017 0.903916 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4066(2) 0.60952(10) 0.88868(16) 0.0246(5) Uani 1 1 d . . . . .
H13 H 0.435592 0.645415 0.908164 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4713(2) 0.56312(10) 0.86203(15) 0.0215(5) Uani 1 1 d . . . . .
C15 C 0.5839(2) 0.56635(10) 0.87064(15) 0.0225(5) Uani 1 1 d . . . . .
C16 C 0.6389(2) 0.61619(11) 0.84542(18) 0.0293(6) Uani 1 1 d . . . . .
H16 H 0.603537 0.649777 0.824180 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7455(3) 0.61630(12) 0.8516(2) 0.0377(7) Uani 1 1 d . . . . .
H17 H 0.783090 0.649702 0.832671 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7977(2) 0.56841(14) 0.88490(19) 0.0380(7) Uani 1 1 d . . . . .
H18 H 0.870743 0.568779 0.888164 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7435(2) 0.51992(12) 0.91351(19) 0.0340(6) Uani 1 1 d . . . . .
H19 H 0.779122 0.487425 0.938240 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6376(2) 0.51870(11) 0.90616(16) 0.0266(6) Uani 1 1 d . . . . .
H20 H 0.600858 0.485107 0.925440 0.032 Uiso 1 1 calc R U . . .
S34 S 0.08460(5) 0.28575(3) 0.52629(4) 0.02843(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
Cu1 N1 1.982(2) 3_656 ?
Cu1 N1 1.982(2) . ?
Cu1 N004 2.0010(19) 3_656 ?
Cu1 N004 2.0010(19) . ?
N1 C1 1.359(3) . ?
N1 C6 1.413(3) . ?
N2 C1 1.345(3) . ?
N2 C2 1.461(3) . ?
N2 C3 1.469(3) . ?
N3 C1 1.334(3) . ?
N3 C4 1.460(3) . ?
N3 C5 1.464(3) . ?
N004 C14 1.342(3) . ?
N004 C11 1.358(3) . ?
F31 C30 1.340(3) . ?
F32 C30 1.335(3) . ?
F33 C30 1.323(3) . ?
O35 S34 1.437(2) . ?
O36 S34 1.441(2) . ?
O37 S34 1.431(2) . ?
C30 S34 1.810(3) . ?
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 1.380(4) . ?
C6 C11 1.424(3) . ?
C7 C8 1.413(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(4) . ?
C9 H9 0.9500 . ?
C10 C12 1.413(4) . ?
C10 C11 1.421(3) . ?
C12 C13 1.367(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.469(4) . ?
C15 C20 1.398(3) . ?
C15 C16 1.399(3) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 119.69(11) 3_656 . ?
N1 Cu1 N004 82.69(8) 3_656 3_656 ?
N1 Cu1 N004 143.56(8) . 3_656 ?
N1 Cu1 N004 143.56(8) 3_656 . ?
N1 Cu1 N004 82.70(8) . . ?
N004 Cu1 N004 95.23(11) 3_656 . ?
C1 N1 C6 117.9(2) . . ?
C1 N1 Cu1 132.22(17) . . ?
C6 N1 Cu1 109.72(14) . . ?
C1 N2 C2 121.8(2) . . ?
C1 N2 C3 122.6(2) . . ?
C2 N2 C3 114.4(2) . . ?
C1 N3 C4 121.22(19) . . ?
C1 N3 C5 124.5(2) . . ?
C4 N3 C5 114.23(19) . . ?
C14 N004 C11 120.1(2) . . ?
C14 N004 Cu1 127.27(17) . . ?
C11 N004 Cu1 110.56(15) . . ?
F33 C30 F32 107.4(2) . . ?
F33 C30 F31 107.7(2) . . ?
F32 C30 F31 106.8(2) . . ?
F33 C30 S34 111.6(2) . . ?
F32 C30 S34 111.90(19) . . ?
F31 C30 S34 111.31(19) . . ?
N3 C1 N2 119.8(2) . . ?
N3 C1 N1 118.4(2) . . ?
N2 C1 N1 121.8(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 . . ?
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 . . ?
C7 C6 N1 127.0(2) . . ?
C7 C6 C11 117.3(2) . . ?
N1 C6 C11 115.6(2) . . ?
C6 C7 C8 120.9(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C12 125.0(2) . . ?
C9 C10 C11 118.7(2) . . ?
C12 C10 C11 116.3(2) . . ?
N004 C11 C10 122.3(2) . . ?
N004 C11 C6 116.0(2) . . ?
C10 C11 C6 121.7(2) . . ?
C13 C12 C10 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C10 C12 H12 119.6 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N004 C14 C13 120.6(2) . . ?
N004 C14 C15 117.4(2) . . ?
C13 C14 C15 122.0(2) . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 C14 119.3(2) . . ?
C16 C15 C14 121.8(2) . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
O37 S34 O35 115.08(16) . . ?
O37 S34 O36 114.88(13) . . ?
O35 S34 O36 115.42(15) . . ?
O37 S34 C30 104.06(13) . . ?
O35 S34 C30 102.15(14) . . ?
O36 S34 C30 102.65(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
C4 N3 C1 N2 154.6(2) . . . . ?
C5 N3 C1 N2 -22.0(4) . . . . ?
C4 N3 C1 N1 -26.3(3) . . . . ?
C5 N3 C1 N1 157.1(2) . . . . ?
C2 N2 C1 N3 155.8(2) . . . . ?
C3 N2 C1 N3 -36.9(3) . . . . ?
C2 N2 C1 N1 -23.2(4) . . . . ?
C3 N2 C1 N1 144.0(2) . . . . ?
C6 N1 C1 N3 136.7(2) . . . . ?
Cu1 N1 C1 N3 -48.6(3) . . . . ?
C6 N1 C1 N2 -44.2(3) . . . . ?
Cu1 N1 C1 N2 130.4(2) . . . . ?
C1 N1 C6 C7 -22.5(3) . . . . ?
Cu1 N1 C6 C7 161.7(2) . . . . ?
C1 N1 C6 C11 161.4(2) . . . . ?
Cu1 N1 C6 C11 -14.3(2) . . . . ?
N1 C6 C7 C8 -176.9(2) . . . . ?
C11 C6 C7 C8 -0.9(3) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 C12 179.5(2) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C14 N004 C11 C10 3.8(3) . . . . ?
Cu1 N004 C11 C10 -161.05(17) . . . . ?
C14 N004 C11 C6 -176.7(2) . . . . ?
Cu1 N004 C11 C6 18.5(2) . . . . ?
C9 C10 C11 N004 180.0(2) . . . . ?
C12 C10 C11 N004 -0.1(3) . . . . ?
C9 C10 C11 C6 0.5(3) . . . . ?
C12 C10 C11 C6 -179.6(2) . . . . ?
C7 C6 C11 N004 -179.3(2) . . . . ?
N1 C6 C11 N004 -2.8(3) . . . . ?
C7 C6 C11 C10 0.2(3) . . . . ?
N1 C6 C11 C10 176.7(2) . . . . ?
C9 C10 C12 C13 178.0(2) . . . . ?
C11 C10 C12 C13 -1.9(3) . . . . ?
C10 C12 C13 C14 0.5(4) . . . . ?
C11 N004 C14 C13 -5.3(3) . . . . ?
Cu1 N004 C14 C13 156.74(17) . . . . ?
C11 N004 C14 C15 172.7(2) . . . . ?
Cu1 N004 C14 C15 -25.3(3) . . . . ?
C12 C13 C14 N004 3.2(3) . . . . ?
C12 C13 C14 C15 -174.6(2) . . . . ?
N004 C14 C15 C20 -42.7(3) . . . . ?
C13 C14 C15 C20 135.2(2) . . . . ?
N004 C14 C15 C16 138.2(2) . . . . ?
C13 C14 C15 C16 -43.9(3) . . . . ?
C20 C15 C16 C17 3.3(4) . . . . ?
C14 C15 C16 C17 -177.6(2) . . . . ?
C15 C16 C17 C18 -2.0(4) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C20 2.0(4) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C16 C15 C20 C19 -2.1(4) . . . . ?
C14 C15 C20 C19 178.8(2) . . . . ?
F33 C30 S34 O37 176.3(2) . . . . ?
F32 C30 S34 O37 55.9(2) . . . . ?
F31 C30 S34 O37 -63.5(2) . . . . ?
F33 C30 S34 O35 56.2(2) . . . . ?
F32 C30 S34 O35 -64.1(2) . . . . ?
F31 C30 S34 O35 176.5(2) . . . . ?
F33 C30 S34 O36 -63.7(2) . . . . ?
F32 C30 S34 O36 176.0(2) . . . . ?
F31 C30 S34 O36 56.6(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
C2 H2B O35 0.98 2.59 3.564(3) 175.4 2 yes
C3 H3A O35 0.98 2.53 3.514(4) 178.9 . yes
C3 H3C O36 0.98 2.57 3.384(3) 140.5 2 yes
C5 H5A O35 0.98 2.46 3.265(3) 139.1 . yes
C5 H5C O36 0.98 2.57 3.525(3) 164.8 4_556 yes

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.424
_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_C3
_database_code_depnum_ccdc_archive 'CCDC 2401618'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2024-11-10 deposited with the CCDC.	2025-01-24 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, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C34 H50 Cl4 Cu F6 N10 P'
_chemical_formula_weight         949.15

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   11.3244(16)
_cell_length_b                   11.3244(16)
_cell_length_c                   28.398(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3154.0(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32286
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      32.62

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1470
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.878
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.952
_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  0.8989
_exptl_absorpt_correction_T_max  0.9213

_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           1.00
_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      
; 2217 frames, detector distance = 100 mm
;
_diffrn_reflns_number            15567
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         33.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15567
_reflns_number_gt                10105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_max     0.920
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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 2.1, Darmstadt 2022
;

_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)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_abs_structure_details 
;
 Flack x determined using 3617 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15567
_refine_ls_number_parameters     518
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.871
_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
P1 P 0.31744(18) 0.83270(14) 0.61484(7) 0.0423(4) Uani 1 1 d . . . . .
F1 F 0.1664(6) 0.7557(11) 0.6031(3) 0.204(6) Uani 1 1 d . . . . .
F2 F 0.3286(16) 0.7030(8) 0.6093(3) 0.216(6) Uani 1 1 d . . . . .
F3 F 0.3449(7) 0.8596(7) 0.56061(18) 0.0930(19) Uani 1 1 d . . . . .
F4 F 0.2887(5) 0.8087(6) 0.67017(18) 0.0769(14) Uani 1 1 d . . . . .
F5 F 0.4718(5) 0.9097(10) 0.6280(2) 0.125(3) Uani 1 1 d . . . . .
F6 F 0.3133(8) 0.9670(6) 0.6193(2) 0.105(2) Uani 1 1 d . . . . .
Cu1 Cu 0.75993(5) 0.65884(6) 0.44182(2) 0.02138(10) Uani 1 1 d . . . . .
N1 N 0.7025(4) 0.6773(4) 0.50652(13) 0.0196(7) Uani 1 1 d . . . . .
N2 N 0.7278(4) 0.4686(4) 0.47107(14) 0.0222(8) Uani 1 1 d . . . . .
N3 N 0.7857(4) 0.8226(4) 0.57344(13) 0.0230(8) Uani 1 1 d . . . . .
N4 N 0.7371(5) 0.8977(4) 0.50506(14) 0.0252(8) Uani 1 1 d . . . . .
N5 N 0.8137(5) 0.3908(5) 0.41149(16) 0.0310(9) Uani 1 1 d . . . . .
N6 N 0.6990(4) 0.6381(4) 0.37506(13) 0.0198(7) Uani 1 1 d . . . . .
N7 N 0.9252(4) 0.8474(4) 0.41506(13) 0.0204(7) Uani 1 1 d . . . . .
N8 N 0.5043(4) 0.4267(4) 0.37576(15) 0.0241(8) Uani 1 1 d . . . . .
N9 N 0.6496(4) 0.4822(4) 0.31197(14) 0.0244(8) Uani 1 1 d . . . . .
N10 N 1.0728(4) 0.9299(4) 0.47916(15) 0.0278(9) Uani 1 1 d . . . . .
C1 C 0.6363(5) 0.5518(5) 0.53009(16) 0.0231(9) Uani 1 1 d . . . . .
C2 C 0.5539(5) 0.5267(5) 0.56942(17) 0.0287(10) Uani 1 1 d . . . . .
H2 H 0.547914 0.599763 0.583403 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4790(5) 0.3947(5) 0.58896(18) 0.0336(11) Uani 1 1 d . . . . .
H3 H 0.423902 0.379771 0.616003 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4857(5) 0.2889(5) 0.56910(19) 0.0336(12) Uani 1 1 d . . . . .
H4 H 0.434742 0.200242 0.582316 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5668(5) 0.3094(5) 0.52942(17) 0.0246(10) Uani 1 1 d . . . . .
C6 C 0.6453(5) 0.4418(5) 0.50964(17) 0.0218(9) Uani 1 1 d . . . . .
C7 C 0.5735(5) 0.2031(5) 0.5060(2) 0.0302(11) Uani 1 1 d . . . . .
H7 H 0.522263 0.112610 0.517749 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6515(6) 0.2276(5) 0.4671(2) 0.0314(11) Uani 1 1 d . . . . .
H8 H 0.653485 0.154638 0.451275 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7308(5) 0.3638(5) 0.45007(18) 0.0257(10) Uani 1 1 d . . . . .
C10 C 0.7381(4) 0.7928(5) 0.52867(16) 0.0207(8) Uani 1 1 d . . . . .
C11 C 0.8493(6) 0.7536(5) 0.59616(18) 0.0296(11) Uani 1 1 d . . . . .
H11A H 0.878240 0.711124 0.572190 0.044 Uiso 1 1 calc R U . . .
H11B H 0.783651 0.683277 0.617450 0.044 Uiso 1 1 calc R U . . .
H11C H 0.928818 0.819877 0.614176 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7532(6) 0.9024(5) 0.60525(16) 0.0292(10) Uani 1 1 d . . . . .
H12A H 0.701453 0.937141 0.588277 0.044 Uiso 1 1 calc R U . . .
H12B H 0.837708 0.979127 0.617480 0.044 Uiso 1 1 calc R U . . .
H12C H 0.698328 0.844872 0.631476 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6504(6) 0.8705(6) 0.46361(19) 0.0304(11) Uani 1 1 d . . . . .
H13A H 0.588709 0.771995 0.460508 0.046 Uiso 1 1 calc R U . . .
H13B H 0.707532 0.905027 0.435410 0.046 Uiso 1 1 calc R U . . .
H13C H 0.596748 0.916171 0.467158 0.046 Uiso 1 1 calc R U . . .
C14 C 0.8362(5) 1.0383(5) 0.51239(18) 0.0260(10) Uani 1 1 d . . . . .
H14A H 0.793559 1.083641 0.528732 0.039 Uiso 1 1 calc R U . . .
H14B H 0.871664 1.082570 0.481913 0.039 Uiso 1 1 calc R U . . .
H14C H 0.911265 1.044872 0.531540 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9391(6) 0.5234(6) 0.40756(19) 0.0337(12) Uani 1 1 d . . . . .
H15A H 0.983995 0.528327 0.377550 0.050 Uiso 1 1 calc R U . . .
H15B H 1.000444 0.534227 0.433608 0.050 Uiso 1 1 calc R U . . .
H15C H 0.916491 0.596403 0.408909 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8186(7) 0.2791(7) 0.3880(2) 0.0442(15) Uani 1 1 d . . . . .
H16A H 0.869792 0.312075 0.358487 0.066 Uiso 1 1 calc R U . . .
H16B H 0.725631 0.205968 0.381136 0.066 Uiso 1 1 calc R U . . .
H16C H 0.863753 0.244102 0.408491 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7700(5) 0.7596(5) 0.34945(16) 0.0210(8) Uani 1 1 d . . . . .
C18 C 0.7269(5) 0.7812(5) 0.30597(17) 0.0254(9) Uani 1 1 d . . . . .
H18 H 0.653039 0.707106 0.290213 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7920(5) 0.9123(5) 0.28493(17) 0.0286(10) Uani 1 1 d . . . . .
H19 H 0.763191 0.924630 0.254824 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8949(5) 1.0200(6) 0.30737(19) 0.0304(11) Uani 1 1 d . . . . .
H20 H 0.935779 1.108136 0.293540 0.036 Uiso 1 1 calc R U . . .
C21 C 0.9413(5) 1.0014(5) 0.35136(17) 0.0232(9) Uani 1 1 d . . . . .
C22 C 0.8817(5) 0.8727(5) 0.37254(16) 0.0202(8) Uani 1 1 d . . . . .
C23 C 1.0461(5) 1.1134(5) 0.37759(18) 0.0273(10) Uani 1 1 d . . . . .
H23 H 1.085978 1.203620 0.365605 0.033 Uiso 1 1 calc R U . . .
C24 C 1.0879(5) 1.0897(5) 0.41961(18) 0.0259(10) Uani 1 1 d . . . . .
H24 H 1.157053 1.163256 0.437144 0.031 Uiso 1 1 calc R U . . .
C25 C 1.0272(4) 0.9529(5) 0.43735(16) 0.0210(9) Uani 1 1 d . . . . .
C26 C 0.6210(4) 0.5202(5) 0.35411(16) 0.0202(8) Uani 1 1 d . . . . .
C27 C 0.4380(5) 0.4688(5) 0.40986(17) 0.0272(10) Uani 1 1 d . . . . .
H27A H 0.458281 0.561755 0.402674 0.041 Uiso 1 1 calc R U . . .
H27B H 0.471499 0.466522 0.441475 0.041 Uiso 1 1 calc R U . . .
H27C H 0.339215 0.406729 0.408577 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4561(5) 0.2805(5) 0.37417(19) 0.0295(11) Uani 1 1 d . . . . .
H28A H 0.521601 0.264821 0.356696 0.044 Uiso 1 1 calc R U . . .
H28B H 0.367221 0.233200 0.358433 0.044 Uiso 1 1 calc R U . . .
H28C H 0.447123 0.245570 0.406321 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5458(6) 0.4005(6) 0.27803(18) 0.0328(12) Uani 1 1 d . . . . .
H29A H 0.457394 0.385957 0.288904 0.049 Uiso 1 1 calc R U . . .
H29B H 0.541279 0.312201 0.274488 0.049 Uiso 1 1 calc R U . . .
H29C H 0.568225 0.447685 0.247620 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7883(5) 0.5409(6) 0.29463(19) 0.0308(11) Uani 1 1 d . . . . .
H30A H 0.852162 0.597882 0.319228 0.046 Uiso 1 1 calc R U . . .
H30B H 0.799791 0.596912 0.266813 0.046 Uiso 1 1 calc R U . . .
H30C H 0.806572 0.467699 0.286153 0.046 Uiso 1 1 calc R U . . .
C31 C 1.1880(6) 1.0438(6) 0.5034(2) 0.0366(12) Uani 1 1 d . . . . .
H31A H 1.200383 1.013476 0.534415 0.055 Uiso 1 1 calc R U . . .
H31B H 1.169274 1.118937 0.507369 0.055 Uiso 1 1 calc R U . . .
H31C H 1.271082 1.075126 0.484721 0.055 Uiso 1 1 calc R U . . .
C32 C 1.0584(5) 0.7957(6) 0.48823(19) 0.0301(11) Uani 1 1 d . . . . .
H32A H 1.100830 0.797431 0.518499 0.045 Uiso 1 1 calc R U . . .
H32B H 1.103435 0.773628 0.463050 0.045 Uiso 1 1 calc R U . . .
H32C H 0.961486 0.726418 0.489179 0.045 Uiso 1 1 calc R U . . .
Cl3 Cl 0.0628(3) 0.3674(2) 0.50641(8) 0.1017(11) Uani 1 1 d . . . . .
Cl4 Cl 0.3107(3) 0.6186(3) 0.48497(13) 0.1164(12) Uani 1 1 d . . . . .
C34 C 0.1987(12) 0.5213(8) 0.5263(3) 0.095(4) Uani 1 1 d . . . . .
H34A H 0.161268 0.574501 0.541366 0.114 Uiso 1 1 calc R U . . .
H34B H 0.248133 0.501118 0.550860 0.114 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6198(2) 0.6839(2) 0.72474(7) 0.0621(5) Uani 1 1 d . . . . .
Cl2 Cl 0.34087(18) 0.50654(16) 0.69243(6) 0.0530(4) Uani 1 1 d . . . . .
C33 C 0.4673(7) 0.6713(7) 0.7054(3) 0.0551(17) Uani 1 1 d . . . . .
H33A H 0.433327 0.708516 0.730130 0.066 Uiso 1 1 calc R U . . .
H33B H 0.486162 0.728412 0.676951 0.066 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
P1 F1 1.519(6) . ?
P1 F2 1.544(5) . ?
P1 F6 1.551(4) . ?
P1 F5 1.559(6) . ?
P1 F3 1.571(6) . ?
P1 F4 1.600(5) . ?
Cu1 N6 1.991(4) . ?
Cu1 N1 1.995(4) . ?
Cu1 N7 2.155(4) . ?
Cu1 N2 2.164(4) . ?
N1 C10 1.321(6) . ?
N1 C1 1.401(6) . ?
N2 C9 1.343(6) . ?
N2 C6 1.371(6) . ?
N3 C10 1.356(6) . ?
N3 C12 1.450(6) . ?
N3 C11 1.451(7) . ?
N4 C10 1.369(6) . ?
N4 C14 1.432(6) . ?
N4 C13 1.464(6) . ?
N5 C9 1.374(7) . ?
N5 C16 1.456(7) . ?
N5 C15 1.467(7) . ?
N6 C26 1.318(6) . ?
N6 C17 1.401(6) . ?
N7 C25 1.335(6) . ?
N7 C22 1.387(6) . ?
N8 C26 1.359(6) . ?
N8 C27 1.445(6) . ?
N8 C28 1.462(7) . ?
N9 C26 1.365(6) . ?
N9 C29 1.442(7) . ?
N9 C30 1.452(6) . ?
N10 C25 1.371(7) . ?
N10 C32 1.469(7) . ?
N10 C31 1.469(7) . ?
C1 C2 1.391(7) . ?
C1 C6 1.424(7) . ?
C2 C3 1.412(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(7) . ?
C4 H4 0.9500 . ?
C5 C7 1.410(7) . ?
C5 C6 1.422(7) . ?
C7 C8 1.355(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(7) . ?
C8 H8 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(7) . ?
C17 C22 1.432(7) . ?
C18 C19 1.418(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.353(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.411(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(6) . ?
C21 C23 1.437(7) . ?
C23 C24 1.359(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.435(7) . ?
C24 H24 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl3 C34 1.745(8) . ?
Cl4 C34 1.675(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Cl1 C33 1.748(7) . ?
Cl2 C33 1.731(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 P1 F2 92.1(7) . . ?
F1 P1 F6 90.2(6) . . ?
F2 P1 F6 177.2(7) . . ?
F1 P1 F5 178.6(4) . . ?
F2 P1 F5 87.4(6) . . ?
F6 P1 F5 90.4(5) . . ?
F1 P1 F3 87.4(4) . . ?
F2 P1 F3 89.0(4) . . ?
F6 P1 F3 89.5(3) . . ?
F5 P1 F3 93.9(4) . . ?
F1 P1 F4 92.4(4) . . ?
F2 P1 F4 92.5(4) . . ?
F6 P1 F4 89.0(3) . . ?
F5 P1 F4 86.3(3) . . ?
F3 P1 F4 178.4(3) . . ?
N6 Cu1 N1 141.04(14) . . ?
N6 Cu1 N7 81.90(15) . . ?
N1 Cu1 N7 112.85(15) . . ?
N6 Cu1 N2 111.86(15) . . ?
N1 Cu1 N2 81.33(15) . . ?
N7 Cu1 N2 138.81(14) . . ?
C10 N1 C1 121.4(4) . . ?
C10 N1 Cu1 126.1(3) . . ?
C1 N1 Cu1 111.8(3) . . ?
C9 N2 C6 118.3(4) . . ?
C9 N2 Cu1 130.0(3) . . ?
C6 N2 Cu1 106.5(3) . . ?
C10 N3 C12 123.0(4) . . ?
C10 N3 C11 121.7(4) . . ?
C12 N3 C11 114.1(4) . . ?
C10 N4 C14 123.5(4) . . ?
C10 N4 C13 120.4(4) . . ?
C14 N4 C13 114.9(4) . . ?
C9 N5 C16 119.4(5) . . ?
C9 N5 C15 119.5(4) . . ?
C16 N5 C15 114.6(5) . . ?
C26 N6 C17 121.7(4) . . ?
C26 N6 Cu1 124.5(3) . . ?
C17 N6 Cu1 112.6(3) . . ?
C25 N7 C22 117.7(4) . . ?
C25 N7 Cu1 130.8(3) . . ?
C22 N7 Cu1 106.8(3) . . ?
C26 N8 C27 120.6(4) . . ?
C26 N8 C28 122.4(4) . . ?
C27 N8 C28 115.7(4) . . ?
C26 N9 C29 122.9(4) . . ?
C26 N9 C30 121.7(4) . . ?
C29 N9 C30 114.5(4) . . ?
C25 N10 C32 119.4(4) . . ?
C25 N10 C31 119.6(4) . . ?
C32 N10 C31 114.6(4) . . ?
C2 C1 N1 123.7(4) . . ?
C2 C1 C6 118.9(4) . . ?
N1 C1 C6 117.2(4) . . ?
C1 C2 C3 121.2(5) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C7 123.3(5) . . ?
C4 C5 C6 120.4(5) . . ?
C7 C5 C6 116.2(5) . . ?
N2 C6 C5 123.1(4) . . ?
N2 C6 C1 118.1(4) . . ?
C5 C6 C1 118.7(4) . . ?
C8 C7 C5 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C5 C7 H7 119.4 . . ?
C7 C8 C9 119.4(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N2 C9 N5 118.3(4) . . ?
N2 C9 C8 121.6(5) . . ?
N5 C9 C8 120.1(5) . . ?
N1 C10 N3 125.4(4) . . ?
N1 C10 N4 119.7(4) . . ?
N3 C10 N4 114.7(4) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
C18 C17 N6 123.6(4) . . ?
C18 C17 C22 118.6(4) . . ?
N6 C17 C22 117.2(4) . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 C23 116.8(4) . . ?
C20 C21 C23 122.1(4) . . ?
N7 C22 C21 123.6(4) . . ?
N7 C22 C17 117.4(4) . . ?
C21 C22 C17 119.0(4) . . ?
C24 C23 C21 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C21 C23 H23 120.1 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N7 C25 N10 118.7(4) . . ?
N7 C25 C24 122.2(4) . . ?
N10 C25 C24 119.1(4) . . ?
N6 C26 N8 118.9(4) . . ?
N6 C26 N9 124.8(4) . . ?
N8 C26 N9 116.3(4) . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 H29A 109.5 . . ?
N9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N9 C30 H30A 109.5 . . ?
N9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 . . ?
Cl4 C34 Cl3 115.5(5) . . ?
Cl4 C34 H34A 108.4 . . ?
Cl3 C34 H34A 108.4 . . ?
Cl4 C34 H34B 108.4 . . ?
Cl3 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
Cl2 C33 Cl1 114.0(4) . . ?
Cl2 C33 H33A 108.8 . . ?
Cl1 C33 H33A 108.8 . . ?
Cl2 C33 H33B 108.8 . . ?
Cl1 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?

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
C10 N1 C1 C2 27.8(7) . . . . ?
Cu1 N1 C1 C2 -161.7(4) . . . . ?
C10 N1 C1 C6 -158.0(4) . . . . ?
Cu1 N1 C1 C6 12.6(5) . . . . ?
N1 C1 C2 C3 173.7(5) . . . . ?
C6 C1 C2 C3 -0.5(7) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C7 -177.2(5) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C9 N2 C6 C5 2.3(7) . . . . ?
Cu1 N2 C6 C5 159.5(4) . . . . ?
C9 N2 C6 C1 -176.4(4) . . . . ?
Cu1 N2 C6 C1 -19.2(5) . . . . ?
C4 C5 C6 N2 179.3(5) . . . . ?
C7 C5 C6 N2 -2.4(7) . . . . ?
C4 C5 C6 C1 -1.9(7) . . . . ?
C7 C5 C6 C1 176.3(4) . . . . ?
C2 C1 C6 N2 -179.5(4) . . . . ?
N1 C1 C6 N2 5.9(6) . . . . ?
C2 C1 C6 C5 1.7(7) . . . . ?
N1 C1 C6 C5 -172.8(4) . . . . ?
C4 C5 C7 C8 178.7(5) . . . . ?
C6 C5 C7 C8 0.5(7) . . . . ?
C5 C7 C8 C9 1.4(8) . . . . ?
C6 N2 C9 N5 -179.9(4) . . . . ?
Cu1 N2 C9 N5 29.2(7) . . . . ?
C6 N2 C9 C8 -0.3(7) . . . . ?
Cu1 N2 C9 C8 -151.2(4) . . . . ?
C16 N5 C9 N2 -179.8(5) . . . . ?
C15 N5 C9 N2 29.9(7) . . . . ?
C16 N5 C9 C8 0.6(8) . . . . ?
C15 N5 C9 C8 -149.7(5) . . . . ?
C7 C8 C9 N2 -1.5(8) . . . . ?
C7 C8 C9 N5 178.0(5) . . . . ?
C1 N1 C10 N3 37.4(7) . . . . ?
Cu1 N1 C10 N3 -131.7(4) . . . . ?
C1 N1 C10 N4 -147.2(5) . . . . ?
Cu1 N1 C10 N4 43.7(6) . . . . ?
C12 N3 C10 N1 -143.9(5) . . . . ?
C11 N3 C10 N1 23.0(7) . . . . ?
C12 N3 C10 N4 40.5(6) . . . . ?
C11 N3 C10 N4 -152.6(4) . . . . ?
C14 N4 C10 N1 -143.0(5) . . . . ?
C13 N4 C10 N1 24.1(7) . . . . ?
C14 N4 C10 N3 32.9(7) . . . . ?
C13 N4 C10 N3 -160.1(4) . . . . ?
C26 N6 C17 C18 27.4(7) . . . . ?
Cu1 N6 C17 C18 -164.7(4) . . . . ?
C26 N6 C17 C22 -161.5(4) . . . . ?
Cu1 N6 C17 C22 6.4(5) . . . . ?
N6 C17 C18 C19 170.9(4) . . . . ?
C22 C17 C18 C19 -0.1(7) . . . . ?
C17 C18 C19 C20 -1.9(8) . . . . ?
C18 C19 C20 C21 2.2(8) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C19 C20 C21 C23 -177.2(5) . . . . ?
C25 N7 C22 C21 1.9(7) . . . . ?
Cu1 N7 C22 C21 160.4(4) . . . . ?
C25 N7 C22 C17 -178.4(4) . . . . ?
Cu1 N7 C22 C17 -19.9(5) . . . . ?
C20 C21 C22 N7 178.2(4) . . . . ?
C23 C21 C22 N7 -4.9(7) . . . . ?
C20 C21 C22 C17 -1.4(7) . . . . ?
C23 C21 C22 C17 175.4(4) . . . . ?
C18 C17 C22 N7 -178.0(4) . . . . ?
N6 C17 C22 N7 10.4(6) . . . . ?
C18 C17 C22 C21 1.7(7) . . . . ?
N6 C17 C22 C21 -169.9(4) . . . . ?
C22 C21 C23 C24 3.8(7) . . . . ?
C20 C21 C23 C24 -179.4(5) . . . . ?
C21 C23 C24 C25 0.1(7) . . . . ?
C22 N7 C25 N10 -179.3(4) . . . . ?
Cu1 N7 C25 N10 28.3(6) . . . . ?
C22 N7 C25 C24 2.4(7) . . . . ?
Cu1 N7 C25 C24 -150.1(4) . . . . ?
C32 N10 C25 N7 27.4(6) . . . . ?
C31 N10 C25 N7 177.9(4) . . . . ?
C32 N10 C25 C24 -154.1(4) . . . . ?
C31 N10 C25 C24 -3.6(7) . . . . ?
C23 C24 C25 N7 -3.4(7) . . . . ?
C23 C24 C25 N10 178.3(4) . . . . ?
C17 N6 C26 N8 -144.1(5) . . . . ?
Cu1 N6 C26 N8 49.5(6) . . . . ?
C17 N6 C26 N9 37.4(7) . . . . ?
Cu1 N6 C26 N9 -129.0(4) . . . . ?
C27 N8 C26 N6 24.2(6) . . . . ?
C28 N8 C26 N6 -142.1(5) . . . . ?
C27 N8 C26 N9 -157.2(4) . . . . ?
C28 N8 C26 N9 36.5(6) . . . . ?
C29 N9 C26 N6 -144.4(5) . . . . ?
C30 N9 C26 N6 24.5(7) . . . . ?
C29 N9 C26 N8 37.1(6) . . . . ?
C30 N9 C26 N8 -154.0(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
C13 H13A Cl4 0.98 2.82 3.511(6) 128.3 . yes
C33 H33B F2 0.99 2.54 3.257(10) 129.4 . yes

_refine_diff_density_max         1.031
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.082


