# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_tsc4ck
_database_code_depnum_ccdc_archive 'CCDC 2237580'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2023-01-23 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H56 Cu N2 O3 P2, 0.5 (F6 P), 0.5 (F6 P)'
_chemical_formula_sum            'C67 H56 Cu F6 N2 O3 P3'
_chemical_formula_weight         1207.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   12.8402(2)
_cell_length_b                   19.2826(3)
_cell_length_c                   25.7915(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.1710(10)
_cell_angle_gamma                90
_cell_volume                     6264.79(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    77598
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      77.34

_exptl_crystal_description       'fragment of plate'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
 Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
 Empirical correction (ABSPACK) includes:
   - Absorption correction using spherical harmonics
   - Frame scaling
   - Detector area scaling
   - B-factor correction
;



_exptl_crystal_recrystallization_method 
;
 From a solution of C010 in 1,2-Dichloroethan/EtOH layered with n-heptane at rt.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a HAMPTON
 loop and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 56 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω.
 Each frame was exposured for 2 s (low 2θ angles) or 10 s (high 2θ angles).
 Nominal crystal to detector distance 32 mm.
;





_diffrn_radiation_wavelength     1.54184
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            186131
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.604
_diffrn_reflns_theta_max         77.735
_diffrn_reflns_theta_full        75.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13292
_reflns_number_gt                11739
_reflns_threshold_expression     'I > 2σ(I)'


_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.
;




_computing_data_collection       
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;




_refine_special_details          
;
 No appropriate model could be established for cocrystallised solvent molecules;
 the data were processed using the BYPASS algorithm as implemented in OLEX2.
 ( A.L.Spek, Acta Cryst. 1990, A46, 194-201).

 A [PF6]- was refined using a split atom model (0.619(5) SOF of main component);
 similarity and isotropicity restraints were applyed under refinement (SADI, ISOR).

 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.


 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;


_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
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 0.294 0.750 469.1 121.8 ?
2 -0.750 0.706 0.250 469.1 122.1 ?
3 0.250 0.800 0.750 7.3 0.0 ?
4 0.750 0.200 0.250 7.3 0.0 ?



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+4.3548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13292
_refine_ls_number_parameters     780
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44012(13) 0.69996(8) 0.67169(6) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.47109(14) 0.64430(9) 0.70654(6) 0.0251(3) Uani 1 1 d . . . . .
H2 H 0.498564 0.653540 0.742793 0.030 Uiso 1 1 calc R U . . .
C3 C 0.46230(13) 0.57676(9) 0.68909(6) 0.0241(3) Uani 1 1 d . . . . .
C4 C 0.42373(13) 0.56496(8) 0.63415(6) 0.0229(3) Uani 1 1 d . . . . .
C5 C 0.41409(14) 0.49724(8) 0.61095(7) 0.0261(3) Uani 1 1 d . . . . .
H5 H 0.435095 0.457873 0.632609 0.031 Uiso 1 1 calc R U . . .
C6 C 0.37547(13) 0.48832(8) 0.55860(6) 0.0249(3) Uani 1 1 d . . . . .
H6 H 0.368018 0.442732 0.544394 0.030 Uiso 1 1 calc R U . . .
C7 C 0.34580(12) 0.54632(8) 0.52443(6) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.30093(12) 0.53923(8) 0.46971(6) 0.0222(3) Uani 1 1 d . . . . .
C9 C 0.27600(14) 0.59903(9) 0.44106(6) 0.0265(3) Uani 1 1 d . . . . .
H9 H 0.245831 0.595835 0.404478 0.032 Uiso 1 1 calc R U . . .
C10 C 0.29402(13) 0.66490(8) 0.46455(6) 0.0242(3) Uani 1 1 d . . . . .
C11 C 0.39637(12) 0.62323(8) 0.60163(6) 0.0193(3) Uani 1 1 d . . . . .
C12 C 0.35764(12) 0.61403(8) 0.54564(6) 0.0191(3) Uani 1 1 d . . . . .
C13 C 0.44612(16) 0.77273(9) 0.69207(7) 0.0305(4) Uani 1 1 d . . . . .
H13A H 0.404352 0.776715 0.719961 0.046 Uiso 1 1 calc R U . . .
H13B H 0.417665 0.804531 0.663148 0.046 Uiso 1 1 calc R U . . .
H13C H 0.520282 0.784645 0.706467 0.046 Uiso 1 1 calc R U . . .
C14 C 0.26895(17) 0.72867(9) 0.43166(7) 0.0332(4) Uani 1 1 d . . . . .
H14A H 0.251518 0.715756 0.394225 0.050 Uiso 1 1 calc R U . . .
H14B H 0.330654 0.759624 0.437641 0.050 Uiso 1 1 calc R U . . .
H14C H 0.208222 0.752490 0.441514 0.050 Uiso 1 1 calc R U . . .
C15 C 0.49272(14) 0.51890(8) 0.72681(6) 0.0249(3) Uani 1 1 d . . . . .
C16 C 0.42148(14) 0.46673(9) 0.73314(7) 0.0278(3) Uani 1 1 d . . . . .
H16 H 0.352400 0.467018 0.711699 0.033 Uiso 1 1 calc R U . . .
C17 C 0.44894(15) 0.41431(9) 0.77003(7) 0.0312(4) Uani 1 1 d . . . . .
H17 H 0.398880 0.379537 0.774311 0.037 Uiso 1 1 calc R U . . .
C18 C 0.55075(16) 0.41331(10) 0.80069(7) 0.0346(4) Uani 1 1 d . . . . .
C19 C 0.62337(16) 0.46459(11) 0.79433(8) 0.0387(4) Uani 1 1 d . . . . .
H19 H 0.693225 0.463400 0.814918 0.046 Uiso 1 1 calc R U . . .
C20 C 0.59420(15) 0.51716(10) 0.75821(7) 0.0334(4) Uani 1 1 d . . . . .
H20 H 0.643755 0.552587 0.754659 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5116(2) 0.31489(18) 0.84902(15) 0.0864(12) Uani 1 1 d . . . . .
H21A H 0.489078 0.285570 0.817818 0.130 Uiso 1 1 calc R U . . .
H21B H 0.449670 0.338813 0.857549 0.130 Uiso 1 1 calc R U . . .
H21C H 0.544329 0.285978 0.879019 0.130 Uiso 1 1 calc R U . . .
C22 C 0.27691(13) 0.47120(8) 0.44278(6) 0.0223(3) Uani 1 1 d . . . . .
C23 C 0.17255(14) 0.45487(9) 0.42001(8) 0.0307(4) Uani 1 1 d . . . . .
H23 H 0.117059 0.485334 0.424832 0.037 Uiso 1 1 calc R U . . .
C24 C 0.14801(14) 0.39509(10) 0.39047(8) 0.0336(4) Uani 1 1 d . . . . .
H24 H 0.076064 0.384438 0.375887 0.040 Uiso 1 1 calc R U . . .
C25 C 0.22792(14) 0.35079(9) 0.38209(7) 0.0280(4) Uani 1 1 d . . . . .
C26 C 0.33226(15) 0.36506(10) 0.40562(8) 0.0360(4) Uani 1 1 d . . . . .
H26 H 0.387591 0.334329 0.401035 0.043 Uiso 1 1 calc R U . . .
C27 C 0.35527(14) 0.42479(10) 0.43602(8) 0.0342(4) Uani 1 1 d . . . . .
H27 H 0.426708 0.433898 0.452556 0.041 Uiso 1 1 calc R U . . .
C28 C 0.27749(18) 0.25319(11) 0.33515(10) 0.0464(5) Uani 1 1 d . . . . .
H28A H 0.324075 0.282609 0.318616 0.070 Uiso 1 1 calc R U . . .
H28B H 0.244768 0.217789 0.309902 0.070 Uiso 1 1 calc R U . . .
H28C H 0.319198 0.230606 0.366445 0.070 Uiso 1 1 calc R U . . .
C29 C 0.08096(13) 0.83350(9) 0.48477(7) 0.0248(3) Uani 1 1 d . . . . .
C30 C 0.06098(13) 0.77875(9) 0.51689(7) 0.0258(3) Uani 1 1 d . . . . .
C31 C -0.03248(13) 0.74077(10) 0.50034(7) 0.0296(4) Uani 1 1 d . . . . .
H31 H -0.050028 0.704109 0.521713 0.036 Uiso 1 1 calc R U . . .
C32 C -0.09956(14) 0.75646(10) 0.45284(8) 0.0329(4) Uani 1 1 d . . . . .
H32 H -0.162624 0.730265 0.441809 0.040 Uiso 1 1 calc R U . . .
C33 C -0.07526(14) 0.81025(10) 0.42123(7) 0.0313(4) Uani 1 1 d . . . . .
H33 H -0.121544 0.819793 0.388570 0.038 Uiso 1 1 calc R U . . .
C34 C 0.01568(14) 0.85034(9) 0.43661(7) 0.0285(4) Uani 1 1 d . . . . .
C35 C 0.04949(14) 0.91032(9) 0.40493(7) 0.0297(4) Uani 1 1 d . . . . .
C36 C 0.17049(14) 0.90667(8) 0.41240(7) 0.0259(3) Uani 1 1 d . . . . .
C37 C 0.22931(15) 0.92080(9) 0.37362(7) 0.0296(4) Uani 1 1 d . . . . .
H37 H 0.193565 0.931377 0.338721 0.036 Uiso 1 1 calc R U . . .
C38 C 0.33969(15) 0.91964(9) 0.38527(7) 0.0300(4) Uani 1 1 d . . . . .
H38 H 0.378398 0.928758 0.358136 0.036 Uiso 1 1 calc R U . . .
C39 C 0.39395(14) 0.90530(8) 0.43617(7) 0.0266(3) Uani 1 1 d . . . . .
H39 H 0.469349 0.906016 0.443863 0.032 Uiso 1 1 calc R U . . .
C40 C 0.33793(13) 0.88983(8) 0.47606(6) 0.0228(3) Uani 1 1 d . . . . .
C41 C 0.22716(13) 0.89044(8) 0.46250(6) 0.0235(3) Uani 1 1 d . . . . .
C42 C -0.00440(16) 0.90692(10) 0.34665(8) 0.0375(4) Uani 1 1 d . . . . .
H42A H 0.013037 0.862770 0.331545 0.056 Uiso 1 1 calc R U . . .
H42B H 0.020713 0.945360 0.327461 0.056 Uiso 1 1 calc R U . . .
H42C H -0.081490 0.910432 0.343611 0.056 Uiso 1 1 calc R U . . .
C43 C 0.01925(16) 0.97953(10) 0.42880(8) 0.0364(4) Uani 1 1 d . . . . .
H43A H -0.057778 0.981264 0.426541 0.055 Uiso 1 1 calc R U . . .
H43B H 0.041343 1.018486 0.409047 0.055 Uiso 1 1 calc R U . . .
H43C H 0.055070 0.982579 0.465909 0.055 Uiso 1 1 calc R U . . .
C44 C 0.13385(13) 0.67422(9) 0.59759(7) 0.0273(3) Uani 1 1 d . . . . .
C45 C 0.14893(14) 0.65964(10) 0.65184(8) 0.0314(4) Uani 1 1 d . . . . .
H45 H 0.159851 0.696578 0.676679 0.038 Uiso 1 1 calc R U . . .
C46 C 0.14800(15) 0.59155(10) 0.66954(9) 0.0380(4) Uani 1 1 d . . . . .
H46 H 0.158673 0.582161 0.706351 0.046 Uiso 1 1 calc R U . . .
C47 C 0.13157(15) 0.53744(10) 0.63362(9) 0.0409(5) Uani 1 1 d . . . . .
H47 H 0.130340 0.490996 0.645781 0.049 Uiso 1 1 calc R U . . .
C48 C 0.11695(15) 0.55097(10) 0.58002(9) 0.0386(4) Uani 1 1 d . . . . .
H48 H 0.105574 0.513758 0.555437 0.046 Uiso 1 1 calc R U . . .
C49 C 0.11883(14) 0.61899(9) 0.56195(8) 0.0315(4) Uani 1 1 d . . . . .
H49 H 0.109824 0.627817 0.525111 0.038 Uiso 1 1 calc R U . . .
C50 C 0.11696(13) 0.81796(9) 0.62446(7) 0.0256(3) Uani 1 1 d . . . . .
C51 C 0.18254(15) 0.87067(9) 0.64835(7) 0.0303(4) Uani 1 1 d . . . . .
H51 H 0.251086 0.876614 0.640268 0.036 Uiso 1 1 calc R U . . .
C52 C 0.14792(16) 0.91498(10) 0.68426(7) 0.0351(4) Uani 1 1 d . . . . .
H52 H 0.192738 0.951165 0.700647 0.042 Uiso 1 1 calc R U . . .
C53 C 0.04817(17) 0.90605(10) 0.69591(7) 0.0357(4) Uani 1 1 d . . . . .
H53 H 0.025059 0.935731 0.720828 0.043 Uiso 1 1 calc R U . . .
C54 C -0.01844(16) 0.85411(10) 0.67152(7) 0.0336(4) Uani 1 1 d . . . . .
H54 H -0.087379 0.848814 0.679275 0.040 Uiso 1 1 calc R U . . .
C55 C 0.01545(14) 0.81008(10) 0.63595(7) 0.0300(4) Uani 1 1 d . . . . .
H55 H -0.030126 0.774436 0.619275 0.036 Uiso 1 1 calc R U . . .
C56 C 0.54148(13) 0.85857(9) 0.54103(7) 0.0254(3) Uani 1 1 d . . . . .
C57 C 0.57980(15) 0.79752(10) 0.52293(9) 0.0378(4) Uani 1 1 d . . . . .
H57 H 0.532553 0.760128 0.511837 0.045 Uiso 1 1 calc R U . . .
C58 C 0.68630(16) 0.79087(11) 0.52098(10) 0.0441(5) Uani 1 1 d . . . . .
H58 H 0.711224 0.749567 0.507414 0.053 Uiso 1 1 calc R U . . .
C59 C 0.75690(15) 0.84414(11) 0.53870(8) 0.0358(4) Uani 1 1 d . . . . .
H59 H 0.830181 0.839238 0.537875 0.043 Uiso 1 1 calc R U . . .
C60 C 0.71966(15) 0.90398(10) 0.55745(8) 0.0363(4) Uani 1 1 d . . . . .
H60 H 0.767740 0.940370 0.570153 0.044 Uiso 1 1 calc R U . . .
C61 C 0.61235(14) 0.91185(9) 0.55803(8) 0.0325(4) Uani 1 1 d . . . . .
H61 H 0.587350 0.954070 0.570159 0.039 Uiso 1 1 calc R U . . .
C62 C 0.38727(13) 0.94041(8) 0.58230(7) 0.0243(3) Uani 1 1 d . . . . .
C63 C 0.44482(14) 0.94549(9) 0.63425(7) 0.0292(4) Uani 1 1 d . . . . .
H63 H 0.493269 0.909841 0.648208 0.035 Uiso 1 1 calc R U . . .
C64 C 0.43149(16) 1.00215(10) 0.66533(7) 0.0356(4) Uani 1 1 d . . . . .
H64 H 0.470887 1.005025 0.700463 0.043 Uiso 1 1 calc R U . . .
C65 C 0.36106(17) 1.05478(10) 0.64561(8) 0.0378(4) Uani 1 1 d . . . . .
H65 H 0.351295 1.093194 0.667235 0.045 Uiso 1 1 calc R U . . .
C66 C 0.30530(16) 1.05066(10) 0.59414(8) 0.0374(4) Uani 1 1 d . . . . .
H66 H 0.257736 1.086801 0.580225 0.045 Uiso 1 1 calc R U . . .
C67 C 0.31827(14) 0.99415(9) 0.56266(7) 0.0302(4) Uani 1 1 d . . . . .
H67 H 0.279663 0.992095 0.527331 0.036 Uiso 1 1 calc R U . . .
Cu01 Cu 0.33282(2) 0.76132(2) 0.56370(2) 0.01940(6) Uani 1 1 d . . . . .
N1 N 0.40360(10) 0.68990(7) 0.62020(5) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.33248(10) 0.67252(7) 0.51610(5) 0.0196(3) Uani 1 1 d . . . . .
O1 O 0.58624(13) 0.36454(9) 0.83840(6) 0.0513(4) Uani 1 1 d . . . . .
O2 O 0.19623(11) 0.29493(7) 0.35048(6) 0.0383(3) Uani 1 1 d . . . . .
O3 O 0.17276(9) 0.87190(6) 0.50217(4) 0.0239(2) Uani 1 1 d . . . . .
P1 P 0.16116(3) 0.76154(2) 0.57617(2) 0.02255(9) Uani 1 1 d . . . . .
P2 P 0.40020(3) 0.86270(2) 0.54293(2) 0.02112(9) Uani 1 1 d . . . . .
F1 F 0.66119(11) 0.99614(7) 0.74060(6) 0.0551(4) Uani 1 1 d . . . . .
F2 F 0.66072(10) 0.87859(6) 0.74027(5) 0.0428(3) Uani 1 1 d . . . . .
F3 F 0.74746(10) 0.93687(6) 0.81143(4) 0.0420(3) Uani 1 1 d . . . . .
P3 P 0.750000 0.93767(3) 0.750000 0.02335(12) Uani 1 2 d S T P . .
P4A P 0.750000 0.76455(18) 0.250000 0.0343(7) Uani 0.381(5) 2 d DS TU P A 1
F6A F 0.7580(4) 0.7039(3) 0.2922(3) 0.112(3) Uani 0.381(5) 1 d D U P A 1
F5A F 0.8767(3) 0.7637(2) 0.2560(2) 0.0513(12) Uani 0.381(5) 1 d D U P A 1
F4A F 0.7586(5) 0.8204(4) 0.2945(3) 0.101(3) Uani 0.381(5) 1 d D U P A 1
P4 P 0.750000 0.80141(19) 0.250000 0.0857(9) Uani 0.619(5) 2 d DS TU P A 2
F4 F 0.7660(5) 0.8011(3) 0.31234(13) 0.1020(19) Uani 0.619(5) 1 d D U P A 2
F5 F 0.8748(3) 0.8015(2) 0.25389(15) 0.1015(15) Uani 0.619(5) 1 d D U P A 2
F7 F 0.750000 0.8842(2) 0.250000 0.1052(19) Uani 0.619(5) 2 d DS TU P A 2
F6 F 0.750000 0.7175(3) 0.250000 0.103(2) Uani 0.619(5) 2 d DS TU 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
C1 N1 1.334(2) . ?
C1 C2 1.407(2) . ?
C1 C13 1.495(2) . ?
C2 C3 1.376(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(2) . ?
C3 C15 1.482(2) . ?
C4 C11 1.405(2) . ?
C4 C5 1.432(2) . ?
C5 C6 1.356(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.429(2) . ?
C6 H6 0.9500 . ?
C7 C12 1.412(2) . ?
C7 C8 1.424(2) . ?
C8 C9 1.373(2) . ?
C8 C22 1.488(2) . ?
C9 C10 1.407(2) . ?
C9 H9 0.9500 . ?
C10 N2 1.334(2) . ?
C10 C14 1.493(2) . ?
C11 N1 1.3686(19) . ?
C11 C12 1.444(2) . ?
C12 N2 1.364(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.390(2) . ?
C15 C20 1.395(2) . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 O1 1.366(2) . ?
C18 C19 1.390(3) . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O1 1.419(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.383(2) . ?
C22 C23 1.391(2) . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 O2 1.364(2) . ?
C25 C26 1.387(3) . ?
C26 C27 1.392(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 O2 1.433(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O3 1.391(2) . ?
C29 C34 1.396(2) . ?
C29 C30 1.396(2) . ?
C30 C31 1.400(2) . ?
C30 P1 1.8277(17) . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.527(3) . ?
C35 C42 1.529(2) . ?
C35 C36 1.530(2) . ?
C35 C43 1.550(3) . ?
C36 C41 1.390(2) . ?
C36 C37 1.392(3) . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(2) . ?
C40 P2 1.8311(17) . ?
C41 O3 1.393(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.396(3) . ?
C44 C45 1.403(3) . ?
C44 P1 1.8271(18) . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.386(3) . ?
C50 C55 1.400(2) . ?
C50 P1 1.8251(17) . ?
C51 C52 1.395(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.386(2) . ?
C56 C57 1.391(3) . ?
C56 P2 1.8259(17) . ?
C57 C58 1.384(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.389(3) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.393(2) . ?
C62 C63 1.403(2) . ?
C62 P2 1.8355(17) . ?
C63 C64 1.385(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.388(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
Cu01 N1 2.0816(13) . ?
Cu01 N2 2.1065(13) . ?
Cu01 P2 2.2442(4) . ?
Cu01 P1 2.2882(5) . ?
F1 P3 1.5885(12) . ?
F2 P3 1.6011(12) . ?
F3 P3 1.5912(10) . ?
P4A F4A 1.562(5) . ?
P4A F4A 1.562(5) 2_655 ?
P4A F6A 1.588(4) 2_655 ?
P4A F6A 1.588(4) . ?
P4A F5A 1.605(4) 2_655 ?
P4A F5A 1.605(4) . ?
P4 F4 1.581(3) 2_655 ?
P4 F4 1.581(3) . ?
P4 F5 1.586(4) 2_655 ?
P4 F5 1.586(4) . ?
P4 F7 1.597(5) . ?
P4 F6 1.618(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.77(14) . . ?
N1 C1 C13 118.08(14) . . ?
C2 C1 C13 120.15(14) . . ?
C3 C2 C1 121.20(15) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 117.84(15) . . ?
C2 C3 C15 120.23(14) . . ?
C4 C3 C15 121.93(15) . . ?
C11 C4 C3 117.65(14) . . ?
C11 C4 C5 119.24(14) . . ?
C3 C4 C5 123.10(15) . . ?
C6 C5 C4 121.14(15) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.13(15) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C12 C7 C8 117.72(14) . . ?
C12 C7 C6 119.26(14) . . ?
C8 C7 C6 122.98(14) . . ?
C9 C8 C7 117.39(14) . . ?
C9 C8 C22 118.90(14) . . ?
C7 C8 C22 123.68(14) . . ?
C8 C9 C10 121.64(15) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
N2 C10 C9 121.79(15) . . ?
N2 C10 C14 118.24(14) . . ?
C9 C10 C14 119.97(14) . . ?
N1 C11 C4 123.36(14) . . ?
N1 C11 C12 116.88(13) . . ?
C4 C11 C12 119.75(14) . . ?
N2 C12 C7 123.49(14) . . ?
N2 C12 C11 117.08(13) . . ?
C7 C12 C11 119.43(14) . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.44(15) . . ?
C16 C15 C3 121.74(15) . . ?
C20 C15 C3 119.79(15) . . ?
C17 C16 C15 121.50(16) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.12(17) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
O1 C18 C19 115.77(17) . . ?
O1 C18 C17 124.16(18) . . ?
C19 C18 C17 120.06(16) . . ?
C20 C19 C18 120.14(17) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.72(17) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.73(15) . . ?
C27 C22 C8 122.63(15) . . ?
C23 C22 C8 119.48(15) . . ?
C24 C23 C22 121.26(16) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 120.23(16) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O2 C25 C24 115.87(16) . . ?
O2 C25 C26 124.68(16) . . ?
C24 C25 C26 119.45(16) . . ?
C25 C26 C27 119.48(17) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C26 121.75(17) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C34 119.26(15) . . ?
O3 C29 C30 116.92(14) . . ?
C34 C29 C30 123.81(16) . . ?
C29 C30 C31 117.38(16) . . ?
C29 C30 P1 116.96(13) . . ?
C31 C30 P1 125.64(14) . . ?
C32 C31 C30 120.26(17) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.56(17) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 121.18(17) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 116.76(17) . . ?
C33 C34 C35 125.29(16) . . ?
C29 C34 C35 117.94(15) . . ?
C34 C35 C42 111.83(15) . . ?
C34 C35 C36 106.54(13) . . ?
C42 C35 C36 112.15(16) . . ?
C34 C35 C43 108.69(16) . . ?
C42 C35 C43 109.08(15) . . ?
C36 C35 C43 108.42(14) . . ?
C41 C36 C37 116.92(16) . . ?
C41 C36 C35 117.62(16) . . ?
C37 C36 C35 125.42(15) . . ?
C38 C37 C36 120.91(16) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C39 C38 C37 120.71(17) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.19(16) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 117.27(15) . . ?
C39 C40 P2 124.15(13) . . ?
C41 C40 P2 118.41(12) . . ?
C36 C41 O3 119.60(15) . . ?
C36 C41 C40 123.96(16) . . ?
O3 C41 C40 116.42(14) . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C35 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 118.60(17) . . ?
C49 C44 P1 120.94(14) . . ?
C45 C44 P1 119.25(14) . . ?
C46 C45 C44 120.53(19) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 120.13(19) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.01(18) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.26(19) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 120.46(19) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C51 C50 C55 119.73(16) . . ?
C51 C50 P1 119.88(13) . . ?
C55 C50 P1 120.35(14) . . ?
C50 C51 C52 120.01(18) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 119.75(18) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.51(17) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 119.97(18) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C50 120.02(18) . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
C61 C56 C57 118.70(16) . . ?
C61 C56 P2 123.64(14) . . ?
C57 C56 P2 117.63(13) . . ?
C58 C57 C56 120.45(18) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 120.43(19) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 119.24(18) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 120.64(18) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C56 C61 C60 120.49(17) . . ?
C56 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C67 C62 C63 118.38(16) . . ?
C67 C62 P2 121.69(13) . . ?
C63 C62 P2 119.88(13) . . ?
C64 C63 C62 120.45(17) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.61(17) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 119.27(18) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C67 120.54(18) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C66 C67 C62 120.74(17) . . ?
C66 C67 H67 119.6 . . ?
C62 C67 H67 119.6 . . ?
N1 Cu01 N2 79.71(5) . . ?
N1 Cu01 P2 127.39(4) . . ?
N2 Cu01 P2 121.75(4) . . ?
N1 Cu01 P1 101.81(4) . . ?
N2 Cu01 P1 100.96(4) . . ?
P2 Cu01 P1 117.284(17) . . ?
C1 N1 C11 118.15(13) . . ?
C1 N1 Cu01 128.48(11) . . ?
C11 N1 Cu01 112.69(10) . . ?
C10 N2 C12 117.88(13) . . ?
C10 N2 Cu01 128.98(11) . . ?
C12 N2 Cu01 111.90(10) . . ?
C18 O1 C21 117.21(18) . . ?
C25 O2 C28 117.36(15) . . ?
C29 O3 C41 114.44(13) . . ?
C50 P1 C44 103.87(8) . . ?
C50 P1 C30 101.60(8) . . ?
C44 P1 C30 105.97(8) . . ?
C50 P1 Cu01 122.16(6) . . ?
C44 P1 Cu01 106.70(5) . . ?
C30 P1 Cu01 115.07(6) . . ?
C56 P2 C40 104.01(8) . . ?
C56 P2 C62 104.31(8) . . ?
C40 P2 C62 102.59(7) . . ?
C56 P2 Cu01 113.54(5) . . ?
C40 P2 Cu01 110.83(5) . . ?
C62 P2 Cu01 119.91(6) . . ?
F1 P3 F1 89.56(12) 2_656 . ?
F1 P3 F3 90.43(7) 2_656 . ?
F1 P3 F3 90.35(7) . . ?
F1 P3 F3 90.36(7) 2_656 2_656 ?
F1 P3 F3 90.44(7) . 2_656 ?
F3 P3 F3 178.89(10) . 2_656 ?
F1 P3 F2 90.58(7) 2_656 2_656 ?
F1 P3 F2 179.71(8) . 2_656 ?
F3 P3 F2 89.39(6) . 2_656 ?
F3 P3 F2 89.82(6) 2_656 2_656 ?
F1 P3 F2 179.70(8) 2_656 . ?
F1 P3 F2 90.58(7) . . ?
F3 P3 F2 89.82(6) . . ?
F3 P3 F2 89.38(6) 2_656 . ?
F2 P3 F2 89.28(10) 2_656 . ?
F4A P4A F4A 92.9(8) . 2_655 ?
F4A P4A F6A 176.1(6) . 2_655 ?
F4A P4A F6A 91.0(4) 2_655 2_655 ?
F4A P4A F6A 91.0(4) . . ?
F4A P4A F6A 176.1(6) 2_655 . ?
F6A P4A F6A 85.1(6) 2_655 . ?
F4A P4A F5A 90.2(3) . 2_655 ?
F4A P4A F5A 90.6(3) 2_655 2_655 ?
F6A P4A F5A 89.8(2) 2_655 2_655 ?
F6A P4A F5A 89.3(3) . 2_655 ?
F4A P4A F5A 90.6(3) . . ?
F4A P4A F5A 90.2(3) 2_655 . ?
F6A P4A F5A 89.3(3) 2_655 . ?
F6A P4A F5A 89.8(2) . . ?
F5A P4A F5A 178.8(4) 2_655 . ?
F4 P4 F4 179.6(4) 2_655 . ?
F4 P4 F5 90.3(2) 2_655 2_655 ?
F4 P4 F5 89.7(2) . 2_655 ?
F4 P4 F5 89.7(2) 2_655 . ?
F4 P4 F5 90.3(2) . . ?
F5 P4 F5 179.9(4) 2_655 . ?
F4 P4 F7 90.2(2) 2_655 . ?
F4 P4 F7 90.2(2) . . ?
F5 P4 F7 89.95(18) 2_655 . ?
F5 P4 F7 89.95(18) . . ?
F4 P4 F6 89.8(2) 2_655 . ?
F4 P4 F6 89.8(2) . . ?
F5 P4 F6 90.05(18) 2_655 . ?
F5 P4 F6 90.05(18) . . ?
F7 P4 F6 180.0 . . ?

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
N1 C1 C2 C3 -1.7(3) . . . . ?
C13 C1 C2 C3 177.39(17) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C1 C2 C3 C15 -178.35(16) . . . . ?
C2 C3 C4 C11 -0.6(2) . . . . ?
C15 C3 C4 C11 179.63(15) . . . . ?
C2 C3 C4 C5 178.05(16) . . . . ?
C15 C3 C4 C5 -1.7(3) . . . . ?
C11 C4 C5 C6 -2.4(3) . . . . ?
C3 C4 C5 C6 178.99(17) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C5 C6 C7 C12 0.4(2) . . . . ?
C5 C6 C7 C8 -177.37(16) . . . . ?
C12 C7 C8 C9 2.3(2) . . . . ?
C6 C7 C8 C9 -179.86(16) . . . . ?
C12 C7 C8 C22 -175.69(15) . . . . ?
C6 C7 C8 C22 2.1(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C22 C8 C9 C10 178.24(16) . . . . ?
C8 C9 C10 N2 -2.5(3) . . . . ?
C8 C9 C10 C14 178.08(17) . . . . ?
C3 C4 C11 N1 -0.9(2) . . . . ?
C5 C4 C11 N1 -179.60(15) . . . . ?
C3 C4 C11 C12 179.55(14) . . . . ?
C5 C4 C11 C12 0.9(2) . . . . ?
C8 C7 C12 N2 -2.8(2) . . . . ?
C6 C7 C12 N2 179.35(15) . . . . ?
C8 C7 C12 C11 176.00(14) . . . . ?
C6 C7 C12 C11 -1.9(2) . . . . ?
N1 C11 C12 N2 0.5(2) . . . . ?
C4 C11 C12 N2 -179.93(14) . . . . ?
N1 C11 C12 C7 -178.32(14) . . . . ?
C4 C11 C12 C7 1.2(2) . . . . ?
C2 C3 C15 C16 122.59(19) . . . . ?
C4 C3 C15 C16 -57.6(2) . . . . ?
C2 C3 C15 C20 -55.4(2) . . . . ?
C4 C3 C15 C20 124.38(19) . . . . ?
C20 C15 C16 C17 0.8(3) . . . . ?
C3 C15 C16 C17 -177.28(16) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 O1 179.54(19) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
O1 C18 C19 C20 -178.3(2) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C18 C19 C20 C15 -1.4(3) . . . . ?
C16 C15 C20 C19 0.6(3) . . . . ?
C3 C15 C20 C19 178.63(18) . . . . ?
C9 C8 C22 C27 115.2(2) . . . . ?
C7 C8 C22 C27 -66.8(2) . . . . ?
C9 C8 C22 C23 -60.1(2) . . . . ?
C7 C8 C22 C23 117.90(19) . . . . ?
C27 C22 C23 C24 -1.6(3) . . . . ?
C8 C22 C23 C24 173.98(17) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C23 C24 C25 O2 -177.10(18) . . . . ?
C23 C24 C25 C26 3.1(3) . . . . ?
O2 C25 C26 C27 178.31(19) . . . . ?
C24 C25 C26 C27 -1.9(3) . . . . ?
C23 C22 C27 C26 2.8(3) . . . . ?
C8 C22 C27 C26 -172.62(18) . . . . ?
C25 C26 C27 C22 -1.1(3) . . . . ?
O3 C29 C30 C31 178.56(14) . . . . ?
C34 C29 C30 C31 -2.7(3) . . . . ?
O3 C29 C30 P1 -3.0(2) . . . . ?
C34 C29 C30 P1 175.81(14) . . . . ?
C29 C30 C31 C32 2.1(3) . . . . ?
P1 C30 C31 C32 -176.24(14) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C32 C33 C34 C29 0.5(3) . . . . ?
C32 C33 C34 C35 179.99(17) . . . . ?
O3 C29 C34 C33 -179.86(15) . . . . ?
C30 C29 C34 C33 1.4(3) . . . . ?
O3 C29 C34 C35 0.6(2) . . . . ?
C30 C29 C34 C35 -178.16(16) . . . . ?
C33 C34 C35 C42 -19.7(3) . . . . ?
C29 C34 C35 C42 159.83(16) . . . . ?
C33 C34 C35 C36 -142.54(17) . . . . ?
C29 C34 C35 C36 37.0(2) . . . . ?
C33 C34 C35 C43 100.8(2) . . . . ?
C29 C34 C35 C43 -79.68(19) . . . . ?
C34 C35 C36 C41 -40.3(2) . . . . ?
C42 C35 C36 C41 -162.95(15) . . . . ?
C43 C35 C36 C41 76.55(19) . . . . ?
C34 C35 C36 C37 142.27(17) . . . . ?
C42 C35 C36 C37 19.6(2) . . . . ?
C43 C35 C36 C37 -100.9(2) . . . . ?
C41 C36 C37 C38 -1.0(2) . . . . ?
C35 C36 C37 C38 176.45(16) . . . . ?
C36 C37 C38 C39 -0.9(3) . . . . ?
C37 C38 C39 C40 1.9(3) . . . . ?
C38 C39 C40 C41 -0.8(2) . . . . ?
C38 C39 C40 P2 174.39(13) . . . . ?
C37 C36 C41 O3 -176.31(14) . . . . ?
C35 C36 C41 O3 6.0(2) . . . . ?
C37 C36 C41 C40 2.2(2) . . . . ?
C35 C36 C41 C40 -175.51(15) . . . . ?
C39 C40 C41 C36 -1.3(2) . . . . ?
P2 C40 C41 C36 -176.74(13) . . . . ?
C39 C40 C41 O3 177.25(14) . . . . ?
P2 C40 C41 O3 1.78(19) . . . . ?
C49 C44 C45 C46 -0.5(3) . . . . ?
P1 C44 C45 C46 -168.07(14) . . . . ?
C44 C45 C46 C47 -0.4(3) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C46 C47 C48 C49 0.1(3) . . . . ?
C47 C48 C49 C44 -1.0(3) . . . . ?
C45 C44 C49 C48 1.2(3) . . . . ?
P1 C44 C49 C48 168.51(14) . . . . ?
C55 C50 C51 C52 0.9(3) . . . . ?
P1 C50 C51 C52 178.37(14) . . . . ?
C50 C51 C52 C53 0.1(3) . . . . ?
C51 C52 C53 C54 -1.1(3) . . . . ?
C52 C53 C54 C55 1.1(3) . . . . ?
C53 C54 C55 C50 -0.1(3) . . . . ?
C51 C50 C55 C54 -0.9(3) . . . . ?
P1 C50 C55 C54 -178.34(14) . . . . ?
C61 C56 C57 C58 -1.3(3) . . . . ?
P2 C56 C57 C58 -179.42(18) . . . . ?
C56 C57 C58 C59 2.2(4) . . . . ?
C57 C58 C59 C60 -1.0(3) . . . . ?
C58 C59 C60 C61 -1.0(3) . . . . ?
C57 C56 C61 C60 -0.7(3) . . . . ?
P2 C56 C61 C60 177.33(15) . . . . ?
C59 C60 C61 C56 1.8(3) . . . . ?
C67 C62 C63 C64 1.1(3) . . . . ?
P2 C62 C63 C64 -176.53(14) . . . . ?
C62 C63 C64 C65 0.0(3) . . . . ?
C63 C64 C65 C66 -1.0(3) . . . . ?
C64 C65 C66 C67 0.9(3) . . . . ?
C65 C66 C67 C62 0.3(3) . . . . ?
C63 C62 C67 C66 -1.3(3) . . . . ?
P2 C62 C67 C66 176.36(15) . . . . ?
C2 C1 N1 C11 0.2(2) . . . . ?
C13 C1 N1 C11 -178.92(15) . . . . ?
C2 C1 N1 Cu01 169.97(12) . . . . ?
C13 C1 N1 Cu01 -9.2(2) . . . . ?
C4 C11 N1 C1 1.1(2) . . . . ?
C12 C11 N1 C1 -179.36(14) . . . . ?
C4 C11 N1 Cu01 -170.21(12) . . . . ?
C12 C11 N1 Cu01 9.32(17) . . . . ?
C9 C10 N2 C12 2.2(2) . . . . ?
C14 C10 N2 C12 -178.42(15) . . . . ?
C9 C10 N2 Cu01 -163.95(13) . . . . ?
C14 C10 N2 Cu01 15.5(2) . . . . ?
C7 C12 N2 C10 0.5(2) . . . . ?
C11 C12 N2 C10 -178.31(14) . . . . ?
C7 C12 N2 Cu01 168.88(12) . . . . ?
C11 C12 N2 Cu01 -9.90(17) . . . . ?
C19 C18 O1 C21 174.8(3) . . . . ?
C17 C18 O1 C21 -4.4(4) . . . . ?
C24 C25 O2 C28 171.81(19) . . . . ?
C26 C25 O2 C28 -8.4(3) . . . . ?
C34 C29 O3 C41 -39.2(2) . . . . ?
C30 C29 O3 C41 139.67(15) . . . . ?
C36 C41 O3 C29 35.7(2) . . . . ?
C40 C41 O3 C29 -142.89(14) . . . . ?
C51 C50 P1 C44 131.48(14) . . . . ?
C55 C50 P1 C44 -51.09(15) . . . . ?
C51 C50 P1 C30 -118.64(14) . . . . ?
C55 C50 P1 C30 58.79(15) . . . . ?
C51 C50 P1 Cu01 11.16(16) . . . . ?
C55 C50 P1 Cu01 -171.42(11) . . . . ?
C49 C44 P1 C50 155.81(14) . . . . ?
C45 C44 P1 C50 -36.93(15) . . . . ?
C49 C44 P1 C30 49.18(16) . . . . ?
C45 C44 P1 C30 -143.56(14) . . . . ?
C49 C44 P1 Cu01 -73.91(15) . . . . ?
C45 C44 P1 Cu01 93.35(14) . . . . ?
C29 C30 P1 C50 88.71(14) . . . . ?
C31 C30 P1 C50 -92.97(16) . . . . ?
C29 C30 P1 C44 -163.03(13) . . . . ?
C31 C30 P1 C44 15.29(17) . . . . ?
C29 C30 P1 Cu01 -45.40(14) . . . . ?
C31 C30 P1 Cu01 132.93(14) . . . . ?
C61 C56 P2 C40 96.55(16) . . . . ?
C57 C56 P2 C40 -85.46(16) . . . . ?
C61 C56 P2 C62 -10.64(17) . . . . ?
C57 C56 P2 C62 167.36(15) . . . . ?
C61 C56 P2 Cu01 -142.90(14) . . . . ?
C57 C56 P2 Cu01 35.10(16) . . . . ?
C39 C40 P2 C56 -2.26(16) . . . . ?
C41 C40 P2 C56 172.87(13) . . . . ?
C39 C40 P2 C62 106.21(15) . . . . ?
C41 C40 P2 C62 -78.66(14) . . . . ?
C39 C40 P2 Cu01 -124.63(13) . . . . ?
C41 C40 P2 Cu01 50.50(14) . . . . ?
C67 C62 P2 C56 123.74(15) . . . . ?
C63 C62 P2 C56 -58.68(15) . . . . ?
C67 C62 P2 C40 15.50(16) . . . . ?
C63 C62 P2 C40 -166.91(14) . . . . ?
C67 C62 P2 Cu01 -107.78(14) . . . . ?
C63 C62 P2 Cu01 69.81(15) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_tsc3ck
_database_code_depnum_ccdc_archive 'CCDC 2237581'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2023-01-23 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C43 H38 Cu N2 O P2, F6 P, 2 (C H2 Cl2), 1/2 (C6 H14) '
_chemical_formula_sum            'C48 H49 Cl4 Cu F6 N2 O P3'
_chemical_formula_weight         1082.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.75210(10)
_cell_length_b                   15.5514(2)
_cell_length_c                   16.6886(3)
_cell_angle_alpha                94.0490(10)
_cell_angle_beta                 99.3730(10)
_cell_angle_gamma                100.6840(10)
_cell_volume                     2440.59(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    81400
_cell_measurement_theta_min      2.699
_cell_measurement_theta_max      77.413

_exptl_crystal_description       fragment
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.102
_shelx_estimated_absorpt_T_min   0.354
_shelx_estimated_absorpt_T_max   0.578
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
 Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
 Empirical correction (ABSPACK) includes:
    - Absorption correction using spherical harmonics
    - Frame scaling
    - Detector area scaling
;



_exptl_crystal_recrystallization_method 
;
 From a solution in DCM and n-hexane at rt.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a HAMPTON
 loop and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 93 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω.
 Each frame was exposured for 0.5 s (low 2θ angles) or 1.5 s (high 2θ angles).
 Nominal crystal to detector distance 32 mm.
;




_diffrn_radiation_wavelength     1.54184
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142083
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.698
_diffrn_reflns_theta_max         77.692
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10316
_reflns_number_gt                9809
_reflns_threshold_expression     'I > 2σ(I)'


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)
;
_computing_molecular_graphics    
;

;
_computing_publication_material  
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;




_refine_special_details          
;
 A disordered [PF6]- ion was refined using a split atom model (0.891(3) SOF
 of main component); a common ADP were refined for each disordered atom pair 
 (EADP).

 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.


 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;




_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+2.6896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10316
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.70884(3) 0.71670(2) 0.34950(2) 0.02251(9) Uani 1 1 d . . . . .
P1 P 0.68289(5) 0.71804(3) 0.21161(3) 0.02155(12) Uani 1 1 d . . . . .
P2 P 0.61075(5) 0.82037(3) 0.40973(3) 0.02061(11) Uani 1 1 d . . . . .
O1 O 0.69881(15) 0.90102(9) 0.27385(9) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.6274(2) 0.59425(13) 0.37751(13) 0.0318(4) Uani 1 1 d . . . . .
N2 N 0.9055(2) 0.71817(13) 0.41238(12) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.7855(2) 0.89858(14) 0.21570(13) 0.0223(4) Uani 1 1 d . . . . .
C2 C 0.7764(2) 0.81605(14) 0.17383(13) 0.0224(4) Uani 1 1 d . . . . .
C3 C 0.8589(2) 0.81280(15) 0.11279(13) 0.0257(4) Uani 1 1 d . . . . .
H3 H 0.854647 0.758384 0.081874 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9467(2) 0.88834(15) 0.09701(14) 0.0275(4) Uani 1 1 d . . . . .
H4 H 1.001062 0.885274 0.054905 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9560(2) 0.96839(15) 0.14221(14) 0.0267(4) Uani 1 1 d . . . . .
H5 H 1.018179 1.019213 0.131465 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8750(2) 0.97507(14) 0.20322(13) 0.0237(4) Uani 1 1 d . . . . .
C7 C 0.8765(2) 1.06076(14) 0.25475(14) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.8496(2) 1.03683(14) 0.33875(14) 0.0239(4) Uani 1 1 d . . . . .
C9 C 0.9056(2) 1.09011(14) 0.41237(14) 0.0270(4) Uani 1 1 d . . . . .
H9 H 0.969785 1.144111 0.412237 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8688(2) 1.06511(15) 0.48543(14) 0.0278(4) Uani 1 1 d . . . . .
H10 H 0.907519 1.102406 0.534577 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7759(2) 0.98620(14) 0.48766(13) 0.0248(4) Uani 1 1 d . . . . .
H11 H 0.750867 0.970181 0.538029 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7195(2) 0.93046(14) 0.41588(13) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.7581(2) 0.95815(14) 0.34341(13) 0.0222(4) Uani 1 1 d . . . . .
C14 C 1.0165(3) 1.12618(16) 0.26077(17) 0.0359(5) Uani 1 1 d . . . . .
H14A H 1.094610 1.100816 0.287460 0.054 Uiso 1 1 calc R U . . .
H14B H 1.012959 1.180726 0.292877 0.054 Uiso 1 1 calc R U . . .
H14C H 1.031596 1.138955 0.205847 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7539(3) 1.10217(16) 0.21449(15) 0.0332(5) Uani 1 1 d . . . . .
H15A H 0.765889 1.113383 0.158744 0.050 Uiso 1 1 calc R U . . .
H15B H 0.754518 1.157728 0.246285 0.050 Uiso 1 1 calc R U . . .
H15C H 0.663335 1.061683 0.212865 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4947(2) 0.70652(14) 0.17044(13) 0.0247(4) Uani 1 1 d . . . . .
C17 C 0.4064(2) 0.62883(15) 0.18359(14) 0.0289(4) Uani 1 1 d . . . . .
H17 H 0.446359 0.585780 0.211769 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2617(2) 0.61429(16) 0.15590(15) 0.0313(5) Uani 1 1 d . . . . .
H18 H 0.202822 0.560871 0.164017 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2024(2) 0.67788(17) 0.11620(15) 0.0329(5) Uani 1 1 d . . . . .
H19 H 0.102908 0.668275 0.097528 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2889(3) 0.75524(18) 0.10395(16) 0.0348(5) Uani 1 1 d . . . . .
H20 H 0.248154 0.798861 0.077172 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4350(2) 0.76975(16) 0.13053(14) 0.0298(5) Uani 1 1 d . . . . .
H21 H 0.493773 0.822769 0.121367 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7287(2) 0.62939(14) 0.14996(14) 0.0248(4) Uani 1 1 d . . . . .
C23 C 0.6621(2) 0.60321(15) 0.06919(14) 0.0289(4) Uani 1 1 d . . . . .
H23 H 0.588005 0.630442 0.045376 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7031(3) 0.53770(16) 0.02334(15) 0.0335(5) Uani 1 1 d . . . . .
H24 H 0.656550 0.519668 -0.031466 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8127(3) 0.49847(16) 0.05787(17) 0.0346(5) Uani 1 1 d . . . . .
H25 H 0.842270 0.454513 0.026158 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8786(2) 0.52324(15) 0.13815(16) 0.0324(5) Uani 1 1 d . . . . .
H26 H 0.952770 0.495914 0.161647 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8363(2) 0.58837(14) 0.18470(15) 0.0272(4) Uani 1 1 d . . . . .
H27 H 0.880788 0.604785 0.240072 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4356(2) 0.83237(14) 0.35969(13) 0.0231(4) Uani 1 1 d . . . . .
C29 C 0.3312(2) 0.75571(15) 0.33895(13) 0.0266(4) Uani 1 1 d . . . . .
H29 H 0.354618 0.700016 0.347434 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1926(2) 0.76110(17) 0.30581(14) 0.0317(5) Uani 1 1 d . . . . .
H30 H 0.121562 0.709004 0.292037 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1581(2) 0.84189(18) 0.29293(14) 0.0319(5) Uani 1 1 d . . . . .
H31 H 0.063328 0.845249 0.270838 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2614(2) 0.91797(17) 0.31216(14) 0.0314(5) Uani 1 1 d . . . . .
H32 H 0.237685 0.973338 0.302434 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4003(2) 0.91350(15) 0.34578(14) 0.0268(4) Uani 1 1 d . . . . .
H33 H 0.470792 0.965844 0.359218 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5849(2) 0.81210(13) 0.51522(13) 0.0223(4) Uani 1 1 d . . . . .
C35 C 0.6663(2) 0.76495(14) 0.56474(14) 0.0257(4) Uani 1 1 d . . . . .
H35 H 0.731888 0.736068 0.542953 0.031 Uiso 1 1 calc R U . . .
C36 C 0.6520(2) 0.75988(15) 0.64597(14) 0.0296(5) Uani 1 1 d . . . . .
H36 H 0.708549 0.728169 0.679674 0.036 Uiso 1 1 calc R U . . .
C37 C 0.5548(2) 0.80132(15) 0.67784(14) 0.0295(5) Uani 1 1 d . . . . .
H37 H 0.545342 0.798149 0.733374 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4719(2) 0.84723(16) 0.62844(15) 0.0304(5) Uani 1 1 d . . . . .
H38 H 0.404933 0.874972 0.650070 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4864(2) 0.85276(15) 0.54771(14) 0.0275(4) Uani 1 1 d . . . . .
H39 H 0.429269 0.884281 0.514165 0.033 Uiso 1 1 calc R U . . .
C40 C 0.6129(3) 0.52688(17) 0.40057(16) 0.0364(5) Uani 1 1 d . . . . .
C41 C 0.5946(4) 0.4400(2) 0.4300(2) 0.0561(8) Uani 1 1 d . . . . .
H41A H 0.645943 0.403034 0.401154 0.084 Uiso 1 1 calc R U . . .
H41B H 0.493489 0.412802 0.419963 0.084 Uiso 1 1 calc R U . . .
H41C H 0.631994 0.445907 0.488755 0.084 Uiso 1 1 calc R U . . .
C42 C 1.0040(2) 0.70333(15) 0.45068(14) 0.0278(4) Uani 1 1 d . . . . .
C43 C 1.1310(3) 0.68483(17) 0.49943(16) 0.0347(5) Uani 1 1 d . . . . .
H43A H 1.215190 0.719550 0.483682 0.052 Uiso 1 1 calc R U . . .
H43B H 1.132161 0.622066 0.490070 0.052 Uiso 1 1 calc R U . . .
H43C H 1.131272 0.700418 0.557399 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24043(7) 0.20776(5) 0.10801(4) 0.04230(15) Uani 1 1 d . . . . .
Cl2 Cl -0.01066(8) 0.28519(6) 0.07656(5) 0.0565(2) Uani 1 1 d . . . . .
C44 C 0.1695(3) 0.3024(2) 0.1230(2) 0.0477(7) Uani 1 1 d . . . . .
H44A H 0.224266 0.351683 0.099783 0.057 Uiso 1 1 calc R U . . .
H44B H 0.178625 0.319042 0.182253 0.057 Uiso 1 1 calc R U . . .
Cl3 Cl -0.37871(8) 0.28595(5) 0.09052(6) 0.0583(2) Uani 1 1 d . . . . .
Cl4 Cl -0.46804(9) 0.40561(5) 0.20507(5) 0.0567(2) Uani 1 1 d . . . . .
C45 C -0.3407(3) 0.3414(2) 0.1894(2) 0.0494(7) Uani 1 1 d . . . . .
H45A H -0.245522 0.380031 0.198083 0.059 Uiso 1 1 calc R U . . .
H45B H -0.338832 0.297886 0.229914 0.059 Uiso 1 1 calc R U . . .
P3 P 0.10050(8) 0.44327(4) 0.35160(4) 0.03811(16) Uani 1 1 d . . . . .
F1 F 0.1157(3) 0.54357(13) 0.33623(15) 0.0723(6) Uani 1 1 d . . . . .
F2 F 0.0798(2) 0.34095(12) 0.36673(13) 0.0580(5) Uani 1 1 d . . . . .
F3 F 0.1034(3) 0.46607(14) 0.44732(12) 0.0495(5) Uani 0.891(3) 1 d . . P A 1
F4 F 0.0989(4) 0.4200(2) 0.25754(14) 0.0782(9) Uani 0.891(3) 1 d . . P A 1
F5 F 0.2678(2) 0.45062(19) 0.3695(2) 0.0712(7) Uani 0.891(3) 1 d . . P A 1
F6 F -0.0684(2) 0.43311(16) 0.33721(16) 0.0620(6) Uani 0.891(3) 1 d . . P A 1
F3A F 0.168(2) 0.4735(12) 0.4319(11) 0.0495(5) Uani 0.109(3) 1 d . . P A 2
F4A F 0.006(4) 0.3970(18) 0.2584(13) 0.0782(9) Uani 0.109(3) 1 d . . P A 2
F5A F 0.240(2) 0.4283(16) 0.3110(17) 0.0712(7) Uani 0.109(3) 1 d . . P A 2
F6A F -0.015(2) 0.4635(14) 0.3844(14) 0.0620(6) Uani 0.109(3) 1 d . . P A 2
C46 C 0.3495(3) 1.0000(2) 0.12705(19) 0.0453(6) Uani 1 1 d . . . . .
H46A H 0.422413 0.965734 0.143240 0.068 Uiso 1 1 calc R U . . .
H46B H 0.263593 0.976061 0.147962 0.068 Uiso 1 1 calc R U . . .
H46C H 0.384548 1.061521 0.149652 0.068 Uiso 1 1 calc R U . . .
C47 C 0.3157(3) 0.9949(2) 0.03534(19) 0.0443(6) Uani 1 1 d . . . . .
H47A H 0.242659 1.030062 0.019599 0.053 Uiso 1 1 calc R U . . .
H47B H 0.275109 0.932971 0.013254 0.053 Uiso 1 1 calc R U . . .
C48 C 0.4444(3) 1.02794(18) -0.00345(17) 0.0383(5) Uani 1 1 d . . . . .
H48A H 0.410990 1.032224 -0.062034 0.046 Uiso 1 1 calc R U . . .
H48B H 0.489248 1.088045 0.022300 0.046 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 N2 2.0259(19) . ?
Cu1 N1 2.040(2) . ?
Cu1 P1 2.2758(6) . ?
Cu1 P2 2.2761(6) . ?
P1 C16 1.823(2) . ?
P1 C22 1.827(2) . ?
P1 C2 1.833(2) . ?
P2 C28 1.823(2) . ?
P2 C12 1.826(2) . ?
P2 C34 1.829(2) . ?
O1 C13 1.384(3) . ?
O1 C1 1.390(2) . ?
N1 C40 1.134(3) . ?
N2 C42 1.135(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.530(3) . ?
C7 C8 1.526(3) . ?
C7 C14 1.528(3) . ?
C7 C15 1.543(3) . ?
C8 C13 1.390(3) . ?
C8 C9 1.402(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.388(3) . ?
C16 C17 1.401(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 C27 1.395(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.393(3) . ?
C28 C29 1.398(3) . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 C39 1.401(3) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.460(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.455(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
Cl1 C44 1.758(3) . ?
Cl2 C44 1.763(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Cl3 C45 1.757(4) . ?
Cl4 C45 1.771(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
P3 F3A 1.400(18) . ?
P3 F6A 1.406(19) . ?
P3 F1 1.582(2) . ?
P3 F4 1.583(2) . ?
P3 F5 1.591(2) . ?
P3 F6 1.601(2) . ?
P3 F3 1.606(2) . ?
P3 F2 1.6095(19) . ?
P3 F5A 1.66(2) . ?
P3 F4A 1.71(3) . ?
C46 C47 1.505(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.527(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C48 1.506(5) 2_675 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 93.68(8) . . ?
N2 Cu1 P1 117.68(6) . . ?
N1 Cu1 P1 110.02(6) . . ?
N2 Cu1 P2 110.09(6) . . ?
N1 Cu1 P2 110.90(6) . . ?
P1 Cu1 P2 112.88(2) . . ?
C16 P1 C22 101.39(10) . . ?
C16 P1 C2 107.16(10) . . ?
C22 P1 C2 101.89(10) . . ?
C16 P1 Cu1 108.21(7) . . ?
C22 P1 Cu1 119.73(7) . . ?
C2 P1 Cu1 116.85(7) . . ?
C28 P2 C12 103.90(9) . . ?
C28 P2 C34 101.62(9) . . ?
C12 P2 C34 102.33(10) . . ?
C28 P2 Cu1 116.78(7) . . ?
C12 P2 Cu1 111.82(7) . . ?
C34 P2 Cu1 118.40(7) . . ?
C13 O1 C1 114.94(16) . . ?
C40 N1 Cu1 164.7(2) . . ?
C42 N2 Cu1 166.8(2) . . ?
C6 C1 O1 119.90(18) . . ?
C6 C1 C2 124.31(19) . . ?
O1 C1 C2 115.79(18) . . ?
C1 C2 C3 116.66(19) . . ?
C1 C2 P1 118.96(15) . . ?
C3 C2 P1 123.62(16) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 116.86(19) . . ?
C1 C6 C7 118.84(18) . . ?
C5 C6 C7 124.28(19) . . ?
C8 C7 C14 111.58(19) . . ?
C8 C7 C6 107.33(17) . . ?
C14 C7 C6 111.58(18) . . ?
C8 C7 C15 108.71(17) . . ?
C14 C7 C15 109.1(2) . . ?
C6 C7 C15 108.50(18) . . ?
C13 C8 C9 116.6(2) . . ?
C13 C8 C7 118.37(19) . . ?
C9 C8 C7 125.0(2) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 117.47(19) . . ?
C11 C12 P2 125.44(17) . . ?
C13 C12 P2 116.90(16) . . ?
O1 C13 C8 120.55(19) . . ?
O1 C13 C12 115.37(18) . . ?
C8 C13 C12 124.1(2) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.3(2) . . ?
C21 C16 P1 124.66(17) . . ?
C17 C16 P1 115.99(17) . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.8(2) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C27 119.3(2) . . ?
C23 C22 P1 122.12(17) . . ?
C27 C22 P1 118.52(17) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.1(2) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C33 C28 C29 119.4(2) . . ?
C33 C28 P2 123.33(17) . . ?
C29 C28 P2 117.14(16) . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.1(2) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C39 119.2(2) . . ?
C35 C34 P2 119.13(16) . . ?
C39 C34 P2 121.68(16) . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C34 120.3(2) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
N1 C40 C41 179.7(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 C43 179.5(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl1 C44 Cl2 111.63(17) . . ?
Cl1 C44 H44A 109.3 . . ?
Cl2 C44 H44A 109.3 . . ?
Cl1 C44 H44B 109.3 . . ?
Cl2 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
Cl3 C45 Cl4 111.63(17) . . ?
Cl3 C45 H45A 109.3 . . ?
Cl4 C45 H45A 109.3 . . ?
Cl3 C45 H45B 109.3 . . ?
Cl4 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
F3A P3 F6A 80.1(12) . . ?
F3A P3 F1 86.4(8) . . ?
F6A P3 F1 80.0(9) . . ?
F1 P3 F4 88.77(15) . . ?
F1 P3 F5 92.31(15) . . ?
F4 P3 F5 89.71(17) . . ?
F1 P3 F6 89.72(13) . . ?
F4 P3 F6 92.19(17) . . ?
F5 P3 F6 177.25(15) . . ?
F1 P3 F3 91.74(12) . . ?
F4 P3 F3 179.28(14) . . ?
F5 P3 F3 89.76(14) . . ?
F6 P3 F3 88.31(13) . . ?
F3A P3 F2 94.4(8) . . ?
F6A P3 F2 98.5(9) . . ?
F1 P3 F2 178.23(13) . . ?
F4 P3 F2 91.26(14) . . ?
F5 P3 F2 89.46(13) . . ?
F6 P3 F2 88.51(12) . . ?
F3 P3 F2 88.25(11) . . ?
F3A P3 F5A 99.7(13) . . ?
F6A P3 F5A 175.1(12) . . ?
F1 P3 F5A 95.0(8) . . ?
F2 P3 F5A 86.4(8) . . ?
F3A P3 F4A 173.2(13) . . ?
F6A P3 F4A 96.4(13) . . ?
F1 P3 F4A 98.9(9) . . ?
F2 P3 F4A 80.3(9) . . ?
F5A P3 F4A 84.2(13) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46 C47 C48 113.5(2) . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C48 C48 C47 115.4(3) 2_675 . ?
C48 C48 H48A 108.4 2_675 . ?
C47 C48 H48A 108.4 . . ?
C48 C48 H48B 108.4 2_675 . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 O1 C1 C6 -36.0(3) . . . . ?
C13 O1 C1 C2 143.11(18) . . . . ?
C6 C1 C2 C3 -3.3(3) . . . . ?
O1 C1 C2 C3 177.62(18) . . . . ?
C6 C1 C2 P1 167.10(17) . . . . ?
O1 C1 C2 P1 -12.0(2) . . . . ?
C16 P1 C2 C1 84.03(18) . . . . ?
C22 P1 C2 C1 -169.94(16) . . . . ?
Cu1 P1 C2 C1 -37.51(18) . . . . ?
C16 P1 C2 C3 -106.29(19) . . . . ?
C22 P1 C2 C3 -0.3(2) . . . . ?
Cu1 P1 C2 C3 132.18(16) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
P1 C2 C3 C4 -168.54(17) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
O1 C1 C6 C5 -178.15(18) . . . . ?
C2 C1 C6 C5 2.8(3) . . . . ?
O1 C1 C6 C7 0.4(3) . . . . ?
C2 C1 C6 C7 -178.66(19) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 -178.8(2) . . . . ?
C1 C6 C7 C8 33.3(3) . . . . ?
C5 C6 C7 C8 -148.3(2) . . . . ?
C1 C6 C7 C14 155.8(2) . . . . ?
C5 C6 C7 C14 -25.7(3) . . . . ?
C1 C6 C7 C15 -84.0(2) . . . . ?
C5 C6 C7 C15 94.4(2) . . . . ?
C14 C7 C8 C13 -157.59(19) . . . . ?
C6 C7 C8 C13 -35.1(2) . . . . ?
C15 C7 C8 C13 82.1(2) . . . . ?
C14 C7 C8 C9 25.3(3) . . . . ?
C6 C7 C8 C9 147.8(2) . . . . ?
C15 C7 C8 C9 -95.0(2) . . . . ?
C13 C8 C9 C10 -0.9(3) . . . . ?
C7 C8 C9 C10 176.25(19) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C10 C11 C12 P2 173.63(16) . . . . ?
C28 P2 C12 C11 111.10(18) . . . . ?
C34 P2 C12 C11 5.6(2) . . . . ?
Cu1 P2 C12 C11 -122.09(17) . . . . ?
C28 P2 C12 C13 -74.10(17) . . . . ?
C34 P2 C12 C13 -179.56(15) . . . . ?
Cu1 P2 C12 C13 52.70(16) . . . . ?
C1 O1 C13 C8 34.2(2) . . . . ?
C1 O1 C13 C12 -145.57(18) . . . . ?
C9 C8 C13 O1 -179.37(17) . . . . ?
C7 C8 C13 O1 3.3(3) . . . . ?
C9 C8 C13 C12 0.4(3) . . . . ?
C7 C8 C13 C12 -176.98(18) . . . . ?
C11 C12 C13 O1 -179.60(17) . . . . ?
P2 C12 C13 O1 5.2(2) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
P2 C12 C13 C8 -174.58(16) . . . . ?
C22 P1 C16 C21 -116.7(2) . . . . ?
C2 P1 C16 C21 -10.3(2) . . . . ?
Cu1 P1 C16 C21 116.54(19) . . . . ?
C22 P1 C16 C17 65.62(18) . . . . ?
C2 P1 C16 C17 172.02(17) . . . . ?
Cu1 P1 C16 C17 -61.16(18) . . . . ?
C21 C16 C17 C18 1.2(3) . . . . ?
P1 C16 C17 C18 179.01(18) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
P1 C16 C21 C20 -177.78(19) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C16 P1 C22 C23 32.2(2) . . . . ?
C2 P1 C22 C23 -78.3(2) . . . . ?
Cu1 P1 C22 C23 151.02(16) . . . . ?
C16 P1 C22 C27 -149.39(18) . . . . ?
C2 P1 C22 C27 100.12(18) . . . . ?
Cu1 P1 C22 C27 -30.6(2) . . . . ?
C27 C22 C23 C24 -0.7(3) . . . . ?
P1 C22 C23 C24 177.72(18) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
P1 C22 C27 C26 -176.99(17) . . . . ?
C25 C26 C27 C22 -0.8(3) . . . . ?
C12 P2 C28 C33 -9.9(2) . . . . ?
C34 P2 C28 C33 96.08(19) . . . . ?
Cu1 P2 C28 C33 -133.55(17) . . . . ?
C12 P2 C28 C29 173.79(17) . . . . ?
C34 P2 C28 C29 -80.22(18) . . . . ?
Cu1 P2 C28 C29 50.15(18) . . . . ?
C33 C28 C29 C30 -1.0(3) . . . . ?
P2 C28 C29 C30 175.49(17) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C29 C28 C33 C32 0.6(3) . . . . ?
P2 C28 C33 C32 -175.62(17) . . . . ?
C31 C32 C33 C28 0.4(3) . . . . ?
C28 P2 C34 C35 151.53(17) . . . . ?
C12 P2 C34 C35 -101.26(18) . . . . ?
Cu1 P2 C34 C35 22.2(2) . . . . ?
C28 P2 C34 C39 -29.1(2) . . . . ?
C12 P2 C34 C39 78.08(19) . . . . ?
Cu1 P2 C34 C39 -158.49(16) . . . . ?
C39 C34 C35 C36 -1.4(3) . . . . ?
P2 C34 C35 C36 177.99(17) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C37 C38 C39 C34 0.0(4) . . . . ?
C35 C34 C39 C38 1.0(3) . . . . ?
P2 C34 C39 C38 -178.31(18) . . . . ?
C46 C47 C48 C48 67.9(4) . . . 2_675 ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.077

