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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_isn214_150k
_database_code_depnum_ccdc_archive 'CCDC 2059415'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
isaak.nohara@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Cu N2 O3 P2, F6 P, 1.5[C4H10O1]'
_chemical_formula_sum            'C56 H55 Cu F6 N2 O4.50 P3'
_chemical_formula_weight         1098.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9183 3.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0411 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.9991(11)
_cell_length_b                   22.1089(8)
_cell_length_c                   23.5390(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.628(4)
_cell_angle_gamma                90
_cell_volume                     10159.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    86661
_cell_measurement_temperature    150
_cell_measurement_theta_max      58.65
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_T_max  0.5694
_exptl_absorpt_correction_T_min  0.1869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -13 30 1.6733
13 -8 -30 1.7023
5 30 -3 0.3913
-5 -30 -3 0.4917
30 -9 -19 0.3801
-30 -1 12 0.3355

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73030
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         60.256
_diffrn_reflns_theta_min         2.627
_diffrn_ambient_temperature      150.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7548
_reflns_number_total             10834
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.823
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         10834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1578P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2462
_refine_special_details          
;solvent mask had to be used to treat the solvent region.
1.5 Et2O molecules were found and added to all
of the formulae and numbers.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C32(H32), C9(H9), C16(H16), C22(H22), C30(H30), C31(H31), C8(H8),
 C20(H20), C23(H23), C35(H35), C2(H2), C26(H26), C46(H46), C38(H38), C40(H40),
 C41(H41), C24(H24), C19(H19), C50(H50), C17(H17), C48(H48), C18(H18), C25(H25),
  C49(H49), C44(H44), C47(H47), C3(H3), C36(H36), C42(H42), C37(H37), C11(H11),
 C43(H43), C12(H12)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74670(3) 0.51441(3) 0.75188(2) 0.03394(18) Uani 1 1 d . . . . .
P1 P 0.65145(5) 0.45910(4) 0.70445(4) 0.0335(2) Uani 1 1 d . . . . .
P2 P 0.77523(5) 0.57480(5) 0.68733(5) 0.0372(2) Uani 1 1 d . . . . .
P3 P 0.92574(6) 0.28287(5) 0.60576(5) 0.0433(3) Uani 1 1 d . . . . .
O3 O 0.63064(13) 0.58107(12) 0.64517(12) 0.0385(6) Uani 1 1 d . . . . .
F1 F 0.91997(14) 0.21152(12) 0.59510(15) 0.0609(7) Uani 1 1 d . . . . .
O1 O 0.85032(15) 0.40422(13) 0.76482(14) 0.0472(7) Uani 1 1 d . . . . .
O2 O 0.65584(15) 0.62178(13) 0.77209(13) 0.0459(7) Uani 1 1 d . . . . .
F2 F 0.93138(19) 0.35379(13) 0.61786(16) 0.0757(9) Uani 1 1 d . . . . .
N1 N 0.82488(15) 0.47187(15) 0.82334(14) 0.0354(7) Uani 1 1 d . . . . .
F3 F 0.85898(17) 0.28098(15) 0.6219(2) 0.0834(11) Uani 1 1 d . . . . .
N2 N 0.74272(16) 0.56347(14) 0.82685(14) 0.0346(7) Uani 1 1 d . . . . .
F4 F 0.9688(2) 0.27235(17) 0.67592(16) 0.0923(12) Uani 1 1 d . . . . .
F5 F 0.8807(3) 0.29277(17) 0.53675(15) 0.1072(16) Uani 1 1 d . . . . .
C28 C 0.57060(19) 0.55873(18) 0.64892(17) 0.0379(8) Uani 1 1 d . . . . .
C1 C 0.8652(2) 0.42681(19) 0.8215(2) 0.0419(9) Uani 1 1 d . . . . .
C5 C 0.8347(2) 0.49686(19) 0.87888(18) 0.0412(9) Uani 1 1 d . . . . .
F6 F 0.9942(2) 0.2821(2) 0.5944(3) 0.1149(17) Uani 1 1 d . . . . .
C21 C 0.6504(2) 0.41719(17) 0.63727(18) 0.0400(9) Uani 1 1 d . . . . .
C27 C 0.57092(19) 0.50223(18) 0.67627(17) 0.0360(8) Uani 1 1 d . . . . .
C33 C 0.6478(2) 0.56512(18) 0.59632(18) 0.0404(9) Uani 1 1 d . . . . .
C10 C 0.7041(2) 0.61016(18) 0.82714(18) 0.0396(9) Uani 1 1 d . . . . .
C29 C 0.5132(2) 0.59482(19) 0.6296(2) 0.0459(10) Uani 1 1 d . . . . .
H29 H 0.514277 0.633124 0.611702 0.055 Uiso 1 1 calc R U . . .
C32 C 0.5115(2) 0.48330(19) 0.68224(19) 0.0417(9) Uani 1 1 d . . . . .
H32 H 0.510063 0.444971 0.699981 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7122(2) 0.6437(2) 0.8801(2) 0.0462(10) Uani 1 1 d . . . . .
H9 H 0.684148 0.677919 0.878347 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6342(2) 0.40016(18) 0.75178(19) 0.0394(9) Uani 1 1 d . . . . .
C6 C 0.7912(2) 0.54611(19) 0.88127(18) 0.0408(9) Uani 1 1 d . . . . .
C16 C 0.6625(2) 0.4072(2) 0.8142(2) 0.0505(11) Uani 1 1 d . . . . .
H16 H 0.689323 0.441988 0.831171 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5905(2) 0.4039(2) 0.5878(2) 0.0520(11) Uani 1 1 d . . . . .
H22 H 0.547325 0.417559 0.587241 0.062 Uiso 1 1 calc R U . . .
C34 C 0.7178(2) 0.56469(19) 0.60821(19) 0.0419(9) Uani 1 1 d . . . . .
C45 C 0.8592(2) 0.5685(2) 0.68073(19) 0.0449(10) Uani 1 1 d . . . . .
C30 C 0.4539(2) 0.5751(2) 0.6363(2) 0.0473(10) Uani 1 1 d . . . . .
H30 H 0.414011 0.599713 0.622958 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4530(2) 0.5196(2) 0.6626(2) 0.0467(10) Uani 1 1 d . . . . .
H31 H 0.412378 0.505985 0.667308 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7608(2) 0.6262(2) 0.9336(2) 0.0509(11) Uani 1 1 d . . . . .
H8 H 0.767082 0.648427 0.969794 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5960(2) 0.3487(2) 0.7277(2) 0.0503(11) Uani 1 1 d . . . . .
H20 H 0.576069 0.343295 0.684653 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6159(3) 0.6762(2) 0.7640(2) 0.0533(12) Uani 1 1 d . . . . .
H14A H 0.583434 0.678605 0.721693 0.080 Uiso 1 1 calc R U . . .
H14B H 0.646397 0.711377 0.773190 0.080 Uiso 1 1 calc R U . . .
H14C H 0.590693 0.675601 0.791740 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5948(3) 0.3703(3) 0.5392(2) 0.0609(13) Uani 1 1 d . . . . .
H23 H 0.554233 0.361722 0.505006 0.073 Uiso 1 1 calc R U . . .
C13 C 0.8960(2) 0.3594(2) 0.7559(2) 0.0548(12) Uani 1 1 d . . . . .
H13A H 0.884522 0.352832 0.712081 0.082 Uiso 1 1 calc R U . . .
H13B H 0.891120 0.321246 0.775177 0.082 Uiso 1 1 calc R U . . .
H13C H 0.943442 0.373621 0.774506 0.082 Uiso 1 1 calc R U . . .
C35 C 0.7391(3) 0.5506(2) 0.5596(2) 0.0529(11) Uani 1 1 d . . . . .
H35 H 0.786554 0.549920 0.566319 0.063 Uiso 1 1 calc R U . . .
C2 C 0.9173(3) 0.4037(2) 0.8737(2) 0.0626(14) Uani 1 1 d . . . . .
H2 H 0.945057 0.370916 0.870495 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8856(3) 0.4771(2) 0.9338(2) 0.0580(13) Uani 1 1 d . . . . .
C26 C 0.7128(2) 0.3969(2) 0.6370(2) 0.0458(10) Uani 1 1 d . . . . .
H26 H 0.753817 0.406208 0.670443 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7674(2) 0.65502(19) 0.7029(2) 0.0457(10) Uani 1 1 d . . . . .
C7 C 0.8016(3) 0.5760(2) 0.9362(2) 0.0531(11) Uani 1 1 d . . . . .
C46 C 0.8974(3) 0.6187(2) 0.6774(3) 0.0609(13) Uani 1 1 d . . . . .
H46 H 0.881461 0.658382 0.680157 0.073 Uiso 1 1 calc R U . . .
C38 C 0.5993(2) 0.5530(2) 0.5389(2) 0.0523(11) Uani 1 1 d . . . . .
H38 H 0.551721 0.554456 0.531543 0.063 Uiso 1 1 calc R U . . .
C40 C 0.8004(3) 0.6747(2) 0.7629(2) 0.0547(11) Uani 1 1 d . . . . .
H40 H 0.828612 0.647511 0.792979 0.066 Uiso 1 1 calc R U . . .
C41 C 0.7922(3) 0.7338(2) 0.7790(3) 0.0665(15) Uani 1 1 d . . . . .
H41 H 0.814902 0.747083 0.819904 0.080 Uiso 1 1 calc R U . . .
C24 C 0.6557(3) 0.3496(2) 0.5398(2) 0.0593(12) Uani 1 1 d . . . . .
H24 H 0.657253 0.325780 0.506785 0.071 Uiso 1 1 calc R U . . .
C19 C 0.5868(3) 0.3050(2) 0.7664(3) 0.0595(13) Uani 1 1 d . . . . .
H19 H 0.561593 0.269341 0.749634 0.071 Uiso 1 1 calc R U . . .
C50 C 0.8828(2) 0.5108(2) 0.6781(2) 0.0512(11) Uani 1 1 d . . . . .
H50 H 0.857005 0.476700 0.681669 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6524(3) 0.3638(3) 0.8526(2) 0.0620(13) Uani 1 1 d . . . . .
H17 H 0.671866 0.369199 0.895678 0.074 Uiso 1 1 calc R U . . .
C48 C 0.9829(2) 0.5514(3) 0.6669(3) 0.0624(14) Uani 1 1 d . . . . .
H48 H 1.025851 0.545720 0.662725 0.075 Uiso 1 1 calc R U . . .
C18 C 0.6138(3) 0.3128(2) 0.8283(3) 0.0633(14) Uani 1 1 d . . . . .
H18 H 0.606153 0.283412 0.854490 0.076 Uiso 1 1 calc R U . . .
C25 C 0.7160(3) 0.3631(3) 0.5885(2) 0.0636(14) Uani 1 1 d . . . . .
H25 H 0.758883 0.349334 0.588446 0.076 Uiso 1 1 calc R U . . .
C49 C 0.9455(2) 0.5027(2) 0.6699(2) 0.0532(12) Uani 1 1 d . . . . .
H49 H 0.961326 0.463068 0.666534 0.064 Uiso 1 1 calc R U . . .
C44 C 0.7277(3) 0.6953(2) 0.6592(3) 0.0576(12) Uani 1 1 d . . . . .
H44 H 0.705764 0.682874 0.617924 0.069 Uiso 1 1 calc R U . . .
C47 C 0.9595(3) 0.6098(3) 0.6699(3) 0.0716(16) Uani 1 1 d . . . . .
H47 H 0.985858 0.643652 0.666791 0.086 Uiso 1 1 calc R U . . .
C3 C 0.9271(3) 0.4288(3) 0.9283(3) 0.0714(16) Uani 1 1 d . . . . .
H3 H 0.962467 0.413825 0.963793 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6915(3) 0.5377(3) 0.5023(2) 0.0645(14) Uani 1 1 d . . . . .
H36 H 0.706052 0.528305 0.469617 0.077 Uiso 1 1 calc R U . . .
C42 C 0.7512(3) 0.7732(3) 0.7356(4) 0.0701(17) Uani 1 1 d . . . . .
H42 H 0.744781 0.813297 0.746902 0.084 Uiso 1 1 calc R U . . .
C37 C 0.6226(3) 0.5385(3) 0.4927(2) 0.0673(15) Uani 1 1 d . . . . .
H37 H 0.590240 0.528941 0.453346 0.081 Uiso 1 1 calc R U . . .
C11 C 0.8526(3) 0.5532(3) 0.9913(2) 0.0678(15) Uani 1 1 d . . . . .
H11 H 0.858100 0.571490 1.029353 0.081 Uiso 1 1 calc R U . . .
C43 C 0.7200(3) 0.7551(2) 0.6766(3) 0.0735(17) Uani 1 1 d . . . . .
H43 H 0.692703 0.783002 0.646869 0.088 Uiso 1 1 calc R U . . .
C12 C 0.8927(3) 0.5061(3) 0.9897(3) 0.0780(19) Uani 1 1 d . . . . .
H12 H 0.926398 0.491989 1.026732 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2577(11) . ?
Cu1 P2 2.2630(12) . ?
Cu1 N1 2.091(3) . ?
Cu1 N2 2.099(3) . ?
P1 C21 1.826(4) . ?
P1 C27 1.839(4) . ?
P1 C15 1.835(4) . ?
P2 C34 1.821(4) . ?
P2 C45 1.832(5) . ?
P2 C39 1.831(4) . ?
P3 F1 1.595(3) . ?
P3 F2 1.590(3) . ?
P3 F3 1.582(3) . ?
P3 F4 1.581(4) . ?
P3 F5 1.565(3) . ?
P3 F6 1.558(4) . ?
O3 C28 1.387(5) . ?
O3 C33 1.371(5) . ?
O1 C1 1.349(5) . ?
O1 C13 1.448(5) . ?
O2 C10 1.343(5) . ?
O2 C14 1.438(5) . ?
N1 C1 1.319(5) . ?
N1 C5 1.363(5) . ?
N2 C10 1.314(5) . ?
N2 C6 1.365(5) . ?
C28 C27 1.404(6) . ?
C28 C29 1.376(6) . ?
C1 C2 1.406(6) . ?
C5 C6 1.436(6) . ?
C5 C4 1.410(6) . ?
C21 C22 1.395(6) . ?
C21 C26 1.387(6) . ?
C27 C32 1.372(6) . ?
C33 C34 1.392(6) . ?
C33 C38 1.385(6) . ?
C10 C9 1.406(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.395(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.353(7) . ?
C15 C16 1.376(6) . ?
C15 C20 1.388(6) . ?
C6 C7 1.395(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(7) . ?
C34 C35 1.408(7) . ?
C45 C46 1.389(6) . ?
C45 C50 1.378(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(7) . ?
C31 H31 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.390(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.352(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.381(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.344(8) . ?
C4 C3 1.414(8) . ?
C4 C12 1.421(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(7) . ?
C39 C40 1.394(7) . ?
C39 C44 1.385(7) . ?
C7 C11 1.436(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.384(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.367(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.410(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.350(8) . ?
C48 C47 1.394(8) . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C49 H49 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.411(7) . ?
C47 H47 0.9500 . ?
C3 H3 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.379(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.358(9) . ?
C37 H37 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.349(8) . ?
C43 H43 0.9500 . ?
C12 H12 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
P1 Cu1 P2 113.15(4) . . ?
N1 Cu1 P1 116.35(10) . . ?
N1 Cu1 P2 118.80(10) . . ?
N1 Cu1 N2 79.57(12) . . ?
N2 Cu1 P1 113.14(9) . . ?
N2 Cu1 P2 111.23(10) . . ?
C21 P1 Cu1 115.37(14) . . ?
C21 P1 C27 103.60(17) . . ?
C21 P1 C15 102.93(19) . . ?
C27 P1 Cu1 115.26(13) . . ?
C15 P1 Cu1 114.95(13) . . ?
C15 P1 C27 103.04(19) . . ?
C34 P2 Cu1 112.00(15) . . ?
C34 P2 C45 101.5(2) . . ?
C34 P2 C39 104.4(2) . . ?
C45 P2 Cu1 120.87(14) . . ?
C39 P2 Cu1 111.82(16) . . ?
C39 P2 C45 104.5(2) . . ?
F2 P3 F1 178.7(2) . . ?
F3 P3 F1 89.36(17) . . ?
F3 P3 F2 89.85(19) . . ?
F4 P3 F1 89.99(18) . . ?
F4 P3 F2 88.96(19) . . ?
F4 P3 F3 87.8(2) . . ?
F5 P3 F1 89.61(18) . . ?
F5 P3 F2 91.4(2) . . ?
F5 P3 F3 90.2(3) . . ?
F5 P3 F4 178.0(3) . . ?
F6 P3 F1 89.04(19) . . ?
F6 P3 F2 91.7(2) . . ?
F6 P3 F3 175.7(3) . . ?
F6 P3 F4 88.2(3) . . ?
F6 P3 F5 93.8(3) . . ?
C33 O3 C28 119.2(3) . . ?
C1 O1 C13 118.2(3) . . ?
C10 O2 C14 118.9(3) . . ?
C1 N1 Cu1 129.6(3) . . ?
C1 N1 C5 117.7(3) . . ?
C5 N1 Cu1 112.7(3) . . ?
C10 N2 Cu1 128.8(3) . . ?
C10 N2 C6 117.7(3) . . ?
C6 N2 Cu1 113.4(3) . . ?
O3 C28 C27 119.7(3) . . ?
C29 C28 O3 118.6(4) . . ?
C29 C28 C27 121.5(4) . . ?
O1 C1 C2 123.5(4) . . ?
N1 C1 O1 113.2(3) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C5 C6 118.1(3) . . ?
N1 C5 C4 123.4(4) . . ?
C4 C5 C6 118.5(4) . . ?
C22 C21 P1 123.2(3) . . ?
C26 C21 P1 117.3(3) . . ?
C26 C21 C22 119.5(4) . . ?
C28 C27 P1 118.4(3) . . ?
C32 C27 P1 123.7(3) . . ?
C32 C27 C28 117.9(4) . . ?
O3 C33 C34 114.6(3) . . ?
O3 C33 C38 122.9(4) . . ?
C38 C33 C34 122.4(4) . . ?
O2 C10 C9 123.7(4) . . ?
N2 C10 O2 113.1(3) . . ?
N2 C10 C9 123.1(4) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C27 C32 H32 119.6 . . ?
C27 C32 C31 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 H9 120.8 . . ?
C16 C15 P1 117.6(3) . . ?
C16 C15 C20 119.1(4) . . ?
C20 C15 P1 123.2(3) . . ?
N2 C6 C5 116.2(4) . . ?
N2 C6 C7 123.0(4) . . ?
C7 C6 C5 120.7(4) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C33 C34 P2 117.2(3) . . ?
C33 C34 C35 117.8(4) . . ?
C35 C34 P2 124.7(3) . . ?
C46 C45 P2 122.5(4) . . ?
C50 C45 P2 116.7(3) . . ?
C50 C45 C46 120.8(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.7(4) . . ?
C7 C8 H8 119.6 . . ?
C15 C20 H20 119.9 . . ?
C15 C20 C19 120.1(5) . . ?
C19 C20 H20 119.9 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C5 C4 C3 115.7(4) . . ?
C5 C4 C12 119.7(5) . . ?
C3 C4 C12 124.6(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
C40 C39 P2 117.2(3) . . ?
C44 C39 P2 123.3(4) . . ?
C44 C39 C40 119.4(4) . . ?
C6 C7 C11 118.8(5) . . ?
C8 C7 C6 117.0(4) . . ?
C8 C7 C11 124.2(4) . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.8(5) . . ?
C47 C46 H46 120.6 . . ?
C33 C38 H38 121.1 . . ?
C37 C38 C33 117.8(5) . . ?
C37 C38 H38 121.1 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19 119.7 . . ?
C45 C50 H50 120.2 . . ?
C45 C50 C49 119.6(5) . . ?
C49 C50 H50 120.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C49 C48 H48 119.6 . . ?
C49 C48 C47 120.8(4) . . ?
C47 C48 H48 119.6 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.8(5) . . ?
C48 C49 H49 120.1 . . ?
C39 C44 H44 120.3 . . ?
C39 C44 C43 119.3(5) . . ?
C43 C44 H44 120.3 . . ?
C46 C47 C48 120.2(5) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(5) . . ?
C43 C42 H42 119.8 . . ?
C38 C37 H37 119.1 . . ?
C36 C37 C38 121.9(5) . . ?
C36 C37 H37 119.1 . . ?
C7 C11 H11 119.6 . . ?
C12 C11 C7 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.6(5) . . ?
C42 C43 H43 119.7 . . ?
C4 C12 H12 119.3 . . ?
C11 C12 C4 121.4(5) . . ?
C11 C12 H12 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C21 C22 -150.0(4) . . . . ?
Cu1 P1 C21 C26 31.4(4) . . . . ?
Cu1 P1 C27 C28 40.6(4) . . . . ?
Cu1 P1 C27 C32 -137.1(3) . . . . ?
Cu1 P1 C15 C16 22.8(4) . . . . ?
Cu1 P1 C15 C20 -155.2(3) . . . . ?
Cu1 P2 C34 C33 47.8(3) . . . . ?
Cu1 P2 C34 C35 -125.6(4) . . . . ?
Cu1 P2 C45 C46 -137.7(4) . . . . ?
Cu1 P2 C45 C50 43.5(4) . . . . ?
Cu1 P2 C39 C40 51.8(4) . . . . ?
Cu1 P2 C39 C44 -124.4(4) . . . . ?
Cu1 N1 C1 O1 -3.3(5) . . . . ?
Cu1 N1 C1 C2 178.3(4) . . . . ?
Cu1 N1 C5 C6 1.2(5) . . . . ?
Cu1 N1 C5 C4 -178.3(4) . . . . ?
Cu1 N2 C10 O2 9.0(5) . . . . ?
Cu1 N2 C10 C9 -172.0(3) . . . . ?
Cu1 N2 C6 C5 -1.9(5) . . . . ?
Cu1 N2 C6 C7 174.4(4) . . . . ?
P1 C21 C22 C23 -178.4(4) . . . . ?
P1 C21 C26 C25 178.0(4) . . . . ?
P1 C27 C32 C31 176.7(3) . . . . ?
P1 C15 C16 C17 -179.0(4) . . . . ?
P1 C15 C20 C19 177.9(4) . . . . ?
P2 C34 C35 C36 173.3(4) . . . . ?
P2 C45 C46 C47 -177.4(4) . . . . ?
P2 C45 C50 C49 176.9(4) . . . . ?
P2 C39 C40 C41 -174.9(4) . . . . ?
P2 C39 C44 C43 174.5(4) . . . . ?
O3 C28 C27 P1 -1.5(5) . . . . ?
O3 C28 C27 C32 176.3(3) . . . . ?
O3 C28 C29 C30 -176.0(4) . . . . ?
O3 C33 C34 P2 8.1(5) . . . . ?
O3 C33 C34 C35 -178.0(4) . . . . ?
O3 C33 C38 C37 178.7(5) . . . . ?
O1 C1 C2 C3 -178.7(5) . . . . ?
O2 C10 C9 C8 177.1(4) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
N1 C5 C6 N2 0.5(6) . . . . ?
N1 C5 C6 C7 -175.9(4) . . . . ?
N1 C5 C4 C3 0.0(8) . . . . ?
N1 C5 C4 C12 179.5(5) . . . . ?
N2 C10 C9 C8 -1.7(7) . . . . ?
N2 C6 C7 C8 -1.3(7) . . . . ?
N2 C6 C7 C11 178.2(5) . . . . ?
C28 O3 C33 C34 -151.8(3) . . . . ?
C28 O3 C33 C38 30.9(5) . . . . ?
C28 C27 C32 C31 -1.0(6) . . . . ?
C28 C29 C30 C31 0.3(7) . . . . ?
C1 N1 C5 C6 179.8(4) . . . . ?
C1 N1 C5 C4 0.2(7) . . . . ?
C1 C2 C3 C4 0.7(10) . . . . ?
C5 N1 C1 O1 178.4(4) . . . . ?
C5 N1 C1 C2 0.0(6) . . . . ?
C5 C6 C7 C8 174.9(4) . . . . ?
C5 C6 C7 C11 -5.6(7) . . . . ?
C5 C4 C3 C2 -0.5(9) . . . . ?
C5 C4 C12 C11 -1.4(10) . . . . ?
C21 P1 C27 C28 -86.4(3) . . . . ?
C21 P1 C27 C32 95.9(4) . . . . ?
C21 P1 C15 C16 149.0(3) . . . . ?
C21 P1 C15 C20 -28.9(4) . . . . ?
C21 C22 C23 C24 1.2(8) . . . . ?
C21 C26 C25 C24 -0.1(8) . . . . ?
C27 P1 C21 C22 -23.1(4) . . . . ?
C27 P1 C21 C26 158.4(3) . . . . ?
C27 P1 C15 C16 -103.4(3) . . . . ?
C27 P1 C15 C20 78.6(4) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C27 C32 C31 C30 0.5(7) . . . . ?
C33 O3 C28 C27 86.7(4) . . . . ?
C33 O3 C28 C29 -98.0(4) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
C33 C38 C37 C36 -1.7(9) . . . . ?
C10 N2 C6 C5 -177.0(4) . . . . ?
C10 N2 C6 C7 -0.6(6) . . . . ?
C10 C9 C8 C7 -0.3(7) . . . . ?
C29 C28 C27 P1 -176.7(3) . . . . ?
C29 C28 C27 C32 1.2(6) . . . . ?
C29 C30 C31 C32 -0.1(7) . . . . ?
C9 C8 C7 C6 1.7(8) . . . . ?
C9 C8 C7 C11 -177.8(5) . . . . ?
C15 P1 C21 C22 84.0(4) . . . . ?
C15 P1 C21 C26 -94.6(4) . . . . ?
C15 P1 C27 C28 166.6(3) . . . . ?
C15 P1 C27 C32 -11.1(4) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C15 C20 C19 C18 1.6(7) . . . . ?
C6 N2 C10 O2 -176.8(4) . . . . ?
C6 N2 C10 C9 2.2(6) . . . . ?
C6 C5 C4 C3 -179.5(5) . . . . ?
C6 C5 C4 C12 -0.1(8) . . . . ?
C6 C7 C11 C12 4.1(9) . . . . ?
C16 C15 C20 C19 -0.1(7) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C22 C21 C26 C25 -0.6(7) . . . . ?
C22 C23 C24 C25 -1.9(9) . . . . ?
C34 P2 C45 C46 97.8(4) . . . . ?
C34 P2 C45 C50 -81.1(4) . . . . ?
C34 P2 C39 C40 173.1(4) . . . . ?
C34 P2 C39 C44 -3.1(5) . . . . ?
C34 C33 C38 C37 1.6(7) . . . . ?
C34 C35 C36 C37 -0.2(8) . . . . ?
C45 P2 C34 C33 178.1(3) . . . . ?
C45 P2 C34 C35 4.7(4) . . . . ?
C45 P2 C39 C40 -80.7(4) . . . . ?
C45 P2 C39 C44 103.2(4) . . . . ?
C45 C46 C47 C48 -1.1(9) . . . . ?
C45 C50 C49 C48 2.3(8) . . . . ?
C8 C7 C11 C12 -176.5(6) . . . . ?
C20 C15 C16 C17 -0.9(7) . . . . ?
C20 C19 C18 C17 -2.0(8) . . . . ?
C14 O2 C10 N2 -172.0(4) . . . . ?
C14 O2 C10 C9 9.0(6) . . . . ?
C23 C24 C25 C26 1.4(9) . . . . ?
C13 O1 C1 N1 173.0(4) . . . . ?
C13 O1 C1 C2 -8.6(7) . . . . ?
C35 C36 C37 C38 1.1(9) . . . . ?
C4 C5 C6 N2 -179.9(4) . . . . ?
C4 C5 C6 C7 3.6(7) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
C39 P2 C34 C33 -73.4(4) . . . . ?
C39 P2 C34 C35 113.2(4) . . . . ?
C39 P2 C45 C46 -10.7(5) . . . . ?
C39 P2 C45 C50 170.5(4) . . . . ?
C39 C40 C41 C42 0.2(8) . . . . ?
C39 C44 C43 C42 0.1(9) . . . . ?
C7 C11 C12 C4 -0.6(11) . . . . ?
C46 C45 C50 C49 -2.0(7) . . . . ?
C38 C33 C34 P2 -174.6(3) . . . . ?
C38 C33 C34 C35 -0.7(6) . . . . ?
C40 C39 C44 C43 -1.5(8) . . . . ?
C40 C41 C42 C43 -1.7(9) . . . . ?
C41 C42 C43 C44 1.5(9) . . . . ?
C50 C45 C46 C47 1.4(8) . . . . ?
C49 C48 C47 C46 1.4(9) . . . . ?
C44 C39 C40 C41 1.4(7) . . . . ?
C47 C48 C49 C50 -2.0(9) . . . . ?
C3 C4 C12 C11 178.0(7) . . . . ?
C12 C4 C3 C2 -179.9(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.250 0.000 446.6 126.5 '3 C4H10O1'
2 0.250 0.250 0.500 446.6 126.5 '3 C4H10O1'
3 -0.250 0.750 0.500 446.6 126.5 '3 C4H10O1'
4 0.250 0.750 1.000 446.6 126.5 '3 C4H10O1'
5 0.250 0.250 0.000 12.0 0.0 ?
6 0.250 0.750 0.500 12.0 0.0 ?
7 0.750 0.250 0.500 12.0 0.0 ?
8 0.750 0.750 0.000 12.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id ISN214
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_isn184_250k_0m
_database_code_depnum_ccdc_archive 'CCDC 1995593'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone '
;University of Basel
Switzerland
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H40 Cu N2 O P2 S2, F6 P, 0.5(C H2 Cl2), 0.5[C3H6O1]'
_chemical_formula_sum            'C52 H44 Cl Cu F6 N2 O1.50 P3 S2'
_chemical_formula_weight         1090.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3904(7)
_cell_length_b                   13.8556(7)
_cell_length_c                   17.0220(9)
_cell_angle_alpha                92.964(4)
_cell_angle_beta                 92.952(4)
_cell_angle_gamma                114.617(4)
_cell_volume                     2644.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5847
_cell_measurement_temperature    250
_cell_measurement_theta_max      69.976
_cell_measurement_theta_min      3.521
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.451
_exptl_absorpt_coefficient_mu    3.160
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1360 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8394.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1118
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of acetone and DCM  by solvent layering'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34011
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.480
_diffrn_reflns_theta_min         3.520
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7373
_reflns_number_total             9662
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         9662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1825P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2404
_refine_special_details          
'Olex version of Squeeze had to be used to treat part of the solvent region. 0.5 acetone molecule was added to all of the formulae and numbers.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) C01X(0.5) H01A(0.5) H01B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C01X(H01A,H01B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C35(H35), C10(H10), C9(H9), C11(H11), C46(H46), C13(H13), C12(H12),
 C38(H38), C37(H37), C50(H50), C40(H40), C16(H16), C36(H36), C44(H44), C29(H29),
  C32(H32), C47(H47), C48(H48), C41(H41), C49(H49), C22(H22), C30(H30),
 C31(H31), C42(H42), C17(H17), C43(H43), C20(H20), C23(H23), C18(H18), C19(H19),
  C24(H24), C26(H26), C25(H25)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35150(4) 0.58392(4) 0.28369(3) 0.0425(2) Uani 1 1 d . . . . .
P2 P 0.41249(8) 0.54688(7) 0.17094(5) 0.0404(2) Uani 1 1 d . . . . .
S2 S 0.20772(10) 0.33070(8) 0.60687(6) 0.0557(3) Uani 1 1 d . . . . .
P1 P 0.20056(9) 0.63807(8) 0.27824(6) 0.0494(3) Uani 1 1 d . . . . .
P3 P 0.93311(10) 1.07010(9) 0.30654(7) 0.0581(3) Uani 1 1 d . . . . .
S1 S 0.69286(13) 0.87104(11) 0.59662(8) 0.0869(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5261(3) 1.0090(2) 0.25770(18) 0.0819(7) Uani 0.5 1 d . . P . .
O1 O 0.3244(2) 0.7021(2) 0.13032(16) 0.0489(6) Uani 1 1 d . . . . .
Cl1 Cl 0.6069(4) 1.0370(3) 0.1009(2) 0.1107(11) Uani 0.5 1 d . . P . .
N2 N 0.3026(3) 0.4861(2) 0.37550(18) 0.0415(6) Uani 1 1 d . . . . .
N1 N 0.4755(3) 0.6809(2) 0.37180(18) 0.0425(6) Uani 1 1 d . . . . .
F1 F 0.8891(3) 1.0632(3) 0.21634(19) 0.0926(10) Uani 1 1 d . . . . .
F2 F 0.9757(4) 1.0750(3) 0.39763(19) 0.0997(11) Uani 1 1 d . . . . .
F3 F 0.8097(3) 0.9784(4) 0.3189(3) 0.1276(17) Uani 1 1 d . . . . .
C4 C 0.4556(3) 0.6410(3) 0.4434(2) 0.0394(7) Uani 1 1 d . . . . .
C34 C 0.3096(3) 0.5333(3) 0.0862(2) 0.0426(7) Uani 1 1 d . . . . .
C5 C 0.3628(3) 0.5355(3) 0.4461(2) 0.0389(7) Uani 1 1 d . . . . .
F4 F 0.9815(4) 0.9838(3) 0.2858(3) 0.1134(13) Uani 1 1 d . . . . .
C7 C 0.2415(3) 0.3881(3) 0.5174(2) 0.0435(8) Uani 1 1 d . . . . .
C6 C 0.3376(3) 0.4905(3) 0.5180(2) 0.0410(7) Uani 1 1 d . . . . .
C45 C 0.5549(3) 0.6481(3) 0.1470(2) 0.0447(8) Uani 1 1 d . . . . .
C3 C 0.5218(3) 0.6978(3) 0.5140(2) 0.0447(8) Uani 1 1 d . . . . .
C8 C 0.1805(3) 0.3386(3) 0.4463(2) 0.0489(8) Uani 1 1 d . . . . .
H8 H 0.116770 0.270711 0.444041 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2685(3) 0.6114(3) 0.0775(2) 0.0454(8) Uani 1 1 d . . . . .
C35 C 0.2640(3) 0.4442(3) 0.0316(2) 0.0504(9) Uani 1 1 d . . . . .
H35 H 0.290903 0.390302 0.035358 0.061 Uiso 1 1 calc R U . . .
F5 F 1.0600(4) 1.1581(4) 0.2916(3) 0.1360(19) Uani 1 1 d . . . . .
C10 C 0.4071(4) 0.5486(3) 0.5879(2) 0.0495(8) Uani 1 1 d . . . . .
H10 H 0.391991 0.517747 0.636359 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2144(3) 0.3905(3) 0.3777(2) 0.0483(8) Uani 1 1 d . . . . .
H9 H 0.171710 0.355288 0.329724 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4951(4) 0.6480(3) 0.5855(2) 0.0536(9) Uani 1 1 d . . . . .
H11 H 0.539463 0.684665 0.632663 0.064 Uiso 1 1 calc R U . . .
C39 C 0.4321(4) 0.4232(3) 0.1636(2) 0.0469(8) Uani 1 1 d . . . . .
C2 C 0.6122(3) 0.8023(3) 0.5094(3) 0.0508(9) Uani 1 1 d . . . . .
C46 C 0.5701(4) 0.6988(3) 0.0785(3) 0.0567(10) Uani 1 1 d . . . . .
H46 H 0.506151 0.678567 0.039772 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5609(3) 0.7784(3) 0.3694(2) 0.0510(9) Uani 1 1 d . . . . .
H13 H 0.575705 0.806896 0.320049 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6300(3) 0.8413(3) 0.4364(2) 0.0508(9) Uani 1 1 d . . . . .
H12 H 0.688561 0.910230 0.431347 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2628(4) 0.7632(3) 0.1506(3) 0.0547(9) Uani 1 1 d . . . . .
C38 C 0.1821(4) 0.6020(4) 0.0189(2) 0.0558(9) Uani 1 1 d . . . . .
H38 H 0.154639 0.655488 0.014910 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0527(4) 0.5326(4) 0.2528(3) 0.0589(10) Uani 1 1 d . . . . .
C37 C 0.1371(4) 0.5122(4) -0.0338(3) 0.0632(11) Uani 1 1 d . . . . .
H37 H 0.077647 0.504045 -0.073554 0.076 Uiso 1 1 calc R U . . .
C50 C 0.6516(4) 0.6783(4) 0.2030(3) 0.0622(11) Uani 1 1 d . . . . .
H50 H 0.641857 0.645046 0.250553 0.075 Uiso 1 1 calc R U . . .
C27 C 0.2044(4) 0.7467(3) 0.2189(3) 0.0542(9) Uani 1 1 d . . . . .
C40 C 0.5260(4) 0.4131(4) 0.1289(3) 0.0578(10) Uani 1 1 d . . . . .
H40 H 0.583270 0.471857 0.107038 0.069 Uiso 1 1 calc R U . . .
C16 C 0.0428(4) 0.4348(4) 0.2208(3) 0.0642(11) Uani 1 1 d . . . . .
H16 H 0.112023 0.427054 0.208548 0.077 Uiso 1 1 calc R U . . .
F6 F 0.8884(8) 1.1562(5) 0.3270(3) 0.183(3) Uani 1 1 d . . . . .
C36 C 0.1785(4) 0.4353(4) -0.0284(3) 0.0627(11) Uani 1 1 d . . . . .
H36 H 0.149162 0.375738 -0.065484 0.075 Uiso 1 1 calc R U . . .
C44 C 0.3497(5) 0.3362(4) 0.1959(3) 0.0674(12) Uani 1 1 d . . . . .
H44 H 0.286403 0.342487 0.220415 0.081 Uiso 1 1 calc R U . . .
C29 C 0.2709(5) 0.8457(4) 0.1050(3) 0.0700(12) Uani 1 1 d . . . . .
H29 H 0.312697 0.856735 0.059313 0.084 Uiso 1 1 calc R U . . .
C32 C 0.1506(5) 0.8135(4) 0.2397(3) 0.0714(12) Uani 1 1 d . . . . .
H32 H 0.109753 0.803413 0.285739 0.086 Uiso 1 1 calc R U . . .
C1 C 0.8064(4) 0.9898(4) 0.5656(4) 0.0753(14) Uani 1 1 d . . . . .
H1A H 0.769793 1.030258 0.539130 0.113 Uiso 1 1 calc R U . . .
H1B H 0.853994 0.970923 0.529564 0.113 Uiso 1 1 calc R U . . .
H1C H 0.856988 1.032447 0.611291 0.113 Uiso 1 1 calc R U . . .
C21 C 0.1977(4) 0.6875(4) 0.3800(3) 0.0653(12) Uani 1 1 d . . . . .
C47 C 0.6789(5) 0.7794(4) 0.0664(3) 0.0730(13) Uani 1 1 d . . . . .
H47 H 0.687538 0.815057 0.020077 0.088 Uiso 1 1 calc R U . . .
C48 C 0.7741(5) 0.8080(4) 0.1207(4) 0.0820(17) Uani 1 1 d . . . . .
H48 H 0.848150 0.862425 0.111717 0.098 Uiso 1 1 calc R U . . .
C14 C 0.0821(4) 0.2062(4) 0.5798(3) 0.0677(12) Uani 1 1 d . . . . .
H14A H 0.107128 0.159895 0.548332 0.101 Uiso 1 1 calc R U . . .
H14B H 0.021532 0.218694 0.549294 0.101 Uiso 1 1 calc R U . . .
H14C H 0.049864 0.172651 0.627072 0.101 Uiso 1 1 calc R U . . .
C41 C 0.5361(5) 0.3179(5) 0.1263(4) 0.0775(14) Uani 1 1 d . . . . .
H41 H 0.600034 0.311857 0.102432 0.093 Uiso 1 1 calc R U . . .
C49 C 0.7602(4) 0.7555(5) 0.1898(3) 0.0773(15) Uani 1 1 d . . . . .
H49 H 0.825478 0.773190 0.227179 0.093 Uiso 1 1 calc R U . . .
C22 C 0.2900(5) 0.7874(5) 0.4085(3) 0.0757(14) Uani 1 1 d . . . . .
H22 H 0.340546 0.832714 0.373836 0.091 Uiso 1 1 calc R U . . .
C30 C 0.2186(6) 0.9101(5) 0.1265(4) 0.0866(16) Uani 1 1 d . . . . .
H30 H 0.224420 0.966242 0.095699 0.104 Uiso 1 1 calc R U . . .
C31 C 0.1561(6) 0.8943(5) 0.1937(4) 0.0875(17) Uani 1 1 d . . . . .
H31 H 0.118053 0.938108 0.207641 0.105 Uiso 1 1 calc R U . . .
C42 C 0.4515(6) 0.2298(5) 0.1591(3) 0.0816(16) Uani 1 1 d . . . . .
H42 H 0.459103 0.164961 0.157783 0.098 Uiso 1 1 calc R U . . .
C17 C -0.0684(5) 0.3471(4) 0.2063(4) 0.0780(14) Uani 1 1 d . . . . .
H17 H -0.073821 0.280711 0.186040 0.094 Uiso 1 1 calc R U . . .
C43 C 0.3584(6) 0.2384(4) 0.1929(3) 0.0814(15) Uani 1 1 d . . . . .
H43 H 0.300416 0.179301 0.214021 0.098 Uiso 1 1 calc R U . . .
C20 C -0.0522(5) 0.5430(6) 0.2664(4) 0.0918(19) Uani 1 1 d . . . . .
H20 H -0.048665 0.609339 0.285182 0.110 Uiso 1 1 calc R U . . .
C23 C 0.3036(7) 0.8166(7) 0.4886(4) 0.102(2) Uani 1 1 d . . . . .
H23 H 0.364980 0.882437 0.507761 0.123 Uiso 1 1 calc R U . . .
C18 C -0.1679(5) 0.3606(6) 0.2223(4) 0.0932(19) Uani 1 1 d . . . . .
H18 H -0.242957 0.302755 0.212519 0.112 Uiso 1 1 calc R U . . .
C19 C -0.1607(5) 0.4569(6) 0.2525(5) 0.106(2) Uani 1 1 d . . . . .
H19 H -0.230547 0.464081 0.263856 0.127 Uiso 1 1 calc R U . . .
C24 C 0.2344(10) 0.7562(10) 0.5390(4) 0.130(4) Uani 1 1 d . . . . .
H24 H 0.244527 0.780254 0.592704 0.156 Uiso 1 1 calc R U . . .
C26 C 0.1274(7) 0.6236(7) 0.4320(4) 0.101(2) Uani 1 1 d . . . . .
H26 H 0.066060 0.557215 0.413843 0.122 Uiso 1 1 calc R U . . .
C25 C 0.1463(12) 0.6565(10) 0.5127(5) 0.144(4) Uani 1 1 d . . . . .
H25 H 0.099407 0.611300 0.548872 0.173 Uiso 1 1 calc R U . . .
C01X C 0.5986(8) 0.9729(9) 0.1800(8) 0.077(3) Uani 0.5 1 d . . P . .
H01A H 0.679399 0.986086 0.200282 0.093 Uiso 0.5 1 calc R U P . .
H01B H 0.555362 0.896315 0.165202 0.093 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2110(9) . ?
Cu1 P1 2.2864(11) . ?
Cu1 N2 2.069(3) . ?
Cu1 N1 2.062(3) . ?
P2 C34 1.824(4) . ?
P2 C45 1.822(4) . ?
P2 C39 1.828(4) . ?
S2 C7 1.744(4) . ?
S2 C14 1.794(4) . ?
P1 C15 1.817(4) . ?
P1 C27 1.842(5) . ?
P1 C21 1.837(4) . ?
P3 F1 1.587(3) . ?
P3 F2 1.601(3) . ?
P3 F3 1.562(4) . ?
P3 F4 1.578(4) . ?
P3 F5 1.581(4) . ?
P3 F6 1.543(4) . ?
S1 C2 1.737(4) . ?
S1 C1 1.789(5) . ?
Cl2 C01X 1.798(12) . ?
O1 C33 1.400(5) . ?
O1 C28 1.398(5) . ?
Cl1 C01X 1.636(13) . ?
N2 C5 1.366(5) . ?
N2 C9 1.324(5) . ?
N1 C4 1.356(5) . ?
N1 C13 1.329(5) . ?
C4 C5 1.440(5) . ?
C4 C3 1.413(5) . ?
C34 C33 1.386(5) . ?
C34 C35 1.397(5) . ?
C5 C6 1.393(5) . ?
C7 C6 1.422(5) . ?
C7 C8 1.376(6) . ?
C6 C10 1.423(5) . ?
C45 C46 1.372(6) . ?
C45 C50 1.395(6) . ?
C3 C11 1.417(6) . ?
C3 C2 1.424(5) . ?
C8 H8 0.9400 . ?
C8 C9 1.394(5) . ?
C33 C38 1.385(6) . ?
C35 H35 0.9400 . ?
C35 C36 1.395(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.359(6) . ?
C9 H9 0.9400 . ?
C11 H11 0.9400 . ?
C39 C40 1.385(6) . ?
C39 C44 1.378(6) . ?
C2 C12 1.372(6) . ?
C46 H46 0.9400 . ?
C46 C47 1.380(6) . ?
C13 H13 0.9400 . ?
C13 C12 1.404(6) . ?
C12 H12 0.9400 . ?
C28 C27 1.379(6) . ?
C28 C29 1.387(6) . ?
C38 H38 0.9400 . ?
C38 C37 1.385(6) . ?
C15 C16 1.387(7) . ?
C15 C20 1.396(6) . ?
C37 H37 0.9400 . ?
C37 C36 1.367(7) . ?
C50 H50 0.9400 . ?
C50 C49 1.364(7) . ?
C27 C32 1.390(6) . ?
C40 H40 0.9400 . ?
C40 C41 1.375(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.405(7) . ?
C36 H36 0.9400 . ?
C44 H44 0.9400 . ?
C44 C43 1.401(7) . ?
C29 H29 0.9400 . ?
C29 C30 1.351(7) . ?
C32 H32 0.9400 . ?
C32 C31 1.379(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C21 C22 1.419(8) . ?
C21 C26 1.358(8) . ?
C47 H47 0.9400 . ?
C47 C48 1.366(9) . ?
C48 H48 0.9400 . ?
C48 C49 1.396(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C41 H41 0.9400 . ?
C41 C42 1.402(9) . ?
C49 H49 0.9400 . ?
C22 H22 0.9400 . ?
C22 C23 1.383(8) . ?
C30 H30 0.9400 . ?
C30 C31 1.389(9) . ?
C31 H31 0.9400 . ?
C42 H42 0.9400 . ?
C42 C43 1.361(9) . ?
C17 H17 0.9400 . ?
C17 C18 1.361(9) . ?
C43 H43 0.9400 . ?
C20 H20 0.9400 . ?
C20 C19 1.374(9) . ?
C23 H23 0.9400 . ?
C23 C24 1.313(13) . ?
C18 H18 0.9400 . ?
C18 C19 1.370(10) . ?
C19 H19 0.9400 . ?
C24 H24 0.9400 . ?
C24 C25 1.389(14) . ?
C26 H26 0.9400 . ?
C26 C25 1.400(10) . ?
C25 H25 0.9400 . ?
C01X H01A 0.9800 . ?
C01X H01B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 117.90(4) . . ?
N2 Cu1 P2 125.84(9) . . ?
N2 Cu1 P1 99.93(9) . . ?
N1 Cu1 P2 119.35(8) . . ?
N1 Cu1 P1 106.51(9) . . ?
N1 Cu1 N2 80.29(12) . . ?
C34 P2 Cu1 112.79(11) . . ?
C34 P2 C39 104.18(17) . . ?
C45 P2 Cu1 114.21(12) . . ?
C45 P2 C34 104.60(17) . . ?
C45 P2 C39 104.20(17) . . ?
C39 P2 Cu1 115.67(12) . . ?
C7 S2 C14 103.6(2) . . ?
C15 P1 Cu1 115.11(15) . . ?
C15 P1 C27 104.0(2) . . ?
C15 P1 C21 105.2(2) . . ?
C27 P1 Cu1 122.14(14) . . ?
C21 P1 Cu1 104.71(15) . . ?
C21 P1 C27 104.0(2) . . ?
F1 P3 F2 179.0(2) . . ?
F3 P3 F1 88.4(2) . . ?
F3 P3 F2 90.6(2) . . ?
F3 P3 F4 89.1(3) . . ?
F3 P3 F5 176.7(3) . . ?
F4 P3 F1 89.5(2) . . ?
F4 P3 F2 90.2(2) . . ?
F4 P3 F5 87.8(3) . . ?
F5 P3 F1 90.7(2) . . ?
F5 P3 F2 90.2(2) . . ?
F6 P3 F1 90.8(3) . . ?
F6 P3 F2 89.5(3) . . ?
F6 P3 F3 92.0(4) . . ?
F6 P3 F4 178.9(4) . . ?
F6 P3 F5 91.1(4) . . ?
C2 S1 C1 104.3(2) . . ?
C28 O1 C33 119.4(3) . . ?
C5 N2 Cu1 112.9(2) . . ?
C9 N2 Cu1 130.0(3) . . ?
C9 N2 C5 116.5(3) . . ?
C4 N1 Cu1 112.7(2) . . ?
C13 N1 Cu1 129.4(3) . . ?
C13 N1 C4 117.4(3) . . ?
N1 C4 C5 117.4(3) . . ?
N1 C4 C3 123.1(3) . . ?
C3 C4 C5 119.6(3) . . ?
C33 C34 P2 119.0(3) . . ?
C33 C34 C35 117.9(4) . . ?
C35 C34 P2 123.0(3) . . ?
N2 C5 C4 116.0(3) . . ?
N2 C5 C6 123.9(3) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C7 S2 118.2(3) . . ?
C8 C7 S2 123.2(3) . . ?
C8 C7 C6 118.5(3) . . ?
C5 C6 C7 117.5(3) . . ?
C5 C6 C10 119.2(3) . . ?
C7 C6 C10 123.3(3) . . ?
C46 C45 P2 123.4(3) . . ?
C46 C45 C50 118.8(4) . . ?
C50 C45 P2 117.7(3) . . ?
C4 C3 C11 118.5(3) . . ?
C4 C3 C2 118.2(4) . . ?
C11 C3 C2 123.3(4) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C34 C33 O1 114.9(3) . . ?
C38 C33 O1 122.7(4) . . ?
C38 C33 C34 122.3(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C6 C10 H10 119.6 . . ?
C11 C10 C6 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
N2 C9 C8 124.4(3) . . ?
N2 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C3 C11 H11 119.1 . . ?
C10 C11 C3 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
C40 C39 P2 123.6(3) . . ?
C44 C39 P2 117.7(3) . . ?
C44 C39 C40 118.7(4) . . ?
C3 C2 S1 117.7(3) . . ?
C12 C2 S1 124.6(3) . . ?
C12 C2 C3 117.7(3) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
N1 C13 H13 118.2 . . ?
N1 C13 C12 123.6(4) . . ?
C12 C13 H13 118.2 . . ?
C2 C12 C13 120.1(3) . . ?
C2 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C27 C28 O1 119.7(4) . . ?
C27 C28 C29 121.3(4) . . ?
C29 C28 O1 118.7(4) . . ?
C33 C38 H38 120.6 . . ?
C33 C38 C37 118.7(4) . . ?
C37 C38 H38 120.6 . . ?
C16 C15 P1 118.6(3) . . ?
C16 C15 C20 117.8(5) . . ?
C20 C15 P1 123.6(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.9(5) . . ?
C49 C50 H50 119.6 . . ?
C28 C27 P1 119.2(3) . . ?
C28 C27 C32 118.0(4) . . ?
C32 C27 P1 122.8(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(5) . . ?
C17 C16 H16 119.3 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.7 . . ?
C39 C44 H44 119.4 . . ?
C39 C44 C43 121.2(5) . . ?
C43 C44 H44 119.4 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.0(5) . . ?
C31 C32 H32 119.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C22 C21 P1 117.4(4) . . ?
C26 C21 P1 121.9(5) . . ?
C26 C21 C22 119.2(5) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(4) . . ?
C49 C48 H48 120.4 . . ?
S2 C14 H14A 109.5 . . ?
S2 C14 H14B 109.5 . . ?
S2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(5) . . ?
C42 C41 H41 119.9 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 H22 120.8 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 119.3(5) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(5) . . ?
C43 C42 H42 120.1 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.5(6) . . ?
C18 C17 H17 120.8 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.5(5) . . ?
C42 C43 H43 120.3 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.9(8) . . ?
C24 C23 H23 118.6 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(5) . . ?
C19 C18 H18 119.4 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(6) . . ?
C25 C24 H24 120.2 . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.1(8) . . ?
C25 C26 H26 120.0 . . ?
C24 C25 C26 119.8(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
Cl2 C01X H01A 108.7 . . ?
Cl2 C01X H01B 108.7 . . ?
Cl1 C01X Cl2 114.3(6) . . ?
Cl1 C01X H01A 108.7 . . ?
Cl1 C01X H01B 108.7 . . ?
H01A C01X H01B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C34 C33 48.9(3) . . . . ?
Cu1 P2 C34 C35 -127.0(3) . . . . ?
Cu1 P2 C45 C46 -122.9(3) . . . . ?
Cu1 P2 C45 C50 54.2(4) . . . . ?
Cu1 P2 C39 C40 -139.6(3) . . . . ?
Cu1 P2 C39 C44 39.1(4) . . . . ?
Cu1 P1 C15 C16 -15.0(4) . . . . ?
Cu1 P1 C15 C20 162.5(5) . . . . ?
Cu1 P1 C27 C28 30.9(4) . . . . ?
Cu1 P1 C27 C32 -149.3(4) . . . . ?
Cu1 P1 C21 C22 74.1(4) . . . . ?
Cu1 P1 C21 C26 -92.0(5) . . . . ?
Cu1 N2 C5 C4 -5.6(4) . . . . ?
Cu1 N2 C5 C6 173.2(3) . . . . ?
Cu1 N2 C9 C8 -170.7(3) . . . . ?
Cu1 N1 C4 C5 6.7(4) . . . . ?
Cu1 N1 C4 C3 -173.9(3) . . . . ?
Cu1 N1 C13 C12 171.5(3) . . . . ?
P2 C34 C33 O1 8.5(4) . . . . ?
P2 C34 C33 C38 -174.0(3) . . . . ?
P2 C34 C35 C36 175.0(3) . . . . ?
P2 C45 C46 C47 176.0(3) . . . . ?
P2 C45 C50 C49 -178.4(4) . . . . ?
P2 C39 C40 C41 179.2(4) . . . . ?
P2 C39 C44 C43 -179.9(4) . . . . ?
S2 C7 C6 C5 -179.6(3) . . . . ?
S2 C7 C6 C10 -0.2(5) . . . . ?
S2 C7 C8 C9 -179.6(3) . . . . ?
P1 C15 C16 C17 174.3(4) . . . . ?
P1 C15 C20 C19 -173.9(6) . . . . ?
P1 C27 C32 C31 179.7(5) . . . . ?
P1 C21 C22 C23 -167.4(4) . . . . ?
P1 C21 C26 C25 166.0(7) . . . . ?
S1 C2 C12 C13 179.0(3) . . . . ?
O1 C33 C38 C37 176.0(4) . . . . ?
O1 C28 C27 P1 -4.1(6) . . . . ?
O1 C28 C27 C32 176.0(4) . . . . ?
O1 C28 C29 C30 -175.7(5) . . . . ?
N2 C5 C6 C7 -1.5(5) . . . . ?
N2 C5 C6 C10 179.1(3) . . . . ?
N1 C4 C5 N2 -0.8(4) . . . . ?
N1 C4 C5 C6 -179.6(3) . . . . ?
N1 C4 C3 C11 -178.9(3) . . . . ?
N1 C4 C3 C2 1.2(5) . . . . ?
N1 C13 C12 C2 0.8(6) . . . . ?
C4 N1 C13 C12 -0.2(6) . . . . ?
C4 C5 C6 C7 177.2(3) . . . . ?
C4 C5 C6 C10 -2.2(5) . . . . ?
C4 C3 C11 C10 -0.9(6) . . . . ?
C4 C3 C2 S1 -180.0(3) . . . . ?
C4 C3 C2 C12 -0.5(6) . . . . ?
C34 P2 C45 C46 0.9(4) . . . . ?
C34 P2 C45 C50 178.0(3) . . . . ?
C34 P2 C39 C40 96.1(4) . . . . ?
C34 P2 C39 C44 -85.3(4) . . . . ?
C34 C33 C38 C37 -1.3(6) . . . . ?
C34 C35 C36 C37 -1.1(6) . . . . ?
C5 N2 C9 C8 -0.2(6) . . . . ?
C5 C4 C3 C11 0.5(5) . . . . ?
C5 C4 C3 C2 -179.4(3) . . . . ?
C5 C6 C10 C11 1.9(6) . . . . ?
C7 C6 C10 C11 -177.5(4) . . . . ?
C7 C8 C9 N2 -0.2(6) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C6 C10 C11 C3 -0.3(6) . . . . ?
C45 P2 C34 C33 -75.7(3) . . . . ?
C45 P2 C34 C35 108.3(3) . . . . ?
C45 P2 C39 C40 -13.3(4) . . . . ?
C45 P2 C39 C44 165.3(4) . . . . ?
C45 C46 C47 C48 2.0(8) . . . . ?
C45 C50 C49 C48 2.5(8) . . . . ?
C3 C4 C5 N2 179.8(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C3 C2 C12 C13 -0.4(6) . . . . ?
C8 C7 C6 C5 1.0(5) . . . . ?
C8 C7 C6 C10 -179.6(4) . . . . ?
C33 O1 C28 C27 96.2(5) . . . . ?
C33 O1 C28 C29 -89.5(5) . . . . ?
C33 C34 C35 C36 -1.0(5) . . . . ?
C33 C38 C37 C36 -0.8(7) . . . . ?
C35 C34 C33 O1 -175.3(3) . . . . ?
C35 C34 C33 C38 2.2(5) . . . . ?
C9 N2 C5 C4 -177.7(3) . . . . ?
C9 N2 C5 C6 1.0(5) . . . . ?
C11 C3 C2 S1 0.1(5) . . . . ?
C11 C3 C2 C12 179.5(4) . . . . ?
C39 P2 C34 C33 175.2(3) . . . . ?
C39 P2 C34 C35 -0.8(3) . . . . ?
C39 P2 C45 C46 110.0(3) . . . . ?
C39 P2 C45 C50 -73.0(3) . . . . ?
C39 C40 C41 C42 -0.3(8) . . . . ?
C39 C44 C43 C42 1.6(9) . . . . ?
C2 C3 C11 C10 179.0(4) . . . . ?
C46 C45 C50 C49 -1.2(7) . . . . ?
C46 C47 C48 C49 -0.7(8) . . . . ?
C13 N1 C4 C5 179.7(3) . . . . ?
C13 N1 C4 C3 -0.8(5) . . . . ?
C28 O1 C33 C34 -153.3(3) . . . . ?
C28 O1 C33 C38 29.2(5) . . . . ?
C28 C27 C32 C31 -0.5(8) . . . . ?
C28 C29 C30 C31 -0.3(9) . . . . ?
C38 C37 C36 C35 2.0(7) . . . . ?
C15 P1 C27 C28 -101.5(4) . . . . ?
C15 P1 C27 C32 78.4(4) . . . . ?
C15 P1 C21 C22 -164.1(4) . . . . ?
C15 P1 C21 C26 29.7(6) . . . . ?
C15 C16 C17 C18 1.8(9) . . . . ?
C15 C20 C19 C18 -2.5(13) . . . . ?
C50 C45 C46 C47 -1.0(6) . . . . ?
C27 P1 C15 C16 121.2(4) . . . . ?
C27 P1 C15 C20 -61.3(5) . . . . ?
C27 P1 C21 C22 -55.1(4) . . . . ?
C27 P1 C21 C26 138.8(5) . . . . ?
C27 C28 C29 C30 -1.5(8) . . . . ?
C27 C32 C31 C30 -1.3(9) . . . . ?
C40 C39 C44 C43 -1.2(7) . . . . ?
C40 C41 C42 C43 0.7(9) . . . . ?
C16 C15 C20 C19 3.6(10) . . . . ?
C16 C17 C18 C19 -0.5(11) . . . . ?
C44 C39 C40 C41 0.5(7) . . . . ?
C29 C28 C27 P1 -178.3(4) . . . . ?
C29 C28 C27 C32 1.9(7) . . . . ?
C29 C30 C31 C32 1.7(10) . . . . ?
C1 S1 C2 C3 173.5(3) . . . . ?
C1 S1 C2 C12 -5.9(5) . . . . ?
C21 P1 C15 C16 -129.8(4) . . . . ?
C21 P1 C15 C20 47.7(6) . . . . ?
C21 P1 C27 C28 148.6(4) . . . . ?
C21 P1 C27 C32 -31.6(5) . . . . ?
C21 C22 C23 C24 -0.5(9) . . . . ?
C21 C26 C25 C24 2.2(14) . . . . ?
C47 C48 C49 C50 -1.5(8) . . . . ?
C14 S2 C7 C6 178.9(3) . . . . ?
C14 S2 C7 C8 -1.7(4) . . . . ?
C41 C42 C43 C44 -1.3(9) . . . . ?
C22 C21 C26 C25 0.0(11) . . . . ?
C22 C23 C24 C25 2.7(13) . . . . ?
C17 C18 C19 C20 0.9(13) . . . . ?
C20 C15 C16 C17 -3.3(8) . . . . ?
C23 C24 C25 C26 -3.5(15) . . . . ?
C26 C21 C22 C23 -0.9(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 187.2 33.2 '1 C3H6O1'
2 0.383 0.750 0.694 8.4 0.0 ?
3 0.617 0.250 0.306 8.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_isn181_250k_0m
_database_code_depnum_ccdc_archive 'CCDC 1995591'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone '
;University of Basel
Switzerland
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H44 Cu N2 O P2 S2, F6 P, 1[C3H6O1]'
_chemical_formula_sum            'C56 H50 Cu F6 N2 O2 P3 S2'
_chemical_formula_weight         1117.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8656(5)
_cell_length_b                   13.1450(5)
_cell_length_c                   16.3795(6)
_cell_angle_alpha                72.8760(10)
_cell_angle_beta                 84.1540(10)
_cell_angle_gamma                88.1130(10)
_cell_volume                     2633.50(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9274
_cell_measurement_temperature    250
_cell_measurement_theta_max      70.351
_cell_measurement_theta_min      2.836
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1067 before and 0.0319 after correction.
The Ratio of minimum to maximum transmission is 0.7251.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of acetone and Et2Oby solvent layering'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23439
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.344
_diffrn_reflns_theta_min         3.518
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8981
_reflns_number_total             9436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9436
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+1.4881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          
;
Olex version of squeeze had to be used to treat the solvent region. 
1 molecule of acetone has been added to all the formulae and numbers.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(P3) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Fixed Sof: F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C3(H3), C36(H36), C4(H4), C35(H35), C43(H43), C47(H47), C11(H11),
 C9(H9), C12(H12), C41(H41), C13(H13), C49(H49), C16(H16), C20(H20), C39(H39),
 C19(H19), C46(H46), C45(H45), C18(H18), C44(H44), C17(H17), C53(H53), C40(H40),
  C51(H51), C22(H22), C50(H50), C52(H52), C26(H26), C24(H24), C23(H23), C25(H25)
4.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C1AA(H1AA,H1AB,H1AC), C14(H14A,H14B,
 H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73037(2) 0.57861(2) 0.24329(2) 0.03439(8) Uani 1 1 d . . . . .
P2 P 0.66919(3) 0.74372(3) 0.18563(3) 0.03158(10) Uani 1 1 d . . . . .
P1 P 0.90749(3) 0.55995(4) 0.23424(3) 0.03507(11) Uani 1 1 d . . . . .
S1 S 0.67098(5) 0.55836(5) 0.60884(3) 0.05364(14) Uani 1 1 d . . . . .
P3 P 0.30380(4) 1.01114(6) 0.36219(4) 0.05716(16) Uani 1 1 d . U . . .
S2 S 0.62092(9) 0.25656(7) 0.09364(5) 0.1035(4) Uani 1 1 d . . . . .
O1 O 0.86500(9) 0.76961(9) 0.24962(8) 0.0333(3) Uani 1 1 d . . . . .
N1 N 0.67392(11) 0.52198(12) 0.37276(10) 0.0361(3) Uani 1 1 d . . . . .
N2 N 0.66076(12) 0.43952(13) 0.24133(10) 0.0406(3) Uani 1 1 d . . . . .
F1 F 0.38366(15) 1.00003(17) 0.43192(14) 0.0995(6) Uani 1 1 d . . . . .
C32 C 0.78762(13) 0.82660(13) 0.28323(11) 0.0319(3) Uani 1 1 d . . . . .
C33 C 0.68828(13) 0.82429(13) 0.25705(11) 0.0330(4) Uani 1 1 d . . . . .
C7 C 0.62096(14) 0.38141(14) 0.32121(12) 0.0375(4) Uani 1 1 d . . . . .
C28 C 0.93665(13) 0.72012(15) 0.30692(12) 0.0362(4) Uani 1 1 d . . . . .
C34 C 0.60912(14) 0.87751(15) 0.29312(12) 0.0400(4) Uani 1 1 d . . . . .
H34 H 0.540724 0.877981 0.277559 0.048 Uiso 1 1 calc R . . . .
C3 C 0.68532(15) 0.56209(15) 0.43692(12) 0.0392(4) Uani 1 1 d . . . . .
H3 H 0.715402 0.629882 0.424019 0.047 Uiso 1 1 calc R . . . .
C2AA C 0.65444(15) 0.50772(16) 0.52314(12) 0.0404(4) Uani 1 1 d . . . . .
C31 C 0.81254(14) 0.88110(14) 0.33948(12) 0.0352(4) Uani 1 1 d . . . . .
C6 C 0.62872(13) 0.42502(14) 0.39092(12) 0.0357(4) Uani 1 1 d . . . . .
F2 F 0.22737(16) 1.0270(2) 0.29100(16) 0.1310(9) Uani 1 1 d . . . . .
C42 C 0.53055(14) 0.76567(15) 0.17114(12) 0.0371(4) Uani 1 1 d . . . . .
C27 C 0.96910(14) 0.61844(16) 0.30509(13) 0.0400(4) Uani 1 1 d . . . . .
C48 C 0.73108(15) 0.81878(16) 0.08070(12) 0.0424(4) Uani 1 1 d . . . . .
C36 C 0.73094(15) 0.93221(15) 0.37455(13) 0.0415(4) Uani 1 1 d . . . . .
H36 H 0.744111 0.968627 0.413944 0.050 Uiso 1 1 calc R . . . .
C30 C 0.92758(14) 0.88343(16) 0.35467(13) 0.0406(4) Uani 1 1 d . . . . .
C8 C 0.57754(16) 0.27978(15) 0.33702(14) 0.0451(4) Uani 1 1 d . . . . .
C4 C 0.60879(16) 0.40879(17) 0.54117(13) 0.0465(5) Uani 1 1 d . . . . .
H4 H 0.587376 0.370596 0.598299 0.056 Uiso 1 1 calc R . . . .
C29 C 0.97090(14) 0.77252(17) 0.36132(13) 0.0417(4) Uani 1 1 d . . . . .
C5 C 0.59437(15) 0.36542(16) 0.47515(13) 0.0423(4) Uani 1 1 d . . . . .
C35 C 0.63068(15) 0.92970(16) 0.35176(13) 0.0444(4) Uani 1 1 d . . . . .
H35 H 0.576262 0.963897 0.376392 0.053 Uiso 1 1 calc R . . . .
C15 C 0.95821(16) 0.42356(16) 0.26550(13) 0.0434(4) Uani 1 1 d . . . . .
C21 C 0.97605(15) 0.62208(16) 0.12926(13) 0.0433(4) Uani 1 1 d . . . . .
C43 C 0.45975(16) 0.68765(18) 0.21672(14) 0.0501(5) Uani 1 1 d . . . . .
H43 H 0.483686 0.621101 0.249093 0.060 Uiso 1 1 calc R . . . .
C47 C 0.49351(16) 0.86209(17) 0.12053(15) 0.0493(5) Uani 1 1 d . . . . .
H47 H 0.541076 0.914895 0.088047 0.059 Uiso 1 1 calc R . . . .
C38 C 0.94284(17) 0.91806(18) 0.43373(15) 0.0506(5) Uani 1 1 d . . . . .
H38A H 0.911876 0.987868 0.427679 0.076 Uiso 1 1 calc GR . . . .
H38B H 1.016927 0.921102 0.439308 0.076 Uiso 1 1 calc GR . . . .
H38C H 0.909418 0.867241 0.484456 0.076 Uiso 1 1 calc GR . . . .
C11 C 0.65878(18) 0.39705(18) 0.17775(14) 0.0518(5) Uani 1 1 d . . . . .
H11 H 0.686714 0.436648 0.122680 0.062 Uiso 1 1 calc R . . . .
C9 C 0.57581(19) 0.23820(18) 0.26792(16) 0.0558(5) Uani 1 1 d . . . . .
H9 H 0.546369 0.170946 0.276332 0.067 Uiso 1 1 calc R . . . .
C12 C 0.54022(19) 0.22250(17) 0.42347(15) 0.0563(6) Uani 1 1 d . . . . .
H12 H 0.509123 0.155489 0.434449 0.068 Uiso 1 1 calc R . . . .
C37 C 0.98332(18) 0.9632(2) 0.27417(15) 0.0573(6) Uani 1 1 d . . . . .
H37A H 0.975488 0.940193 0.224040 0.086 Uiso 1 1 calc GR . . . .
H37B H 1.056963 0.966091 0.281379 0.086 Uiso 1 1 calc GR . . . .
H37C H 0.952441 1.033285 0.266643 0.086 Uiso 1 1 calc GR . . . .
C41 C 1.04227(19) 0.5681(2) 0.36125(17) 0.0599(6) Uani 1 1 d . . . . .
H41 H 1.066571 0.499609 0.362234 0.072 Uiso 1 1 calc R . . . .
C13 C 0.54874(19) 0.26245(18) 0.48875(15) 0.0554(5) Uani 1 1 d . . . . .
H13 H 0.524416 0.222436 0.544721 0.067 Uiso 1 1 calc R . . . .
C49 C 0.79790(19) 0.9027(2) 0.06633(16) 0.0635(6) Uani 1 1 d . . . . .
H49 H 0.812458 0.927348 0.112302 0.076 Uiso 1 1 calc R . . . .
C16 C 0.89867(18) 0.34745(18) 0.32764(17) 0.0575(6) Uani 1 1 d . . . . .
H16 H 0.832944 0.366374 0.349631 0.069 Uiso 1 1 calc R . . . .
C10 C 0.6172(2) 0.29585(19) 0.18778(16) 0.0592(6) Uani 1 1 d . . . . .
C20 C 1.05505(19) 0.3946(2) 0.23314(15) 0.0569(6) Uani 1 1 d . . . . .
H20 H 1.096581 0.445219 0.190968 0.068 Uiso 1 1 calc R . . . .
C39 C 1.04365(18) 0.7188(2) 0.41637(17) 0.0614(6) Uani 1 1 d . . . . .
H39 H 1.068879 0.750974 0.454609 0.074 Uiso 1 1 calc R . . . .
C19 C 1.0905(2) 0.2896(2) 0.26357(18) 0.0666(7) Uani 1 1 d . . . . .
H19 H 1.155900 0.269901 0.241661 0.080 Uiso 1 1 calc R . . . .
C46 C 0.38747(18) 0.8806(2) 0.11773(18) 0.0630(6) Uani 1 1 d . . . . .
H46 H 0.362987 0.945624 0.083148 0.076 Uiso 1 1 calc R . . . .
C45 C 0.31784(18) 0.8038(2) 0.16567(19) 0.0699(7) Uani 1 1 d . . . . .
H45 H 0.245680 0.817179 0.164853 0.084 Uiso 1 1 calc R . . . .
C18 C 1.0302(2) 0.2155(2) 0.32521(19) 0.0672(7) Uani 1 1 d . . . . .
H18 H 1.054527 0.145134 0.345125 0.081 Uiso 1 1 calc R . . . .
C44 C 0.35274(18) 0.7077(2) 0.21466(19) 0.0697(7) Uani 1 1 d . . . . .
H44 H 0.304559 0.655415 0.246878 0.084 Uiso 1 1 calc R . . . .
C1AA C 0.7424(2) 0.6791(2) 0.55969(17) 0.0702(7) Uani 1 1 d . . . . .
H1AA H 0.701739 0.727466 0.517963 0.105 Uiso 1 1 calc GR . . . .
H1AB H 0.808119 0.663254 0.531150 0.105 Uiso 1 1 calc GR . . . .
H1AC H 0.756201 0.711929 0.603314 0.105 Uiso 1 1 calc GR . . . .
C17 C 0.9345(2) 0.2433(2) 0.3581(2) 0.0693(7) Uani 1 1 d . . . . .
H17 H 0.893687 0.192532 0.400739 0.083 Uiso 1 1 calc R . . . .
C53 C 0.7086(2) 0.7861(2) 0.01083(15) 0.0691(7) Uani 1 1 d . . . . .
H53 H 0.662816 0.728828 0.019422 0.083 Uiso 1 1 calc R . . . .
C40 C 1.0792(2) 0.6188(2) 0.41550(19) 0.0744(8) Uani 1 1 d . . . . .
H40 H 1.129270 0.584600 0.452397 0.089 Uiso 1 1 calc R . . . .
F3 F 0.3841(6) 1.0693(8) 0.2944(5) 0.144(3) Uani 0.5 1 d . U P A 1
C51 C 0.8215(2) 0.9187(3) -0.08332(18) 0.0848(10) Uani 1 1 d . . . . .
H51 H 0.853167 0.952181 -0.138689 0.102 Uiso 1 1 calc R . . . .
C22 C 0.9354(2) 0.6130(3) 0.05869(17) 0.0837(9) Uani 1 1 d . . . . .
H22 H 0.872277 0.576195 0.064872 0.100 Uiso 1 1 calc R . . . .
F4 F 0.3493(5) 0.8995(6) 0.3522(5) 0.111(2) Uani 0.5 1 d . U P A 1
C50 C 0.8444(2) 0.9516(3) -0.0161(2) 0.0845(10) Uani 1 1 d . . . . .
H50 H 0.891768 1.007730 -0.025203 0.101 Uiso 1 1 calc R . . . .
C52 C 0.7531(3) 0.8373(3) -0.07124(17) 0.0870(10) Uani 1 1 d . . . . .
H52 H 0.736137 0.816071 -0.118271 0.104 Uiso 1 1 calc R . . . .
C26 C 1.0664(3) 0.6795(3) 0.1175(2) 0.0889(10) Uani 1 1 d . . . . .
H26 H 1.095058 0.688864 0.165337 0.107 Uiso 1 1 calc R . . . .
C24 C 1.0740(3) 0.7121(3) -0.0337(2) 0.0922(10) Uani 1 1 d . . . . .
H24 H 1.107240 0.742334 -0.089126 0.111 Uiso 1 1 calc R . . . .
C23 C 0.9858(3) 0.6574(4) -0.02288(19) 0.1072(13) Uani 1 1 d . . . . .
H23 H 0.957203 0.648752 -0.070971 0.129 Uiso 1 1 calc R . . . .
C25 C 1.1157(3) 0.7239(3) 0.0362(2) 0.1139(14) Uani 1 1 d . . . . .
H25 H 1.178048 0.762136 0.029191 0.137 Uiso 1 1 calc R . . . .
F5 F 0.2274(5) 0.9369(7) 0.4410(4) 0.1216(19) Uani 0.5 1 d . U P A 1
F6 F 0.2574(7) 1.1059(6) 0.3899(6) 0.122(2) Uani 0.5 1 d . U P A 1
C14 C 0.5556(5) 0.1371(3) 0.1250(2) 0.150(2) Uani 1 1 d . . . . .
H14A H 0.543820 0.116010 0.074738 0.225 Uiso 1 1 calc GR . . . .
H14B H 0.488999 0.144769 0.156213 0.225 Uiso 1 1 calc GR . . . .
H14C H 0.597168 0.083158 0.161816 0.225 Uiso 1 1 calc GR . . . .
F7 F 0.3219(7) 1.1411(4) 0.3304(6) 0.136(2) Uani 0.5 1 d . U P A 2
F8 F 0.2874(8) 0.8976(5) 0.3807(7) 0.165(3) Uani 0.5 1 d . U P A 2
F9 F 0.2089(4) 1.0276(11) 0.4186(4) 0.150(3) Uani 0.5 1 d . U P A 2
F10 F 0.3990(5) 1.0087(8) 0.2943(6) 0.132(3) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2481(5) . ?
Cu1 P1 2.2782(5) . ?
Cu1 N1 2.0906(15) . ?
Cu1 N2 2.0723(16) . ?
P2 C33 1.8319(18) . ?
P2 C42 1.8257(18) . ?
P2 C48 1.8263(19) . ?
P1 C27 1.8220(19) . ?
P1 C15 1.8311(19) . ?
P1 C21 1.820(2) . ?
S1 C2AA 1.755(2) . ?
S1 C1AA 1.790(3) . ?
P3 F1 1.5851(17) . ?
P3 F2 1.5643(19) . ?
P3 F3 1.485(5) . ?
P3 F4 1.609(5) . ?
P3 F5 1.627(5) . ?
P3 F6 1.530(4) . ?
P3 F7 1.650(5) . ?
P3 F8 1.452(6) . ?
P3 F9 1.504(4) . ?
P3 F10 1.574(6) . ?
S2 C10 1.760(2) . ?
S2 C14 1.720(3) . ?
O1 C32 1.392(2) . ?
O1 C28 1.390(2) . ?
N1 C3 1.329(2) . ?
N1 C6 1.357(2) . ?
N2 C7 1.363(2) . ?
N2 C11 1.321(3) . ?
C32 C33 1.393(2) . ?
C32 C31 1.389(2) . ?
C33 C34 1.396(2) . ?
C7 C6 1.433(3) . ?
C7 C8 1.407(3) . ?
C28 C27 1.395(3) . ?
C28 C29 1.387(3) . ?
C34 C35 1.387(3) . ?
C3 C2AA 1.405(3) . ?
C2AA C4 1.383(3) . ?
C31 C36 1.393(3) . ?
C31 C30 1.528(2) . ?
C6 C5 1.405(3) . ?
C42 C43 1.382(3) . ?
C42 C47 1.394(3) . ?
C27 C41 1.395(3) . ?
C48 C49 1.371(3) . ?
C48 C53 1.394(3) . ?
C36 C35 1.383(3) . ?
C30 C29 1.521(3) . ?
C30 C38 1.525(3) . ?
C30 C37 1.547(3) . ?
C8 C9 1.397(3) . ?
C8 C12 1.435(3) . ?
C4 C5 1.393(3) . ?
C29 C39 1.393(3) . ?
C5 C13 1.440(3) . ?
C15 C16 1.384(3) . ?
C15 C20 1.390(3) . ?
C21 C22 1.354(3) . ?
C21 C26 1.373(3) . ?
C43 C44 1.395(3) . ?
C47 C46 1.381(3) . ?
C11 C10 1.408(3) . ?
C9 C10 1.371(3) . ?
C12 C13 1.338(3) . ?
C41 C40 1.383(3) . ?
C49 C50 1.395(4) . ?
C16 C17 1.392(3) . ?
C20 C19 1.399(3) . ?
C39 C40 1.380(4) . ?
C19 C18 1.372(4) . ?
C46 C45 1.374(4) . ?
C45 C44 1.370(4) . ?
C18 C17 1.375(4) . ?
C53 C52 1.387(4) . ?
C51 C50 1.357(5) . ?
C51 C52 1.364(5) . ?
C22 C23 1.391(4) . ?
C26 C25 1.381(4) . ?
C24 C23 1.332(5) . ?
C24 C25 1.364(5) . ?

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
P2 Cu1 P1 116.068(19) . . ?
N1 Cu1 P2 110.13(4) . . ?
N1 Cu1 P1 107.78(4) . . ?
N2 Cu1 P2 125.01(5) . . ?
N2 Cu1 P1 110.19(5) . . ?
N2 Cu1 N1 80.92(6) . . ?
C33 P2 Cu1 108.78(6) . . ?
C42 P2 Cu1 120.42(6) . . ?
C42 P2 C33 101.44(8) . . ?
C42 P2 C48 102.12(9) . . ?
C48 P2 Cu1 116.90(6) . . ?
C48 P2 C33 105.22(9) . . ?
C27 P1 Cu1 113.22(6) . . ?
C27 P1 C15 101.68(9) . . ?
C15 P1 Cu1 116.50(7) . . ?
C21 P1 Cu1 115.65(7) . . ?
C21 P1 C27 103.42(9) . . ?
C21 P1 C15 104.62(9) . . ?
C2AA S1 C1AA 104.10(11) . . ?
F1 P3 F4 86.8(2) . . ?
F1 P3 F5 85.2(3) . . ?
F1 P3 F7 89.5(2) . . ?
F2 P3 F1 177.40(15) . . ?
F2 P3 F4 94.5(2) . . ?
F2 P3 F5 97.1(3) . . ?
F2 P3 F7 88.1(3) . . ?
F2 P3 F10 89.9(3) . . ?
F3 P3 F1 89.7(3) . . ?
F3 P3 F2 88.1(3) . . ?
F3 P3 F4 90.3(5) . . ?
F3 P3 F5 172.8(5) . . ?
F3 P3 F6 98.4(5) . . ?
F4 P3 F5 84.4(4) . . ?
F6 P3 F1 86.6(2) . . ?
F6 P3 F2 92.4(2) . . ?
F6 P3 F4 169.1(4) . . ?
F6 P3 F5 86.5(4) . . ?
F8 P3 F1 95.2(3) . . ?
F8 P3 F2 87.1(3) . . ?
F8 P3 F7 174.0(5) . . ?
F8 P3 F9 94.5(6) . . ?
F8 P3 F10 91.5(5) . . ?
F9 P3 F1 95.5(3) . . ?
F9 P3 F2 85.4(3) . . ?
F9 P3 F7 88.7(5) . . ?
F9 P3 F10 172.2(5) . . ?
F10 P3 F1 88.9(3) . . ?
F10 P3 F7 84.9(4) . . ?
C14 S2 C10 104.52(15) . . ?
C28 O1 C32 113.98(13) . . ?
C3 N1 Cu1 129.46(12) . . ?
C3 N1 C6 118.73(16) . . ?
C6 N1 Cu1 111.46(12) . . ?
C7 N2 Cu1 111.85(12) . . ?
C11 N2 Cu1 129.90(14) . . ?
C11 N2 C7 117.91(17) . . ?
O1 C32 C33 116.17(15) . . ?
C31 C32 O1 119.54(15) . . ?
C31 C32 C33 124.29(16) . . ?
C32 C33 P2 118.05(13) . . ?
C32 C33 C34 116.66(16) . . ?
C34 C33 P2 125.09(14) . . ?
N2 C7 C6 117.78(16) . . ?
N2 C7 C8 122.15(18) . . ?
C8 C7 C6 120.01(17) . . ?
O1 C28 C27 116.02(16) . . ?
C29 C28 O1 119.58(16) . . ?
C29 C28 C27 124.41(17) . . ?
C35 C34 C33 120.47(17) . . ?
N1 C3 C2AA 122.94(17) . . ?
C3 C2AA S1 123.58(15) . . ?
C4 C2AA S1 118.43(15) . . ?
C4 C2AA C3 117.99(18) . . ?
C32 C31 C36 117.04(16) . . ?
C32 C31 C30 117.16(16) . . ?
C36 C31 C30 125.75(17) . . ?
N1 C6 C7 117.79(16) . . ?
N1 C6 C5 122.27(17) . . ?
C5 C6 C7 119.87(17) . . ?
C43 C42 P2 119.03(15) . . ?
C43 C42 C47 119.10(18) . . ?
C47 C42 P2 121.68(15) . . ?
C28 C27 P1 117.47(14) . . ?
C28 C27 C41 116.84(18) . . ?
C41 C27 P1 125.60(16) . . ?
C49 C48 P2 125.06(17) . . ?
C49 C48 C53 118.5(2) . . ?
C53 C48 P2 116.47(17) . . ?
C35 C36 C31 120.40(17) . . ?
C31 C30 C37 107.25(16) . . ?
C29 C30 C31 106.53(14) . . ?
C29 C30 C38 112.29(17) . . ?
C29 C30 C37 108.71(17) . . ?
C38 C30 C31 112.55(16) . . ?
C38 C30 C37 109.31(16) . . ?
C7 C8 C12 118.64(19) . . ?
C9 C8 C7 118.19(19) . . ?
C9 C8 C12 123.14(19) . . ?
C2AA C4 C5 120.37(18) . . ?
C28 C29 C30 117.53(17) . . ?
C28 C29 C39 116.52(19) . . ?
C39 C29 C30 125.95(18) . . ?
C6 C5 C13 118.58(19) . . ?
C4 C5 C6 117.70(18) . . ?
C4 C5 C13 123.70(19) . . ?
C36 C35 C34 121.07(17) . . ?
C16 C15 P1 117.71(16) . . ?
C16 C15 C20 119.0(2) . . ?
C20 C15 P1 123.26(18) . . ?
C22 C21 P1 118.64(18) . . ?
C22 C21 C26 117.9(2) . . ?
C26 C21 P1 123.44(19) . . ?
C42 C43 C44 120.0(2) . . ?
C46 C47 C42 120.5(2) . . ?
N2 C11 C10 123.7(2) . . ?
C10 C9 C8 119.74(19) . . ?
C13 C12 C8 121.41(19) . . ?
C40 C41 C27 120.2(2) . . ?
C12 C13 C5 121.4(2) . . ?
C48 C49 C50 120.4(3) . . ?
C15 C16 C17 121.1(2) . . ?
C11 C10 S2 115.80(18) . . ?
C9 C10 S2 125.92(17) . . ?
C9 C10 C11 118.3(2) . . ?
C15 C20 C19 119.8(2) . . ?
C40 C39 C29 120.9(2) . . ?
C18 C19 C20 120.3(2) . . ?
C45 C46 C47 119.8(2) . . ?
C44 C45 C46 120.6(2) . . ?
C19 C18 C17 120.5(2) . . ?
C45 C44 C43 120.0(2) . . ?
C18 C17 C16 119.4(3) . . ?
C52 C53 C48 120.7(3) . . ?
C39 C40 C41 121.1(2) . . ?
C50 C51 C52 120.6(2) . . ?
C21 C22 C23 120.8(3) . . ?
C51 C50 C49 120.3(3) . . ?
C51 C52 C53 119.6(3) . . ?
C21 C26 C25 120.9(3) . . ?
C23 C24 C25 119.4(3) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C25 C26 120.1(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.199 0.884 0.803 27.3 0.0 ?
2 0.500 0.500 0.000 224.5 61.7 'C3 H6 O1'
3 0.801 0.116 0.197 27.3 0.0 ?

_olex2_date_sample_data_collection 2020-02-11
_olex2_date_sample_submission    2020-01-23
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id ISN181_250K
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_isn183_250k_0m
_database_code_depnum_ccdc_archive 'CCDC 1995592'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone '
;University of Basel
Switzerland
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H43 Cu N2 O P2 S2, F6 P, 1[C3H6O1], 0.5[C3H6O1]'
_chemical_formula_sum            'C50 H40 Cu F6 N2 O P3 S2'
_chemical_formula_weight         1019.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3642(5)
_cell_length_b                   14.8610(7)
_cell_length_c                   15.8654(6)
_cell_angle_alpha                88.782(3)
_cell_angle_beta                 80.982(3)
_cell_angle_gamma                86.990(3)
_cell_volume                     2642.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    250
_cell_measurement_theta_max      70.142
_cell_measurement_theta_min      2.821
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    2.665
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8347.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of acetone and Et2O  by solvent layering'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31280
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.269
_diffrn_reflns_theta_min         3.943
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7287
_reflns_number_total             9714
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9714
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1417P)²+1.1311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2197
_refine_special_details          
;
Olex2s version of squeeze was used to treat the solvent region.
1.5 acetone molecules were added to all of the formulae and numbers
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F5 \\sim F1-F4 \\sim F1-F3 \\sim F1-F6 \\sim F2-F5 \\sim F2-F4 \\sim F2-F3
\\sim F2-F6 \\sim F5-F4 \\sim F5-F6
 \\sim F4-F3 \\sim F3-F6
 with sigma of 0.04
 S1-C130 \\sim S1-C0AA
 with sigma of 0.02
 F5-F4 \\sim F5-F6 \\sim F4-F3 \\sim F3-F6
 with sigma of 0.04
 P3-F1 \\sim P3-F2 \\sim P3-F5 \\sim P3-F4 \\sim P3-F3 \\sim P3-F6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C130) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F4) = Uanis(F3) = Uanis(F6) = Uanis(F5)
Uanis(F7) = Uanis(F3) = Uanis(F10) = Uanis(F6) = Uanis(F8) = Uanis(F5) =
Uanis(F9) = Uanis(F4)
4. Others
 Fixed Sof: F5(0.5) F4(0.5) F3(0.5) F6(0.5) C0AA(0.55) H0AA(0.55) H0AB(0.55)
 H0AC(0.55) C130(0.45) H13A(0.45) H13B(0.45) H13C(0.45) F8(0.5) F10(0.5)
 F7(0.5) F9(0.5)
5.a Riding coordinates:
 C0AA(H0AA,H0AB,H0AC), C130(H13A,H13B,H13C)
5.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C29(H29), C35(H35), C30(H30), C10(H10), C22(H22), C31(H31),
 C23(H23), C16(H16), C20(H20), C17(H17), C40(H40), C1(H1), C18(H18), C19(H19),
 C38(H38), C26(H26), C44(H44), C37(H37), C36(H36), C24(H24), C8(H8), C41(H41),
 C42(H42), C3(H3), C11(H11), C43(H43), C25(H25), C12(H12), C46(H46), C50(H50),
 C47(H47), C48(H48), C49(H49)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.43474(5) 0.29319(4) 0.21820(3) 0.03038(18) Uani 1 1 d . . . . .
P1 P 0.47034(8) 0.37091(7) 0.32940(6) 0.0288(2) Uani 1 1 d . . . . .
P2 P 0.26191(9) 0.22283(7) 0.24974(6) 0.0330(2) Uani 1 1 d . . . . .
P3 P -0.05214(10) 0.75341(9) 0.22931(7) 0.0435(3) Uani 1 1 d D . . . .
S2 S 0.21020(12) 0.53038(11) -0.01531(8) 0.0568(3) Uani 1 1 d . . . . .
S1 S 0.84005(16) 0.04261(14) 0.13106(14) 0.0900(6) Uani 1 1 d D . . . .
O1 O 0.2146(2) 0.41106(19) 0.29708(16) 0.0314(6) Uani 1 1 d . . . . .
F1 F -0.0712(3) 0.6685(3) 0.2925(2) 0.0721(10) Uani 1 1 d D . . . .
F2 F -0.0303(4) 0.8358(3) 0.1650(3) 0.0827(11) Uani 1 1 d D . . . .
N2 N 0.4216(3) 0.3653(2) 0.1062(2) 0.0352(7) Uani 1 1 d . . . . .
N1 N 0.5796(3) 0.2332(3) 0.1414(2) 0.0388(8) Uani 1 1 d . . . . .
C28 C 0.2680(3) 0.4871(3) 0.3201(2) 0.0306(8) Uani 1 1 d . . . . .
C34 C 0.1638(3) 0.3552(3) 0.3633(2) 0.0326(8) Uani 1 1 d . . . . .
C27 C 0.3847(3) 0.4791(3) 0.3397(2) 0.0310(8) Uani 1 1 d . . . . .
C32 C 0.4338(4) 0.5590(3) 0.3599(3) 0.0358(9) Uani 1 1 d . . . . .
H32 H 0.511918 0.556608 0.372593 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2056(4) 0.5691(3) 0.3197(3) 0.0363(9) Uani 1 1 d . . . . .
H29 H 0.128530 0.572752 0.305002 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1026(3) 0.3914(3) 0.4397(3) 0.0382(9) Uani 1 1 d . . . . .
H35 H 0.094809 0.454026 0.447766 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4334(3) 0.3141(3) 0.4323(2) 0.0312(8) Uani 1 1 d . . . . .
C33 C 0.1742(3) 0.2633(3) 0.3493(2) 0.0347(9) Uani 1 1 d . . . . .
C30 C 0.2570(4) 0.6461(3) 0.3410(3) 0.0391(9) Uani 1 1 d . . . . .
H30 H 0.214290 0.702012 0.341491 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3368(4) 0.4241(3) 0.0898(3) 0.0368(9) Uani 1 1 d . . . . .
H10 H 0.280533 0.445853 0.135584 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5037(4) 0.3337(3) 0.0408(2) 0.0353(9) Uani 1 1 d . . . . .
C22 C 0.3651(3) 0.3538(3) 0.5032(2) 0.0349(9) Uani 1 1 d . . . . .
H22 H 0.336622 0.414132 0.500170 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3706(4) 0.6410(3) 0.3616(3) 0.0392(9) Uani 1 1 d . . . . .
H31 H 0.404956 0.693311 0.376754 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5891(4) 0.2652(3) 0.0591(3) 0.0396(9) Uani 1 1 d . . . . .
C23 C 0.3386(4) 0.3050(4) 0.5786(3) 0.0450(11) Uani 1 1 d . . . . .
H23 H 0.290255 0.331802 0.625855 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6879(4) 0.4343(4) 0.2546(3) 0.0453(11) Uani 1 1 d . . . . .
H16 H 0.654043 0.435043 0.204198 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6234(3) 0.4034(3) 0.3300(2) 0.0319(8) Uani 1 1 d . . . . .
C39 C 0.1612(4) 0.2425(3) 0.1714(3) 0.0382(9) Uani 1 1 d . . . . .
C20 C 0.6757(4) 0.3997(3) 0.4034(3) 0.0402(10) Uani 1 1 d . . . . .
H20 H 0.632921 0.379341 0.455195 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3268(4) 0.4560(4) 0.0062(3) 0.0456(11) Uani 1 1 d . . . . .
C17 C 0.8009(4) 0.4638(4) 0.2527(3) 0.0523(12) Uani 1 1 d . . . . .
H17 H 0.842579 0.486390 0.201380 0.063 Uiso 1 1 calc R U . . .
C40 C 0.2082(4) 0.2262(4) 0.0863(3) 0.0485(11) Uani 1 1 d . . . . .
H40 H 0.288495 0.206165 0.071635 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6768(4) 0.2301(4) -0.0058(3) 0.0505(12) Uani 1 1 d . . . . .
C7 C 0.5037(4) 0.3649(4) -0.0437(3) 0.0503(11) Uani 1 1 d . . . . .
C1 C 0.6560(4) 0.1688(3) 0.1593(3) 0.0476(11) Uani 1 1 d . . . . .
H1 H 0.649153 0.147133 0.215845 0.057 Uiso 1 1 calc R U . . .
C18 C 0.8534(4) 0.4605(4) 0.3249(3) 0.0505(12) Uani 1 1 d . . . . .
H18 H 0.930418 0.481288 0.323414 0.061 Uiso 1 1 calc R U . . .
C45 C 0.2659(5) 0.1013(3) 0.2640(3) 0.0481(11) Uani 1 1 d . . . . .
C19 C 0.7925(4) 0.4264(4) 0.3999(3) 0.0470(11) Uani 1 1 d . . . . .
H19 H 0.829628 0.421058 0.448797 0.056 Uiso 1 1 calc R U . . .
C38 C 0.1223(4) 0.2064(4) 0.4141(3) 0.0465(11) Uani 1 1 d . . . . .
H38 H 0.126552 0.143794 0.405765 0.056 Uiso 1 1 calc R U . . .
C26 C 0.4789(4) 0.2254(3) 0.4389(3) 0.0436(10) Uani 1 1 d . . . . .
H26 H 0.526351 0.198145 0.391431 0.052 Uiso 1 1 calc R U . . .
C44 C 0.0434(4) 0.2719(4) 0.1923(3) 0.0471(11) Uani 1 1 d . . . . .
H44 H 0.011200 0.283524 0.249510 0.056 Uiso 1 1 calc R U . . .
C37 C 0.0644(4) 0.2415(4) 0.4909(3) 0.0523(12) Uani 1 1 d . . . . .
H37 H 0.032089 0.202585 0.534940 0.063 Uiso 1 1 calc R U . . .
C36 C 0.0544(4) 0.3329(4) 0.5024(3) 0.0473(12) Uani 1 1 d . . . . .
H36 H 0.013818 0.355962 0.554273 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3830(4) 0.2171(4) 0.5845(3) 0.0513(12) Uani 1 1 d . . . . .
H24 H 0.364608 0.184321 0.635769 0.062 Uiso 1 1 calc R U . . .
C2 C 0.7478(4) 0.1302(4) 0.0983(4) 0.0567(13) Uani 1 1 d . . . . .
C8 C 0.4126(5) 0.4264(4) -0.0593(3) 0.0527(12) Uani 1 1 d . . . . .
H8 H 0.409948 0.447797 -0.115153 0.063 Uiso 1 1 calc R U . . .
C41 C 0.1371(5) 0.2392(4) 0.0230(3) 0.0591(14) Uani 1 1 d . . . . .
H41 H 0.169225 0.228879 -0.034453 0.071 Uiso 1 1 calc R U . . .
C42 C 0.0185(5) 0.2674(4) 0.0453(4) 0.0611(14) Uani 1 1 d . . . . .
H42 H -0.030345 0.274852 0.002711 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7566(5) 0.1621(4) 0.0152(3) 0.0569(13) Uani 1 1 d . . . . .
H3 H 0.816383 0.137979 -0.027130 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5960(5) 0.3286(5) -0.1090(3) 0.0664(16) Uani 1 1 d . . . . .
H11 H 0.597841 0.348964 -0.165670 0.080 Uiso 1 1 calc R U . . .
C43 C -0.0284(5) 0.2846(4) 0.1284(4) 0.0579(13) Uani 1 1 d . . . . .
H43 H -0.108732 0.304798 0.142632 0.069 Uiso 1 1 calc R U . . .
C25 C 0.4544(5) 0.1771(4) 0.5153(3) 0.0540(12) Uani 1 1 d . . . . .
H25 H 0.486195 0.117788 0.519887 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1030(5) 0.5225(5) 0.0797(4) 0.0655(16) Uani 1 1 d . . . . .
H14A H 0.029088 0.554375 0.071032 0.098 Uiso 1 1 calc R U . . .
H14B H 0.133478 0.549194 0.126694 0.098 Uiso 1 1 calc R U . . .
H14C H 0.088388 0.459648 0.092895 0.098 Uiso 1 1 calc R U . . .
C12 C 0.6791(5) 0.2669(5) -0.0911(3) 0.0621(15) Uani 1 1 d . . . . .
H12 H 0.739959 0.247085 -0.134895 0.075 Uiso 1 1 calc R U . . .
F5 F 0.0783(7) 0.7603(6) 0.2531(5) 0.0861(8) Uani 0.5 1 d D . P A 1
C46 C 0.1792(6) 0.0479(4) 0.2422(4) 0.0668(16) Uani 1 1 d . . . . .
H46 H 0.114832 0.074762 0.218654 0.080 Uiso 1 1 calc R U . . .
C50 C 0.3606(7) 0.0603(4) 0.2979(5) 0.0753(19) Uani 1 1 d . . . . .
H50 H 0.419987 0.095644 0.313087 0.090 Uiso 1 1 calc R U . . .
F4 F -0.1001(7) 0.8194(6) 0.3047(5) 0.0861(8) Uani 0.5 1 d D . P A 1
F3 F -0.1834(7) 0.7499(6) 0.2074(5) 0.0861(8) Uani 0.5 1 d D . P A 1
C47 C 0.1864(8) -0.0433(5) 0.2547(6) 0.097(3) Uani 1 1 d . . . . .
H47 H 0.127074 -0.078645 0.239269 0.117 Uiso 1 1 calc R U . . .
C48 C 0.2773(10) -0.0831(5) 0.2889(7) 0.115(3) Uani 1 1 d . . . . .
H48 H 0.279185 -0.145777 0.298648 0.138 Uiso 1 1 calc R U . . .
C49 C 0.3687(10) -0.0332(5) 0.3100(7) 0.117(4) Uani 1 1 d . . . . .
H49 H 0.433825 -0.061553 0.331641 0.140 Uiso 1 1 calc R U . . .
F6 F -0.0051(7) 0.6886(6) 0.1532(5) 0.0861(8) Uani 0.5 1 d D . P A 1
C0AA C 0.9388(15) 0.0128(12) 0.0445(11) 0.106(5) Uani 0.55 1 d D U P B 1
H0AA H 0.896906 -0.007033 0.000011 0.159 Uiso 0.55 1 d R U P B 1
H0AB H 0.984696 0.064297 0.023881 0.159 Uiso 0.55 1 d R U P B 1
H0AC H 0.992166 -0.035783 0.059761 0.159 Uiso 0.55 1 d R U P B 1
C130 C 0.798(2) 0.0219(18) 0.2363(13) 0.134(8) Uani 0.45 1 d D U P B 2
H13A H 0.806100 0.075878 0.267870 0.201 Uiso 0.45 1 d R U P B 2
H13B H 0.716180 0.004738 0.246800 0.201 Uiso 0.45 1 d R U P B 2
H13C H 0.849420 -0.026632 0.254720 0.201 Uiso 0.45 1 d R U P B 2
F8 F 0.0794(7) 0.7166(7) 0.2011(6) 0.0861(8) Uani 0.5 1 d . . P A 2
F10 F -0.0940(8) 0.6947(6) 0.1576(5) 0.0861(8) Uani 0.5 1 d . . P A 2
F7 F -0.1843(7) 0.7890(7) 0.2578(6) 0.0861(8) Uani 0.5 1 d . . P A 2
F9 F -0.0079(8) 0.8073(6) 0.3021(5) 0.0861(8) Uani 0.5 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
Cu01 P1 2.2294(11) . ?
Cu01 P2 2.2554(11) . ?
Cu01 N2 2.077(3) . ?
Cu01 N1 2.062(4) . ?
P1 C27 1.832(4) . ?
P1 C21 1.822(4) . ?
P1 C15 1.831(4) . ?
P2 C33 1.826(4) . ?
P2 C39 1.827(4) . ?
P2 C45 1.814(5) . ?
P3 F1 1.597(3) . ?
P3 F2 1.582(3) . ?
P3 F5 1.594(7) . ?
P3 F4 1.575(8) . ?
P3 F3 1.588(7) . ?
P3 F6 1.569(8) . ?
P3 F8 1.565(9) . ?
P3 F10 1.594(9) . ?
P3 F7 1.566(9) . ?
P3 F9 1.579(9) . ?
S2 C9 1.751(5) . ?
S2 C14 1.789(6) . ?
S1 C2 1.750(6) . ?
S1 C0AA 1.683(15) . ?
S1 C130 1.689(19) . ?
O1 C28 1.392(5) . ?
O1 C34 1.397(5) . ?
N2 C10 1.318(5) . ?
N2 C6 1.356(5) . ?
N1 C5 1.370(6) . ?
N1 C1 1.315(6) . ?
C28 C27 1.407(5) . ?
C28 C29 1.378(6) . ?
C34 C35 1.401(6) . ?
C34 C33 1.384(6) . ?
C27 C32 1.401(6) . ?
C32 H32 0.9400 . ?
C32 C31 1.381(6) . ?
C29 H29 0.9400 . ?
C29 C30 1.382(6) . ?
C35 H35 0.9400 . ?
C35 C36 1.375(7) . ?
C21 C22 1.387(6) . ?
C21 C26 1.399(6) . ?
C33 C38 1.395(6) . ?
C30 H30 0.9400 . ?
C30 C31 1.378(6) . ?
C10 H10 0.9400 . ?
C10 C9 1.418(6) . ?
C6 C5 1.427(6) . ?
C6 C7 1.410(6) . ?
C22 H22 0.9400 . ?
C22 C23 1.385(6) . ?
C31 H31 0.9400 . ?
C5 C4 1.404(6) . ?
C23 H23 0.9400 . ?
C23 C24 1.383(8) . ?
C16 H16 0.9400 . ?
C16 C15 1.384(6) . ?
C16 C17 1.374(7) . ?
C15 C20 1.386(6) . ?
C39 C40 1.393(6) . ?
C39 C44 1.377(7) . ?
C20 H20 0.9400 . ?
C20 C19 1.397(6) . ?
C9 C8 1.372(7) . ?
C17 H17 0.9400 . ?
C17 C18 1.372(7) . ?
C40 H40 0.9400 . ?
C40 C41 1.388(7) . ?
C4 C3 1.392(8) . ?
C4 C12 1.446(7) . ?
C7 C8 1.392(7) . ?
C7 C11 1.445(7) . ?
C1 H1 0.9400 . ?
C1 C2 1.414(7) . ?
C18 H18 0.9400 . ?
C18 C19 1.380(7) . ?
C45 C46 1.385(7) . ?
C45 C50 1.385(8) . ?
C19 H19 0.9400 . ?
C38 H38 0.9400 . ?
C38 C37 1.388(7) . ?
C26 H26 0.9400 . ?
C26 C25 1.393(7) . ?
C44 H44 0.9400 . ?
C44 C43 1.402(7) . ?
C37 H37 0.9400 . ?
C37 C36 1.370(8) . ?
C36 H36 0.9400 . ?
C24 H24 0.9400 . ?
C24 C25 1.383(8) . ?
C2 C3 1.382(8) . ?
C8 H8 0.9400 . ?
C41 H41 0.9400 . ?
C41 C42 1.384(8) . ?
C42 H42 0.9400 . ?
C42 C43 1.367(8) . ?
C3 H3 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.340(9) . ?
C43 H43 0.9400 . ?
C25 H25 0.9400 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C12 H12 0.9400 . ?
C46 H46 0.9400 . ?
C46 C47 1.366(10) . ?
C50 H50 0.9400 . ?
C50 C49 1.399(9) . ?
C47 H47 0.9400 . ?
C47 C48 1.345(12) . ?
C48 H48 0.9400 . ?
C48 C49 1.394(12) . ?
C49 H49 0.9400 . ?
C0AA C0AA 1.85(3) 2_755 ?
C0AA H0AA 0.9698 . ?
C0AA H0AB 0.9700 . ?
C0AA H0AC 0.9700 . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
C130 H13C 0.9700 . ?

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
P1 Cu01 P2 110.97(4) . . ?
N2 Cu01 P1 116.97(11) . . ?
N2 Cu01 P2 105.26(10) . . ?
N1 Cu01 P1 117.44(11) . . ?
N1 Cu01 P2 120.87(11) . . ?
N1 Cu01 N2 81.43(15) . . ?
C27 P1 Cu01 112.02(12) . . ?
C21 P1 Cu01 114.55(13) . . ?
C21 P1 C27 105.32(18) . . ?
C21 P1 C15 102.97(18) . . ?
C15 P1 Cu01 117.67(13) . . ?
C15 P1 C27 102.86(18) . . ?
C33 P2 Cu01 111.62(13) . . ?
C33 P2 C39 103.79(19) . . ?
C39 P2 Cu01 114.00(14) . . ?
C45 P2 Cu01 119.35(17) . . ?
C45 P2 C33 103.3(2) . . ?
C45 P2 C39 103.1(2) . . ?
F2 P3 F1 178.3(2) . . ?
F2 P3 F5 90.2(3) . . ?
F2 P3 F3 89.0(3) . . ?
F2 P3 F10 91.0(4) . . ?
F5 P3 F1 89.1(3) . . ?
F4 P3 F1 90.8(3) . . ?
F4 P3 F2 90.8(4) . . ?
F4 P3 F5 88.3(4) . . ?
F4 P3 F3 89.7(4) . . ?
F3 P3 F1 91.7(3) . . ?
F3 P3 F5 177.9(5) . . ?
F6 P3 F1 90.0(4) . . ?
F6 P3 F2 88.5(4) . . ?
F6 P3 F5 92.2(4) . . ?
F6 P3 F4 179.1(4) . . ?
F6 P3 F3 89.8(4) . . ?
F8 P3 F1 88.3(4) . . ?
F8 P3 F2 90.2(4) . . ?
F8 P3 F10 89.8(5) . . ?
F8 P3 F7 179.2(5) . . ?
F8 P3 F9 88.6(5) . . ?
F10 P3 F1 88.2(4) . . ?
F7 P3 F1 91.1(4) . . ?
F7 P3 F2 90.4(4) . . ?
F7 P3 F10 89.8(5) . . ?
F7 P3 F9 91.8(5) . . ?
F9 P3 F1 89.5(4) . . ?
F9 P3 F2 91.2(4) . . ?
F9 P3 F10 177.3(5) . . ?
C9 S2 C14 102.8(2) . . ?
C0AA S1 C2 106.5(7) . . ?
C130 S1 C2 109.3(8) . . ?
C28 O1 C34 116.9(3) . . ?
C10 N2 Cu01 128.8(3) . . ?
C10 N2 C6 119.1(3) . . ?
C6 N2 Cu01 111.1(3) . . ?
C5 N1 Cu01 111.5(3) . . ?
C1 N1 Cu01 129.9(3) . . ?
C1 N1 C5 118.5(4) . . ?
O1 C28 C27 119.8(4) . . ?
C29 C28 O1 118.3(3) . . ?
C29 C28 C27 121.9(4) . . ?
O1 C34 C35 121.0(4) . . ?
C33 C34 O1 117.1(3) . . ?
C33 C34 C35 121.9(4) . . ?
C28 C27 P1 120.7(3) . . ?
C32 C27 P1 122.6(3) . . ?
C32 C27 C28 116.5(4) . . ?
C27 C32 H32 119.1 . . ?
C31 C32 C27 121.9(4) . . ?
C31 C32 H32 119.1 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.2(4) . . ?
C36 C35 H35 120.9 . . ?
C22 C21 P1 124.0(3) . . ?
C22 C21 C26 119.1(4) . . ?
C26 C21 P1 116.8(3) . . ?
C34 C33 P2 118.4(3) . . ?
C34 C33 C38 118.0(4) . . ?
C38 C33 P2 123.5(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
N2 C10 H10 118.5 . . ?
N2 C10 C9 123.0(4) . . ?
C9 C10 H10 118.5 . . ?
N2 C6 C5 118.2(4) . . ?
N2 C6 C7 121.7(4) . . ?
C7 C6 C5 120.1(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
N1 C5 C6 117.5(4) . . ?
N1 C5 C4 121.6(4) . . ?
C4 C5 C6 120.9(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.7(4) . . ?
C16 C15 P1 118.5(3) . . ?
C16 C15 C20 119.1(4) . . ?
C20 C15 P1 122.4(3) . . ?
C40 C39 P2 117.0(3) . . ?
C44 C39 P2 123.6(4) . . ?
C44 C39 C40 119.5(4) . . ?
C15 C20 H20 120.2 . . ?
C15 C20 C19 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C10 C9 S2 122.5(4) . . ?
C8 C9 S2 119.8(4) . . ?
C8 C9 C10 117.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C5 C4 C12 117.9(5) . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 C12 123.6(5) . . ?
C6 C7 C11 117.8(5) . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 C11 124.3(5) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(5) . . ?
C2 C1 H1 118.1 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C46 C45 P2 123.1(4) . . ?
C50 C45 P2 118.2(4) . . ?
C50 C45 C46 118.7(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.5(5) . . ?
C37 C38 H38 119.8 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C39 C44 H44 120.0 . . ?
C39 C44 C43 120.1(5) . . ?
C43 C44 H44 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.3(4) . . ?
C37 C36 H36 119.4 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C1 C2 S1 118.5(4) . . ?
C3 C2 S1 123.8(4) . . ?
C3 C2 C1 117.6(5) . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(5) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C7 C11 H11 119.0 . . ?
C12 C11 C7 122.0(5) . . ?
C12 C11 H11 119.0 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43 120.1 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.3 . . ?
S2 C14 H14A 109.5 . . ?
S2 C14 H14B 109.5 . . ?
S2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C12 H12 119.4 . . ?
C11 C12 C4 121.2(5) . . ?
C11 C12 H12 119.4 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.7(7) . . ?
C47 C46 H46 119.6 . . ?
C45 C50 H50 119.6 . . ?
C45 C50 C49 120.7(7) . . ?
C49 C50 H50 119.6 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(7) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.2(7) . . ?
C49 C48 H48 119.4 . . ?
C50 C49 H49 121.0 . . ?
C48 C49 C50 117.9(8) . . ?
C48 C49 H49 121.0 . . ?
S1 C0AA C0AA 172.9(18) . 2_755 ?
S1 C0AA H0AA 109.8 . . ?
S1 C0AA H0AB 109.3 . . ?
S1 C0AA H0AC 109.3 . . ?
C0AA C0AA H0AA 77.1 2_755 . ?
C0AA C0AA H0AB 65.9 2_755 . ?
C0AA C0AA H0AC 68.8 2_755 . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
S1 C130 H13A 109.2 . . ?
S1 C130 H13B 109.7 . . ?
S1 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 P1 C27 C28 36.3(3) . . . . ?
Cu01 P1 C27 C32 -138.1(3) . . . . ?
Cu01 P1 C21 C22 -130.3(3) . . . . ?
Cu01 P1 C21 C26 50.6(3) . . . . ?
Cu01 P1 C15 C16 41.5(4) . . . . ?
Cu01 P1 C15 C20 -139.6(3) . . . . ?
Cu01 P2 C33 C34 44.2(3) . . . . ?
Cu01 P2 C33 C38 -132.4(3) . . . . ?
Cu01 P2 C39 C40 52.2(4) . . . . ?
Cu01 P2 C39 C44 -128.0(4) . . . . ?
Cu01 P2 C45 C46 -147.3(4) . . . . ?
Cu01 P2 C45 C50 32.5(6) . . . . ?
Cu01 N2 C10 C9 -167.7(3) . . . . ?
Cu01 N2 C6 C5 -5.4(5) . . . . ?
Cu01 N2 C6 C7 172.7(4) . . . . ?
Cu01 N1 C5 C6 1.7(5) . . . . ?
Cu01 N1 C5 C4 -176.0(4) . . . . ?
Cu01 N1 C1 C2 176.1(4) . . . . ?
P1 C27 C32 C31 175.5(3) . . . . ?
P1 C21 C22 C23 178.4(3) . . . . ?
P1 C21 C26 C25 -179.8(4) . . . . ?
P1 C15 C20 C19 -179.3(4) . . . . ?
P2 C33 C38 C37 175.1(4) . . . . ?
P2 C39 C40 C41 179.7(4) . . . . ?
P2 C39 C44 C43 -179.3(4) . . . . ?
P2 C45 C46 C47 -179.7(6) . . . . ?
P2 C45 C50 C49 -179.7(8) . . . . ?
S2 C9 C8 C7 -177.8(4) . . . . ?
S1 C2 C3 C4 177.8(4) . . . . ?
O1 C28 C27 P1 3.5(5) . . . . ?
O1 C28 C27 C32 178.2(3) . . . . ?
O1 C28 C29 C30 -179.0(3) . . . . ?
O1 C34 C35 C36 179.9(3) . . . . ?
O1 C34 C33 P2 4.4(5) . . . . ?
O1 C34 C33 C38 -178.9(3) . . . . ?
N2 C10 C9 S2 177.2(3) . . . . ?
N2 C10 C9 C8 -2.7(7) . . . . ?
N2 C6 C5 N1 2.6(6) . . . . ?
N2 C6 C5 C4 -179.7(4) . . . . ?
N2 C6 C7 C8 -3.2(7) . . . . ?
N2 C6 C7 C11 178.8(5) . . . . ?
N1 C5 C4 C3 -1.1(7) . . . . ?
N1 C5 C4 C12 178.9(5) . . . . ?
N1 C1 C2 S1 -178.2(4) . . . . ?
N1 C1 C2 C3 -0.4(9) . . . . ?
C28 O1 C34 C35 38.4(5) . . . . ?
C28 O1 C34 C33 -143.0(3) . . . . ?
C28 C27 C32 C31 0.8(6) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C34 O1 C28 C27 81.4(4) . . . . ?
C34 O1 C28 C29 -101.1(4) . . . . ?
C34 C35 C36 C37 -0.6(6) . . . . ?
C34 C33 C38 C37 -1.5(6) . . . . ?
C27 P1 C21 C22 -6.7(4) . . . . ?
C27 P1 C21 C26 174.1(3) . . . . ?
C27 P1 C15 C16 -82.1(4) . . . . ?
C27 P1 C15 C20 96.7(4) . . . . ?
C27 C28 C29 C30 -1.6(6) . . . . ?
C27 C32 C31 C30 -1.6(6) . . . . ?
C29 C28 C27 P1 -174.0(3) . . . . ?
C29 C28 C27 C32 0.8(5) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C35 C34 C33 P2 -177.1(3) . . . . ?
C35 C34 C33 C38 -0.3(6) . . . . ?
C21 P1 C27 C28 -88.9(3) . . . . ?
C21 P1 C27 C32 96.7(3) . . . . ?
C21 P1 C15 C16 168.5(4) . . . . ?
C21 P1 C15 C20 -12.6(4) . . . . ?
C21 C22 C23 C24 1.9(6) . . . . ?
C21 C26 C25 C24 1.0(7) . . . . ?
C33 P2 C39 C40 173.8(4) . . . . ?
C33 P2 C39 C44 -6.4(5) . . . . ?
C33 P2 C45 C46 88.2(5) . . . . ?
C33 P2 C45 C50 -92.0(5) . . . . ?
C33 C34 C35 C36 1.4(6) . . . . ?
C33 C38 C37 C36 2.2(7) . . . . ?
C10 N2 C6 C5 -175.4(4) . . . . ?
C10 N2 C6 C7 2.7(6) . . . . ?
C10 C9 C8 C7 2.1(8) . . . . ?
C6 N2 C10 C9 0.3(6) . . . . ?
C6 C5 C4 C3 -178.8(5) . . . . ?
C6 C5 C4 C12 1.3(7) . . . . ?
C6 C7 C8 C9 0.7(8) . . . . ?
C6 C7 C11 C12 0.5(9) . . . . ?
C22 C21 C26 C25 1.0(6) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C5 N1 C1 C2 -0.2(7) . . . . ?
C5 C6 C7 C8 174.8(4) . . . . ?
C5 C6 C7 C11 -3.1(7) . . . . ?
C5 C4 C3 C2 0.5(8) . . . . ?
C5 C4 C12 C11 -3.9(9) . . . . ?
C23 C24 C25 C26 -1.6(8) . . . . ?
C16 C15 C20 C19 -0.5(7) . . . . ?
C16 C17 C18 C19 0.7(9) . . . . ?
C15 P1 C27 C28 163.6(3) . . . . ?
C15 P1 C27 C32 -10.8(4) . . . . ?
C15 P1 C21 C22 100.7(3) . . . . ?
C15 P1 C21 C26 -78.4(3) . . . . ?
C15 C16 C17 C18 2.1(9) . . . . ?
C15 C20 C19 C18 3.2(8) . . . . ?
C39 P2 C33 C34 -79.0(3) . . . . ?
C39 P2 C33 C38 104.4(4) . . . . ?
C39 P2 C45 C46 -19.7(5) . . . . ?
C39 P2 C45 C50 160.1(5) . . . . ?
C39 C40 C41 C42 -0.9(9) . . . . ?
C39 C44 C43 C42 0.2(9) . . . . ?
C17 C16 C15 P1 176.7(4) . . . . ?
C17 C16 C15 C20 -2.2(8) . . . . ?
C17 C18 C19 C20 -3.3(8) . . . . ?
C40 C39 C44 C43 0.4(8) . . . . ?
C40 C41 C42 C43 1.5(10) . . . . ?
C7 C6 C5 N1 -175.5(4) . . . . ?
C7 C6 C5 C4 2.2(7) . . . . ?
C7 C11 C12 C4 3.1(10) . . . . ?
C1 N1 C5 C6 178.7(4) . . . . ?
C1 N1 C5 C4 0.9(7) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C45 P2 C33 C34 173.6(3) . . . . ?
C45 P2 C33 C38 -2.9(4) . . . . ?
C45 P2 C39 C40 -78.7(4) . . . . ?
C45 P2 C39 C44 101.1(4) . . . . ?
C45 C46 C47 C48 0.4(14) . . . . ?
C45 C50 C49 C48 -1.7(16) . . . . ?
C38 C37 C36 C35 -1.1(7) . . . . ?
C26 C21 C22 C23 -2.5(6) . . . . ?
C44 C39 C40 C41 -0.1(8) . . . . ?
C8 C7 C11 C12 -177.3(6) . . . . ?
C41 C42 C43 C44 -1.2(10) . . . . ?
C3 C4 C12 C11 176.1(6) . . . . ?
C11 C7 C8 C9 178.5(6) . . . . ?
C14 S2 C9 C10 -16.2(5) . . . . ?
C14 S2 C9 C8 163.7(5) . . . . ?
C12 C4 C3 C2 -179.5(6) . . . . ?
C46 C45 C50 C49 0.1(12) . . . . ?
C46 C47 C48 C49 -2.1(18) . . . . ?
C50 C45 C46 C47 0.5(10) . . . . ?
C47 C48 C49 C50 2.6(18) . . . . ?
C0AA S1 C2 C1 -179.7(8) . . . . ?
C0AA S1 C2 C3 2.7(9) . . . . ?
C130 S1 C2 C1 -0.8(12) . . . . ?
C130 S1 C2 C3 -178.4(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 277.0 67.1 '2 C3 H6 O1'
2 0.500 0.000 0.000 238.5 30.5 '1 C3 H6 O1'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
