# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1975530'
loop_
_audit_author_name
_audit_author_address
'Katsuhiko Takeuchi'
;National Institute of Advanced Industrial Science and Technology
Japan
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H103 Cu F6 N P3'
_chemical_formula_weight         1228.98

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

_space_group_crystal_system      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                   11.873(3)
_cell_length_b                   17.868(5)
_cell_length_c                   18.028(5)
_cell_angle_alpha                113.263(3)
_cell_angle_beta                 97.23
_cell_angle_gamma                105.296(3)
_cell_volume                     3273.2(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    7030
_cell_measurement_theta_min      2.1899
_cell_measurement_theta_max      30.6566

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.465
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            27772
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.841
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11498
_reflns_number_gt                9389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+1.8198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11498
_refine_ls_number_parameters     771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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 0.41550(3) 0.77138(2) 0.04220(2) 0.02285(12) Uani 1 1 d . . . . .
P1 P 0.52039(7) 0.78297(5) 0.15895(5) 0.02291(18) Uani 1 1 d . . . . .
P2 P 0.28293(7) 0.77230(5) -0.05472(4) 0.01935(17) Uani 1 1 d . . . . .
N1 N 0.3753(2) 0.87581(14) 0.12298(14) 0.0190(5) Uani 1 1 d . . . . .
C1 C 0.5050(3) 0.87056(18) 0.23183(17) 0.0205(6) Uani 1 1 d . . . . .
H1 H 0.551391 0.896547 0.288165 0.025 Uiso 1 1 calc R U . . .
C2 C 0.2403(2) 0.85493(18) 0.00091(18) 0.0214(6) Uani 1 1 d . . . . .
H2 H 0.186892 0.873256 -0.025995 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4172(2) 0.90616(18) 0.20600(17) 0.0192(6) Uani 1 1 d . . . . .
C4 C 0.3756(3) 0.96508(19) 0.2620(2) 0.0292(7) Uani 1 1 d . . . . .
H4 H 0.406163 0.987031 0.320641 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2888(3) 0.9910(2) 0.2306(2) 0.0349(8) Uani 1 1 d . . . . .
H5 H 0.260328 1.032045 0.267909 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2429(3) 0.95760(19) 0.1451(2) 0.0284(7) Uani 1 1 d . . . . .
H6 H 0.182537 0.974824 0.123391 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2869(2) 0.89833(17) 0.09174(18) 0.0204(6) Uani 1 1 d . . . . .
C8 C 0.6310(3) 0.74590(19) 0.19924(17) 0.0212(6) Uani 1 1 d . . . . .
C9 C 0.7504(3) 0.77133(18) 0.19127(17) 0.0225(6) Uani 1 1 d . . . . .
C10 C 0.8326(3) 0.73678(19) 0.21650(18) 0.0230(6) Uani 1 1 d . . . . .
C11 C 0.7961(3) 0.67537(19) 0.24564(18) 0.0238(7) Uani 1 1 d . . . . .
H11 H 0.851944 0.651420 0.261451 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6789(3) 0.64912(19) 0.25165(17) 0.0219(6) Uani 1 1 d . . . . .
C13 C 0.5951(3) 0.68357(19) 0.22916(17) 0.0225(6) Uani 1 1 d . . . . .
C14 C 0.8094(3) 0.8326(2) 0.1564(2) 0.0277(7) Uani 1 1 d . . . . .
C15 C 0.9334(3) 0.8203(2) 0.1539(2) 0.0293(7) Uani 1 1 d . . . . .
H15 H 0.933384 0.785703 0.095343 0.035 Uiso 1 1 calc R U . . .
H15A H 0.998077 0.877493 0.176314 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9578(3) 0.77311(19) 0.20671(19) 0.0266(7) Uani 1 1 d . . . . .
C17 C 0.6277(3) 0.58537(19) 0.28461(18) 0.0240(6) Uani 1 1 d . . . . .
C18 C 0.4912(3) 0.57247(19) 0.26459(19) 0.0254(7) Uani 1 1 d . . . . .
H18 H 0.459031 0.572635 0.312695 0.030 Uiso 1 1 calc R U . . .
H18A H 0.446348 0.515976 0.215366 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4745(3) 0.64769(19) 0.24620(17) 0.0219(6) Uani 1 1 d . . . . .
C20A C 0.7445(4) 0.8199(4) 0.0737(3) 0.0251(12) Uiso 0.690(6) 1 d . . P A 1
H20A H 0.801273 0.852661 0.052366 0.030 Uiso 0.690(6) 1 calc R U P A 1
H20B H 0.678283 0.843935 0.081094 0.030 Uiso 0.690(6) 1 calc R U P A 1
C21A C 0.6919(4) 0.7251(4) 0.0094(3) 0.0279(12) Uiso 0.690(6) 1 d . . P A 1
H21A H 0.756782 0.700521 0.002597 0.042 Uiso 0.690(6) 1 calc R U P A 1
H21B H 0.653487 0.720712 -0.044245 0.042 Uiso 0.690(6) 1 calc R U P A 1
H21C H 0.631637 0.692957 0.028434 0.042 Uiso 0.690(6) 1 calc R U P A 1
C22A C 0.8379(5) 0.9320(3) 0.2250(3) 0.0273(12) Uiso 0.690(6) 1 d . . P A 1
H22A H 0.759861 0.940920 0.230270 0.033 Uiso 0.690(6) 1 calc R U P A 1
H22B H 0.879671 0.939351 0.279872 0.033 Uiso 0.690(6) 1 calc R U P A 1
C23A C 0.9142(5) 1.0029(3) 0.2071(3) 0.0390(14) Uiso 0.690(6) 1 d . . P A 1
H23A H 0.995012 0.998954 0.207558 0.059 Uiso 0.690(6) 1 calc R U P A 1
H23B H 0.920935 1.059854 0.250077 0.059 Uiso 0.690(6) 1 calc R U P A 1
H23C H 0.875681 0.995561 0.152102 0.059 Uiso 0.690(6) 1 calc R U P A 1
C24 C 1.0028(3) 0.6992(2) 0.1598(2) 0.0285(7) Uani 1 1 d . . . . .
H24 H 1.007591 0.666495 0.192755 0.034 Uiso 1 1 calc R U . . .
H24A H 0.942360 0.658912 0.105746 0.034 Uiso 1 1 calc R U . . .
C25 C 1.1257(3) 0.7275(2) 0.1426(2) 0.0383(8) Uani 1 1 d . . . . .
H25 H 1.123828 0.762860 0.112717 0.058 Uiso 1 1 calc R U . . .
H25A H 1.143829 0.676199 0.108257 0.058 Uiso 1 1 calc R U . . .
H25B H 1.188221 0.761808 0.195622 0.058 Uiso 1 1 calc R U . . .
C26 C 1.0488(3) 0.8388(2) 0.2921(2) 0.0407(9) Uani 1 1 d . . . . .
H26 H 1.125041 0.865958 0.281352 0.049 Uiso 1 1 calc R U . . .
H26A H 1.016086 0.885257 0.319717 0.049 Uiso 1 1 calc R U . . .
C27 C 1.0791(4) 0.8031(3) 0.3533(2) 0.0555(11) Uani 1 1 d . . . . .
H27 H 1.005317 0.778625 0.367246 0.083 Uiso 1 1 calc R U . . .
H27A H 1.138148 0.850016 0.404388 0.083 Uiso 1 1 calc R U . . .
H27B H 1.113127 0.757651 0.327623 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6520(3) 0.4993(2) 0.24177(19) 0.0299(7) Uani 1 1 d . . . . .
H28 H 0.738731 0.510244 0.262771 0.036 Uiso 1 1 calc R U . . .
H28A H 0.605164 0.457174 0.259029 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6203(3) 0.4576(2) 0.1462(2) 0.0382(8) Uani 1 1 d . . . . .
H29 H 0.534298 0.445536 0.124247 0.057 Uiso 1 1 calc R U . . .
H29A H 0.637466 0.403324 0.125019 0.057 Uiso 1 1 calc R U . . .
H29B H 0.668938 0.497404 0.127978 0.057 Uiso 1 1 calc R U . . .
C30 C 0.6877(3) 0.62851(19) 0.37933(18) 0.0265(7) Uani 1 1 d . . . . .
H30 H 0.776445 0.645202 0.387538 0.032 Uiso 1 1 calc R U . . .
H30A H 0.669542 0.682568 0.405942 0.032 Uiso 1 1 calc R U . . .
C31 C 0.6505(3) 0.5743(2) 0.4249(2) 0.0388(8) Uani 1 1 d . . . . .
H31 H 0.562295 0.554041 0.414642 0.058 Uiso 1 1 calc R U . . .
H31A H 0.687659 0.609534 0.485025 0.058 Uiso 1 1 calc R U . . .
H31B H 0.677495 0.524157 0.404424 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3620(3) 0.6126(2) 0.1724(2) 0.0324(7) Uani 1 1 d . . . . .
H32 H 0.292160 0.579230 0.184610 0.039 Uiso 1 1 calc R U . . .
H32A H 0.344085 0.662664 0.169766 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3722(3) 0.5547(2) 0.0862(2) 0.0415(9) Uani 1 1 d . . . . .
H33 H 0.439525 0.587191 0.072233 0.062 Uiso 1 1 calc R U . . .
H33A H 0.296821 0.536368 0.044156 0.062 Uiso 1 1 calc R U . . .
H33B H 0.386711 0.503452 0.086897 0.062 Uiso 1 1 calc R U . . .
C34 C 0.4597(3) 0.71917(19) 0.32438(18) 0.0246(7) Uani 1 1 d . . . . .
H34 H 0.530883 0.739332 0.371388 0.029 Uiso 1 1 calc R U . . .
H34A H 0.460943 0.769057 0.312752 0.029 Uiso 1 1 calc R U . . .
C35 C 0.3463(3) 0.6936(2) 0.3527(2) 0.0370(8) Uani 1 1 d . . . . .
H35 H 0.274660 0.675489 0.307694 0.056 Uiso 1 1 calc R U . . .
H35A H 0.346466 0.743277 0.402315 0.056 Uiso 1 1 calc R U . . .
H35B H 0.344709 0.645398 0.366308 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2175(2) 0.72976(18) -0.16550(17) 0.0195(6) Uani 1 1 d . . . . .
C37 C 0.2851(3) 0.7572(2) -0.21447(19) 0.0289(7) Uani 1 1 d . . . . .
C38 C 0.2354(3) 0.7235(3) -0.3000(2) 0.0422(10) Uani 1 1 d . . . . .
C39 C 0.1205(3) 0.6614(2) -0.33845(19) 0.0345(8) Uani 1 1 d . . . . .
H39 H 0.087300 0.639250 -0.396776 0.041 Uiso 1 1 calc R U . . .
C40 C 0.0548(3) 0.63197(19) -0.29146(18) 0.0225(6) Uani 1 1 d . . . . .
C41 C 0.1018(2) 0.66423(18) -0.20572(17) 0.0180(6) Uani 1 1 d . . . . .
C42 C 0.4164(3) 0.8190(3) -0.1890(2) 0.0391(9) Uani 1 1 d . . . . .
C43A C 0.4374(5) 0.8099(4) -0.2776(3) 0.0241(13) Uiso 0.553(5) 1 d . . P B 1
H43A H 0.443510 0.864725 -0.280992 0.029 Uiso 0.553(5) 1 calc R U P B 1
H43B H 0.514587 0.799522 -0.282852 0.029 Uiso 0.553(5) 1 calc R U P B 1
C44A C 0.3324(5) 0.7340(4) -0.3508(3) 0.0267(14) Uiso 0.553(5) 1 d . . P B 1
C43B C 0.3059(5) 0.7838(4) -0.3345(4) 0.0155(15) Uiso 0.447(5) 1 d . . P B 2
C45 C -0.0719(2) 0.56562(19) -0.32408(17) 0.0213(6) Uani 1 1 d . . . . .
C46 C -0.0904(3) 0.54998(18) -0.24679(17) 0.0217(6) Uani 1 1 d . . . . .
H46 H -0.092664 0.490645 -0.257948 0.026 Uiso 1 1 calc R U . . .
H46A H -0.168359 0.555235 -0.236119 0.026 Uiso 1 1 calc R U . . .
C47 C 0.0150(2) 0.61773(18) -0.16865(17) 0.0185(6) Uani 1 1 d . . . . .
C48 C 0.5016(3) 0.7748(3) -0.1656(2) 0.0397(9) Uani 1 1 d . . . . .
H48 H 0.481472 0.763542 -0.118472 0.048 Uiso 1 1 calc R U . . .
H48A H 0.484882 0.717976 -0.213799 0.048 Uiso 1 1 calc R U . . .
C49 C 0.6372(3) 0.8262(3) -0.1408(2) 0.0525(11) Uani 1 1 d . . . . .
H49 H 0.658212 0.839800 -0.186002 0.079 Uiso 1 1 calc R U . . .
H49A H 0.683322 0.791324 -0.131035 0.079 Uiso 1 1 calc R U . . .
H49B H 0.656834 0.880139 -0.089660 0.079 Uiso 1 1 calc R U . . .
C50 C 0.4439(3) 0.9098(2) -0.1167(2) 0.0407(9) Uani 1 1 d . . . . .
H50 H 0.447821 0.904492 -0.063888 0.049 Uiso 1 1 calc R U . . .
H50A H 0.524780 0.947535 -0.112282 0.049 Uiso 1 1 calc R U . . .
C51 C 0.3534(3) 0.9548(3) -0.1244(3) 0.0515(11) Uani 1 1 d . . . . .
H51 H 0.353423 0.965133 -0.173931 0.077 Uiso 1 1 calc R U . . .
H51A H 0.376223 1.010290 -0.074438 0.077 Uiso 1 1 calc R U . . .
H51B H 0.272371 0.917805 -0.129977 0.077 Uiso 1 1 calc R U . . .
C52A C 0.3704(8) 0.6495(6) -0.3939(6) 0.026(3) Uiso 0.553(5) 1 d . . P B 1
H52A H 0.395911 0.632640 -0.350209 0.031 Uiso 0.553(5) 1 calc R U P B 1
H52B H 0.297665 0.601283 -0.435062 0.031 Uiso 0.553(5) 1 calc R U P B 1
C53A C 0.4679(6) 0.6586(5) -0.4369(4) 0.0452(18) Uiso 0.553(5) 1 d . . P B 1
H53A H 0.445228 0.676613 -0.479631 0.068 Uiso 0.553(5) 1 calc R U P B 1
H53B H 0.480014 0.602728 -0.463416 0.068 Uiso 0.553(5) 1 calc R U P B 1
H53C H 0.543021 0.702276 -0.396073 0.068 Uiso 0.553(5) 1 calc R U P B 1
C54A C 0.2879(5) 0.7585(4) -0.4190(4) 0.0316(15) Uiso 0.553(5) 1 d . . P B 1
H54A H 0.356687 0.778037 -0.440679 0.038 Uiso 0.553(5) 1 calc R U P B 1
H54B H 0.226524 0.706258 -0.465891 0.038 Uiso 0.553(5) 1 calc R U P B 1
C55A C 0.2339(7) 0.8287(5) -0.3887(5) 0.042(2) Uiso 0.553(5) 1 d . . P B 1
H55A H 0.173891 0.813876 -0.359443 0.063 Uiso 0.553(5) 1 calc R U P B 1
H55B H 0.194627 0.834233 -0.436504 0.063 Uiso 0.553(5) 1 calc R U P B 1
H55C H 0.297809 0.883848 -0.350317 0.063 Uiso 0.553(5) 1 calc R U P B 1
C52B C 0.3300(6) 0.7216(4) -0.4138(4) 0.0213(16) Uiso 0.447(5) 1 d . . P B 2
H52C H 0.253510 0.690165 -0.458605 0.026 Uiso 0.447(5) 1 calc R U P B 2
H52D H 0.388251 0.756336 -0.432711 0.026 Uiso 0.447(5) 1 calc R U P B 2
C53B C 0.3768(12) 0.6591(8) -0.4028(8) 0.038(4) Uiso 0.447(5) 1 d . . P B 2
H53D H 0.456842 0.689262 -0.363038 0.057 Uiso 0.447(5) 1 calc R U P B 2
H53E H 0.383356 0.619093 -0.456616 0.057 Uiso 0.447(5) 1 calc R U P B 2
H53F H 0.322023 0.626428 -0.381077 0.057 Uiso 0.447(5) 1 calc R U P B 2
C54B C 0.2350(7) 0.8401(5) -0.3565(6) 0.0275(19) Uiso 0.447(5) 1 d . . P B 2
H54C H 0.153925 0.800630 -0.393789 0.033 Uiso 0.447(5) 1 calc R U P B 2
H54D H 0.223208 0.880662 -0.304232 0.033 Uiso 0.447(5) 1 calc R U P B 2
C55B C 0.2958(7) 0.8912(5) -0.3976(5) 0.0316(19) Uiso 0.447(5) 1 d . . P B 2
H55D H 0.376873 0.929883 -0.361890 0.047 Uiso 0.447(5) 1 calc R U P B 2
H55E H 0.248293 0.925838 -0.406088 0.047 Uiso 0.447(5) 1 calc R U P B 2
H55F H 0.302077 0.851604 -0.451715 0.047 Uiso 0.447(5) 1 calc R U P B 2
C56 C -0.0833(3) 0.4819(2) -0.40018(18) 0.0288(7) Uani 1 1 d . . . . .
H56 H -0.164700 0.439005 -0.414225 0.035 Uiso 1 1 calc R U . . .
H56A H -0.077584 0.494887 -0.448384 0.035 Uiso 1 1 calc R U . . .
C57 C 0.0105(3) 0.4400(2) -0.3895(2) 0.0413(9) Uani 1 1 d . . . . .
H57 H 0.091761 0.481103 -0.376834 0.062 Uiso 1 1 calc R U . . .
H57A H -0.003895 0.387702 -0.441262 0.062 Uiso 1 1 calc R U . . .
H57B H 0.003836 0.424353 -0.343471 0.062 Uiso 1 1 calc R U . . .
C58 C -0.1589(3) 0.6071(2) -0.34991(19) 0.0257(7) Uani 1 1 d . . . . .
H58 H -0.140121 0.665875 -0.304056 0.031 Uiso 1 1 calc R U . . .
H58A H -0.141873 0.614154 -0.399597 0.031 Uiso 1 1 calc R U . . .
C59 C -0.2933(3) 0.5580(2) -0.3701(2) 0.0347(8) Uani 1 1 d . . . . .
H59 H -0.313297 0.498965 -0.414352 0.052 Uiso 1 1 calc R U . . .
H59A H -0.339757 0.587949 -0.388962 0.052 Uiso 1 1 calc R U . . .
H59B H -0.313424 0.555301 -0.319885 0.052 Uiso 1 1 calc R U . . .
C60 C 0.0793(3) 0.57162(19) -0.13023(18) 0.0223(6) Uani 1 1 d . . . . .
H60 H 0.104801 0.530786 -0.174560 0.027 Uiso 1 1 calc R U . . .
H60A H 0.153367 0.615745 -0.086935 0.027 Uiso 1 1 calc R U . . .
C61 C 0.0049(3) 0.5217(2) -0.0910(2) 0.0302(7) Uani 1 1 d . . . . .
H61 H -0.015819 0.561963 -0.043983 0.045 Uiso 1 1 calc R U . . .
H61A H 0.052011 0.492796 -0.070839 0.045 Uiso 1 1 calc R U . . .
H61B H -0.069457 0.478096 -0.132842 0.045 Uiso 1 1 calc R U . . .
C62 C -0.0333(3) 0.67760(19) -0.10253(18) 0.0246(7) Uani 1 1 d . . . . .
H62 H -0.095766 0.641031 -0.087709 0.030 Uiso 1 1 calc R U . . .
H62A H 0.033858 0.715546 -0.051480 0.030 Uiso 1 1 calc R U . . .
C63 C -0.0872(3) 0.7344(2) -0.1281(2) 0.0349(8) Uani 1 1 d . . . . .
H63 H -0.026196 0.771776 -0.142171 0.052 Uiso 1 1 calc R U . . .
H63A H -0.113826 0.770405 -0.081784 0.052 Uiso 1 1 calc R U . . .
H63B H -0.156639 0.697749 -0.176967 0.052 Uiso 1 1 calc R U . . .
P3 P 0.000000 1.000000 0.000000 0.0503(4) Uani 1 2 d S . P . .
F1 F -0.12376(18) 1.00794(14) 0.02167(16) 0.0591(7) Uani 1 1 d . . . . .
F2 F 0.07389(19) 1.06945(12) 0.09373(15) 0.0572(7) Uani 1 1 d . . . . .
F3 F -0.01270(18) 0.92321(12) 0.02686(15) 0.0535(6) Uani 1 1 d . . . . .
P4 P 0.52733(17) 0.01176(15) 0.49487(14) 0.0319(5) Uani 0.5 1 d . . P . .
F4 F 0.4510(6) 0.0457(4) 0.5600(3) 0.0463(14) Uani 0.5 1 d . . P . .
F5 F 0.5228(5) 0.0849(4) 0.4654(4) 0.0439(14) Uani 0.5 1 d . . P . .
F6 F 0.4061(5) -0.0530(4) 0.4240(3) 0.0496(14) Uani 0.5 1 d . . P . .
F7 F 0.6030(6) -0.0219(5) 0.4298(4) 0.0637(18) Uani 0.5 1 d . . P . .
F8 F 0.5275(6) -0.0620(4) 0.5231(3) 0.0519(15) Uani 0.5 1 d . . P . .
F9 F 0.6484(5) 0.0752(4) 0.5654(3) 0.0577(16) Uani 0.5 1 d . . P . .
C64A C 0.1641(7) 0.1236(5) 0.4964(5) 0.0444(19) Uiso 0.571(8) 1 d . . P C 1
C65A C 0.0822(6) 0.1524(4) 0.4642(5) 0.0441(19) Uiso 0.571(8) 1 d . . P C 1
H65A H 0.008099 0.148105 0.479868 0.053 Uiso 0.571(8) 1 calc R U P C 1
C66A C 0.1075(7) 0.1887(5) 0.4075(5) 0.0467(19) Uiso 0.571(8) 1 d . . P C 1
H66A H 0.052851 0.210182 0.386110 0.056 Uiso 0.571(8) 1 calc R U P C 1
C67A C 0.2146(7) 0.1909(5) 0.3857(5) 0.0464(19) Uiso 0.571(8) 1 d . . P C 1
H67A H 0.231430 0.211538 0.345734 0.056 Uiso 0.571(8) 1 calc R U P C 1
C68A C 0.2978(6) 0.1649(4) 0.4184(5) 0.0378(19) Uiso 0.571(8) 1 d . . P C 1
H68A H 0.373797 0.171932 0.405329 0.045 Uiso 0.571(8) 1 calc R U P C 1
C69A C 0.2683(6) 0.1268(5) 0.4727(4) 0.0423(18) Uiso 0.571(8) 1 d . . P C 1
H69A H 0.321961 0.103630 0.492378 0.051 Uiso 0.571(8) 1 calc R U P C 1
C70A C 0.1426(8) 0.0924(6) 0.5625(6) 0.066(2) Uiso 0.571(8) 1 d . . P C 1
H70A H 0.166000 0.040947 0.550482 0.099 Uiso 0.571(8) 1 calc R U P C 1
H70B H 0.056769 0.077574 0.561819 0.099 Uiso 0.571(8) 1 calc R U P C 1
H70C H 0.191209 0.138453 0.617792 0.099 Uiso 0.571(8) 1 calc R U P C 1
C64B C 0.1848(9) 0.1422(6) 0.4644(7) 0.048(3) Uiso 0.429(8) 1 d . . P C 2
C65B C 0.0917(9) 0.1557(7) 0.4248(7) 0.045(2) Uiso 0.429(8) 1 d . . P C 2
H65B H 0.017237 0.147989 0.440004 0.054 Uiso 0.429(8) 1 calc R U P C 2
C66B C 0.1073(13) 0.1803(9) 0.3637(10) 0.083(4) Uiso 0.429(8) 1 d . . P C 2
H66B H 0.038964 0.182131 0.331738 0.099 Uiso 0.429(8) 1 calc R U P C 2
C67B C 0.2132(10) 0.2021(7) 0.3458(8) 0.065(3) Uiso 0.429(8) 1 d . . P C 2
H67B H 0.221530 0.222453 0.304782 0.078 Uiso 0.429(8) 1 calc R U P C 2
C68B C 0.3085(10) 0.1942(7) 0.3882(6) 0.054(3) Uiso 0.429(8) 1 d . . P C 2
H68B H 0.386052 0.212086 0.378960 0.065 Uiso 0.429(8) 1 calc R U P C 2
C69B C 0.2929(9) 0.1579(6) 0.4489(7) 0.042(3) Uiso 0.429(8) 1 d . . P C 2
H69B H 0.356470 0.146488 0.475209 0.050 Uiso 0.429(8) 1 calc R U P C 2
C70B C 0.1735(11) 0.1126(8) 0.5320(8) 0.063(3) Uiso 0.429(8) 1 d . . P C 2
H70D H 0.204424 0.163316 0.586943 0.095 Uiso 0.429(8) 1 calc R U P C 2
H70E H 0.220497 0.074328 0.528569 0.095 Uiso 0.429(8) 1 calc R U P C 2
H70F H 0.088356 0.081190 0.524243 0.095 Uiso 0.429(8) 1 calc R U P C 2
C71B C 0.7062(9) 0.6862(7) 0.0052(6) 0.021(2) Uiso 0.310(6) 1 d . . P A 2
H71B H 0.781945 0.674990 0.014565 0.032 Uiso 0.310(6) 1 calc R U P A 2
H71C H 0.675321 0.667709 -0.054569 0.032 Uiso 0.310(6) 1 calc R U P A 2
H71D H 0.646568 0.653715 0.024341 0.032 Uiso 0.310(6) 1 calc R U P A 2
C72B C 0.8388(10) 0.9641(7) 0.2858(7) 0.036(3) Uiso 0.310(6) 1 d . . P A 2
H72B H 0.789657 0.931514 0.310194 0.054 Uiso 0.310(6) 1 calc R U P A 2
H72C H 0.831845 1.021883 0.305365 0.054 Uiso 0.310(6) 1 calc R U P A 2
H72D H 0.923519 0.969949 0.302994 0.054 Uiso 0.310(6) 1 calc R U P A 2
C73B C 0.7295(9) 0.7837(8) 0.0542(7) 0.016(2) Uiso 0.310(6) 1 d . . P A 2
H73B H 0.650355 0.792292 0.052100 0.020 Uiso 0.310(6) 1 calc R U P A 2
H73C H 0.773247 0.813837 0.025125 0.020 Uiso 0.310(6) 1 calc R U P A 2
C74B C 0.7940(11) 0.9159(7) 0.1906(7) 0.026(3) Uiso 0.310(6) 1 d . . P A 2
H74B H 0.707218 0.907577 0.173848 0.031 Uiso 0.310(6) 1 calc R U P A 2
H74C H 0.838565 0.951946 0.166566 0.031 Uiso 0.310(6) 1 calc R U P A 2
C75B C 0.4229(5) 0.8439(4) -0.2634(4) 0.0118(14) Uiso 0.447(5) 1 d . . P B 2
H75B H 0.429421 0.905370 -0.244509 0.014 Uiso 0.447(5) 1 calc R U P B 2
H75C H 0.494708 0.836234 -0.283744 0.014 Uiso 0.447(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.081(2) . ?
Cu1 P2 2.2081(9) . ?
Cu1 P1 2.2100(9) . ?
P1 C1 1.672(3) . ?
P1 C8 1.814(3) . ?
P2 C2 1.672(3) . ?
P2 C36 1.808(3) . ?
N1 C3 1.346(4) . ?
N1 C7 1.354(4) . ?
C1 C3 1.473(4) . ?
C1 H1 0.9500 . ?
C2 C7 1.460(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C8 C13 1.412(4) . ?
C8 C9 1.414(4) . ?
C9 C10 1.403(4) . ?
C9 C14 1.528(4) . ?
C10 C11 1.389(4) . ?
C10 C16 1.519(4) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C12 C17 1.510(4) . ?
C13 C19 1.530(4) . ?
C14 C74B 1.441(10) . ?
C14 C20A 1.490(6) . ?
C14 C15 1.548(4) . ?
C14 C22A 1.625(6) . ?
C14 C73B 1.706(11) . ?
C15 C16 1.548(4) . ?
C15 H15 0.9900 . ?
C15 H15A 0.9900 . ?
C16 C24 1.534(4) . ?
C16 C26 1.549(4) . ?
C17 C30 1.544(4) . ?
C17 C28 1.548(4) . ?
C17 C18 1.549(4) . ?
C18 C19 1.560(4) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C32 1.549(4) . ?
C19 C34 1.551(4) . ?
C20A C21A 1.520(7) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.524(7) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24 C25 1.526(4) . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.527(5) . ?
C26 H26 0.9900 . ?
C26 H26A 0.9900 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.531(4) . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.518(4) . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.531(5) . ?
C32 H32 0.9900 . ?
C32 H32A 0.9900 . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.522(4) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 H35 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.406(4) . ?
C36 C41 1.419(4) . ?
C37 C38 1.393(4) . ?
C37 C42 1.541(4) . ?
C38 C39 1.389(4) . ?
C38 C43B 1.558(6) . ?
C38 C44A 1.576(6) . ?
C39 C40 1.380(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(4) . ?
C40 C45 1.517(4) . ?
C41 C47 1.536(4) . ?
C42 C50 1.544(5) . ?
C42 C48 1.549(5) . ?
C42 C75B 1.577(6) . ?
C42 C43A 1.599(6) . ?
C43A C44A 1.554(8) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C54A 1.539(8) . ?
C44A C52A 1.614(11) . ?
C43B C52B 1.542(9) . ?
C43B C75B 1.551(8) . ?
C43B C54B 1.600(10) . ?
C45 C56 1.538(4) . ?
C45 C58 1.545(4) . ?
C45 C46 1.556(4) . ?
C46 C47 1.558(4) . ?
C46 H46 0.9900 . ?
C46 H46A 0.9900 . ?
C47 C62 1.544(4) . ?
C47 C60 1.546(4) . ?
C48 C49 1.533(5) . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
C49 H49 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 C51 1.525(5) . ?
C50 H50 0.9900 . ?
C50 H50A 0.9900 . ?
C51 H51 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52A C53A 1.481(11) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A C55A 1.501(10) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C52B C53B 1.439(14) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B C55B 1.491(10) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56 C57 1.528(5) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
C57 H57 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 C59 1.521(4) . ?
C58 H58 0.9900 . ?
C58 H58A 0.9900 . ?
C59 H59 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 C61 1.523(4) . ?
C60 H60 0.9900 . ?
C60 H60A 0.9900 . ?
C61 H61 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 C63 1.513(4) . ?
C62 H62 0.9900 . ?
C62 H62A 0.9900 . ?
C63 H63 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
P3 F1 1.595(2) . ?
P3 F1 1.595(2) 2_575 ?
P3 F2 1.600(2) 2_575 ?
P3 F2 1.600(2) . ?
P3 F3 1.604(2) 2_575 ?
P3 F3 1.604(2) . ?
P4 P4 0.761(3) 2_656 ?
P4 F4 1.225(7) 2_656 ?
P4 F8 1.349(7) 2_656 ?
P4 F6 1.363(6) 2_656 ?
P4 F9 1.584(6) . ?
P4 F8 1.590(6) . ?
P4 F6 1.592(6) . ?
P4 F7 1.594(6) . ?
P4 F4 1.601(6) . ?
P4 F5 1.604(6) . ?
P4 F9 2.081(6) 2_656 ?
P4 F5 2.096(6) 2_656 ?
F4 F7 0.758(6) 2_656 ?
F4 F6 1.646(9) 2_656 ?
F4 F8 1.672(7) 2_656 ?
F5 F8 0.733(6) 2_656 ?
F6 F9 0.754(5) 2_656 ?
F6 F8 1.778(8) 2_656 ?
C64A C69A 1.353(10) . ?
C64A C65A 1.380(10) . ?
C64A C70A 1.525(12) . ?
C65A C66A 1.433(11) . ?
C65A H65A 0.9500 . ?
C66A C67A 1.374(11) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.361(10) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.425(10) . ?
C68A H68A 0.9500 . ?
C69A H69A 0.9500 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C64B C69B 1.329(15) . ?
C64B C65B 1.366(14) . ?
C64B C70B 1.515(15) . ?
C65B C66B 1.354(18) . ?
C65B H65B 0.9500 . ?
C66B C67B 1.334(18) . ?
C66B H66B 0.9500 . ?
C67B C68B 1.355(15) . ?
C67B H67B 0.9500 . ?
C68B C69B 1.485(15) . ?
C68B H68B 0.9500 . ?
C69B H69B 0.9500 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B C73B 1.536(14) . ?
C71B H71B 0.9800 . ?
C71B H71C 0.9800 . ?
C71B H71D 0.9800 . ?
C72B C74B 1.527(16) . ?
C72B H72B 0.9800 . ?
C72B H72C 0.9800 . ?
C72B H72D 0.9800 . ?
C73B H73B 0.9900 . ?
C73B H73C 0.9900 . ?
C74B H74B 0.9900 . ?
C74B H74C 0.9900 . ?
C75B H75B 0.9900 . ?
C75B H75C 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
N1 Cu1 P2 84.05(7) . . ?
N1 Cu1 P1 83.78(7) . . ?
P2 Cu1 P1 165.97(3) . . ?
C1 P1 C8 113.35(14) . . ?
C1 P1 Cu1 102.37(10) . . ?
C8 P1 Cu1 143.03(9) . . ?
C2 P2 C36 111.23(14) . . ?
C2 P2 Cu1 102.26(10) . . ?
C36 P2 Cu1 146.01(10) . . ?
C3 N1 C7 120.8(2) . . ?
C3 N1 Cu1 119.09(18) . . ?
C7 N1 Cu1 118.41(18) . . ?
C3 C1 P1 118.0(2) . . ?
C3 C1 H1 121.0 . . ?
P1 C1 H1 121.0 . . ?
C7 C2 P2 118.6(2) . . ?
C7 C2 H2 120.7 . . ?
P2 C2 H2 120.7 . . ?
N1 C3 C4 120.9(3) . . ?
N1 C3 C1 115.6(2) . . ?
C4 C3 C1 123.5(3) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
N1 C7 C6 120.4(3) . . ?
N1 C7 C2 116.0(2) . . ?
C6 C7 C2 123.5(3) . . ?
C13 C8 C9 119.5(3) . . ?
C13 C8 P1 120.3(2) . . ?
C9 C8 P1 119.7(2) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 C14 110.7(3) . . ?
C8 C9 C14 130.0(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 C16 126.8(3) . . ?
C9 C10 C16 112.7(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 C17 125.9(3) . . ?
C13 C12 C17 112.9(3) . . ?
C12 C13 C8 119.4(3) . . ?
C12 C13 C19 110.8(2) . . ?
C8 C13 C19 129.8(3) . . ?
C74B C14 C9 114.9(5) . . ?
C20A C14 C9 118.1(3) . . ?
C74B C14 C15 124.1(5) . . ?
C20A C14 C15 111.2(3) . . ?
C9 C14 C15 102.7(2) . . ?
C20A C14 C22A 109.0(3) . . ?
C9 C14 C22A 108.8(3) . . ?
C15 C14 C22A 106.4(3) . . ?
C74B C14 C73B 104.3(6) . . ?
C9 C14 C73B 104.2(4) . . ?
C15 C14 C73B 104.8(4) . . ?
C16 C15 C14 109.6(3) . . ?
C16 C15 H15 109.7 . . ?
C14 C15 H15 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
H15 C15 H15A 108.2 . . ?
C10 C16 C24 110.3(2) . . ?
C10 C16 C15 101.7(2) . . ?
C24 C16 C15 111.4(3) . . ?
C10 C16 C26 111.8(3) . . ?
C24 C16 C26 111.1(3) . . ?
C15 C16 C26 110.2(3) . . ?
C12 C17 C30 107.6(2) . . ?
C12 C17 C28 112.4(2) . . ?
C30 C17 C28 109.3(2) . . ?
C12 C17 C18 102.2(2) . . ?
C30 C17 C18 112.9(2) . . ?
C28 C17 C18 112.2(2) . . ?
C17 C18 C19 108.8(2) . . ?
C17 C18 H18 109.9 . . ?
C19 C18 H18 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
H18 C18 H18A 108.3 . . ?
C13 C19 C32 114.8(2) . . ?
C13 C19 C34 109.2(2) . . ?
C32 C19 C34 109.3(2) . . ?
C13 C19 C18 102.2(2) . . ?
C32 C19 C18 110.3(2) . . ?
C34 C19 C18 110.8(2) . . ?
C14 C20A C21A 112.9(4) . . ?
C14 C20A H20A 109.0 . . ?
C21A C20A H20A 109.0 . . ?
C14 C20A H20B 109.0 . . ?
C21A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C14 116.3(4) . . ?
C23A C22A H22A 108.2 . . ?
C14 C22A H22A 108.2 . . ?
C23A C22A H22B 108.2 . . ?
C14 C22A H22B 108.2 . . ?
H22A C22A H22B 107.4 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C25 C24 C16 115.1(3) . . ?
C25 C24 H24 108.5 . . ?
C16 C24 H24 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C16 C24 H24A 108.5 . . ?
H24 C24 H24A 107.5 . . ?
C24 C25 H25 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C27 C26 C16 116.8(3) . . ?
C27 C26 H26 108.1 . . ?
C16 C26 H26 108.1 . . ?
C27 C26 H26A 108.1 . . ?
C16 C26 H26A 108.1 . . ?
H26 C26 H26A 107.3 . . ?
C26 C27 H27 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C28 C17 115.6(3) . . ?
C29 C28 H28 108.4 . . ?
C17 C28 H28 108.4 . . ?
C29 C28 H28A 108.4 . . ?
C17 C28 H28A 108.4 . . ?
H28 C28 H28A 107.4 . . ?
C28 C29 H29 109.5 . . ?
C28 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C30 C17 116.3(3) . . ?
C31 C30 H30 108.2 . . ?
C17 C30 H30 108.2 . . ?
C31 C30 H30A 108.2 . . ?
C17 C30 H30A 108.2 . . ?
H30 C30 H30A 107.4 . . ?
C30 C31 H31 109.5 . . ?
C30 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C32 C19 116.1(3) . . ?
C33 C32 H32 108.3 . . ?
C19 C32 H32 108.3 . . ?
C33 C32 H32A 108.3 . . ?
C19 C32 H32A 108.3 . . ?
H32 C32 H32A 107.4 . . ?
C32 C33 H33 109.5 . . ?
C32 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C35 C34 C19 116.4(3) . . ?
C35 C34 H34 108.2 . . ?
C19 C34 H34 108.2 . . ?
C35 C34 H34A 108.2 . . ?
C19 C34 H34A 108.2 . . ?
H34 C34 H34A 107.3 . . ?
C34 C35 H35 109.5 . . ?
C34 C35 H35A 109.5 . . ?
H35 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C37 C36 C41 118.7(3) . . ?
C37 C36 P2 119.9(2) . . ?
C41 C36 P2 121.3(2) . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 C42 110.6(3) . . ?
C36 C37 C42 129.4(3) . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 C43B 126.4(3) . . ?
C37 C38 C43B 110.0(3) . . ?
C39 C38 C44A 121.6(3) . . ?
C37 C38 C44A 113.8(3) . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 C45 125.8(3) . . ?
C41 C40 C45 113.3(2) . . ?
C40 C41 C36 119.8(2) . . ?
C40 C41 C47 111.0(2) . . ?
C36 C41 C47 129.2(2) . . ?
C37 C42 C50 114.8(3) . . ?
C37 C42 C48 108.2(3) . . ?
C50 C42 C48 109.9(3) . . ?
C37 C42 C75B 103.2(3) . . ?
C50 C42 C75B 99.5(4) . . ?
C48 C42 C75B 121.3(4) . . ?
C37 C42 C43A 101.6(3) . . ?
C50 C42 C43A 119.8(3) . . ?
C48 C42 C43A 101.2(4) . . ?
C44A C43A C42 111.3(4) . . ?
C44A C43A H43A 109.4 . . ?
C42 C43A H43A 109.4 . . ?
C44A C43A H43B 109.4 . . ?
C42 C43A H43B 109.4 . . ?
H43A C43A H43B 108.0 . . ?
C54A C44A C43A 112.9(5) . . ?
C54A C44A C38 110.7(4) . . ?
C43A C44A C38 98.3(4) . . ?
C54A C44A C52A 108.5(5) . . ?
C43A C44A C52A 111.6(5) . . ?
C38 C44A C52A 114.7(5) . . ?
C52B C43B C75B 112.9(5) . . ?
C52B C43B C38 104.6(4) . . ?
C75B C43B C38 104.0(4) . . ?
C52B C43B C54B 110.4(5) . . ?
C75B C43B C54B 110.3(5) . . ?
C38 C43B C54B 114.5(5) . . ?
C40 C45 C56 112.4(2) . . ?
C40 C45 C58 107.6(2) . . ?
C56 C45 C58 109.0(2) . . ?
C40 C45 C46 102.2(2) . . ?
C56 C45 C46 112.2(2) . . ?
C58 C45 C46 113.4(2) . . ?
C45 C46 C47 109.8(2) . . ?
C45 C46 H46 109.7 . . ?
C47 C46 H46 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C47 C46 H46A 109.7 . . ?
H46 C46 H46A 108.2 . . ?
C41 C47 C62 114.3(2) . . ?
C41 C47 C60 109.1(2) . . ?
C62 C47 C60 109.7(2) . . ?
C41 C47 C46 102.8(2) . . ?
C62 C47 C46 110.3(2) . . ?
C60 C47 C46 110.5(2) . . ?
C49 C48 C42 115.6(3) . . ?
C49 C48 H48 108.4 . . ?
C42 C48 H48 108.4 . . ?
C49 C48 H48A 108.4 . . ?
C42 C48 H48A 108.4 . . ?
H48 C48 H48A 107.4 . . ?
C48 C49 H49 109.5 . . ?
C48 C49 H49A 109.5 . . ?
H49 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C51 C50 C42 115.7(3) . . ?
C51 C50 H50 108.4 . . ?
C42 C50 H50 108.4 . . ?
C51 C50 H50A 108.4 . . ?
C42 C50 H50A 108.4 . . ?
H50 C50 H50A 107.4 . . ?
C50 C51 H51 109.5 . . ?
C50 C51 H51A 109.5 . . ?
H51 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C53A C52A C44A 116.6(7) . . ?
C53A C52A H52A 108.2 . . ?
C44A C52A H52A 108.2 . . ?
C53A C52A H52B 108.2 . . ?
C44A C52A H52B 108.2 . . ?
H52A C52A H52B 107.3 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C55A C54A C44A 113.4(5) . . ?
C55A C54A H54A 108.9 . . ?
C44A C54A H54A 108.9 . . ?
C55A C54A H54B 108.9 . . ?
C44A C54A H54B 108.9 . . ?
H54A C54A H54B 107.7 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53B C52B C43B 114.3(7) . . ?
C53B C52B H52C 108.7 . . ?
C43B C52B H52C 108.7 . . ?
C53B C52B H52D 108.7 . . ?
C43B C52B H52D 108.7 . . ?
H52C C52B H52D 107.6 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C55B C54B C43B 115.1(6) . . ?
C55B C54B H54C 108.5 . . ?
C43B C54B H54C 108.5 . . ?
C55B C54B H54D 108.5 . . ?
C43B C54B H54D 108.5 . . ?
H54C C54B H54D 107.5 . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C57 C56 C45 115.8(3) . . ?
C57 C56 H56 108.3 . . ?
C45 C56 H56 108.3 . . ?
C57 C56 H56A 108.3 . . ?
C45 C56 H56A 108.3 . . ?
H56 C56 H56A 107.4 . . ?
C56 C57 H57 109.5 . . ?
C56 C57 H57A 109.5 . . ?
H57 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C59 C58 C45 116.4(2) . . ?
C59 C58 H58 108.2 . . ?
C45 C58 H58 108.2 . . ?
C59 C58 H58A 108.2 . . ?
C45 C58 H58A 108.2 . . ?
H58 C58 H58A 107.4 . . ?
C58 C59 H59 109.5 . . ?
C58 C59 H59A 109.5 . . ?
H59 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C61 C60 C47 115.8(2) . . ?
C61 C60 H60 108.3 . . ?
C47 C60 H60 108.3 . . ?
C61 C60 H60A 108.3 . . ?
C47 C60 H60A 108.3 . . ?
H60 C60 H60A 107.4 . . ?
C60 C61 H61 109.5 . . ?
C60 C61 H61A 109.5 . . ?
H61 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C63 C62 C47 115.8(2) . . ?
C63 C62 H62 108.3 . . ?
C47 C62 H62 108.3 . . ?
C63 C62 H62A 108.3 . . ?
C47 C62 H62A 108.3 . . ?
H62 C62 H62A 107.4 . . ?
C62 C63 H63 109.5 . . ?
C62 C63 H63A 109.5 . . ?
H63 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
F1 P3 F1 180.0 . 2_575 ?
F1 P3 F2 89.52(12) . 2_575 ?
F1 P3 F2 90.48(12) 2_575 2_575 ?
F1 P3 F2 90.48(12) . . ?
F1 P3 F2 89.52(12) 2_575 . ?
F2 P3 F2 180.0 2_575 . ?
F1 P3 F3 89.36(11) . 2_575 ?
F1 P3 F3 90.64(11) 2_575 2_575 ?
F2 P3 F3 89.84(11) 2_575 2_575 ?
F2 P3 F3 90.16(11) . 2_575 ?
F1 P3 F3 90.64(11) . . ?
F1 P3 F3 89.36(11) 2_575 . ?
F2 P3 F3 90.16(11) 2_575 . ?
F2 P3 F3 89.84(11) . . ?
F3 P3 F3 180.0 2_575 . ?
P4 P4 F4 105.0(5) 2_656 2_656 ?
P4 P4 F8 93.6(5) 2_656 2_656 ?
F4 P4 F8 121.3(4) 2_656 2_656 ?
P4 P4 F6 92.7(4) 2_656 2_656 ?
F4 P4 F6 122.8(4) 2_656 2_656 ?
F8 P4 F6 111.1(4) 2_656 2_656 ?
P4 P4 F9 121.0(4) 2_656 . ?
F4 P4 F9 109.4(4) 2_656 . ?
F8 P4 F9 106.8(4) 2_656 . ?
F6 P4 F9 28.4(2) 2_656 . ?
P4 P4 F8 57.9(4) 2_656 . ?
F4 P4 F8 71.6(4) 2_656 . ?
F8 P4 F8 151.44(17) 2_656 . ?
F6 P4 F8 73.6(3) 2_656 . ?
F9 P4 F8 90.1(4) . . ?
P4 P4 F6 58.8(4) 2_656 . ?
F4 P4 F6 70.1(4) 2_656 . ?
F8 P4 F6 73.9(4) 2_656 . ?
F6 P4 F6 151.46(15) 2_656 . ?
F9 P4 F6 179.3(5) . . ?
F8 P4 F6 89.3(3) . . ?
P4 P4 F7 132.4(5) 2_656 . ?
F4 P4 F7 27.4(4) 2_656 . ?
F8 P4 F7 111.3(4) 2_656 . ?
F6 P4 F7 113.3(4) 2_656 . ?
F9 P4 F7 90.6(3) . . ?
F8 P4 F7 90.8(4) . . ?
F6 P4 F7 89.1(3) . . ?
P4 P4 F4 47.7(4) 2_656 . ?
F4 P4 F4 152.65(18) 2_656 . ?
F8 P4 F4 68.4(3) 2_656 . ?
F6 P4 F4 66.9(4) 2_656 . ?
F9 P4 F4 89.5(3) . . ?
F8 P4 F4 89.4(3) . . ?
F6 P4 F4 90.8(3) . . ?
F7 P4 F4 179.8(5) . . ?
P4 P4 F5 120.6(5) 2_656 . ?
F4 P4 F5 108.7(3) 2_656 . ?
F8 P4 F5 27.0(3) 2_656 . ?
F6 P4 F5 107.5(4) 2_656 . ?
F9 P4 F5 91.5(4) . . ?
F8 P4 F5 178.3(4) . . ?
F6 P4 F5 89.2(3) . . ?
F7 P4 F5 90.0(4) . . ?
F4 P4 F5 89.8(3) . . ?
P4 P4 F9 40.7(3) 2_656 2_656 ?
F4 P4 F9 80.9(4) 2_656 2_656 ?
F8 P4 F9 78.6(4) 2_656 2_656 ?
F6 P4 F9 133.3(2) 2_656 2_656 ?
F9 P4 F9 161.73(14) . 2_656 ?
F8 P4 F9 78.7(3) . 2_656 ?
F6 P4 F9 18.1(2) . 2_656 ?
F7 P4 F9 103.8(3) . 2_656 ?
F4 P4 F9 76.1(3) . 2_656 ?
F5 P4 F9 99.6(3) . 2_656 ?
P4 P4 F5 41.2(4) 2_656 2_656 ?
F4 P4 F5 81.3(3) 2_656 2_656 ?
F8 P4 F5 134.8(3) 2_656 2_656 ?
F6 P4 F5 77.7(3) 2_656 2_656 ?
F9 P4 F5 99.7(3) . 2_656 ?
F8 P4 F5 16.7(3) . 2_656 ?
F6 P4 F5 79.8(3) . 2_656 ?
F7 P4 F5 104.2(3) . 2_656 ?
F4 P4 F5 76.0(3) . 2_656 ?
F5 P4 F5 161.78(14) . 2_656 ?
F9 P4 F5 66.2(3) 2_656 2_656 ?
F7 F4 P4 104.5(11) 2_656 2_656 ?
F7 F4 P4 131.9(11) 2_656 . ?
P4 F4 P4 27.35(18) 2_656 . ?
F7 F4 F6 133.3(10) 2_656 2_656 ?
P4 F4 F6 65.4(4) 2_656 2_656 ?
P4 F4 F6 49.6(3) . 2_656 ?
F7 F4 F8 134.3(10) 2_656 2_656 ?
P4 F4 F8 64.4(3) 2_656 2_656 ?
P4 F4 F8 48.6(3) . 2_656 ?
F6 F4 F8 84.7(4) 2_656 2_656 ?
F8 F5 P4 56.7(8) 2_656 . ?
F8 F5 P4 38.5(8) 2_656 2_656 ?
P4 F5 P4 18.22(14) . 2_656 ?
F9 F6 P4 92.3(7) 2_656 2_656 ?
F9 F6 P4 120.8(8) 2_656 . ?
P4 F6 P4 28.54(15) 2_656 . ?
F9 F6 F4 134.9(10) 2_656 2_656 ?
P4 F6 F4 63.5(3) 2_656 2_656 ?
P4 F6 F4 44.4(3) . 2_656 ?
F9 F6 F8 119.4(10) 2_656 2_656 ?
P4 F6 F8 59.1(3) 2_656 2_656 ?
P4 F6 F8 46.8(3) . 2_656 ?
F4 F6 F8 81.8(4) 2_656 2_656 ?
F4 F7 P4 48.1(8) 2_656 . ?
F4 F7 P4 33.1(8) 2_656 2_656 ?
P4 F7 P4 14.94(16) . 2_656 ?
F5 F8 P4 96.3(10) 2_656 2_656 ?
F5 F8 P4 124.9(11) 2_656 . ?
P4 F8 P4 28.56(17) 2_656 . ?
F5 F8 F4 136.9(10) 2_656 2_656 ?
P4 F8 F4 62.9(3) 2_656 2_656 ?
P4 F8 F4 44.0(3) . 2_656 ?
F5 F8 F6 120.9(10) 2_656 2_656 ?
P4 F8 F6 59.4(3) 2_656 2_656 ?
P4 F8 F6 47.4(3) . 2_656 ?
F4 F8 F6 82.4(4) 2_656 2_656 ?
F6 F9 P4 59.3(6) 2_656 . ?
F6 F9 P4 41.1(6) 2_656 2_656 ?
P4 F9 P4 18.27(14) . 2_656 ?
C69A C64A C65A 120.3(9) . . ?
C69A C64A C70A 118.7(8) . . ?
C65A C64A C70A 120.9(7) . . ?
C64A C65A C66A 120.8(7) . . ?
C64A C65A H65A 119.6 . . ?
C66A C65A H65A 119.6 . . ?
C67A C66A C65A 116.7(8) . . ?
C67A C66A H66A 121.7 . . ?
C65A C66A H66A 121.7 . . ?
C68A C67A C66A 123.3(8) . . ?
C68A C67A H67A 118.4 . . ?
C66A C67A H67A 118.4 . . ?
C67A C68A C69A 118.4(7) . . ?
C67A C68A H68A 120.8 . . ?
C69A C68A H68A 120.8 . . ?
C64A C69A C68A 120.3(7) . . ?
C64A C69A H69A 119.9 . . ?
C68A C69A H69A 119.9 . . ?
C64A C70A H70A 109.5 . . ?
C64A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C64A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C69B C64B C65B 122.3(11) . . ?
C69B C64B C70B 115.5(10) . . ?
C65B C64B C70B 122.2(10) . . ?
C66B C65B C64B 119.0(11) . . ?
C66B C65B H65B 120.5 . . ?
C64B C65B H65B 120.5 . . ?
C67B C66B C65B 123.6(13) . . ?
C67B C66B H66B 118.2 . . ?
C65B C66B H66B 118.2 . . ?
C66B C67B C68B 117.8(13) . . ?
C66B C67B H67B 121.1 . . ?
C68B C67B H67B 121.1 . . ?
C67B C68B C69B 120.6(10) . . ?
C67B C68B H68B 119.7 . . ?
C69B C68B H68B 119.7 . . ?
C64B C69B C68B 116.1(10) . . ?
C64B C69B H69B 122.0 . . ?
C68B C69B H69B 122.0 . . ?
C64B C70B H70D 109.5 . . ?
C64B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C64B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C73B C71B H71B 109.5 . . ?
C73B C71B H71C 109.5 . . ?
H71B C71B H71C 109.5 . . ?
C73B C71B H71D 109.5 . . ?
H71B C71B H71D 109.5 . . ?
H71C C71B H71D 109.5 . . ?
C74B C72B H72B 109.5 . . ?
C74B C72B H72C 109.5 . . ?
H72B C72B H72C 109.5 . . ?
C74B C72B H72D 109.5 . . ?
H72B C72B H72D 109.5 . . ?
H72C C72B H72D 109.5 . . ?
C71B C73B C14 116.6(7) . . ?
C71B C73B H73B 108.1 . . ?
C14 C73B H73B 108.1 . . ?
C71B C73B H73C 108.1 . . ?
C14 C73B H73C 108.1 . . ?
H73B C73B H73C 107.3 . . ?
C14 C74B C72B 112.8(9) . . ?
C14 C74B H74B 109.0 . . ?
C72B C74B H74B 109.0 . . ?
C14 C74B H74C 109.0 . . ?
C72B C74B H74C 109.0 . . ?
H74B C74B H74C 107.8 . . ?
C43B C75B C42 107.9(4) . . ?
C43B C75B H75B 110.1 . . ?
C42 C75B H75B 110.1 . . ?
C43B C75B H75C 110.1 . . ?
C42 C75B H75C 110.1 . . ?
H75B C75B H75C 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 P1 C1 C3 -179.9(2) . . . . ?
Cu1 P1 C1 C3 9.8(2) . . . . ?
C36 P2 C2 C7 -178.8(2) . . . . ?
Cu1 P2 C2 C7 -4.7(2) . . . . ?
C7 N1 C3 C4 -3.5(4) . . . . ?
Cu1 N1 C3 C4 -168.6(2) . . . . ?
C7 N1 C3 C1 174.5(2) . . . . ?
Cu1 N1 C3 C1 9.4(3) . . . . ?
P1 C1 C3 N1 -13.1(3) . . . . ?
P1 C1 C3 C4 164.8(2) . . . . ?
N1 C3 C4 C5 0.9(4) . . . . ?
C1 C3 C4 C5 -176.9(3) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C3 N1 C7 C6 4.0(4) . . . . ?
Cu1 N1 C7 C6 169.2(2) . . . . ?
C3 N1 C7 C2 -174.2(2) . . . . ?
Cu1 N1 C7 C2 -9.0(3) . . . . ?
C5 C6 C7 N1 -1.8(4) . . . . ?
C5 C6 C7 C2 176.2(3) . . . . ?
P2 C2 C7 N1 9.1(3) . . . . ?
P2 C2 C7 C6 -169.0(2) . . . . ?
C1 P1 C8 C13 91.1(3) . . . . ?
Cu1 P1 C8 C13 -104.8(2) . . . . ?
C1 P1 C8 C9 -96.7(2) . . . . ?
Cu1 P1 C8 C9 67.4(3) . . . . ?
C13 C8 C9 C10 -2.6(4) . . . . ?
P1 C8 C9 C10 -174.9(2) . . . . ?
C13 C8 C9 C14 176.2(3) . . . . ?
P1 C8 C9 C14 3.9(4) . . . . ?
C8 C9 C10 C11 2.8(4) . . . . ?
C14 C9 C10 C11 -176.2(3) . . . . ?
C8 C9 C10 C16 -177.9(2) . . . . ?
C14 C9 C10 C16 3.1(3) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C16 C10 C11 C12 179.5(3) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C10 C11 C12 C17 -177.9(3) . . . . ?
C11 C12 C13 C8 0.4(4) . . . . ?
C17 C12 C13 C8 178.4(2) . . . . ?
C11 C12 C13 C19 -176.8(2) . . . . ?
C17 C12 C13 C19 1.1(3) . . . . ?
C9 C8 C13 C12 1.0(4) . . . . ?
P1 C8 C13 C12 173.3(2) . . . . ?
C9 C8 C13 C19 177.7(3) . . . . ?
P1 C8 C13 C19 -10.1(4) . . . . ?
C10 C9 C14 C74B -130.4(6) . . . . ?
C8 C9 C14 C74B 50.7(7) . . . . ?
C10 C9 C14 C20A 129.8(3) . . . . ?
C8 C9 C14 C20A -49.0(5) . . . . ?
C10 C9 C14 C15 7.1(3) . . . . ?
C8 C9 C14 C15 -171.7(3) . . . . ?
C10 C9 C14 C22A -105.4(3) . . . . ?
C8 C9 C14 C22A 75.8(4) . . . . ?
C10 C9 C14 C73B 116.2(4) . . . . ?
C8 C9 C14 C73B -62.7(5) . . . . ?
C74B C14 C15 C16 117.8(6) . . . . ?
C20A C14 C15 C16 -141.7(3) . . . . ?
C9 C14 C15 C16 -14.5(3) . . . . ?
C22A C14 C15 C16 99.7(3) . . . . ?
C73B C14 C15 C16 -123.1(5) . . . . ?
C11 C10 C16 C24 49.2(4) . . . . ?
C9 C10 C16 C24 -130.0(3) . . . . ?
C11 C10 C16 C15 167.5(3) . . . . ?
C9 C10 C16 C15 -11.7(3) . . . . ?
C11 C10 C16 C26 -75.0(4) . . . . ?
C9 C10 C16 C26 105.8(3) . . . . ?
C14 C15 C16 C10 16.0(3) . . . . ?
C14 C15 C16 C24 133.5(3) . . . . ?
C14 C15 C16 C26 -102.7(3) . . . . ?
C11 C12 C17 C30 68.4(4) . . . . ?
C13 C12 C17 C30 -109.4(3) . . . . ?
C11 C12 C17 C28 -51.9(4) . . . . ?
C13 C12 C17 C28 130.3(3) . . . . ?
C11 C12 C17 C18 -172.4(3) . . . . ?
C13 C12 C17 C18 9.7(3) . . . . ?
C12 C17 C18 C19 -16.7(3) . . . . ?
C30 C17 C18 C19 98.6(3) . . . . ?
C28 C17 C18 C19 -137.3(2) . . . . ?
C12 C13 C19 C32 -130.8(3) . . . . ?
C8 C13 C19 C32 52.3(4) . . . . ?
C12 C13 C19 C34 106.0(3) . . . . ?
C8 C13 C19 C34 -70.8(4) . . . . ?
C12 C13 C19 C18 -11.4(3) . . . . ?
C8 C13 C19 C18 171.7(3) . . . . ?
C17 C18 C19 C13 17.3(3) . . . . ?
C17 C18 C19 C32 139.9(3) . . . . ?
C17 C18 C19 C34 -98.9(3) . . . . ?
C9 C14 C20A C21A -43.8(5) . . . . ?
C15 C14 C20A C21A 74.5(4) . . . . ?
C22A C14 C20A C21A -168.6(4) . . . . ?
C20A C14 C22A C23A -59.0(5) . . . . ?
C9 C14 C22A C23A 171.0(4) . . . . ?
C15 C14 C22A C23A 61.0(5) . . . . ?
C10 C16 C24 C25 177.3(3) . . . . ?
C15 C16 C24 C25 65.1(4) . . . . ?
C26 C16 C24 C25 -58.1(4) . . . . ?
C10 C16 C26 C27 65.4(4) . . . . ?
C24 C16 C26 C27 -58.3(4) . . . . ?
C15 C16 C26 C27 177.8(3) . . . . ?
C12 C17 C28 C29 -49.0(4) . . . . ?
C30 C17 C28 C29 -168.4(3) . . . . ?
C18 C17 C28 C29 65.6(4) . . . . ?
C12 C17 C30 C31 -178.8(3) . . . . ?
C28 C17 C30 C31 -56.5(4) . . . . ?
C18 C17 C30 C31 69.1(3) . . . . ?
C13 C19 C32 C33 45.3(4) . . . . ?
C34 C19 C32 C33 168.4(3) . . . . ?
C18 C19 C32 C33 -69.5(4) . . . . ?
C13 C19 C34 C35 -177.7(3) . . . . ?
C32 C19 C34 C35 56.0(3) . . . . ?
C18 C19 C34 C35 -65.8(3) . . . . ?
C2 P2 C36 C37 96.9(3) . . . . ?
Cu1 P2 C36 C37 -72.7(3) . . . . ?
C2 P2 C36 C41 -87.6(3) . . . . ?
Cu1 P2 C36 C41 102.8(2) . . . . ?
C41 C36 C37 C38 3.5(5) . . . . ?
P2 C36 C37 C38 179.1(3) . . . . ?
C41 C36 C37 C42 -172.8(3) . . . . ?
P2 C36 C37 C42 2.8(5) . . . . ?
C36 C37 C38 C39 -1.6(6) . . . . ?
C42 C37 C38 C39 175.4(4) . . . . ?
C36 C37 C38 C43B 161.2(4) . . . . ?
C42 C37 C38 C43B -21.9(5) . . . . ?
C36 C37 C38 C44A -160.1(4) . . . . ?
C42 C37 C38 C44A 16.9(5) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C43B C38 C39 C40 -160.2(4) . . . . ?
C44A C38 C39 C40 156.3(4) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C38 C39 C40 C45 179.1(3) . . . . ?
C39 C40 C41 C36 1.6(4) . . . . ?
C45 C40 C41 C36 -177.2(2) . . . . ?
C39 C40 C41 C47 -176.7(3) . . . . ?
C45 C40 C41 C47 4.5(3) . . . . ?
C37 C36 C41 C40 -3.6(4) . . . . ?
P2 C36 C41 C40 -179.1(2) . . . . ?
C37 C36 C41 C47 174.4(3) . . . . ?
P2 C36 C41 C47 -1.1(4) . . . . ?
C38 C37 C42 C50 127.0(3) . . . . ?
C36 C37 C42 C50 -56.4(5) . . . . ?
C38 C37 C42 C48 -109.9(3) . . . . ?
C36 C37 C42 C48 66.7(5) . . . . ?
C38 C37 C42 C75B 19.9(5) . . . . ?
C36 C37 C42 C75B -163.5(4) . . . . ?
C38 C37 C42 C43A -3.9(5) . . . . ?
C36 C37 C42 C43A 172.7(4) . . . . ?
C37 C42 C43A C44A -10.3(6) . . . . ?
C50 C42 C43A C44A -138.0(4) . . . . ?
C48 C42 C43A C44A 101.2(5) . . . . ?
C42 C43A C44A C54A 134.9(5) . . . . ?
C42 C43A C44A C38 18.2(6) . . . . ?
C42 C43A C44A C52A -102.6(6) . . . . ?
C39 C38 C44A C54A 61.7(6) . . . . ?
C37 C38 C44A C54A -140.0(4) . . . . ?
C39 C38 C44A C43A -179.9(4) . . . . ?
C37 C38 C44A C43A -21.6(5) . . . . ?
C39 C38 C44A C52A -61.4(6) . . . . ?
C37 C38 C44A C52A 96.9(6) . . . . ?
C39 C38 C43B C52B -65.7(6) . . . . ?
C37 C38 C43B C52B 132.7(4) . . . . ?
C39 C38 C43B C75B 175.7(5) . . . . ?
C37 C38 C43B C75B 14.1(5) . . . . ?
C39 C38 C43B C54B 55.2(7) . . . . ?
C37 C38 C43B C54B -106.3(5) . . . . ?
C39 C40 C45 C56 52.3(4) . . . . ?
C41 C40 C45 C56 -129.0(3) . . . . ?
C39 C40 C45 C58 -67.7(4) . . . . ?
C41 C40 C45 C58 111.0(3) . . . . ?
C39 C40 C45 C46 172.7(3) . . . . ?
C41 C40 C45 C46 -8.6(3) . . . . ?
C40 C45 C46 C47 9.4(3) . . . . ?
C56 C45 C46 C47 130.0(3) . . . . ?
C58 C45 C46 C47 -106.1(3) . . . . ?
C40 C41 C47 C62 -117.8(3) . . . . ?
C36 C41 C47 C62 64.1(4) . . . . ?
C40 C41 C47 C60 119.0(3) . . . . ?
C36 C41 C47 C60 -59.0(4) . . . . ?
C40 C41 C47 C46 1.7(3) . . . . ?
C36 C41 C47 C46 -176.3(3) . . . . ?
C45 C46 C47 C41 -7.1(3) . . . . ?
C45 C46 C47 C62 115.2(3) . . . . ?
C45 C46 C47 C60 -123.4(2) . . . . ?
C37 C42 C48 C49 178.3(3) . . . . ?
C50 C42 C48 C49 -55.6(4) . . . . ?
C75B C42 C48 C49 59.5(5) . . . . ?
C43A C42 C48 C49 72.0(4) . . . . ?
C37 C42 C50 C51 -47.7(4) . . . . ?
C48 C42 C50 C51 -170.0(3) . . . . ?
C75B C42 C50 C51 61.7(4) . . . . ?
C43A C42 C50 C51 73.6(4) . . . . ?
C54A C44A C52A C53A 60.2(8) . . . . ?
C43A C44A C52A C53A -64.9(9) . . . . ?
C38 C44A C52A C53A -175.5(6) . . . . ?
C43A C44A C54A C55A -63.7(7) . . . . ?
C38 C44A C54A C55A 45.4(7) . . . . ?
C52A C44A C54A C55A 172.1(6) . . . . ?
C75B C43B C52B C53B 65.0(8) . . . . ?
C38 C43B C52B C53B -47.4(8) . . . . ?
C54B C43B C52B C53B -171.0(7) . . . . ?
C52B C43B C54B C55B -56.4(8) . . . . ?
C75B C43B C54B C55B 69.0(8) . . . . ?
C38 C43B C54B C55B -174.1(6) . . . . ?
C40 C45 C56 C57 51.6(4) . . . . ?
C58 C45 C56 C57 170.8(3) . . . . ?
C46 C45 C56 C57 -62.8(3) . . . . ?
C40 C45 C58 C59 -169.6(3) . . . . ?
C56 C45 C58 C59 68.3(3) . . . . ?
C46 C45 C58 C59 -57.3(4) . . . . ?
C41 C47 C60 C61 -179.7(2) . . . . ?
C62 C47 C60 C61 54.5(3) . . . . ?
C46 C47 C60 C61 -67.4(3) . . . . ?
C41 C47 C62 C63 51.1(3) . . . . ?
C60 C47 C62 C63 173.9(2) . . . . ?
C46 C47 C62 C63 -64.2(3) . . . . ?
P4 P4 F4 F7 0.7(13) 2_656 . . 2_656 ?
F4 P4 F4 F7 0.7(13) 2_656 . . 2_656 ?
F8 P4 F4 F7 117.5(14) 2_656 . . 2_656 ?
F6 P4 F4 F7 -116.5(14) 2_656 . . 2_656 ?
F9 P4 F4 F7 -134.2(14) . . . 2_656 ?
F8 P4 F4 F7 -44.1(14) . . . 2_656 ?
F6 P4 F4 F7 45.2(14) . . . 2_656 ?
F5 P4 F4 F7 134.4(13) . . . 2_656 ?
F9 P4 F4 F7 34.4(13) 2_656 . . 2_656 ?
F5 P4 F4 F7 -34.1(13) 2_656 . . 2_656 ?
F4 P4 F4 P4 0.009(3) 2_656 . . 2_656 ?
F8 P4 F4 P4 116.8(6) 2_656 . . 2_656 ?
F6 P4 F4 P4 -117.2(6) 2_656 . . 2_656 ?
F9 P4 F4 P4 -134.9(6) . . . 2_656 ?
F8 P4 F4 P4 -44.8(5) . . . 2_656 ?
F6 P4 F4 P4 44.5(4) . . . 2_656 ?
F5 P4 F4 P4 133.7(5) . . . 2_656 ?
F9 P4 F4 P4 33.8(4) 2_656 . . 2_656 ?
F5 P4 F4 P4 -34.8(4) 2_656 . . 2_656 ?
P4 P4 F4 F6 117.2(6) 2_656 . . 2_656 ?
F4 P4 F4 F6 117.2(6) 2_656 . . 2_656 ?
F8 P4 F4 F6 -126.0(4) 2_656 . . 2_656 ?
F9 P4 F4 F6 -17.7(4) . . . 2_656 ?
F8 P4 F4 F6 72.4(4) . . . 2_656 ?
F6 P4 F4 F6 161.7(2) . . . 2_656 ?
F5 P4 F4 F6 -109.2(4) . . . 2_656 ?
F9 P4 F4 F6 150.9(4) 2_656 . . 2_656 ?
F5 P4 F4 F6 82.4(3) 2_656 . . 2_656 ?
P4 P4 F4 F8 -116.8(6) 2_656 . . 2_656 ?
F4 P4 F4 F8 -116.8(6) 2_656 . . 2_656 ?
F6 P4 F4 F8 126.0(4) 2_656 . . 2_656 ?
F9 P4 F4 F8 108.4(4) . . . 2_656 ?
F8 P4 F4 F8 -161.6(2) . . . 2_656 ?
F6 P4 F4 F8 -72.3(4) . . . 2_656 ?
F5 P4 F4 F8 16.9(4) . . . 2_656 ?
F9 P4 F4 F8 -83.0(4) 2_656 . . 2_656 ?
F5 P4 F4 F8 -151.6(4) 2_656 . . 2_656 ?
P4 P4 F5 F8 1.8(11) 2_656 . . 2_656 ?
F4 P4 F5 F8 122.9(9) 2_656 . . 2_656 ?
F6 P4 F5 F8 -102.2(9) 2_656 . . 2_656 ?
F9 P4 F5 F8 -126.1(9) . . . 2_656 ?
F6 P4 F5 F8 54.2(9) . . . 2_656 ?
F7 P4 F5 F8 143.3(9) . . . 2_656 ?
F4 P4 F5 F8 -36.5(9) . . . 2_656 ?
F9 P4 F5 F8 39.3(9) 2_656 . . 2_656 ?
F5 P4 F5 F8 1.8(11) 2_656 . . 2_656 ?
F4 P4 F5 P4 121.1(7) 2_656 . . 2_656 ?
F8 P4 F5 P4 -1.8(11) 2_656 . . 2_656 ?
F6 P4 F5 P4 -104.0(6) 2_656 . . 2_656 ?
F9 P4 F5 P4 -127.9(6) . . . 2_656 ?
F6 P4 F5 P4 52.4(5) . . . 2_656 ?
F7 P4 F5 P4 141.5(6) . . . 2_656 ?
F4 P4 F5 P4 -38.4(5) . . . 2_656 ?
F9 P4 F5 P4 37.5(4) 2_656 . . 2_656 ?
F5 P4 F5 P4 -0.002(2) 2_656 . . 2_656 ?
P4 P4 F6 F9 1.7(12) 2_656 . . 2_656 ?
F4 P4 F6 F9 124.4(13) 2_656 . . 2_656 ?
F8 P4 F6 F9 -102.9(13) 2_656 . . 2_656 ?
F6 P4 F6 F9 1.7(12) 2_656 . . 2_656 ?
F8 P4 F6 F9 53.8(12) . . . 2_656 ?
F7 P4 F6 F9 144.6(12) . . . 2_656 ?
F4 P4 F6 F9 -35.6(12) . . . 2_656 ?
F5 P4 F6 F9 -125.4(12) . . . 2_656 ?
F5 P4 F6 F9 40.0(12) 2_656 . . 2_656 ?
F4 P4 F6 P4 122.7(6) 2_656 . . 2_656 ?
F8 P4 F6 P4 -104.5(6) 2_656 . . 2_656 ?
F6 P4 F6 P4 0.001(2) 2_656 . . 2_656 ?
F8 P4 F6 P4 52.1(5) . . . 2_656 ?
F7 P4 F6 P4 142.9(6) . . . 2_656 ?
F4 P4 F6 P4 -37.3(4) . . . 2_656 ?
F5 P4 F6 P4 -127.1(5) . . . 2_656 ?
F9 P4 F6 P4 -1.7(12) 2_656 . . 2_656 ?
F5 P4 F6 P4 38.3(4) 2_656 . . 2_656 ?
P4 P4 F6 F4 -122.7(6) 2_656 . . 2_656 ?
F8 P4 F6 F4 132.8(4) 2_656 . . 2_656 ?
F6 P4 F6 F4 -122.7(6) 2_656 . . 2_656 ?
F8 P4 F6 F4 -70.6(4) . . . 2_656 ?
F7 P4 F6 F4 20.2(4) . . . 2_656 ?
F4 P4 F6 F4 -160.0(2) . . . 2_656 ?
F5 P4 F6 F4 110.2(4) . . . 2_656 ?
F9 P4 F6 F4 -124.4(13) 2_656 . . 2_656 ?
F5 P4 F6 F4 -84.4(4) 2_656 . . 2_656 ?
P4 P4 F6 F8 104.5(6) 2_656 . . 2_656 ?
F4 P4 F6 F8 -132.8(4) 2_656 . . 2_656 ?
F6 P4 F6 F8 104.5(6) 2_656 . . 2_656 ?
F8 P4 F6 F8 156.63(18) . . . 2_656 ?
F7 P4 F6 F8 -112.5(4) . . . 2_656 ?
F4 P4 F6 F8 67.3(4) . . . 2_656 ?
F5 P4 F6 F8 -22.5(3) . . . 2_656 ?
F9 P4 F6 F8 102.9(13) 2_656 . . 2_656 ?
F5 P4 F6 F8 142.9(4) 2_656 . . 2_656 ?
P4 P4 F7 F4 -0.7(13) 2_656 . . 2_656 ?
F8 P4 F7 F4 -117.2(10) 2_656 . . 2_656 ?
F6 P4 F7 F4 116.8(10) 2_656 . . 2_656 ?
F9 P4 F7 F4 134.4(10) . . . 2_656 ?
F8 P4 F7 F4 44.3(10) . . . 2_656 ?
F6 P4 F7 F4 -45.0(10) . . . 2_656 ?
F5 P4 F7 F4 -134.1(10) . . . 2_656 ?
F9 P4 F7 F4 -34.3(10) 2_656 . . 2_656 ?
F5 P4 F7 F4 34.3(10) 2_656 . . 2_656 ?
F4 P4 F7 P4 0.7(13) 2_656 . . 2_656 ?
F8 P4 F7 P4 -116.6(8) 2_656 . . 2_656 ?
F6 P4 F7 P4 117.4(8) 2_656 . . 2_656 ?
F9 P4 F7 P4 135.1(7) . . . 2_656 ?
F8 P4 F7 P4 45.0(6) . . . 2_656 ?
F6 P4 F7 P4 -44.3(6) . . . 2_656 ?
F5 P4 F7 P4 -133.5(7) . . . 2_656 ?
F9 P4 F7 P4 -33.6(6) 2_656 . . 2_656 ?
F5 P4 F7 P4 34.9(6) 2_656 . . 2_656 ?
P4 P4 F8 F5 -1.9(11) 2_656 . . 2_656 ?
F4 P4 F8 F5 -124.0(12) 2_656 . . 2_656 ?
F8 P4 F8 F5 -1.9(11) 2_656 . . 2_656 ?
F6 P4 F8 F5 102.1(12) 2_656 . . 2_656 ?
F9 P4 F8 F5 125.5(11) . . . 2_656 ?
F6 P4 F8 F5 -54.8(11) . . . 2_656 ?
F7 P4 F8 F5 -143.8(11) . . . 2_656 ?
F4 P4 F8 F5 36.0(11) . . . 2_656 ?
F9 P4 F8 F5 -39.9(11) 2_656 . . 2_656 ?
F4 P4 F8 P4 -122.1(6) 2_656 . . 2_656 ?
F8 P4 F8 P4 -0.003(2) 2_656 . . 2_656 ?
F6 P4 F8 P4 104.0(5) 2_656 . . 2_656 ?
F9 P4 F8 P4 127.5(5) . . . 2_656 ?
F6 P4 F8 P4 -52.8(4) . . . 2_656 ?
F7 P4 F8 P4 -141.9(5) . . . 2_656 ?
F4 P4 F8 P4 37.9(4) . . . 2_656 ?
F9 P4 F8 P4 -38.0(4) 2_656 . . 2_656 ?
F5 P4 F8 P4 1.9(11) 2_656 . . 2_656 ?
P4 P4 F8 F4 122.1(6) 2_656 . . 2_656 ?
F8 P4 F8 F4 122.1(6) 2_656 . . 2_656 ?
F6 P4 F8 F4 -133.9(5) 2_656 . . 2_656 ?
F9 P4 F8 F4 -110.4(4) . . . 2_656 ?
F6 P4 F8 F4 69.3(4) . . . 2_656 ?
F7 P4 F8 F4 -19.8(5) . . . 2_656 ?
F4 P4 F8 F4 160.1(2) . . . 2_656 ?
F9 P4 F8 F4 84.1(4) 2_656 . . 2_656 ?
F5 P4 F8 F4 124.0(12) 2_656 . . 2_656 ?
P4 P4 F8 F6 -104.0(5) 2_656 . . 2_656 ?
F4 P4 F8 F6 133.9(5) 2_656 . . 2_656 ?
F8 P4 F8 F6 -104.0(5) 2_656 . . 2_656 ?
F9 P4 F8 F6 23.4(4) . . . 2_656 ?
F6 P4 F8 F6 -156.86(18) . . . 2_656 ?
F7 P4 F8 F6 114.1(4) . . . 2_656 ?
F4 P4 F8 F6 -66.1(4) . . . 2_656 ?
F9 P4 F8 F6 -142.0(4) 2_656 . . 2_656 ?
F5 P4 F8 F6 -102.1(12) 2_656 . . 2_656 ?
P4 P4 F9 F6 -1.7(12) 2_656 . . 2_656 ?
F4 P4 F9 F6 -123.8(9) 2_656 . . 2_656 ?
F8 P4 F9 F6 103.3(10) 2_656 . . 2_656 ?
F8 P4 F9 F6 -53.4(10) . . . 2_656 ?
F7 P4 F9 F6 -144.2(10) . . . 2_656 ?
F4 P4 F9 F6 36.0(10) . . . 2_656 ?
F5 P4 F9 F6 125.8(10) . . . 2_656 ?
F9 P4 F9 F6 -1.7(12) 2_656 . . 2_656 ?
F5 P4 F9 F6 -39.7(10) 2_656 . . 2_656 ?
F4 P4 F9 P4 -122.1(7) 2_656 . . 2_656 ?
F8 P4 F9 P4 105.0(7) 2_656 . . 2_656 ?
F6 P4 F9 P4 1.7(12) 2_656 . . 2_656 ?
F8 P4 F9 P4 -51.7(6) . . . 2_656 ?
F7 P4 F9 P4 -142.5(7) . . . 2_656 ?
F4 P4 F9 P4 37.7(5) . . . 2_656 ?
F5 P4 F9 P4 127.5(6) . . . 2_656 ?
F9 P4 F9 P4 -0.002(2) 2_656 . . 2_656 ?
F5 P4 F9 P4 -38.0(5) 2_656 . . 2_656 ?
C69A C64A C65A C66A -2.0(11) . . . . ?
C70A C64A C65A C66A 174.6(7) . . . . ?
C64A C65A C66A C67A 1.7(11) . . . . ?
C65A C66A C67A C68A -3.5(11) . . . . ?
C66A C67A C68A C69A 5.4(11) . . . . ?
C65A C64A C69A C68A 3.9(11) . . . . ?
C70A C64A C69A C68A -172.8(6) . . . . ?
C67A C68A C69A C64A -5.5(10) . . . . ?
C69B C64B C65B C66B 4.6(17) . . . . ?
C70B C64B C65B C66B -178.6(11) . . . . ?
C64B C65B C66B C67B -8(2) . . . . ?
C65B C66B C67B C68B 4(2) . . . . ?
C66B C67B C68B C69B 3.3(17) . . . . ?
C65B C64B C69B C68B 2.2(14) . . . . ?
C70B C64B C69B C68B -174.8(8) . . . . ?
C67B C68B C69B C64B -6.3(14) . . . . ?
C74B C14 C73B C71B -167.6(8) . . . . ?
C9 C14 C73B C71B -46.8(8) . . . . ?
C15 C14 C73B C71B 60.8(8) . . . . ?
C9 C14 C74B C72B 55.9(10) . . . . ?
C15 C14 C74B C72B -71.5(9) . . . . ?
C73B C14 C74B C72B 169.2(8) . . . . ?
C52B C43B C75B C42 -114.1(5) . . . . ?
C38 C43B C75B C42 -1.3(6) . . . . ?
C54B C43B C75B C42 122.0(5) . . . . ?
C37 C42 C75B C43B -10.2(6) . . . . ?
C50 C42 C75B C43B -128.7(4) . . . . ?
C48 C42 C75B C43B 111.0(5) . . . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_complex_3Et2O
_database_code_depnum_ccdc_archive 'CCDC 1975531'
loop_
_audit_author_name
_audit_author_address
'Katsuhiko Takeuchi'
;National Institute of Advanced Industrial Science and Technology
Japan
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H75 Cl2 Cu F6 N O P3'
_chemical_formula_weight         1023.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.726(2)
_cell_length_b                   14.204(2)
_cell_length_c                   14.966(3)
_cell_angle_alpha                88.769(7)
_cell_angle_beta                 77.711(6)
_cell_angle_gamma                64.632(5)
_cell_volume                     2567.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    8225
_cell_measurement_theta_min      1.9315
_cell_measurement_theta_max      31.2717

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.680
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7451
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            21536
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.932
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9022
_reflns_number_gt                7698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0859P)²+1.3025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9022
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.30969(3) 0.32381(2) 0.29193(2) 0.01562(12) Uani 1 1 d . . . . .
P1 P 0.42430(6) 0.39113(5) 0.21406(5) 0.01703(17) Uani 1 1 d . . . . .
P2 P 0.17235(6) 0.28247(5) 0.27147(5) 0.01587(17) Uani 1 1 d . . . . .
N1 N 0.19082(18) 0.47549(17) 0.28364(14) 0.0152(5) Uani 1 1 d . . . . .
O1 O 0.36364(17) 0.25663(15) 0.40562(13) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.3415(2) 0.5195(2) 0.23166(18) 0.0190(6) Uani 1 1 d . . . . .
H1 H 0.371114 0.569282 0.223269 0.023 Uiso 1 1 calc R U . . .
C2 C 0.0646(2) 0.4006(2) 0.28845(17) 0.0172(6) Uani 1 1 d . . . . .
H2 H -0.008836 0.407150 0.298561 0.021 Uiso 1 1 calc R U . . .
C3 C 0.2222(2) 0.5527(2) 0.26028(17) 0.0169(6) Uani 1 1 d . . . . .
C4 C 0.1445(2) 0.6544(2) 0.25616(18) 0.0204(6) Uani 1 1 d . . . . .
H4 H 0.166795 0.709025 0.244208 0.025 Uiso 1 1 calc R U . . .
C5 C 0.0333(2) 0.6750(2) 0.26982(19) 0.0215(6) Uani 1 1 d . . . . .
H5 H -0.021501 0.744496 0.270271 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0035(2) 0.5934(2) 0.28269(18) 0.0194(6) Uani 1 1 d . . . . .
H6 H -0.071177 0.605494 0.288151 0.023 Uiso 1 1 calc R U . . .
C7 C 0.0847(2) 0.4932(2) 0.28755(17) 0.0160(6) Uani 1 1 d . . . . .
C8 C 0.5648(2) 0.3765(2) 0.16772(18) 0.0172(6) Uani 1 1 d . . . . .
C9 C 0.6129(2) 0.3397(2) 0.07298(18) 0.0172(6) Uani 1 1 d . . . . .
C10 C 0.7091(2) 0.3498(2) 0.03312(19) 0.0194(6) Uani 1 1 d . . . . .
H10 H 0.741556 0.326777 -0.029823 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7603(2) 0.3917(2) 0.08028(19) 0.0198(6) Uani 1 1 d . . . . .
C12 C 0.7153(2) 0.4199(2) 0.17274(19) 0.0219(6) Uani 1 1 d . . . . .
H12 H 0.750035 0.447589 0.206122 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6213(2) 0.4097(2) 0.21964(19) 0.0201(6) Uani 1 1 d . . . . .
C14 C 0.5665(2) 0.2892(2) 0.01254(18) 0.0198(6) Uani 1 1 d . . . . .
C15 C 0.5432(3) 0.2013(2) 0.0602(2) 0.0267(7) Uani 1 1 d . . . . .
H15 H 0.524215 0.164418 0.017179 0.040 Uiso 1 1 calc R U . . .
H15A H 0.481328 0.231622 0.113726 0.040 Uiso 1 1 calc R U . . .
H15B H 0.609246 0.152140 0.079968 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4621(3) 0.3716(3) -0.0130(2) 0.0316(7) Uani 1 1 d . . . . .
H16 H 0.478740 0.426396 -0.043702 0.047 Uiso 1 1 calc R U . . .
H16A H 0.403714 0.402524 0.042701 0.047 Uiso 1 1 calc R U . . .
H16B H 0.437140 0.338679 -0.054405 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6500(3) 0.2370(2) -0.0782(2) 0.0262(7) Uani 1 1 d . . . . .
H17 H 0.720106 0.186389 -0.065346 0.039 Uiso 1 1 calc R U . . .
H17A H 0.662537 0.290456 -0.114910 0.039 Uiso 1 1 calc R U . . .
H17B H 0.620648 0.200997 -0.112338 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8640(2) 0.4027(2) 0.03039(19) 0.0219(6) Uani 1 1 d . . . . .
C19 C 0.8320(3) 0.4867(2) -0.0372(2) 0.0261(7) Uani 1 1 d . . . . .
H19 H 0.898876 0.489839 -0.073451 0.039 Uiso 1 1 calc R U . . .
H19A H 0.782762 0.554622 -0.003328 0.039 Uiso 1 1 calc R U . . .
H19B H 0.793895 0.469694 -0.078195 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9490(2) 0.2981(2) -0.0225(2) 0.0267(7) Uani 1 1 d . . . . .
H20 H 0.917108 0.279141 -0.067836 0.040 Uiso 1 1 calc R U . . .
H20A H 0.968267 0.243593 0.020560 0.040 Uiso 1 1 calc R U . . .
H20B H 1.015653 0.305086 -0.053794 0.040 Uiso 1 1 calc R U . . .
C21 C 0.9182(3) 0.4333(3) 0.0964(2) 0.0291(7) Uani 1 1 d . . . . .
H21 H 0.938380 0.380370 0.140750 0.044 Uiso 1 1 calc R U . . .
H21A H 0.866239 0.501216 0.129131 0.044 Uiso 1 1 calc R U . . .
H21B H 0.984926 0.438087 0.061834 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5916(2) 0.4311(2) 0.3247(2) 0.0249(7) Uani 1 1 d . . . . .
C23 C 0.6958(3) 0.4055(3) 0.3610(2) 0.0351(8) Uani 1 1 d . . . . .
H23 H 0.724813 0.456667 0.341645 0.053 Uiso 1 1 calc R U . . .
H23A H 0.751914 0.335281 0.336292 0.053 Uiso 1 1 calc R U . . .
H23B H 0.677374 0.408135 0.428105 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5414(3) 0.3599(3) 0.3736(2) 0.0356(8) Uani 1 1 d . . . . .
H24 H 0.586448 0.287668 0.347188 0.053 Uiso 1 1 calc R U . . .
H24A H 0.465737 0.383361 0.365356 0.053 Uiso 1 1 calc R U . . .
H24B H 0.540115 0.363418 0.439154 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5137(3) 0.5466(3) 0.3539(2) 0.0378(8) Uani 1 1 d . . . . .
H25 H 0.507086 0.560577 0.419282 0.057 Uiso 1 1 calc R U . . .
H25A H 0.440601 0.562350 0.342954 0.057 Uiso 1 1 calc R U . . .
H25B H 0.543810 0.590542 0.318060 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1128(2) 0.1908(2) 0.26493(18) 0.0169(6) Uani 1 1 d . . . . .
C27 C 0.1313(2) 0.1429(2) 0.17615(18) 0.0184(6) Uani 1 1 d . . . . .
C28 C 0.0615(2) 0.0985(2) 0.16501(19) 0.0199(6) Uani 1 1 d . . . . .
H28 H 0.070399 0.068720 0.105876 0.024 Uiso 1 1 calc R U . . .
C29 C -0.0208(2) 0.0955(2) 0.23599(19) 0.0186(6) Uani 1 1 d . . . . .
C30 C -0.0275(2) 0.1322(2) 0.32334(18) 0.0176(6) Uani 1 1 d . . . . .
H30 H -0.079579 0.125718 0.373192 0.021 Uiso 1 1 calc R U . . .
C31 C 0.0390(2) 0.1782(2) 0.34124(18) 0.0173(6) Uani 1 1 d . . . . .
C32 C 0.2299(2) 0.1301(2) 0.09527(19) 0.0226(6) Uani 1 1 d . . . . .
C33 C 0.3384(3) 0.0684(2) 0.1261(2) 0.0282(7) Uani 1 1 d . . . . .
H33 H 0.340426 0.002295 0.148272 0.042 Uiso 1 1 calc R U . . .
H33A H 0.342785 0.109508 0.175538 0.042 Uiso 1 1 calc R U . . .
H33B H 0.401214 0.053933 0.074114 0.042 Uiso 1 1 calc R U . . .
C34 C 0.2254(3) 0.2344(2) 0.0593(2) 0.0266(7) Uani 1 1 d . . . . .
H34 H 0.281555 0.220055 0.002089 0.040 Uiso 1 1 calc R U . . .
H34A H 0.240017 0.271902 0.105152 0.040 Uiso 1 1 calc R U . . .
H34B H 0.151950 0.277236 0.047891 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2326(3) 0.0674(3) 0.0114(2) 0.0305(7) Uani 1 1 d . . . . .
H35 H 0.296974 0.058066 -0.037328 0.046 Uiso 1 1 calc R U . . .
H35A H 0.164791 0.105454 -0.010751 0.046 Uiso 1 1 calc R U . . .
H35B H 0.237619 -0.001091 0.028978 0.046 Uiso 1 1 calc R U . . .
C36 C -0.0961(2) 0.0471(2) 0.2165(2) 0.0218(6) Uani 1 1 d . . . . .
C37 C -0.1618(3) 0.1095(3) 0.1479(2) 0.0341(8) Uani 1 1 d . . . . .
H37 H -0.110589 0.107950 0.090601 0.051 Uiso 1 1 calc R U . . .
H37A H -0.207250 0.182078 0.173314 0.051 Uiso 1 1 calc R U . . .
H37B H -0.209755 0.078724 0.135645 0.051 Uiso 1 1 calc R U . . .
C38 C -0.0242(3) -0.0655(2) 0.1769(3) 0.0348(8) Uani 1 1 d . . . . .
H38 H 0.025308 -0.066381 0.118745 0.052 Uiso 1 1 calc R U . . .
H38A H -0.071494 -0.097776 0.166199 0.052 Uiso 1 1 calc R U . . .
H38B H 0.019902 -0.104703 0.220263 0.052 Uiso 1 1 calc R U . . .
C39 C -0.1778(3) 0.0454(3) 0.3033(2) 0.0361(8) Uani 1 1 d . . . . .
H39 H -0.224101 0.014546 0.287450 0.054 Uiso 1 1 calc R U . . .
H39A H -0.224794 0.116975 0.330672 0.054 Uiso 1 1 calc R U . . .
H39B H -0.136717 0.003604 0.347427 0.054 Uiso 1 1 calc R U . . .
C40 C 0.0319(2) 0.2053(2) 0.44306(18) 0.0199(6) Uani 1 1 d . . . . .
C41 C -0.0065(3) 0.1352(3) 0.5056(2) 0.0299(7) Uani 1 1 d . . . . .
H41 H 0.002298 0.144228 0.567727 0.045 Uiso 1 1 calc R U . . .
H41A H 0.038269 0.061977 0.481833 0.045 Uiso 1 1 calc R U . . .
H41B H -0.084502 0.154402 0.507377 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1470(3) 0.1828(3) 0.4596(2) 0.0269(7) Uani 1 1 d . . . . .
H42 H 0.173543 0.230688 0.426612 0.040 Uiso 1 1 calc R U . . .
H42A H 0.199126 0.110516 0.437324 0.040 Uiso 1 1 calc R U . . .
H42B H 0.141443 0.192846 0.525419 0.040 Uiso 1 1 calc R U . . .
C43 C -0.0497(3) 0.3187(2) 0.4751(2) 0.0286(7) Uani 1 1 d . . . . .
H43 H -0.019320 0.365553 0.445424 0.043 Uiso 1 1 calc R U . . .
H43A H -0.062066 0.329111 0.541817 0.043 Uiso 1 1 calc R U . . .
H43B H -0.120108 0.334134 0.458591 0.043 Uiso 1 1 calc R U . . .
C44 C 0.4471(3) 0.1505(3) 0.4043(3) 0.0417(9) Uani 1 1 d . . . . .
H44 H 0.503896 0.150604 0.435425 0.050 Uiso 1 1 calc R U . . .
H44A H 0.412463 0.108114 0.438500 0.050 Uiso 1 1 calc R U . . .
C45 C 0.4996(4) 0.1036(3) 0.3117(3) 0.0686(14) Uani 1 1 d . . . . .
H45 H 0.443756 0.102542 0.280962 0.103 Uiso 1 1 calc R U . . .
H45A H 0.555286 0.031987 0.313258 0.103 Uiso 1 1 calc R U . . .
H45B H 0.535427 0.144582 0.278044 0.103 Uiso 1 1 calc R U . . .
C46 C 0.3186(3) 0.3053(3) 0.49887(19) 0.0271(7) Uani 1 1 d . . . . .
H46 H 0.377942 0.309627 0.523897 0.033 Uiso 1 1 calc R U . . .
H46A H 0.288795 0.262553 0.538300 0.033 Uiso 1 1 calc R U . . .
C47 C 0.2289(3) 0.4122(3) 0.4989(2) 0.0312(7) Uani 1 1 d . . . . .
H47 H 0.258853 0.454330 0.459942 0.047 Uiso 1 1 calc R U . . .
H47A H 0.198930 0.445159 0.561659 0.047 Uiso 1 1 calc R U . . .
H47B H 0.169802 0.407476 0.475028 0.047 Uiso 1 1 calc R U . . .
P3 P 0.31284(7) 0.23636(7) 0.75768(6) 0.0344(2) Uani 1 1 d . . . . .
F1 F 0.27173(17) 0.34483(16) 0.71120(13) 0.0413(5) Uani 1 1 d . . . . .
F2 F 0.3854(2) 0.2706(3) 0.80639(18) 0.0827(9) Uani 1 1 d . . . . .
F3 F 0.2099(2) 0.28912(19) 0.84183(15) 0.0653(7) Uani 1 1 d . . . . .
F4 F 0.3532(2) 0.1297(2) 0.80386(17) 0.0825(9) Uani 1 1 d . . . . .
F5 F 0.24044(18) 0.20322(18) 0.70512(17) 0.0537(6) Uani 1 1 d . . . . .
F6 F 0.41510(16) 0.18391(18) 0.67163(13) 0.0494(6) Uani 1 1 d . . . . .
C48 C 0.6521(3) 0.1502(4) 0.6616(3) 0.0592(12) Uani 1 1 d . . . . .
H48 H 0.601204 0.218835 0.695243 0.071 Uiso 1 1 calc R U . . .
H48A H 0.617173 0.101921 0.677022 0.071 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67080(10) 0.16455(14) 0.54353(8) 0.0847(5) Uani 1 1 d . . . . .
Cl2 Cl 0.77576(7) 0.10216(8) 0.69691(6) 0.0439(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.053(2) . ?
Cu1 N1 2.093(2) . ?
Cu1 P2 2.2791(8) . ?
Cu1 P1 2.2821(8) . ?
P1 C1 1.674(3) . ?
P1 C8 1.827(3) . ?
P2 C2 1.674(3) . ?
P2 C26 1.822(3) . ?
N1 C3 1.354(3) . ?
N1 C7 1.356(3) . ?
O1 C44 1.448(4) . ?
O1 C46 1.455(3) . ?
C1 C3 1.461(4) . ?
C1 H1 0.9500 . ?
C2 C7 1.453(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(4) . ?
C6 H6 0.9500 . ?
C8 C13 1.419(4) . ?
C8 C9 1.434(4) . ?
C9 C10 1.395(4) . ?
C9 C14 1.550(4) . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 C18 1.529(4) . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 C22 1.541(4) . ?
C14 C16 1.532(4) . ?
C14 C17 1.536(4) . ?
C14 C15 1.540(4) . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.526(4) . ?
C18 C21 1.527(4) . ?
C18 C20 1.538(4) . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.533(4) . ?
C22 C25 1.534(5) . ?
C22 C24 1.543(4) . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C31 1.421(4) . ?
C26 C27 1.428(4) . ?
C27 C28 1.391(4) . ?
C27 C32 1.559(4) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 C36 1.540(4) . ?
C30 C31 1.397(4) . ?
C30 H30 0.9500 . ?
C31 C40 1.553(4) . ?
C32 C33 1.535(4) . ?
C32 C35 1.539(4) . ?
C32 C34 1.545(4) . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.524(4) . ?
C36 C38 1.524(4) . ?
C36 C39 1.532(4) . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C43 1.529(4) . ?
C40 C41 1.532(4) . ?
C40 C42 1.546(4) . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.444(6) . ?
C44 H44 0.9900 . ?
C44 H44A 0.9900 . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C47 1.490(5) . ?
C46 H46 0.9900 . ?
C46 H46A 0.9900 . ?
C47 H47 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
P3 F4 1.574(3) . ?
P3 F2 1.581(3) . ?
P3 F3 1.588(2) . ?
P3 F1 1.597(2) . ?
P3 F6 1.600(2) . ?
P3 F5 1.605(2) . ?
C48 Cl2 1.733(4) . ?
C48 Cl1 1.751(4) . ?
C48 H48 0.9900 . ?
C48 H48A 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
O1 Cu1 N1 128.13(8) . . ?
O1 Cu1 P2 108.94(6) . . ?
N1 Cu1 P2 82.01(6) . . ?
O1 Cu1 P1 110.29(6) . . ?
N1 Cu1 P1 81.23(6) . . ?
P2 Cu1 P1 139.67(3) . . ?
C1 P1 C8 107.08(13) . . ?
C1 P1 Cu1 101.17(10) . . ?
C8 P1 Cu1 149.03(9) . . ?
C2 P2 C26 104.96(13) . . ?
C2 P2 Cu1 100.92(9) . . ?
C26 P2 Cu1 152.77(9) . . ?
C3 N1 C7 119.2(2) . . ?
C3 N1 Cu1 120.17(18) . . ?
C7 N1 Cu1 119.79(17) . . ?
C44 O1 C46 110.6(2) . . ?
C44 O1 Cu1 124.01(19) . . ?
C46 O1 Cu1 125.21(17) . . ?
C3 C1 P1 118.0(2) . . ?
C3 C1 H1 121.0 . . ?
P1 C1 H1 121.0 . . ?
C7 C2 P2 119.2(2) . . ?
C7 C2 H2 120.4 . . ?
P2 C2 H2 120.4 . . ?
N1 C3 C4 121.1(2) . . ?
N1 C3 C1 115.5(2) . . ?
C4 C3 C1 123.1(2) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
N1 C7 C6 121.1(2) . . ?
N1 C7 C2 115.7(2) . . ?
C6 C7 C2 123.0(2) . . ?
C13 C8 C9 120.2(2) . . ?
C13 C8 P1 122.0(2) . . ?
C9 C8 P1 117.5(2) . . ?
C10 C9 C8 117.0(2) . . ?
C10 C9 C14 118.1(2) . . ?
C8 C9 C14 125.0(2) . . ?
C11 C10 C9 123.7(3) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C12 C11 C10 117.4(2) . . ?
C12 C11 C18 122.4(2) . . ?
C10 C11 C18 120.2(2) . . ?
C11 C12 C13 123.3(3) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C8 117.8(2) . . ?
C12 C13 C22 116.3(2) . . ?
C8 C13 C22 125.9(2) . . ?
C16 C14 C17 106.5(2) . . ?
C16 C14 C15 110.7(2) . . ?
C17 C14 C15 105.5(2) . . ?
C16 C14 C9 110.9(2) . . ?
C17 C14 C9 111.6(2) . . ?
C15 C14 C9 111.4(2) . . ?
C14 C15 H15 109.5 . . ?
C14 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C16 H16 109.5 . . ?
C14 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C17 H17 109.5 . . ?
C14 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C19 C18 C21 108.6(2) . . ?
C19 C18 C11 108.9(2) . . ?
C21 C18 C11 112.2(2) . . ?
C19 C18 C20 109.3(2) . . ?
C21 C18 C20 108.2(2) . . ?
C11 C18 C20 109.6(2) . . ?
C18 C19 H19 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C20 H20 109.5 . . ?
C18 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C21 H21 109.5 . . ?
C18 C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C23 C22 C25 107.1(3) . . ?
C23 C22 C13 110.6(2) . . ?
C25 C22 C13 111.3(3) . . ?
C23 C22 C24 104.9(3) . . ?
C25 C22 C24 110.8(3) . . ?
C13 C22 C24 111.9(2) . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C25 H25 109.5 . . ?
C22 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C31 C26 C27 120.8(2) . . ?
C31 C26 P2 121.9(2) . . ?
C27 C26 P2 116.7(2) . . ?
C28 C27 C26 117.0(2) . . ?
C28 C27 C32 119.1(2) . . ?
C26 C27 C32 123.7(2) . . ?
C27 C28 C29 123.4(2) . . ?
C27 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C30 C29 C28 117.7(2) . . ?
C30 C29 C36 122.6(2) . . ?
C28 C29 C36 119.7(2) . . ?
C29 C30 C31 122.9(2) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C26 117.3(2) . . ?
C30 C31 C40 117.7(2) . . ?
C26 C31 C40 124.8(2) . . ?
C33 C32 C35 107.4(2) . . ?
C33 C32 C34 110.3(2) . . ?
C35 C32 C34 105.0(2) . . ?
C33 C32 C27 108.6(2) . . ?
C35 C32 C27 111.2(2) . . ?
C34 C32 C27 114.2(2) . . ?
C32 C33 H33 109.5 . . ?
C32 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C34 H34 109.5 . . ?
C32 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C35 H35 109.5 . . ?
C32 C35 H35A 109.5 . . ?
H35 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C37 C36 C38 109.7(3) . . ?
C37 C36 C39 108.5(3) . . ?
C38 C36 C39 107.7(3) . . ?
C37 C36 C29 109.6(2) . . ?
C38 C36 C29 108.8(2) . . ?
C39 C36 C29 112.5(2) . . ?
C36 C37 H37 109.5 . . ?
C36 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C38 H38 109.5 . . ?
C36 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C39 H39 109.5 . . ?
C36 C39 H39A 109.5 . . ?
H39 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C43 C40 C41 107.5(2) . . ?
C43 C40 C42 110.2(2) . . ?
C41 C40 C42 104.9(2) . . ?
C43 C40 C31 112.1(2) . . ?
C41 C40 C31 110.5(2) . . ?
C42 C40 C31 111.4(2) . . ?
C40 C41 H41 109.5 . . ?
C40 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C42 H42 109.5 . . ?
C40 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C43 H43 109.5 . . ?
C40 C43 H43A 109.5 . . ?
H43 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C45 C44 O1 111.6(3) . . ?
C45 C44 H44 109.3 . . ?
O1 C44 H44 109.3 . . ?
C45 C44 H44A 109.3 . . ?
O1 C44 H44A 109.3 . . ?
H44 C44 H44A 108.0 . . ?
C44 C45 H45 109.5 . . ?
C44 C45 H45A 109.5 . . ?
H45 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O1 C46 C47 109.5(2) . . ?
O1 C46 H46 109.8 . . ?
C47 C46 H46 109.8 . . ?
O1 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
H46 C46 H46A 108.2 . . ?
C46 C47 H47 109.5 . . ?
C46 C47 H47A 109.5 . . ?
H47 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
F4 P3 F2 89.90(18) . . ?
F4 P3 F3 90.96(13) . . ?
F2 P3 F3 90.62(16) . . ?
F4 P3 F1 179.77(14) . . ?
F2 P3 F1 89.97(15) . . ?
F3 P3 F1 88.86(12) . . ?
F4 P3 F6 89.69(13) . . ?
F2 P3 F6 90.19(14) . . ?
F3 P3 F6 178.96(14) . . ?
F1 P3 F6 90.50(12) . . ?
F4 P3 F5 91.54(16) . . ?
F2 P3 F5 178.07(15) . . ?
F3 P3 F5 90.64(14) . . ?
F1 P3 F5 88.59(12) . . ?
F6 P3 F5 88.53(12) . . ?
Cl2 C48 Cl1 112.2(2) . . ?
Cl2 C48 H48 109.2 . . ?
Cl1 C48 H48 109.2 . . ?
Cl2 C48 H48A 109.2 . . ?
Cl1 C48 H48A 109.2 . . ?
H48 C48 H48A 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 P1 C1 C3 174.1(2) . . . . ?
Cu1 P1 C1 C3 -18.8(2) . . . . ?
C26 P2 C2 C7 -173.8(2) . . . . ?
Cu1 P2 C2 C7 14.8(2) . . . . ?
C7 N1 C3 C4 11.5(4) . . . . ?
Cu1 N1 C3 C4 -178.70(19) . . . . ?
C7 N1 C3 C1 -162.8(2) . . . . ?
Cu1 N1 C3 C1 7.0(3) . . . . ?
P1 C1 C3 N1 9.8(3) . . . . ?
P1 C1 C3 C4 -164.3(2) . . . . ?
N1 C3 C4 C5 -4.7(4) . . . . ?
C1 C3 C4 C5 169.1(3) . . . . ?
C3 C4 C5 C6 -3.1(4) . . . . ?
C4 C5 C6 C7 4.1(4) . . . . ?
C3 N1 C7 C6 -10.5(4) . . . . ?
Cu1 N1 C7 C6 179.66(19) . . . . ?
C3 N1 C7 C2 164.1(2) . . . . ?
Cu1 N1 C7 C2 -5.8(3) . . . . ?
C5 C6 C7 N1 2.7(4) . . . . ?
C5 C6 C7 C2 -171.4(2) . . . . ?
P2 C2 C7 N1 -7.6(3) . . . . ?
P2 C2 C7 C6 166.8(2) . . . . ?
C1 P1 C8 C13 64.9(3) . . . . ?
Cu1 P1 C8 C13 -90.1(3) . . . . ?
C1 P1 C8 C9 -108.9(2) . . . . ?
Cu1 P1 C8 C9 96.1(2) . . . . ?
C13 C8 C9 C10 -7.2(4) . . . . ?
P1 C8 C9 C10 166.7(2) . . . . ?
C13 C8 C9 C14 172.2(3) . . . . ?
P1 C8 C9 C14 -13.8(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C14 C9 C10 C11 -178.6(3) . . . . ?
C9 C10 C11 C12 3.2(4) . . . . ?
C9 C10 C11 C18 -178.3(3) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C18 C11 C12 C13 -179.5(3) . . . . ?
C11 C12 C13 C8 -5.2(4) . . . . ?
C11 C12 C13 C22 172.1(3) . . . . ?
C9 C8 C13 C12 9.3(4) . . . . ?
P1 C8 C13 C12 -164.4(2) . . . . ?
C9 C8 C13 C22 -167.7(3) . . . . ?
P1 C8 C13 C22 18.7(4) . . . . ?
C10 C9 C14 C16 -106.6(3) . . . . ?
C8 C9 C14 C16 73.9(3) . . . . ?
C10 C9 C14 C17 11.9(4) . . . . ?
C8 C9 C14 C17 -167.5(3) . . . . ?
C10 C9 C14 C15 129.6(3) . . . . ?
C8 C9 C14 C15 -49.9(4) . . . . ?
C12 C11 C18 C19 -112.5(3) . . . . ?
C10 C11 C18 C19 69.0(3) . . . . ?
C12 C11 C18 C21 7.8(4) . . . . ?
C10 C11 C18 C21 -170.7(3) . . . . ?
C12 C11 C18 C20 128.0(3) . . . . ?
C10 C11 C18 C20 -50.5(4) . . . . ?
C12 C13 C22 C23 -28.6(4) . . . . ?
C8 C13 C22 C23 148.4(3) . . . . ?
C12 C13 C22 C25 90.3(3) . . . . ?
C8 C13 C22 C25 -92.7(3) . . . . ?
C12 C13 C22 C24 -145.2(3) . . . . ?
C8 C13 C22 C24 31.8(4) . . . . ?
C2 P2 C26 C31 -65.0(3) . . . . ?
Cu1 P2 C26 C31 96.3(3) . . . . ?
C2 P2 C26 C27 106.4(2) . . . . ?
Cu1 P2 C26 C27 -92.2(3) . . . . ?
C31 C26 C27 C28 10.1(4) . . . . ?
P2 C26 C27 C28 -161.5(2) . . . . ?
C31 C26 C27 C32 -164.7(3) . . . . ?
P2 C26 C27 C32 23.7(4) . . . . ?
C26 C27 C28 C29 -2.5(4) . . . . ?
C32 C27 C28 C29 172.6(3) . . . . ?
C27 C28 C29 C30 -4.7(4) . . . . ?
C27 C28 C29 C36 178.4(3) . . . . ?
C28 C29 C30 C31 4.7(4) . . . . ?
C36 C29 C30 C31 -178.6(3) . . . . ?
C29 C30 C31 C26 2.6(4) . . . . ?
C29 C30 C31 C40 -173.8(3) . . . . ?
C27 C26 C31 C30 -10.2(4) . . . . ?
P2 C26 C31 C30 161.0(2) . . . . ?
C27 C26 C31 C40 165.9(3) . . . . ?
P2 C26 C31 C40 -23.0(4) . . . . ?
C28 C27 C32 C33 -117.4(3) . . . . ?
C26 C27 C32 C33 57.4(3) . . . . ?
C28 C27 C32 C35 0.5(4) . . . . ?
C26 C27 C32 C35 175.2(3) . . . . ?
C28 C27 C32 C34 119.1(3) . . . . ?
C26 C27 C32 C34 -66.1(4) . . . . ?
C30 C29 C36 C37 121.2(3) . . . . ?
C28 C29 C36 C37 -62.1(3) . . . . ?
C30 C29 C36 C38 -118.9(3) . . . . ?
C28 C29 C36 C38 57.8(3) . . . . ?
C30 C29 C36 C39 0.4(4) . . . . ?
C28 C29 C36 C39 177.1(3) . . . . ?
C30 C31 C40 C43 -94.8(3) . . . . ?
C26 C31 C40 C43 89.2(3) . . . . ?
C30 C31 C40 C41 25.1(4) . . . . ?
C26 C31 C40 C41 -150.9(3) . . . . ?
C30 C31 C40 C42 141.3(3) . . . . ?
C26 C31 C40 C42 -34.8(4) . . . . ?
C46 O1 C44 C45 -175.1(3) . . . . ?
Cu1 O1 C44 C45 8.9(4) . . . . ?
C44 O1 C46 C47 -177.0(2) . . . . ?
Cu1 O1 C46 C47 -1.1(3) . . . . ?

_refine_diff_density_max         0.750
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_complex_5
_database_code_depnum_ccdc_archive 'CCDC 1975532'
loop_
_audit_author_name
_audit_author_address
'Katsuhiko Takeuchi'
;National Institute of Advanced Industrial Science and Technology
Japan
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_complex_5           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         28 Report
RESPONSE: These are disordered C atoms of Eind group.
;
# Added during the CSD deposition process: Monday 06 January 2020 04:38 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H111 Cu F6 N P3'
_chemical_formula_weight         1225.03

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

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

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

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

_cell_length_a                   10.4742(2)
_cell_length_b                   17.0519(3)
_cell_length_c                   19.2242(4)
_cell_angle_alpha                87.4499(15)
_cell_angle_beta                 85.4988(16)
_cell_angle_gamma                76.9395(17)
_cell_volume                     3333.14(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    32182
_cell_measurement_theta_min      2.1510
_cell_measurement_theta_max      31.4890

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.456
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9473
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            44549
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.601
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11676
_reflns_number_gt                9610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1136P)²+5.7948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11676
_refine_ls_number_parameters     698
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2037
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.08875(5) 0.00982(3) 0.22458(2) 0.03381(16) Uani 1 1 d . . . . .
P1 P 0.11283(9) -0.10067(6) 0.15640(5) 0.0333(2) Uani 1 1 d . . . . .
H1 H 0.000(5) -0.104(3) 0.137(3) 0.065(15) Uiso 1 1 d . . . . .
P2 P 0.13172(9) 0.10924(5) 0.28690(4) 0.0264(2) Uani 1 1 d . . . . .
N1 N 0.2092(3) 0.05144(17) 0.14608(14) 0.0286(6) Uani 1 1 d . . . . .
C1 C 0.1773(4) -0.0558(2) 0.07493(19) 0.0367(8) Uani 1 1 d . . . . .
H1A H 0.242462 -0.098365 0.049944 0.044 Uiso 1 1 calc R U . . .
H1B H 0.103952 -0.036417 0.044474 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2341(4) 0.1451(2) 0.22975(17) 0.0294(7) Uani 1 1 d . . . . .
H2 H 0.269357 0.188939 0.241938 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2406(4) 0.0129(2) 0.08631(18) 0.0321(8) Uani 1 1 d . . . . .
C4 C 0.3288(4) 0.0359(2) 0.03600(19) 0.0405(9) Uani 1 1 d . . . . .
H4 H 0.346321 0.010589 -0.007853 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3903(4) 0.0958(3) 0.0508(2) 0.0436(10) Uani 1 1 d . . . . .
H5 H 0.451595 0.111900 0.017233 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3626(4) 0.1325(2) 0.11442(19) 0.0383(9) Uani 1 1 d . . . . .
H6 H 0.406503 0.172736 0.125856 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2701(3) 0.1098(2) 0.16104(17) 0.0283(7) Uani 1 1 d . . . . .
C8 C 0.1960(3) -0.2085(2) 0.15889(19) 0.0310(7) Uani 1 1 d . . . . .
C9 C 0.1426(3) -0.2660(2) 0.12750(19) 0.0331(8) Uani 1 1 d D . . . .
C10 C 0.2116(4) -0.3468(2) 0.1272(2) 0.0379(8) Uani 1 1 d D . . . .
C11 C 0.3289(4) -0.3709(2) 0.1587(2) 0.0457(10) Uani 1 1 d . . . . .
H11 H 0.375315 -0.425658 0.157355 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3785(4) -0.3154(2) 0.1920(2) 0.0427(9) Uani 1 1 d D . . . .
C13 C 0.3132(3) -0.2351(2) 0.19324(19) 0.0329(8) Uani 1 1 d D . . . .
C14A C 0.0231(7) -0.2558(5) 0.0796(5) 0.034(2) Uiso 0.579(9) 1 d D . P A 1
C15A C 0.0102(11) -0.3452(7) 0.0750(7) 0.043(3) Uiso 0.579(9) 1 d . . P A 1
H15A H -0.018435 -0.354250 0.028773 0.051 Uiso 0.579(9) 1 calc R U P A 1
H15B H -0.055544 -0.357099 0.111412 0.051 Uiso 0.579(9) 1 calc R U P A 1
C16A C 0.1552(10) -0.4035(5) 0.0868(5) 0.031(3) Uiso 0.579(9) 1 d D . P A 1
C17A C 0.5148(9) -0.3301(6) 0.2209(6) 0.042(2) Uiso 0.515(7) 1 d D . P B 1
C18A C 0.5154(12) -0.2534(7) 0.2510(7) 0.055(3) Uiso 0.515(7) 1 d . . P B 1
H18A H 0.595805 -0.235391 0.233532 0.066 Uiso 0.515(7) 1 calc R U P B 1
H18B H 0.515070 -0.259610 0.302463 0.066 Uiso 0.515(7) 1 calc R U P B 1
C19A C 0.3930(10) -0.1906(6) 0.2306(6) 0.035(3) Uiso 0.515(7) 1 d D . P B 1
C20A C -0.1134(7) -0.2051(5) 0.1102(5) 0.0413(18) Uiso 0.579(9) 1 d . . P A 1
H20A H -0.119683 -0.147670 0.097007 0.050 Uiso 0.579(9) 1 calc R U P A 1
H20B H -0.184613 -0.222713 0.088545 0.050 Uiso 0.579(9) 1 calc R U P A 1
C21A C -0.1347(8) -0.2132(5) 0.1896(5) 0.049(2) Uiso 0.579(9) 1 d . . P A 1
H21A H -0.114671 -0.270303 0.203826 0.074 Uiso 0.579(9) 1 calc R U P A 1
H21B H -0.226370 -0.188905 0.204133 0.074 Uiso 0.579(9) 1 calc R U P A 1
H21C H -0.076649 -0.185508 0.211665 0.074 Uiso 0.579(9) 1 calc R U P A 1
C22A C 0.0576(8) -0.2205(4) 0.0064(4) 0.0336(17) Uiso 0.579(9) 1 d . . P A 1
H22A H 0.066272 -0.164494 0.011896 0.040 Uiso 0.579(9) 1 calc R U P A 1
H22B H 0.144300 -0.251973 -0.011579 0.040 Uiso 0.579(9) 1 calc R U P A 1
C23A C -0.0394(8) -0.2198(5) -0.0472(5) 0.0443(19) Uiso 0.579(9) 1 d . . P A 1
H23A H -0.050941 -0.274596 -0.052450 0.066 Uiso 0.579(9) 1 calc R U P A 1
H23B H -0.006620 -0.199503 -0.092047 0.066 Uiso 0.579(9) 1 calc R U P A 1
H23C H -0.123917 -0.184732 -0.032189 0.066 Uiso 0.579(9) 1 calc R U P A 1
C24A C 0.1599(11) -0.4837(5) 0.1281(5) 0.048(2) Uiso 0.579(9) 1 d . . P A 1
H24A H 0.107976 -0.515092 0.104546 0.058 Uiso 0.579(9) 1 calc R U P A 1
H24B H 0.252113 -0.514884 0.125823 0.058 Uiso 0.579(9) 1 calc R U P A 1
C25A C 0.1095(13) -0.4768(8) 0.2043(6) 0.077(3) Uiso 0.579(9) 1 d . . P A 1
H25A H 0.162660 -0.448221 0.229109 0.115 Uiso 0.579(9) 1 calc R U P A 1
H25B H 0.115508 -0.530809 0.225399 0.115 Uiso 0.579(9) 1 calc R U P A 1
H25C H 0.017632 -0.446954 0.207643 0.115 Uiso 0.579(9) 1 calc R U P A 1
C26A C 0.2275(11) -0.4218(7) 0.0164(6) 0.043(3) Uiso 0.579(9) 1 d . . P A 1
H26A H 0.321869 -0.444364 0.022372 0.052 Uiso 0.579(9) 1 calc R U P A 1
H26B H 0.219572 -0.371586 -0.012353 0.052 Uiso 0.579(9) 1 calc R U P A 1
C27A C 0.1705(11) -0.4821(7) -0.0204(6) 0.079(3) Uiso 0.579(9) 1 d . . P A 1
H27A H 0.178321 -0.531750 0.008280 0.118 Uiso 0.579(9) 1 calc R U P A 1
H27B H 0.218793 -0.494273 -0.065764 0.118 Uiso 0.579(9) 1 calc R U P A 1
H27C H 0.077628 -0.459094 -0.027251 0.118 Uiso 0.579(9) 1 calc R U P A 1
C28A C 0.5179(9) -0.3993(5) 0.2778(4) 0.0385(19) Uiso 0.515(7) 1 d . . P B 1
H28A H 0.440320 -0.383620 0.311243 0.046 Uiso 0.515(7) 1 calc R U P B 1
H28B H 0.509532 -0.448463 0.254721 0.046 Uiso 0.515(7) 1 calc R U P B 1
C29A C 0.6405(10) -0.4195(6) 0.3184(5) 0.055(2) Uiso 0.515(7) 1 d . . P B 1
H29A H 0.718334 -0.434150 0.285876 0.083 Uiso 0.515(7) 1 calc R U P B 1
H29B H 0.635889 -0.464904 0.350919 0.083 Uiso 0.515(7) 1 calc R U P B 1
H29C H 0.646223 -0.372612 0.344638 0.083 Uiso 0.515(7) 1 calc R U P B 1
C30A C 0.6292(10) -0.3473(6) 0.1766(6) 0.055(2) Uiso 0.515(7) 1 d . . P B 1
H30A H 0.705116 -0.348250 0.204554 0.066 Uiso 0.515(7) 1 calc R U P B 1
H30B H 0.625686 -0.302715 0.141490 0.066 Uiso 0.515(7) 1 calc R U P B 1
C31A C 0.6530(13) -0.4229(8) 0.1400(7) 0.081(4) Uiso 0.515(7) 1 d . . P B 1
H31A H 0.640040 -0.466297 0.173031 0.121 Uiso 0.515(7) 1 calc R U P B 1
H31B H 0.743360 -0.435409 0.118968 0.121 Uiso 0.515(7) 1 calc R U P B 1
H31C H 0.591566 -0.417775 0.103234 0.121 Uiso 0.515(7) 1 calc R U P B 1
C32A C 0.3108(12) -0.1534(7) 0.2951(6) 0.049(3) Uiso 0.515(7) 1 d . . P B 1
H32A H 0.263609 -0.098548 0.281247 0.059 Uiso 0.515(7) 1 calc R U P B 1
H32B H 0.372661 -0.147139 0.329702 0.059 Uiso 0.515(7) 1 calc R U P B 1
C33A C 0.2034(13) -0.1979(8) 0.3350(7) 0.066(3) Uiso 0.515(7) 1 d . . P B 1
H33A H 0.142251 -0.206956 0.301713 0.099 Uiso 0.515(7) 1 calc R U P B 1
H33B H 0.154570 -0.163971 0.372431 0.099 Uiso 0.515(7) 1 calc R U P B 1
H33C H 0.248404 -0.249758 0.354934 0.099 Uiso 0.515(7) 1 calc R U P B 1
C34A C 0.4407(9) -0.1297(6) 0.1839(6) 0.049(2) Uiso 0.515(7) 1 d . . P B 1
H34A H 0.363447 -0.094133 0.163722 0.059 Uiso 0.515(7) 1 calc R U P B 1
H34B H 0.496280 -0.158510 0.144811 0.059 Uiso 0.515(7) 1 calc R U P B 1
C35A C 0.5169(9) -0.0777(6) 0.2148(5) 0.056(2) Uiso 0.515(7) 1 d . . P B 1
H35A H 0.468199 -0.053295 0.256973 0.084 Uiso 0.515(7) 1 calc R U P B 1
H35B H 0.530218 -0.035137 0.180845 0.084 Uiso 0.515(7) 1 calc R U P B 1
H35C H 0.602312 -0.110344 0.226785 0.084 Uiso 0.515(7) 1 calc R U P B 1
C14B C 0.0103(10) -0.2603(7) 0.0982(7) 0.035(3) Uiso 0.421(9) 1 d D . P A 2
C15B C 0.0105(16) -0.3493(10) 0.0901(9) 0.043(5) Uiso 0.421(9) 1 d . . P A 2
H15C H -0.051821 -0.365658 0.126242 0.052 Uiso 0.421(9) 1 calc R U P A 2
H15D H -0.020128 -0.356519 0.043841 0.052 Uiso 0.421(9) 1 calc R U P A 2
C16B C 0.1287(15) -0.3964(9) 0.0958(8) 0.048(5) Uiso 0.421(9) 1 d D . P A 2
C17B C 0.4903(9) -0.3386(6) 0.2413(5) 0.040(2) Uiso 0.485(7) 1 d D . P B 2
C18B C 0.4907(8) -0.2536(5) 0.2719(5) 0.0244(18) Uiso 0.485(7) 1 d . . P B 2
H18C H 0.482966 -0.257298 0.323520 0.029 Uiso 0.485(7) 1 calc R U P B 2
H18D H 0.574795 -0.238537 0.257081 0.029 Uiso 0.485(7) 1 calc R U P B 2
C19B C 0.3737(10) -0.1872(5) 0.2456(6) 0.026(3) Uiso 0.485(7) 1 d D . P B 2
C20B C -0.1130(10) -0.2240(6) 0.1432(7) 0.041(2) Uiso 0.421(9) 1 d . . P A 2
H20C H -0.131990 -0.164721 0.136435 0.049 Uiso 0.421(9) 1 calc R U P A 2
H20D H -0.187725 -0.243137 0.126924 0.049 Uiso 0.421(9) 1 calc R U P A 2
C21B C -0.1040(12) -0.2444(8) 0.2205(6) 0.054(3) Uiso 0.421(9) 1 d . . P A 2
H21D H -0.073395 -0.302711 0.227326 0.081 Uiso 0.421(9) 1 calc R U P A 2
H21E H -0.190823 -0.226677 0.244912 0.081 Uiso 0.421(9) 1 calc R U P A 2
H21F H -0.041928 -0.216898 0.239174 0.081 Uiso 0.421(9) 1 calc R U P A 2
C22B C 0.0217(11) -0.2154(6) 0.0270(6) 0.034(2) Uiso 0.421(9) 1 d . . P A 2
H22C H 0.017245 -0.157988 0.035475 0.041 Uiso 0.421(9) 1 calc R U P A 2
H22D H 0.108960 -0.237942 0.003367 0.041 Uiso 0.421(9) 1 calc R U P A 2
C23B C -0.0844(13) -0.2205(7) -0.0222(7) 0.051(3) Uiso 0.421(9) 1 d . . P A 2
H23D H -0.067951 -0.275107 -0.040049 0.076 Uiso 0.421(9) 1 calc R U P A 2
H23E H -0.082224 -0.181886 -0.061344 0.076 Uiso 0.421(9) 1 calc R U P A 2
H23F H -0.170964 -0.207812 0.003341 0.076 Uiso 0.421(9) 1 calc R U P A 2
C24B C 0.1116(13) -0.4710(7) 0.1393(6) 0.043(3) Uiso 0.421(9) 1 d . . P A 2
H24C H 0.056407 -0.499463 0.114862 0.051 Uiso 0.421(9) 1 calc R U P A 2
H24D H 0.198715 -0.507897 0.143042 0.051 Uiso 0.421(9) 1 calc R U P A 2
C25B C 0.0505(14) -0.4517(8) 0.2103(6) 0.054(3) Uiso 0.421(9) 1 d . . P A 2
H25D H 0.110562 -0.430666 0.237051 0.081 Uiso 0.421(9) 1 calc R U P A 2
H25E H 0.032101 -0.500628 0.233687 0.081 Uiso 0.421(9) 1 calc R U P A 2
H25F H -0.031819 -0.411149 0.207049 0.081 Uiso 0.421(9) 1 calc R U P A 2
C26B C 0.207(2) -0.4299(14) 0.0269(12) 0.078(8) Uiso 0.421(9) 1 d . . P A 2
H26C H 0.190502 -0.384195 -0.007283 0.094 Uiso 0.421(9) 1 calc R U P A 2
H26D H 0.159414 -0.469437 0.011243 0.094 Uiso 0.421(9) 1 calc R U P A 2
C27B C 0.3659(19) -0.4733(12) 0.0128(11) 0.109(6) Uiso 0.421(9) 1 d . . P A 2
H27D H 0.417485 -0.448942 0.042437 0.164 Uiso 0.421(9) 1 calc R U P A 2
H27E H 0.393867 -0.465200 -0.036380 0.164 Uiso 0.421(9) 1 calc R U P A 2
H27F H 0.379724 -0.531076 0.023946 0.164 Uiso 0.421(9) 1 calc R U P A 2
C28B C 0.4627(11) -0.4002(6) 0.3008(6) 0.052(2) Uiso 0.485(7) 1 d . . P B 2
H28C H 0.381309 -0.375464 0.328851 0.063 Uiso 0.485(7) 1 calc R U P B 2
H28D H 0.447164 -0.448560 0.279190 0.063 Uiso 0.485(7) 1 calc R U P B 2
C29B C 0.5715(14) -0.4259(8) 0.3485(7) 0.079(4) Uiso 0.485(7) 1 d . . P B 2
H29D H 0.649525 -0.456722 0.322432 0.119 Uiso 0.485(7) 1 calc R U P B 2
H29E H 0.544083 -0.459691 0.386854 0.119 Uiso 0.485(7) 1 calc R U P B 2
H29F H 0.592187 -0.378255 0.367535 0.119 Uiso 0.485(7) 1 calc R U P B 2
C30B C 0.6065(17) -0.3846(11) 0.1990(9) 0.098(5) Uiso 0.485(7) 1 d . . P B 2
H30C H 0.684672 -0.390537 0.226273 0.118 Uiso 0.485(7) 1 calc R U P B 2
H30D H 0.592727 -0.439269 0.192588 0.118 Uiso 0.485(7) 1 calc R U P B 2
C31B C 0.6353(17) -0.3503(10) 0.1310(9) 0.101(5) Uiso 0.485(7) 1 d . . P B 2
H31D H 0.555631 -0.337463 0.105410 0.151 Uiso 0.485(7) 1 calc R U P B 2
H31E H 0.703647 -0.389120 0.105011 0.151 Uiso 0.485(7) 1 calc R U P B 2
H31F H 0.666323 -0.300964 0.136655 0.151 Uiso 0.485(7) 1 calc R U P B 2
C32B C 0.2829(10) -0.1563(6) 0.3092(5) 0.031(2) Uiso 0.485(7) 1 d . . P B 2
H32C H 0.330770 -0.131384 0.341316 0.038 Uiso 0.485(7) 1 calc R U P B 2
H32D H 0.206884 -0.114733 0.294368 0.038 Uiso 0.485(7) 1 calc R U P B 2
C33B C 0.2355(12) -0.2253(8) 0.3463(7) 0.055(3) Uiso 0.485(7) 1 d . . P B 2
H33D H 0.177648 -0.244741 0.316739 0.083 Uiso 0.485(7) 1 calc R U P B 2
H33E H 0.186894 -0.206937 0.390398 0.083 Uiso 0.485(7) 1 calc R U P B 2
H33F H 0.311021 -0.269083 0.355754 0.083 Uiso 0.485(7) 1 calc R U P B 2
C34B C 0.4197(7) -0.1105(4) 0.2119(4) 0.0253(17) Uiso 0.485(7) 1 d . . P B 2
H34C H 0.340666 -0.067426 0.204572 0.030 Uiso 0.485(7) 1 calc R U P B 2
H34D H 0.471022 -0.090940 0.245812 0.030 Uiso 0.485(7) 1 calc R U P B 2
C35B C 0.5032(8) -0.1239(5) 0.1422(4) 0.036(2) Uiso 0.485(7) 1 d . . P B 2
H35D H 0.585264 -0.163483 0.149333 0.055 Uiso 0.485(7) 1 calc R U P B 2
H35E H 0.523299 -0.072889 0.124747 0.055 Uiso 0.485(7) 1 calc R U P B 2
H35F H 0.454263 -0.143981 0.108148 0.055 Uiso 0.485(7) 1 calc R U P B 2
C36 C 0.1088(3) 0.1717(2) 0.36346(17) 0.0285(7) Uani 1 1 d . . . . .
C37 C 0.0184(4) 0.2471(2) 0.36571(18) 0.0359(8) Uani 1 1 d . . . . .
C38 C 0.0026(5) 0.2927(3) 0.4254(2) 0.0494(11) Uani 1 1 d D . . . .
C39 C 0.0744(5) 0.2660(3) 0.4827(2) 0.0486(11) Uani 1 1 d . . . . .
H39 H 0.064016 0.298409 0.522628 0.058 Uiso 1 1 calc R U . . .
C40 C 0.1607(4) 0.1921(2) 0.48141(18) 0.0357(8) Uani 1 1 d . . . . .
C41 C 0.1783(3) 0.1440(2) 0.42272(17) 0.0290(7) Uani 1 1 d . . . . .
C42 C -0.0757(4) 0.2890(2) 0.3114(2) 0.0395(9) Uani 1 1 d . . . . .
C43A C -0.1499(7) 0.3657(4) 0.3476(3) 0.0315(16) Uiso 0.636(7) 1 d . . P C 1
H43A H -0.240860 0.361162 0.361957 0.038 Uiso 0.636(7) 1 calc R U P C 1
H43B H -0.154116 0.412490 0.314835 0.038 Uiso 0.636(7) 1 calc R U P C 1
C44A C -0.0794(6) 0.3784(4) 0.4124(3) 0.0354(15) Uiso 0.636(7) 1 d D . P C 1
C43B C -0.1860(11) 0.3538(6) 0.3602(5) 0.025(2) Uiso 0.364(7) 1 d . . P C 2
H43C H -0.205509 0.407370 0.336409 0.030 Uiso 0.364(7) 1 calc R U P C 2
H43D H -0.268764 0.334757 0.367862 0.030 Uiso 0.364(7) 1 calc R U P C 2
C44B C -0.1278(9) 0.3597(6) 0.4317(5) 0.026(2) Uiso 0.364(7) 1 d D . P C 2
C45 C 0.2374(4) 0.1504(2) 0.54170(18) 0.0357(8) Uani 1 1 d . . . . .
C46 C 0.3275(4) 0.0771(2) 0.50628(17) 0.0321(8) Uani 1 1 d . . . . .
H46 H 0.335551 0.029224 0.538064 0.039 Uiso 1 1 calc R U . . .
H46A H 0.416198 0.087462 0.495185 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2679(3) 0.0616(2) 0.43847(17) 0.0282(7) Uani 1 1 d . . . . .
C48 C -0.1619(4) 0.2341(2) 0.2873(2) 0.0388(9) Uani 1 1 d . . . . .
H48 H -0.234277 0.268051 0.262060 0.047 Uiso 1 1 calc R U . . .
H48A H -0.107787 0.195852 0.253517 0.047 Uiso 1 1 calc R U . . .
C49 C -0.2210(4) 0.1863(3) 0.3437(2) 0.0475(10) Uani 1 1 d . . . . .
H49 H -0.150635 0.148541 0.366433 0.071 Uiso 1 1 calc R U . . .
H49A H -0.277372 0.156266 0.323022 0.071 Uiso 1 1 calc R U . . .
H49B H -0.273443 0.223031 0.378260 0.071 Uiso 1 1 calc R U . . .
C50 C -0.0020(5) 0.3197(2) 0.2470(2) 0.0444(10) Uani 1 1 d . . . . .
H50 H 0.051167 0.355688 0.262919 0.053 Uiso 1 1 calc R U . . .
H50A H 0.059485 0.272952 0.225230 0.053 Uiso 1 1 calc R U . . .
C51 C -0.0891(6) 0.3651(3) 0.1910(3) 0.0579(13) Uani 1 1 d . . . . .
H51 H -0.133151 0.328021 0.169954 0.087 Uiso 1 1 calc R U . . .
H51A H -0.034734 0.387179 0.154912 0.087 Uiso 1 1 calc R U . . .
H51B H -0.155188 0.409124 0.212484 0.087 Uiso 1 1 calc R U . . .
C52A C -0.1771(7) 0.4017(4) 0.4760(4) 0.0463(18) Uiso 0.636(7) 1 d . . P C 1
H52A H -0.128219 0.411852 0.515470 0.056 Uiso 0.636(7) 1 calc R U P C 1
H52B H -0.239936 0.452534 0.464707 0.056 Uiso 0.636(7) 1 calc R U P C 1
C53A C -0.2538(9) 0.3381(5) 0.4990(4) 0.046(2) Uiso 0.636(7) 1 d . . P C 1
H53A H -0.320019 0.337928 0.465720 0.069 Uiso 0.636(7) 1 calc R U P C 1
H53B H -0.297282 0.350367 0.545466 0.069 Uiso 0.636(7) 1 calc R U P C 1
H53C H -0.193483 0.285063 0.500476 0.069 Uiso 0.636(7) 1 calc R U P C 1
C54A C -0.0032(10) 0.4428(6) 0.4010(5) 0.054(3) Uiso 0.636(7) 1 d . . P C 1
H54A H 0.046647 0.441856 0.442811 0.064 Uiso 0.636(7) 1 calc R U P C 1
H54B H 0.062319 0.426276 0.361393 0.064 Uiso 0.636(7) 1 calc R U P C 1
C55A C -0.0694(8) 0.5281(5) 0.3870(4) 0.060(2) Uiso 0.636(7) 1 d . . P C 1
H55A H -0.121027 0.531495 0.346160 0.089 Uiso 0.636(7) 1 calc R U P C 1
H55B H -0.003152 0.560400 0.377950 0.089 Uiso 0.636(7) 1 calc R U P C 1
H55C H -0.127758 0.548741 0.427669 0.089 Uiso 0.636(7) 1 calc R U P C 1
C52B C -0.2253(15) 0.3555(10) 0.4952(8) 0.050(4) Uiso 0.364(7) 1 d . . P C 2
H52C H -0.243025 0.300774 0.497957 0.060 Uiso 0.364(7) 1 calc R U P C 2
H52D H -0.181116 0.361766 0.537663 0.060 Uiso 0.364(7) 1 calc R U P C 2
C53B C -0.3545(13) 0.4148(8) 0.4979(7) 0.057(4) Uiso 0.364(7) 1 d . . P C 2
H53D H -0.340155 0.469267 0.501109 0.086 Uiso 0.364(7) 1 calc R U P C 2
H53E H -0.409337 0.402537 0.538771 0.086 Uiso 0.364(7) 1 calc R U P C 2
H53F H -0.398810 0.411340 0.455412 0.086 Uiso 0.364(7) 1 calc R U P C 2
C54B C -0.0840(12) 0.4361(7) 0.4435(7) 0.048(3) Uiso 0.364(7) 1 d . . P C 2
H54C H -0.057281 0.435086 0.491877 0.057 Uiso 0.364(7) 1 calc R U P C 2
H54D H -0.158788 0.482725 0.438225 0.057 Uiso 0.364(7) 1 calc R U P C 2
C55B C 0.0305(15) 0.4470(8) 0.3927(7) 0.037(4) Uiso 0.364(7) 1 d . . P C 2
H55D H 0.108382 0.404779 0.401789 0.056 Uiso 0.364(7) 1 calc R U P C 2
H55E H 0.049398 0.499919 0.398923 0.056 Uiso 0.364(7) 1 calc R U P C 2
H55F H 0.007348 0.443433 0.344709 0.056 Uiso 0.364(7) 1 calc R U P C 2
C56 C 0.1391(4) 0.1264(3) 0.5983(2) 0.0480(10) Uani 1 1 d . . . . .
H56 H 0.082207 0.176354 0.617480 0.058 Uiso 1 1 calc R U . . .
H56A H 0.082100 0.097672 0.575613 0.058 Uiso 1 1 calc R U . . .
C57 C 0.1981(6) 0.0740(3) 0.6588(2) 0.0659(14) Uani 1 1 d . . . . .
H57 H 0.251415 0.022988 0.641119 0.099 Uiso 1 1 calc R U . . .
H57A H 0.127388 0.063126 0.691711 0.099 Uiso 1 1 calc R U . . .
H57B H 0.253495 0.101917 0.682653 0.099 Uiso 1 1 calc R U . . .
C58 C 0.3153(5) 0.2045(3) 0.5736(2) 0.0488(11) Uani 1 1 d . . . . .
H58 H 0.252276 0.247173 0.599786 0.059 Uiso 1 1 calc R U . . .
H58A H 0.372594 0.171700 0.607713 0.059 Uiso 1 1 calc R U . . .
C59 C 0.3996(5) 0.2444(3) 0.5224(3) 0.0609(13) Uani 1 1 d . . . . .
H59 H 0.464562 0.202919 0.497079 0.091 Uiso 1 1 calc R U . . .
H59A H 0.444986 0.277323 0.547736 0.091 Uiso 1 1 calc R U . . .
H59B H 0.343962 0.278633 0.489187 0.091 Uiso 1 1 calc R U . . .
C60 C 0.1788(4) 0.0007(2) 0.45013(18) 0.0341(8) Uani 1 1 d . . . . .
H60 H 0.100387 0.025734 0.480224 0.041 Uiso 1 1 calc R U . . .
H60A H 0.148081 -0.008688 0.404468 0.041 Uiso 1 1 calc R U . . .
C61 C 0.2403(5) -0.0809(2) 0.4830(2) 0.0453(10) Uani 1 1 d . . . . .
H61 H 0.319753 -0.105983 0.454728 0.068 Uiso 1 1 calc R U . . .
H61A H 0.177339 -0.115748 0.485126 0.068 Uiso 1 1 calc R U . . .
H61B H 0.263248 -0.073331 0.530337 0.068 Uiso 1 1 calc R U . . .
C62 C 0.3777(3) 0.0319(2) 0.38160(18) 0.0320(8) Uani 1 1 d . . . . .
H62 H 0.436534 -0.017436 0.399569 0.038 Uiso 1 1 calc R U . . .
H62A H 0.337387 0.016768 0.340782 0.038 Uiso 1 1 calc R U . . .
C63 C 0.4605(4) 0.0915(3) 0.3570(2) 0.0390(9) Uani 1 1 d . . . . .
H63 H 0.402927 0.143540 0.345729 0.059 Uiso 1 1 calc R U . . .
H63A H 0.516170 0.071282 0.315342 0.059 Uiso 1 1 calc R U . . .
H63B H 0.516055 0.098134 0.394064 0.059 Uiso 1 1 calc R U . . .
P3 P -0.23114(11) 0.08243(7) 0.14242(5) 0.0439(3) Uani 1 1 d . . . . .
F1 F -0.1357(2) 0.06047(14) 0.20591(12) 0.0476(6) Uani 1 1 d . . . . .
F2 F -0.3230(3) 0.1043(2) 0.07897(14) 0.0732(10) Uani 1 1 d . . . . .
F3 F -0.2511(4) -0.0067(2) 0.14668(19) 0.0843(10) Uani 1 1 d . . . . .
F4 F -0.2055(4) 0.17047(17) 0.13770(15) 0.0781(10) Uani 1 1 d . . . . .
F5 F -0.3508(3) 0.1111(2) 0.19644(15) 0.0798(10) Uani 1 1 d . . . . .
F6 F -0.1065(3) 0.05314(19) 0.08874(13) 0.0635(8) Uani 1 1 d . . . . .
C64A C 0.5960(12) 0.5991(7) 0.6403(6) 0.159(4) Uiso 1 1 d D . . D -1
H64A H 0.640532 0.543057 0.649873 0.238 Uiso 1 1 calc R U . D -1
H64B H 0.638665 0.619593 0.598352 0.238 Uiso 1 1 calc R U . D -1
H64C H 0.503641 0.601739 0.632800 0.238 Uiso 1 1 calc R U . D -1
C65A C 0.6038(10) 0.6479(6) 0.6995(5) 0.128(3) Uiso 1 1 d D . . D -1
H65A H 0.567455 0.704984 0.686471 0.153 Uiso 1 1 calc R U . D -1
H65B H 0.697779 0.642671 0.707090 0.153 Uiso 1 1 calc R U . D -1
C66A C 0.5323(10) 0.6284(6) 0.7703(5) 0.134(3) Uiso 1 1 d D . . D -1
H66A H 0.438547 0.633018 0.762443 0.160 Uiso 1 1 calc R U . D -1
H66B H 0.569320 0.571487 0.783435 0.160 Uiso 1 1 calc R U . D -1
C67A C 0.5380(10) 0.6749(6) 0.8267(5) 0.128(3) Uiso 1 1 d D . . D -1
H67A H 0.504162 0.732206 0.813358 0.154 Uiso 1 1 calc R U . D -1
H67B H 0.631224 0.668384 0.836478 0.154 Uiso 1 1 calc R U . D -1
C68A C 0.4646(10) 0.6565(6) 0.8910(5) 0.124(3) Uiso 1 1 d D . . D -1
H68A H 0.490235 0.597704 0.900523 0.149 Uiso 1 1 calc R U . D -1
H68B H 0.370032 0.669540 0.882437 0.149 Uiso 1 1 calc R U . D -1
C69A C 0.4811(12) 0.6993(7) 0.9574(6) 0.162(4) Uiso 1 1 d D . . D -1
H69A H 0.574870 0.692652 0.963933 0.242 Uiso 1 1 calc R U . D -1
H69B H 0.438841 0.675781 0.997868 0.242 Uiso 1 1 calc R U . D -1
H69C H 0.440212 0.756778 0.952732 0.242 Uiso 1 1 calc R U . D -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.094(3) . ?
Cu1 P2 2.2632(9) . ?
Cu1 P1 2.2988(10) . ?
Cu1 F1 2.364(2) . ?
P1 C8 1.849(4) . ?
P1 C1 1.859(4) . ?
P1 H1 1.28(5) . ?
P2 C2 1.669(4) . ?
P2 C36 1.824(3) . ?
N1 C3 1.331(4) . ?
N1 C7 1.349(4) . ?
C1 C3 1.502(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.463(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.411(5) . ?
C8 C13 1.413(5) . ?
C9 C10 1.405(5) . ?
C9 C14B 1.517(10) . ?
C9 C14A 1.585(8) . ?
C10 C11 1.382(6) . ?
C10 C16A 1.511(8) . ?
C10 C16B 1.514(12) . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(5) . ?
C12 C17B 1.535(9) . ?
C12 C17A 1.535(9) . ?
C13 C19A 1.490(9) . ?
C13 C19B 1.577(9) . ?
C14A C22A 1.555(12) . ?
C14A C15A 1.567(14) . ?
C14A C20A 1.578(11) . ?
C15A C16A 1.642(15) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C26A 1.507(15) . ?
C16A C24A 1.544(12) . ?
C17A C30A 1.396(15) . ?
C17A C18A 1.455(14) . ?
C17A C28A 1.569(13) . ?
C18A C19A 1.539(15) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C34A 1.488(14) . ?
C19A C32A 1.528(15) . ?
C20A C21A 1.530(11) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.501(10) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A C25A 1.518(14) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A C27A 1.524(16) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C29A 1.521(12) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A C31A 1.460(17) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A C33A 1.621(16) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A C35A 1.489(13) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C14B C20B 1.519(16) . ?
C14B C15B 1.53(2) . ?
C14B C22B 1.549(16) . ?
C15B C16B 1.32(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C24B 1.527(19) . ?
C16B C26B 1.56(3) . ?
C17B C30B 1.492(19) . ?
C17B C28B 1.575(15) . ?
C17B C18B 1.589(12) . ?
C18B C19B 1.568(12) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C32B 1.526(14) . ?
C19B C34B 1.588(11) . ?
C20B C21B 1.516(17) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.534(15) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B C25B 1.479(17) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B C27B 1.67(3) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C29B 1.495(16) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B C31B 1.45(2) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B C33B 1.508(15) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B C35B 1.538(11) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 C41 1.407(5) . ?
C36 C37 1.414(5) . ?
C37 C38 1.393(5) . ?
C37 C42 1.533(5) . ?
C38 C39 1.385(5) . ?
C38 C44A 1.539(7) . ?
C38 C44B 1.570(9) . ?
C39 C40 1.375(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(5) . ?
C40 C45 1.520(5) . ?
C41 C47 1.535(5) . ?
C42 C43A 1.528(7) . ?
C42 C50 1.541(6) . ?
C42 C48 1.548(6) . ?
C42 C43B 1.668(11) . ?
C43A C44A 1.544(9) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C54A 1.495(13) . ?
C44A C52A 1.537(9) . ?
C43B C44B 1.562(13) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C54B 1.508(16) . ?
C44B C52B 1.539(19) . ?
C45 C46 1.535(5) . ?
C45 C58 1.538(6) . ?
C45 C56 1.545(6) . ?
C46 C47 1.547(5) . ?
C46 H46 0.9900 . ?
C46 H46A 0.9900 . ?
C47 C62 1.537(5) . ?
C47 C60 1.544(5) . ?
C48 C49 1.505(6) . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
C49 H49 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 C51 1.533(5) . ?
C50 H50 0.9900 . ?
C50 H50A 0.9900 . ?
C51 H51 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52A C53A 1.520(11) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A C55A 1.487(12) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C52B C53B 1.49(2) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B C55B 1.526(18) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56 C57 1.518(6) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
C57 H57 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 C59 1.512(7) . ?
C58 H58 0.9900 . ?
C58 H58A 0.9900 . ?
C59 H59 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 C61 1.527(5) . ?
C60 H60 0.9900 . ?
C60 H60A 0.9900 . ?
C61 H61 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 C63 1.516(5) . ?
C62 H62 0.9900 . ?
C62 H62A 0.9900 . ?
C63 H63 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
P3 F5 1.566(3) . ?
P3 F3 1.579(3) . ?
P3 F4 1.581(3) . ?
P3 F2 1.592(3) . ?
P3 F6 1.600(3) . ?
P3 F1 1.616(2) . ?
C64A C65A 1.458(11) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A C66A 1.562(11) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A C67A 1.384(10) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C67A C68A 1.465(10) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C68A C69A 1.538(11) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 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
N1 Cu1 P2 83.85(8) . . ?
N1 Cu1 P1 85.38(8) . . ?
P2 Cu1 P1 162.72(4) . . ?
N1 Cu1 F1 110.94(10) . . ?
P2 Cu1 F1 101.33(6) . . ?
P1 Cu1 F1 95.12(6) . . ?
C8 P1 C1 106.92(17) . . ?
C8 P1 Cu1 138.05(13) . . ?
C1 P1 Cu1 97.03(12) . . ?
C8 P1 H1 101(2) . . ?
C1 P1 H1 98(2) . . ?
Cu1 P1 H1 109(2) . . ?
C2 P2 C36 106.50(16) . . ?
C2 P2 Cu1 100.52(12) . . ?
C36 P2 Cu1 152.90(12) . . ?
C3 N1 C7 120.3(3) . . ?
C3 N1 Cu1 120.2(2) . . ?
C7 N1 Cu1 118.7(2) . . ?
C3 C1 P1 114.3(2) . . ?
C3 C1 H1A 108.7 . . ?
P1 C1 H1A 108.7 . . ?
C3 C1 H1B 108.7 . . ?
P1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C7 C2 P2 120.6(3) . . ?
C7 C2 H2 119.7 . . ?
P2 C2 H2 119.7 . . ?
N1 C3 C4 120.9(3) . . ?
N1 C3 C1 117.9(3) . . ?
C4 C3 C1 121.2(3) . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 118.8(4) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N1 C7 C6 121.2(3) . . ?
N1 C7 C2 116.0(3) . . ?
C6 C7 C2 122.8(3) . . ?
C9 C8 C13 118.8(3) . . ?
C9 C8 P1 120.6(3) . . ?
C13 C8 P1 120.6(3) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 C14B 108.7(5) . . ?
C8 C9 C14B 131.8(5) . . ?
C10 C9 C14A 108.8(4) . . ?
C8 C9 C14A 131.3(4) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 C16A 122.7(5) . . ?
C9 C10 C16A 116.2(5) . . ?
C11 C10 C16B 130.2(7) . . ?
C9 C10 C16B 108.5(7) . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 C17B 123.6(5) . . ?
C13 C12 C17B 114.6(5) . . ?
C11 C12 C17A 126.0(5) . . ?
C13 C12 C17A 112.7(5) . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 C19A 107.9(5) . . ?
C8 C13 C19A 131.7(5) . . ?
C12 C13 C19B 111.1(5) . . ?
C8 C13 C19B 127.8(5) . . ?
C22A C14A C15A 111.2(7) . . ?
C22A C14A C20A 109.3(7) . . ?
C15A C14A C20A 107.6(7) . . ?
C22A C14A C9 110.7(6) . . ?
C15A C14A C9 101.4(6) . . ?
C20A C14A C9 116.4(6) . . ?
C14A C15A C16A 107.5(8) . . ?
C14A C15A H15A 110.2 . . ?
C16A C15A H15A 110.2 . . ?
C14A C15A H15B 110.2 . . ?
C16A C15A H15B 110.2 . . ?
H15A C15A H15B 108.5 . . ?
C26A C16A C10 112.4(7) . . ?
C26A C16A C24A 108.4(8) . . ?
C10 C16A C24A 110.6(6) . . ?
C26A C16A C15A 108.5(8) . . ?
C10 C16A C15A 99.0(7) . . ?
C24A C16A C15A 117.8(8) . . ?
C30A C17A C18A 104.7(9) . . ?
C30A C17A C12 121.2(8) . . ?
C18A C17A C12 103.3(7) . . ?
C30A C17A C28A 109.7(8) . . ?
C18A C17A C28A 112.3(8) . . ?
C12 C17A C28A 105.6(7) . . ?
C17A C18A C19A 109.2(8) . . ?
C17A C18A H18A 109.8 . . ?
C19A C18A H18A 109.8 . . ?
C17A C18A H18B 109.8 . . ?
C19A C18A H18B 109.8 . . ?
H18A C18A H18B 108.3 . . ?
C34A C19A C13 111.6(8) . . ?
C34A C19A C32A 112.6(9) . . ?
C13 C19A C32A 108.4(8) . . ?
C34A C19A C18A 106.7(9) . . ?
C13 C19A C18A 106.0(7) . . ?
C32A C19A C18A 111.3(9) . . ?
C21A C20A C14A 113.7(7) . . ?
C21A C20A H20A 108.8 . . ?
C14A C20A H20A 108.8 . . ?
C21A C20A H20B 108.8 . . ?
C14A C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C14A 115.6(6) . . ?
C23A C22A H22A 108.4 . . ?
C14A C22A H22A 108.4 . . ?
C23A C22A H22B 108.4 . . ?
C14A C22A H22B 108.4 . . ?
H22A C22A H22B 107.4 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C25A C24A C16A 116.0(8) . . ?
C25A C24A H24A 108.3 . . ?
C16A C24A H24A 108.3 . . ?
C25A C24A H24B 108.3 . . ?
C16A C24A H24B 108.3 . . ?
H24A C24A H24B 107.4 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C16A C26A C27A 110.0(9) . . ?
C16A C26A H26A 109.7 . . ?
C27A C26A H26A 109.7 . . ?
C16A C26A H26B 109.7 . . ?
C27A C26A H26B 109.7 . . ?
H26A C26A H26B 108.2 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C29A C28A C17A 115.1(7) . . ?
C29A C28A H28A 108.5 . . ?
C17A C28A H28A 108.5 . . ?
C29A C28A H28B 108.5 . . ?
C17A C28A H28B 108.5 . . ?
H28A C28A H28B 107.5 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C17A C30A C31A 115.7(10) . . ?
C17A C30A H30A 108.4 . . ?
C31A C30A H30A 108.4 . . ?
C17A C30A H30B 108.4 . . ?
C31A C30A H30B 108.4 . . ?
H30A C30A H30B 107.4 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C19A C32A C33A 120.1(9) . . ?
C19A C32A H32A 107.3 . . ?
C33A C32A H32A 107.3 . . ?
C19A C32A H32B 107.3 . . ?
C33A C32A H32B 107.3 . . ?
H32A C32A H32B 106.9 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C19A C34A C35A 117.8(9) . . ?
C19A C34A H34A 107.9 . . ?
C35A C34A H34A 107.9 . . ?
C19A C34A H34B 107.9 . . ?
C35A C34A H34B 107.9 . . ?
H34A C34A H34B 107.2 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C9 C14B C20B 118.3(9) . . ?
C9 C14B C15B 101.6(9) . . ?
C20B C14B C15B 107.0(10) . . ?
C9 C14B C22B 103.8(8) . . ?
C20B C14B C22B 113.4(9) . . ?
C15B C14B C22B 112.3(11) . . ?
C16B C15B C14B 112.0(12) . . ?
C16B C15B H15C 109.2 . . ?
C14B C15B H15C 109.2 . . ?
C16B C15B H15D 109.2 . . ?
C14B C15B H15D 109.2 . . ?
H15C C15B H15D 107.9 . . ?
C15B C16B C10 107.2(12) . . ?
C15B C16B C24B 107.6(13) . . ?
C10 C16B C24B 114.7(10) . . ?
C15B C16B C26B 116.9(15) . . ?
C10 C16B C26B 105.9(13) . . ?
C24B C16B C26B 104.9(13) . . ?
C30B C17B C12 106.4(9) . . ?
C30B C17B C28B 104.0(10) . . ?
C12 C17B C28B 112.6(7) . . ?
C30B C17B C18B 121.2(10) . . ?
C12 C17B C18B 101.3(6) . . ?
C28B C17B C18B 111.4(8) . . ?
C19B C18B C17B 110.6(6) . . ?
C19B C18B H18C 109.5 . . ?
C17B C18B H18C 109.5 . . ?
C19B C18B H18D 109.5 . . ?
C17B C18B H18D 109.5 . . ?
H18C C18B H18D 108.1 . . ?
C32B C19B C18B 107.6(8) . . ?
C32B C19B C13 114.9(7) . . ?
C18B C19B C13 102.0(6) . . ?
C32B C19B C34B 105.1(7) . . ?
C18B C19B C34B 112.6(7) . . ?
C13 C19B C34B 114.5(7) . . ?
C21B C20B C14B 114.2(9) . . ?
C21B C20B H20C 108.7 . . ?
C14B C20B H20C 108.7 . . ?
C21B C20B H20D 108.7 . . ?
C14B C20B H20D 108.7 . . ?
H20C C20B H20D 107.6 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B C22B C14B 114.5(9) . . ?
C23B C22B H22C 108.6 . . ?
C14B C22B H22C 108.6 . . ?
C23B C22B H22D 108.6 . . ?
C14B C22B H22D 108.6 . . ?
H22C C22B H22D 107.6 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25B C24B C16B 113.0(11) . . ?
C25B C24B H24C 109.0 . . ?
C16B C24B H24C 109.0 . . ?
C25B C24B H24D 109.0 . . ?
C16B C24B H24D 109.0 . . ?
H24C C24B H24D 107.8 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C16B C26B C27B 129.3(17) . . ?
C16B C26B H26C 105.0 . . ?
C27B C26B H26C 105.0 . . ?
C16B C26B H26D 105.0 . . ?
C27B C26B H26D 105.0 . . ?
H26C C26B H26D 105.8 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29B C28B C17B 113.9(9) . . ?
C29B C28B H28C 108.8 . . ?
C17B C28B H28C 108.8 . . ?
C29B C28B H28D 108.8 . . ?
C17B C28B H28D 108.8 . . ?
H28C C28B H28D 107.7 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31B C30B C17B 116.3(15) . . ?
C31B C30B H30C 108.2 . . ?
C17B C30B H30C 108.2 . . ?
C31B C30B H30D 108.2 . . ?
C17B C30B H30D 108.2 . . ?
H30C C30B H30D 107.4 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C33B C32B C19B 109.5(8) . . ?
C33B C32B H32C 109.8 . . ?
C19B C32B H32C 109.8 . . ?
C33B C32B H32D 109.8 . . ?
C19B C32B H32D 109.8 . . ?
H32C C32B H32D 108.2 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C35B C34B C19B 115.6(7) . . ?
C35B C34B H34C 108.4 . . ?
C19B C34B H34C 108.4 . . ?
C35B C34B H34D 108.4 . . ?
C19B C34B H34D 108.4 . . ?
H34C C34B H34D 107.4 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C41 C36 C37 118.7(3) . . ?
C41 C36 P2 120.0(3) . . ?
C37 C36 P2 121.3(3) . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 C42 110.7(3) . . ?
C36 C37 C42 129.6(3) . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 C44A 126.3(4) . . ?
C37 C38 C44A 111.3(4) . . ?
C39 C38 C44B 121.5(5) . . ?
C37 C38 C44B 114.6(5) . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 121.1(3) . . ?
C39 C40 C45 126.3(3) . . ?
C41 C40 C45 112.5(3) . . ?
C40 C41 C36 119.9(3) . . ?
C40 C41 C47 109.9(3) . . ?
C36 C41 C47 129.9(3) . . ?
C43A C42 C37 103.0(3) . . ?
C43A C42 C50 104.3(4) . . ?
C37 C42 C50 112.0(3) . . ?
C43A C42 C48 115.7(4) . . ?
C37 C42 C48 112.4(3) . . ?
C50 C42 C48 109.2(3) . . ?
C37 C42 C43B 101.6(4) . . ?
C50 C42 C43B 120.2(5) . . ?
C48 C42 C43B 101.0(5) . . ?
C42 C43A C44A 109.9(5) . . ?
C42 C43A H43A 109.7 . . ?
C44A C43A H43A 109.7 . . ?
C42 C43A H43B 109.7 . . ?
C44A C43A H43B 109.7 . . ?
H43A C43A H43B 108.2 . . ?
C54A C44A C52A 107.2(6) . . ?
C54A C44A C38 115.6(6) . . ?
C52A C44A C38 108.5(5) . . ?
C54A C44A C43A 113.0(6) . . ?
C52A C44A C43A 111.6(6) . . ?
C38 C44A C43A 100.8(4) . . ?
C44B C43B C42 108.2(7) . . ?
C44B C43B H43C 110.1 . . ?
C42 C43B H43C 110.1 . . ?
C44B C43B H43D 110.1 . . ?
C42 C43B H43D 110.1 . . ?
H43C C43B H43D 108.4 . . ?
C54B C44B C52B 102.4(10) . . ?
C54B C44B C43B 116.6(9) . . ?
C52B C44B C43B 113.6(10) . . ?
C54B C44B C38 104.8(8) . . ?
C52B C44B C38 118.2(9) . . ?
C43B C44B C38 101.7(6) . . ?
C40 C45 C46 101.9(3) . . ?
C40 C45 C58 112.3(3) . . ?
C46 C45 C58 112.3(3) . . ?
C40 C45 C56 108.2(3) . . ?
C46 C45 C56 112.6(3) . . ?
C58 C45 C56 109.3(3) . . ?
C45 C46 C47 108.8(3) . . ?
C45 C46 H46 109.9 . . ?
C47 C46 H46 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C47 C46 H46A 109.9 . . ?
H46 C46 H46A 108.3 . . ?
C41 C47 C62 114.9(3) . . ?
C41 C47 C60 107.0(3) . . ?
C62 C47 C60 110.0(3) . . ?
C41 C47 C46 102.1(3) . . ?
C62 C47 C46 110.2(3) . . ?
C60 C47 C46 112.4(3) . . ?
C49 C48 C42 116.4(3) . . ?
C49 C48 H48 108.2 . . ?
C42 C48 H48 108.2 . . ?
C49 C48 H48A 108.2 . . ?
C42 C48 H48A 108.2 . . ?
H48 C48 H48A 107.3 . . ?
C48 C49 H49 109.5 . . ?
C48 C49 H49A 109.5 . . ?
H49 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C51 C50 C42 115.5(4) . . ?
C51 C50 H50 108.4 . . ?
C42 C50 H50 108.4 . . ?
C51 C50 H50A 108.4 . . ?
C42 C50 H50A 108.4 . . ?
H50 C50 H50A 107.5 . . ?
C50 C51 H51 109.5 . . ?
C50 C51 H51A 109.5 . . ?
H51 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C53A C52A C44A 113.9(6) . . ?
C53A C52A H52A 108.8 . . ?
C44A C52A H52A 108.8 . . ?
C53A C52A H52B 108.8 . . ?
C44A C52A H52B 108.8 . . ?
H52A C52A H52B 107.7 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C55A C54A C44A 121.5(8) . . ?
C55A C54A H54A 107.0 . . ?
C44A C54A H54A 107.0 . . ?
C55A C54A H54B 107.0 . . ?
C44A C54A H54B 107.0 . . ?
H54A C54A H54B 106.7 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53B C52B C44B 118.0(12) . . ?
C53B C52B H52C 107.8 . . ?
C44B C52B H52C 107.8 . . ?
C53B C52B H52D 107.8 . . ?
C44B C52B H52D 107.8 . . ?
H52C C52B H52D 107.1 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C44B C54B C55B 112.4(10) . . ?
C44B C54B H54C 109.1 . . ?
C55B C54B H54C 109.1 . . ?
C44B C54B H54D 109.1 . . ?
C55B C54B H54D 109.1 . . ?
H54C C54B H54D 107.9 . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C57 C56 C45 116.4(4) . . ?
C57 C56 H56 108.2 . . ?
C45 C56 H56 108.2 . . ?
C57 C56 H56A 108.2 . . ?
C45 C56 H56A 108.2 . . ?
H56 C56 H56A 107.4 . . ?
C56 C57 H57 109.5 . . ?
C56 C57 H57A 109.5 . . ?
H57 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C59 C58 C45 115.7(3) . . ?
C59 C58 H58 108.3 . . ?
C45 C58 H58 108.3 . . ?
C59 C58 H58A 108.3 . . ?
C45 C58 H58A 108.3 . . ?
H58 C58 H58A 107.4 . . ?
C58 C59 H59 109.5 . . ?
C58 C59 H59A 109.5 . . ?
H59 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C61 C60 C47 116.4(3) . . ?
C61 C60 H60 108.2 . . ?
C47 C60 H60 108.2 . . ?
C61 C60 H60A 108.2 . . ?
C47 C60 H60A 108.2 . . ?
H60 C60 H60A 107.3 . . ?
C60 C61 H61 109.5 . . ?
C60 C61 H61A 109.5 . . ?
H61 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C63 C62 C47 115.7(3) . . ?
C63 C62 H62 108.4 . . ?
C47 C62 H62 108.4 . . ?
C63 C62 H62A 108.4 . . ?
C47 C62 H62A 108.4 . . ?
H62 C62 H62A 107.4 . . ?
C62 C63 H63 109.5 . . ?
C62 C63 H63A 109.5 . . ?
H63 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
F5 P3 F3 91.9(2) . . ?
F5 P3 F4 89.9(2) . . ?
F3 P3 F4 177.9(2) . . ?
F5 P3 F2 91.34(15) . . ?
F3 P3 F2 91.23(19) . . ?
F4 P3 F2 89.88(18) . . ?
F5 P3 F6 178.58(15) . . ?
F3 P3 F6 88.39(19) . . ?
F4 P3 F6 89.79(19) . . ?
F2 P3 F6 90.05(14) . . ?
F5 P3 F1 89.59(14) . . ?
F3 P3 F1 89.17(16) . . ?
F4 P3 F1 89.69(14) . . ?
F2 P3 F1 178.98(18) . . ?
F6 P3 F1 89.03(14) . . ?
P3 F1 Cu1 139.82(14) . . ?
C65A C64A H64A 109.5 . . ?
C65A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C65A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C64A C65A C66A 117.2(9) . . ?
C64A C65A H65A 108.0 . . ?
C66A C65A H65A 108.0 . . ?
C64A C65A H65B 108.0 . . ?
C66A C65A H65B 108.0 . . ?
H65A C65A H65B 107.2 . . ?
C67A C66A C65A 117.7(9) . . ?
C67A C66A H66A 107.9 . . ?
C65A C66A H66A 107.9 . . ?
C67A C66A H66B 107.9 . . ?
C65A C66A H66B 107.9 . . ?
H66A C66A H66B 107.2 . . ?
C66A C67A C68A 115.5(9) . . ?
C66A C67A H67A 108.4 . . ?
C68A C67A H67A 108.4 . . ?
C66A C67A H67B 108.4 . . ?
C68A C67A H67B 108.4 . . ?
H67A C67A H67B 107.5 . . ?
C67A C68A C69A 117.5(9) . . ?
C67A C68A H68A 107.9 . . ?
C69A C68A H68A 107.9 . . ?
C67A C68A H68B 107.9 . . ?
C69A C68A H68B 107.9 . . ?
H68A C68A H68B 107.2 . . ?
C68A C69A H69A 109.5 . . ?
C68A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C68A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 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
C8 P1 C1 C3 -121.8(3) . . . . ?
Cu1 P1 C1 C3 23.4(3) . . . . ?
C36 P2 C2 C7 -178.0(3) . . . . ?
Cu1 P2 C2 C7 -0.2(3) . . . . ?
C7 N1 C3 C4 -5.0(5) . . . . ?
Cu1 N1 C3 C4 -174.8(3) . . . . ?
C7 N1 C3 C1 175.3(3) . . . . ?
Cu1 N1 C3 C1 5.5(4) . . . . ?
P1 C1 C3 N1 -21.2(4) . . . . ?
P1 C1 C3 C4 159.1(3) . . . . ?
N1 C3 C4 C5 4.3(6) . . . . ?
C1 C3 C4 C5 -176.0(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
C3 N1 C7 C6 2.0(5) . . . . ?
Cu1 N1 C7 C6 172.0(3) . . . . ?
C3 N1 C7 C2 -176.5(3) . . . . ?
Cu1 N1 C7 C2 -6.6(4) . . . . ?
C5 C6 C7 N1 1.5(6) . . . . ?
C5 C6 C7 C2 180.0(4) . . . . ?
P2 C2 C7 N1 4.2(4) . . . . ?
P2 C2 C7 C6 -174.3(3) . . . . ?
C1 P1 C8 C9 -88.8(3) . . . . ?
Cu1 P1 C8 C9 149.2(2) . . . . ?
C1 P1 C8 C13 92.2(3) . . . . ?
Cu1 P1 C8 C13 -29.8(4) . . . . ?
C13 C8 C9 C10 -4.2(5) . . . . ?
P1 C8 C9 C10 176.8(3) . . . . ?
C13 C8 C9 C14B 168.1(8) . . . . ?
P1 C8 C9 C14B -10.9(9) . . . . ?
C13 C8 C9 C14A -173.2(6) . . . . ?
P1 C8 C9 C14A 7.8(7) . . . . ?
C8 C9 C10 C11 1.7(6) . . . . ?
C14B C9 C10 C11 -172.3(6) . . . . ?
C14A C9 C10 C11 172.9(5) . . . . ?
C8 C9 C10 C16A -174.4(5) . . . . ?
C14A C9 C10 C16A -3.1(7) . . . . ?
C8 C9 C10 C16B 175.6(7) . . . . ?
C14B C9 C10 C16B 1.6(9) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C16A C10 C11 C12 176.9(6) . . . . ?
C16B C10 C11 C12 -171.3(9) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C10 C11 C12 C17B 166.4(6) . . . . ?
C10 C11 C12 C17A -171.5(6) . . . . ?
C11 C12 C13 C8 -1.4(6) . . . . ?
C17B C12 C13 C8 -170.1(6) . . . . ?
C17A C12 C13 C8 170.1(5) . . . . ?
C11 C12 C13 C19A -178.1(6) . . . . ?
C17A C12 C13 C19A -6.5(8) . . . . ?
C11 C12 C13 C19B 169.4(6) . . . . ?
C17B C12 C13 C19B 0.7(8) . . . . ?
C9 C8 C13 C12 4.1(5) . . . . ?
P1 C8 C13 C12 -176.8(3) . . . . ?
C9 C8 C13 C19A 179.9(7) . . . . ?
P1 C8 C13 C19A -1.1(8) . . . . ?
C9 C8 C13 C19B -165.0(6) . . . . ?
P1 C8 C13 C19B 14.0(7) . . . . ?
C10 C9 C14A C22A -99.5(6) . . . . ?
C8 C9 C14A C22A 70.3(8) . . . . ?
C10 C9 C14A C15A 18.5(8) . . . . ?
C8 C9 C14A C15A -171.7(6) . . . . ?
C10 C9 C14A C20A 134.9(6) . . . . ?
C8 C9 C14A C20A -55.3(9) . . . . ?
C22A C14A C15A C16A 91.5(9) . . . . ?
C20A C14A C15A C16A -148.9(8) . . . . ?
C9 C14A C15A C16A -26.1(10) . . . . ?
C11 C10 C16A C26A -74.5(8) . . . . ?
C9 C10 C16A C26A 101.5(8) . . . . ?
C11 C10 C16A C24A 46.7(10) . . . . ?
C9 C10 C16A C24A -137.3(7) . . . . ?
C11 C10 C16A C15A 171.1(6) . . . . ?
C9 C10 C16A C15A -12.9(8) . . . . ?
C14A C15A C16A C26A -93.2(9) . . . . ?
C14A C15A C16A C10 24.2(10) . . . . ?
C14A C15A C16A C24A 143.3(8) . . . . ?
C11 C12 C17A C30A 64.2(11) . . . . ?
C13 C12 C17A C30A -106.8(9) . . . . ?
C11 C12 C17A C18A -179.2(7) . . . . ?
C13 C12 C17A C18A 9.8(9) . . . . ?
C11 C12 C17A C28A -61.1(9) . . . . ?
C13 C12 C17A C28A 127.9(6) . . . . ?
C30A C17A C18A C19A 118.9(10) . . . . ?
C12 C17A C18A C19A -8.8(11) . . . . ?
C28A C17A C18A C19A -122.1(9) . . . . ?
C12 C13 C19A C34A 116.5(8) . . . . ?
C8 C13 C19A C34A -59.6(11) . . . . ?
C12 C13 C19A C32A -118.9(7) . . . . ?
C8 C13 C19A C32A 65.0(10) . . . . ?
C12 C13 C19A C18A 0.7(9) . . . . ?
C8 C13 C19A C18A -175.4(6) . . . . ?
C17A C18A C19A C34A -113.5(10) . . . . ?
C17A C18A C19A C13 5.5(12) . . . . ?
C17A C18A C19A C32A 123.2(10) . . . . ?
C22A C14A C20A C21A -159.1(6) . . . . ?
C15A C14A C20A C21A 80.1(9) . . . . ?
C9 C14A C20A C21A -32.8(9) . . . . ?
C15A C14A C22A C23A 59.1(9) . . . . ?
C20A C14A C22A C23A -59.5(8) . . . . ?
C9 C14A C22A C23A 171.0(6) . . . . ?
C26A C16A C24A C25A 171.4(9) . . . . ?
C10 C16A C24A C25A 47.8(12) . . . . ?
C15A C16A C24A C25A -65.0(11) . . . . ?
C10 C16A C26A C27A 177.3(7) . . . . ?
C24A C16A C26A C27A 54.9(10) . . . . ?
C15A C16A C26A C27A -74.2(10) . . . . ?
C30A C17A C28A C29A 52.9(10) . . . . ?
C18A C17A C28A C29A -63.1(11) . . . . ?
C12 C17A C28A C29A -175.0(7) . . . . ?
C18A C17A C30A C31A 179.3(10) . . . . ?
C12 C17A C30A C31A -64.7(13) . . . . ?
C28A C17A C30A C31A 58.7(12) . . . . ?
C34A C19A C32A C33A 155.1(10) . . . . ?
C13 C19A C32A C33A 31.2(13) . . . . ?
C18A C19A C32A C33A -85.1(12) . . . . ?
C13 C19A C34A C35A 177.2(8) . . . . ?
C32A C19A C34A C35A 55.1(12) . . . . ?
C18A C19A C34A C35A -67.4(12) . . . . ?
C10 C9 C14B C20B 122.9(9) . . . . ?
C8 C9 C14B C20B -50.0(13) . . . . ?
C10 C9 C14B C15B 6.3(11) . . . . ?
C8 C9 C14B C15B -166.7(8) . . . . ?
C10 C9 C14B C22B -110.5(7) . . . . ?
C8 C9 C14B C22B 76.6(10) . . . . ?
C9 C14B C15B C16B -13.4(16) . . . . ?
C20B C14B C15B C16B -138.0(13) . . . . ?
C22B C14B C15B C16B 96.9(15) . . . . ?
C14B C15B C16B C10 14.7(17) . . . . ?
C14B C15B C16B C24B 138.5(12) . . . . ?
C14B C15B C16B C26B -103.8(16) . . . . ?
C11 C10 C16B C15B 162.9(10) . . . . ?
C9 C10 C16B C15B -10.3(14) . . . . ?
C11 C10 C16B C24B 43.5(16) . . . . ?
C9 C10 C16B C24B -129.6(10) . . . . ?
C11 C10 C16B C26B -71.6(14) . . . . ?
C9 C10 C16B C26B 115.2(12) . . . . ?
C11 C12 C17B C30B 60.4(12) . . . . ?
C13 C12 C17B C30B -131.3(9) . . . . ?
C11 C12 C17B C28B -52.9(10) . . . . ?
C13 C12 C17B C28B 115.4(7) . . . . ?
C11 C12 C17B C18B -172.0(5) . . . . ?
C13 C12 C17B C18B -3.7(9) . . . . ?
C30B C17B C18B C19B 122.5(11) . . . . ?
C12 C17B C18B C19B 5.2(10) . . . . ?
C28B C17B C18B C19B -114.7(9) . . . . ?
C17B C18B C19B C32B 116.4(8) . . . . ?
C17B C18B C19B C13 -4.9(10) . . . . ?
C17B C18B C19B C34B -128.2(8) . . . . ?
C12 C13 C19B C32B -113.5(7) . . . . ?
C8 C13 C19B C32B 56.5(9) . . . . ?
C12 C13 C19B C18B 2.6(8) . . . . ?
C8 C13 C19B C18B 172.6(5) . . . . ?
C12 C13 C19B C34B 124.6(6) . . . . ?
C8 C13 C19B C34B -65.4(9) . . . . ?
C9 C14B C20B C21B -36.3(13) . . . . ?
C15B C14B C20B C21B 77.4(12) . . . . ?
C22B C14B C20B C21B -158.2(9) . . . . ?
C9 C14B C22B C23B 164.9(8) . . . . ?
C20B C14B C22B C23B -65.4(12) . . . . ?
C15B C14B C22B C23B 56.0(13) . . . . ?
C15B C16B C24B C25B -60.4(15) . . . . ?
C10 C16B C24B C25B 58.7(16) . . . . ?
C26B C16B C24B C25B 174.4(12) . . . . ?
C15B C16B C26B C27B 165.5(18) . . . . ?
C10 C16B C26B C27B 46(2) . . . . ?
C24B C16B C26B C27B -75(2) . . . . ?
C30B C17B C28B C29B 63.5(12) . . . . ?
C12 C17B C28B C29B 178.3(9) . . . . ?
C18B C17B C28B C29B -68.7(11) . . . . ?
C12 C17B C30B C31B 46.4(18) . . . . ?
C28B C17B C30B C31B 165.5(14) . . . . ?
C18B C17B C30B C31B -68.3(18) . . . . ?
C18B C19B C32B C33B -58.5(10) . . . . ?
C13 C19B C32B C33B 54.4(11) . . . . ?
C34B C19B C32B C33B -178.8(8) . . . . ?
C32B C19B C34B C35B -174.6(7) . . . . ?
C18B C19B C34B C35B 68.5(9) . . . . ?
C13 C19B C34B C35B -47.5(9) . . . . ?
C2 P2 C36 C41 -100.5(3) . . . . ?
Cu1 P2 C36 C41 84.1(4) . . . . ?
C2 P2 C36 C37 81.8(3) . . . . ?
Cu1 P2 C36 C37 -93.6(4) . . . . ?
C41 C36 C37 C38 1.5(6) . . . . ?
P2 C36 C37 C38 179.3(3) . . . . ?
C41 C36 C37 C42 -175.7(4) . . . . ?
P2 C36 C37 C42 2.1(6) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
C42 C37 C38 C39 178.1(5) . . . . ?
C36 C37 C38 C44A 169.3(4) . . . . ?
C42 C37 C38 C44A -13.0(6) . . . . ?
C36 C37 C38 C44B -161.5(5) . . . . ?
C42 C37 C38 C44B 16.2(7) . . . . ?
C37 C38 C39 C40 -1.6(8) . . . . ?
C44A C38 C39 C40 -168.7(5) . . . . ?
C44B C38 C39 C40 159.1(6) . . . . ?
C38 C39 C40 C41 0.8(7) . . . . ?
C38 C39 C40 C45 -174.1(4) . . . . ?
C39 C40 C41 C36 1.1(6) . . . . ?
C45 C40 C41 C36 176.6(3) . . . . ?
C39 C40 C41 C47 -173.8(4) . . . . ?
C45 C40 C41 C47 1.8(4) . . . . ?
C37 C36 C41 C40 -2.2(5) . . . . ?
P2 C36 C41 C40 179.9(3) . . . . ?
C37 C36 C41 C47 171.5(4) . . . . ?
P2 C36 C41 C47 -6.3(5) . . . . ?
C38 C37 C42 C43A -0.3(6) . . . . ?
C36 C37 C42 C43A 177.0(5) . . . . ?
C38 C37 C42 C50 111.2(4) . . . . ?
C36 C37 C42 C50 -71.5(5) . . . . ?
C38 C37 C42 C48 -125.5(4) . . . . ?
C36 C37 C42 C48 51.9(6) . . . . ?
C38 C37 C42 C43B -18.3(6) . . . . ?
C36 C37 C42 C43B 159.0(6) . . . . ?
C37 C42 C43A C44A 13.4(6) . . . . ?
C50 C42 C43A C44A -103.7(5) . . . . ?
C48 C42 C43A C44A 136.4(5) . . . . ?
C39 C38 C44A C54A 66.2(8) . . . . ?
C37 C38 C44A C54A -102.0(7) . . . . ?
C39 C38 C44A C52A -54.3(8) . . . . ?
C37 C38 C44A C52A 137.5(5) . . . . ?
C39 C38 C44A C43A -171.6(6) . . . . ?
C37 C38 C44A C43A 20.2(6) . . . . ?
C42 C43A C44A C54A 104.0(7) . . . . ?
C42 C43A C44A C52A -135.0(6) . . . . ?
C42 C43A C44A C38 -20.0(7) . . . . ?
C37 C42 C43B C44B 14.7(9) . . . . ?
C50 C42 C43B C44B -109.5(7) . . . . ?
C48 C42 C43B C44B 130.6(7) . . . . ?
C42 C43B C44B C54B 106.9(9) . . . . ?
C42 C43B C44B C52B -134.4(10) . . . . ?
C42 C43B C44B C38 -6.3(9) . . . . ?
C39 C38 C44B C54B 70.8(9) . . . . ?
C37 C38 C44B C54B -127.3(7) . . . . ?
C39 C38 C44B C52B -42.3(12) . . . . ?
C37 C38 C44B C52B 119.6(10) . . . . ?
C39 C38 C44B C43B -167.4(7) . . . . ?
C37 C38 C44B C43B -5.5(9) . . . . ?
C39 C40 C45 C46 -173.1(4) . . . . ?
C41 C40 C45 C46 11.6(4) . . . . ?
C39 C40 C45 C58 -52.8(6) . . . . ?
C41 C40 C45 C58 132.0(4) . . . . ?
C39 C40 C45 C56 68.0(5) . . . . ?
C41 C40 C45 C56 -107.2(4) . . . . ?
C40 C45 C46 C47 -20.5(4) . . . . ?
C58 C45 C46 C47 -140.9(3) . . . . ?
C56 C45 C46 C47 95.2(3) . . . . ?
C40 C41 C47 C62 -133.6(3) . . . . ?
C36 C41 C47 C62 52.2(5) . . . . ?
C40 C41 C47 C60 104.0(3) . . . . ?
C36 C41 C47 C60 -70.2(4) . . . . ?
C40 C41 C47 C46 -14.2(4) . . . . ?
C36 C41 C47 C46 171.5(4) . . . . ?
C45 C46 C47 C41 21.6(4) . . . . ?
C45 C46 C47 C62 144.2(3) . . . . ?
C45 C46 C47 C60 -92.8(4) . . . . ?
C43A C42 C48 C49 -73.9(5) . . . . ?
C37 C42 C48 C49 44.0(5) . . . . ?
C50 C42 C48 C49 168.8(3) . . . . ?
C43B C42 C48 C49 -63.6(5) . . . . ?
C43A C42 C50 C51 -67.2(5) . . . . ?
C37 C42 C50 C51 -177.9(3) . . . . ?
C48 C42 C50 C51 56.9(4) . . . . ?
C43B C42 C50 C51 -58.9(6) . . . . ?
C54A C44A C52A C53A -174.5(7) . . . . ?
C38 C44A C52A C53A -48.9(7) . . . . ?
C43A C44A C52A C53A 61.3(8) . . . . ?
C52A C44A C54A C55A -59.6(10) . . . . ?
C38 C44A C54A C55A 179.3(7) . . . . ?
C43A C44A C54A C55A 63.8(10) . . . . ?
C54B C44B C52B C53B 71.0(15) . . . . ?
C43B C44B C52B C53B -55.6(16) . . . . ?
C38 C44B C52B C53B -174.5(11) . . . . ?
C52B C44B C54B C55B 171.1(10) . . . . ?
C43B C44B C54B C55B -64.3(13) . . . . ?
C38 C44B C54B C55B 47.2(11) . . . . ?
C40 C45 C56 C57 172.1(4) . . . . ?
C46 C45 C56 C57 60.3(5) . . . . ?
C58 C45 C56 C57 -65.3(5) . . . . ?
C40 C45 C58 C59 -50.1(5) . . . . ?
C46 C45 C58 C59 64.0(5) . . . . ?
C56 C45 C58 C59 -170.3(4) . . . . ?
C41 C47 C60 C61 -166.2(3) . . . . ?
C62 C47 C60 C61 68.3(4) . . . . ?
C46 C47 C60 C61 -54.9(4) . . . . ?
C41 C47 C62 C63 50.4(4) . . . . ?
C60 C47 C62 C63 171.2(3) . . . . ?
C46 C47 C62 C63 -64.3(4) . . . . ?
F5 P3 F1 Cu1 -178.7(2) . . . . ?
F3 P3 F1 Cu1 89.4(3) . . . . ?
F4 P3 F1 Cu1 -88.8(2) . . . . ?
F6 P3 F1 Cu1 1.0(2) . . . . ?
C64A C65A C66A C67A -179.4(10) . . . . ?
C65A C66A C67A C68A 177.5(9) . . . . ?
C66A C67A C68A C69A 172.8(10) . . . . ?

_refine_diff_density_max         1.288
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_complex_6
_database_code_depnum_ccdc_archive 'CCDC 1975533'
loop_
_audit_author_name
_audit_author_address
'Katsuhiko Takeuchi'
;National Institute of Advanced Industrial Science and Technology
Japan
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H116 Cu F6 N O1.50 P3'
_chemical_formula_weight         1350.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.6335(4)
_cell_length_b                   18.0324(4)
_cell_length_c                   40.1676(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.0298(18)
_cell_angle_gamma                90
_cell_volume                     14716.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    58020
_cell_measurement_theta_min      2.2690
_cell_measurement_theta_max      31.3040

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             5800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.421
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            186189
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.651
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_full        24.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             24422
_reflns_number_gt                15531
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+27.3812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24422
_refine_ls_number_parameters     1725
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1796
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.025
_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 0.12413(3) 0.29057(3) 0.25811(2) 0.01832(14) Uani 1 1 d . . . . .
P1 P 0.09679(6) 0.33165(6) 0.32836(3) 0.0185(3) Uani 1 1 d . . . . .
P2 P 0.10995(6) 0.31224(7) 0.20162(3) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.14986(17) 0.39780(18) 0.26353(8) 0.0156(8) Uani 1 1 d . . . . .
C1 C 0.1746(2) 0.3809(2) 0.32474(10) 0.0201(10) Uani 1 1 d . . . . .
H1 H 0.187984 0.411716 0.345171 0.024 Uiso 1 1 calc R U . . .
H1A H 0.209627 0.343695 0.324046 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1281(2) 0.4025(2) 0.20264(11) 0.0203(10) Uani 1 1 d . . . . .
H2 H 0.125248 0.429699 0.182171 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1692(2) 0.4294(2) 0.29411(11) 0.0203(10) Uani 1 1 d . . . . .
C4 C 0.1841(2) 0.5046(2) 0.29707(12) 0.0279(12) Uani 1 1 d . . . . .
H4 H 0.196674 0.526167 0.318812 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1806(3) 0.5474(3) 0.26879(12) 0.0330(13) Uani 1 1 d . . . . .
H5 H 0.190823 0.598777 0.270656 0.040 Uiso 1 1 calc R U . . .
C6 C 0.1620(2) 0.5149(3) 0.23734(12) 0.0260(11) Uani 1 1 d . . . . .
H6 H 0.158647 0.543872 0.217366 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1484(2) 0.4398(2) 0.23530(10) 0.0179(10) Uani 1 1 d . . . . .
C8 C 0.1167(2) 0.3134(2) 0.37454(10) 0.0164(9) Uani 1 1 d . . . . .
C9 C 0.1653(2) 0.2659(2) 0.39287(11) 0.0200(10) Uani 1 1 d . . . . .
C10 C 0.1866(2) 0.2769(2) 0.42743(11) 0.0195(10) Uani 1 1 d . . . . .
C11 C 0.1572(2) 0.3300(2) 0.44494(11) 0.0222(10) Uani 1 1 d . . . . .
H11 H 0.172565 0.337766 0.468374 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1053(2) 0.3713(2) 0.42803(10) 0.0173(10) Uani 1 1 d . . . . .
C13 C 0.0853(2) 0.3645(2) 0.39330(11) 0.0178(10) Uani 1 1 d . . . . .
C14 C 0.1944(2) 0.1929(2) 0.38206(11) 0.0231(11) Uani 1 1 d . . . . .
C15 C 0.2378(2) 0.1655(3) 0.41531(11) 0.0280(11) Uani 1 1 d . . . . .
H15 H 0.218123 0.120305 0.423429 0.034 Uiso 1 1 calc R U . . .
H15A H 0.282268 0.152789 0.411032 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2428(2) 0.2264(3) 0.44235(11) 0.0260(11) Uani 1 1 d . . . . .
C17 C 0.0675(2) 0.4285(3) 0.44463(11) 0.0208(10) Uani 1 1 d . . . . .
C18 C 0.0100(2) 0.4462(3) 0.41559(11) 0.0235(11) Uani 1 1 d . . . . .
H18 H 0.001411 0.500196 0.414810 0.028 Uiso 1 1 calc R U . . .
H18A H -0.030356 0.420581 0.419617 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0277(2) 0.4200(2) 0.38117(11) 0.0206(10) Uani 1 1 d . . . . .
C20 C 0.1381(2) 0.1377(3) 0.37106(12) 0.0282(11) Uani 1 1 d . . . . .
H20 H 0.113573 0.153594 0.348797 0.034 Uiso 1 1 calc R U . . .
H20A H 0.157572 0.088554 0.367894 0.034 Uiso 1 1 calc R U . . .
C21 C 0.0887(3) 0.1283(3) 0.39526(14) 0.0413(14) Uani 1 1 d . . . . .
H21 H 0.112079 0.112919 0.417535 0.062 Uiso 1 1 calc R U . . .
H21A H 0.056111 0.090552 0.386354 0.062 Uiso 1 1 calc R U . . .
H21B H 0.066321 0.175636 0.397351 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2368(2) 0.2012(2) 0.35452(11) 0.0218(10) Uani 1 1 d . . . . .
H22 H 0.210446 0.226844 0.334921 0.026 Uiso 1 1 calc R U . . .
H22A H 0.274776 0.233413 0.363304 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2629(3) 0.1287(3) 0.34213(12) 0.0322(12) Uani 1 1 d . . . . .
H23 H 0.284353 0.099707 0.361575 0.048 Uiso 1 1 calc R U . . .
H23A H 0.294728 0.139874 0.327366 0.048 Uiso 1 1 calc R U . . .
H23B H 0.226187 0.100223 0.329508 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2334(3) 0.1958(3) 0.47686(12) 0.0383(14) Uani 1 1 d . . . . .
H24 H 0.189978 0.170963 0.474198 0.046 Uiso 1 1 calc R U . . .
H24A H 0.232695 0.237846 0.492633 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2869(3) 0.1403(3) 0.49284(13) 0.0475(16) Uani 1 1 d . . . . .
H25 H 0.286366 0.096968 0.478052 0.071 Uiso 1 1 calc R U . . .
H25A H 0.278051 0.124447 0.514957 0.071 Uiso 1 1 calc R U . . .
H25B H 0.330129 0.164183 0.495633 0.071 Uiso 1 1 calc R U . . .
C26 C 0.3092(3) 0.2673(3) 0.44444(14) 0.0402(14) Uani 1 1 d . . . . .
H26 H 0.344873 0.230253 0.449766 0.048 Uiso 1 1 calc R U . . .
H26A H 0.311393 0.287566 0.421753 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3234(3) 0.3299(3) 0.46972(16) 0.0559(17) Uani 1 1 d . . . . .
H27 H 0.287941 0.366612 0.465407 0.084 Uiso 1 1 calc R U . . .
H27A H 0.365248 0.353481 0.467482 0.084 Uiso 1 1 calc R U . . .
H27B H 0.326342 0.310151 0.492666 0.084 Uiso 1 1 calc R U . . .
C28 C 0.0445(2) 0.3982(3) 0.47639(11) 0.0282(12) Uani 1 1 d . . . . .
H28 H 0.083753 0.391837 0.494241 0.034 Uiso 1 1 calc R U . . .
H28A H 0.016222 0.436170 0.484466 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0071(3) 0.3255(3) 0.47248(13) 0.0388(14) Uani 1 1 d . . . . .
H29 H -0.035285 0.332725 0.457462 0.058 Uiso 1 1 calc R U . . .
H29A H -0.000581 0.308707 0.494668 0.058 Uiso 1 1 calc R U . . .
H29B H 0.032824 0.288187 0.462772 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1124(2) 0.4962(2) 0.45432(11) 0.0237(11) Uani 1 1 d . . . . .
H30 H 0.153701 0.478817 0.468524 0.028 Uiso 1 1 calc R U . . .
H30A H 0.124146 0.517194 0.433364 0.028 Uiso 1 1 calc R U . . .
C31 C 0.0841(2) 0.5584(3) 0.47315(12) 0.0323(12) Uani 1 1 d . . . . .
H31 H 0.039788 0.570743 0.461335 0.048 Uiso 1 1 calc R U . . .
H31A H 0.112408 0.602231 0.474010 0.048 Uiso 1 1 calc R U . . .
H31B H 0.081951 0.542085 0.496203 0.048 Uiso 1 1 calc R U . . .
C32 C -0.0335(2) 0.3840(3) 0.35990(12) 0.0262(11) Uani 1 1 d . . . . .
H32 H -0.071587 0.417293 0.360131 0.031 Uiso 1 1 calc R U . . .
H32A H -0.026353 0.380531 0.336212 0.031 Uiso 1 1 calc R U . . .
C33 C -0.0514(3) 0.3081(3) 0.37100(13) 0.0391(13) Uani 1 1 d . . . . .
H33 H -0.018539 0.272079 0.366374 0.059 Uiso 1 1 calc R U . . .
H33A H -0.094823 0.294067 0.358574 0.059 Uiso 1 1 calc R U . . .
H33B H -0.052465 0.308778 0.395298 0.059 Uiso 1 1 calc R U . . .
C34 C 0.0518(2) 0.4863(2) 0.36221(11) 0.0236(11) Uani 1 1 d . . . . .
H34 H 0.090937 0.507930 0.376728 0.028 Uiso 1 1 calc R U . . .
H34A H 0.066138 0.467233 0.341538 0.028 Uiso 1 1 calc R U . . .
C35 C 0.0017(2) 0.5483(3) 0.35194(12) 0.0312(12) Uani 1 1 d . . . . .
H35 H -0.037534 0.527822 0.337638 0.047 Uiso 1 1 calc R U . . .
H35A H 0.021202 0.586424 0.339359 0.047 Uiso 1 1 calc R U . . .
H35B H -0.010587 0.570365 0.372247 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0786(2) 0.2881(2) 0.15749(10) 0.0160(9) Uani 1 1 d . . . . .
C37 C 0.1183(2) 0.2492(2) 0.13824(10) 0.0160(9) Uani 1 1 d . . . . .
C38 C 0.0948(2) 0.2321(2) 0.10466(10) 0.0162(9) Uani 1 1 d . . . . .
C39 C 0.0318(2) 0.2521(2) 0.08940(10) 0.0201(10) Uani 1 1 d . . . . .
H39 H 0.016436 0.241009 0.066260 0.024 Uiso 1 1 calc R U . . .
C40 C -0.0085(2) 0.2887(2) 0.10835(11) 0.0178(10) Uani 1 1 d . . . . .
C41 C 0.0140(2) 0.3066(2) 0.14231(10) 0.0165(9) Uani 1 1 d . . . . .
C42 C 0.1864(2) 0.2146(2) 0.14978(10) 0.0196(10) Uani 1 1 d . . . . .
C43 C 0.2063(2) 0.1895(3) 0.11609(10) 0.0194(10) Uani 1 1 d . . . . .
H43 H 0.225688 0.139120 0.118677 0.023 Uiso 1 1 calc R U . . .
H43A H 0.239696 0.223792 0.109863 0.023 Uiso 1 1 calc R U . . .
C44 C 0.1443(2) 0.1892(2) 0.08800(10) 0.0175(10) Uani 1 1 d . . . . .
C45 C -0.0787(2) 0.3152(3) 0.09596(11) 0.0237(11) Uani 1 1 d . . . . .
C46 C -0.1017(2) 0.3322(3) 0.12959(12) 0.0259(11) Uani 1 1 d . . . . .
H46 H -0.127385 0.289822 0.136094 0.031 Uiso 1 1 calc R U . . .
H46A H -0.130443 0.376536 0.126995 0.031 Uiso 1 1 calc R U . . .
C47 C -0.0406(2) 0.3463(2) 0.15750(11) 0.0213(10) Uani 1 1 d . . . . .
C48 C 0.1776(2) 0.1476(2) 0.17260(11) 0.0227(10) Uani 1 1 d . . . . .
H48 H 0.156088 0.165350 0.191307 0.027 Uiso 1 1 calc R U . . .
H48A H 0.147061 0.112045 0.159146 0.027 Uiso 1 1 calc R U . . .
C49 C 0.2394(3) 0.1060(3) 0.18782(13) 0.0348(13) Uani 1 1 d . . . . .
H49 H 0.264876 0.094294 0.170038 0.052 Uiso 1 1 calc R U . . .
H49A H 0.227443 0.059934 0.198168 0.052 Uiso 1 1 calc R U . . .
H49B H 0.266048 0.136904 0.205087 0.052 Uiso 1 1 calc R U . . .
C50 C 0.2383(2) 0.2681(3) 0.16916(11) 0.0247(11) Uani 1 1 d . . . . .
H50 H 0.227587 0.276614 0.191934 0.030 Uiso 1 1 calc R U . . .
H50A H 0.281788 0.243401 0.172201 0.030 Uiso 1 1 calc R U . . .
C51 C 0.2443(2) 0.3430(3) 0.15269(12) 0.0315(12) Uani 1 1 d . . . . .
H51 H 0.260919 0.336119 0.131477 0.047 Uiso 1 1 calc R U . . .
H51A H 0.274917 0.374402 0.167969 0.047 Uiso 1 1 calc R U . . .
H51B H 0.201016 0.366866 0.147997 0.047 Uiso 1 1 calc R U . . .
C52 C 0.1179(2) 0.1103(3) 0.07957(11) 0.0234(11) Uani 1 1 d . . . . .
H52 H 0.109093 0.087044 0.100654 0.028 Uiso 1 1 calc R U . . .
H52A H 0.075315 0.114270 0.063910 0.028 Uiso 1 1 calc R U . . .
C53 C 0.1630(2) 0.0586(3) 0.06364(12) 0.0274(11) Uani 1 1 d . . . . .
H53 H 0.168351 0.078131 0.041514 0.041 Uiso 1 1 calc R U . . .
H53A H 0.143283 0.009065 0.060840 0.041 Uiso 1 1 calc R U . . .
H53B H 0.206035 0.055654 0.078384 0.041 Uiso 1 1 calc R U . . .
C54 C 0.1555(2) 0.2283(3) 0.05528(11) 0.0241(11) Uani 1 1 d . . . . .
H54 H 0.192553 0.203514 0.047102 0.029 Uiso 1 1 calc R U . . .
H54A H 0.115735 0.221211 0.037841 0.029 Uiso 1 1 calc R U . . .
C55 C 0.1703(3) 0.3108(3) 0.05839(12) 0.0330(12) Uani 1 1 d . . . . .
H55 H 0.135019 0.336016 0.067480 0.050 Uiso 1 1 calc R U . . .
H55A H 0.173028 0.331141 0.036053 0.050 Uiso 1 1 calc R U . . .
H55B H 0.212231 0.318566 0.073652 0.050 Uiso 1 1 calc R U . . .
C56 C -0.1217(2) 0.2556(3) 0.07499(12) 0.0315(12) Uani 1 1 d . . . . .
H56 H -0.167604 0.273853 0.070306 0.038 Uiso 1 1 calc R U . . .
H56A H -0.106711 0.250573 0.052979 0.038 Uiso 1 1 calc R U . . .
C57 C -0.1217(3) 0.1789(3) 0.09073(14) 0.0368(13) Uani 1 1 d . . . . .
H57 H -0.077834 0.156889 0.092630 0.055 Uiso 1 1 calc R U . . .
H57A H -0.153916 0.147412 0.076434 0.055 Uiso 1 1 calc R U . . .
H57B H -0.133523 0.183052 0.113258 0.055 Uiso 1 1 calc R U . . .
C58 C -0.0749(2) 0.3846(3) 0.07371(12) 0.0306(12) Uani 1 1 d . . . . .
H58 H -0.045541 0.421313 0.087056 0.037 Uiso 1 1 calc R U . . .
H58A H -0.054359 0.370076 0.054166 0.037 Uiso 1 1 calc R U . . .
C59 C -0.1412(3) 0.4225(3) 0.06024(16) 0.0497(16) Uani 1 1 d . . . . .
H59 H -0.169192 0.388601 0.044934 0.075 Uiso 1 1 calc R U . . .
H59A H -0.133533 0.467732 0.047998 0.075 Uiso 1 1 calc R U . . .
H59B H -0.163197 0.435207 0.079240 0.075 Uiso 1 1 calc R U . . .
C60 C -0.0515(2) 0.3143(3) 0.19161(12) 0.0278(11) Uani 1 1 d . . . . .
H60 H -0.016482 0.333831 0.209467 0.033 Uiso 1 1 calc R U . . .
H60A H -0.093991 0.333360 0.196293 0.033 Uiso 1 1 calc R U . . .
C61 C -0.0521(3) 0.2306(3) 0.19470(13) 0.0368(13) Uani 1 1 d . . . . .
H61 H -0.083926 0.209773 0.176091 0.055 Uiso 1 1 calc R U . . .
H61A H -0.064567 0.216772 0.216315 0.055 Uiso 1 1 calc R U . . .
H61B H -0.008130 0.211112 0.193689 0.055 Uiso 1 1 calc R U . . .
C62 C -0.0260(2) 0.4305(2) 0.16154(12) 0.0283(11) Uani 1 1 d . . . . .
H62 H 0.012990 0.437480 0.179451 0.034 Uiso 1 1 calc R U . . .
H62A H -0.014717 0.449492 0.140148 0.034 Uiso 1 1 calc R U . . .
C63 C -0.0824(3) 0.4766(3) 0.17038(13) 0.0380(14) Uani 1 1 d . . . . .
H63 H -0.119081 0.476590 0.151238 0.057 Uiso 1 1 calc R U . . .
H63A H -0.067448 0.527623 0.175359 0.057 Uiso 1 1 calc R U . . .
H63B H -0.097128 0.455305 0.190252 0.057 Uiso 1 1 calc R U . . .
C64 C 0.1028(2) 0.2523(2) 0.30235(10) 0.0182(10) Uani 1 1 d . . . . .
C65 C 0.0935(2) 0.2000(2) 0.28219(10) 0.0185(10) Uani 1 1 d . . . . .
C66 C 0.0812(2) 0.1281(2) 0.26574(10) 0.0193(10) Uani 1 1 d . . . . .
C67 C 0.1331(2) 0.0884(3) 0.25626(11) 0.0250(11) Uani 1 1 d . . . . .
H67 H 0.176152 0.109000 0.259756 0.030 Uiso 1 1 calc R U . . .
C68 C 0.1217(3) 0.0192(3) 0.24179(11) 0.0286(12) Uani 1 1 d . . . . .
H68 H 0.157120 -0.008302 0.235713 0.034 Uiso 1 1 calc R U . . .
C69 C 0.0588(3) -0.0102(3) 0.23612(12) 0.0318(12) Uani 1 1 d . . . . .
H69 H 0.051235 -0.057920 0.226188 0.038 Uiso 1 1 calc R U . . .
C70 C 0.0071(3) 0.0295(3) 0.24484(12) 0.0318(12) Uani 1 1 d . . . . .
H70 H -0.036030 0.009307 0.240543 0.038 Uiso 1 1 calc R U . . .
C71 C 0.0178(2) 0.0988(2) 0.25984(11) 0.0255(11) Uani 1 1 d . . . . .
H71 H -0.017754 0.125958 0.266007 0.031 Uiso 1 1 calc R U . . .
Cu2 Cu 0.62504(3) 0.25645(3) 0.26271(2) 0.01981(14) Uani 1 1 d . . . . .
P3 P 0.59494(6) 0.21883(6) 0.33247(3) 0.0191(3) Uani 1 1 d . . . . .
P4 P 0.61135(6) 0.23294(7) 0.20645(3) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.64910(17) 0.14873(19) 0.26937(9) 0.0176(8) Uani 1 1 d . . . . .
C72 C 0.6728(2) 0.1681(2) 0.33014(11) 0.0215(10) Uani 1 1 d . . . . .
H72 H 0.708379 0.204581 0.329429 0.026 Uiso 1 1 calc R U . . .
H72A H 0.685129 0.137896 0.350844 0.026 Uiso 1 1 calc R U . . .
C73 C 0.6279(2) 0.1425(2) 0.20843(11) 0.0207(10) Uani 1 1 d . . . . .
H73 H 0.625156 0.114486 0.188196 0.025 Uiso 1 1 calc R U . . .
C74 C 0.6670(2) 0.1186(2) 0.29984(11) 0.0200(10) Uani 1 1 d . . . . .
C75 C 0.6811(2) 0.0432(3) 0.30378(12) 0.0277(11) Uani 1 1 d . . . . .
H75 H 0.693014 0.022529 0.325745 0.033 Uiso 1 1 calc R U . . .
C76 C 0.6775(3) -0.0008(3) 0.27573(12) 0.0341(13) Uani 1 1 d . . . . .
H76 H 0.686254 -0.052488 0.278026 0.041 Uiso 1 1 calc R U . . .
C77 C 0.6609(2) 0.0313(3) 0.24361(12) 0.0284(12) Uani 1 1 d . . . . .
H77 H 0.659366 0.001913 0.223860 0.034 Uiso 1 1 calc R U . . .
C78 C 0.6466(2) 0.1063(2) 0.24100(11) 0.0205(10) Uani 1 1 d . . . . .
C79 C 0.6097(2) 0.2382(2) 0.37875(10) 0.0170(10) Uani 1 1 d . . . . .
C80 C 0.5760(2) 0.1862(2) 0.39595(10) 0.0175(10) Uani 1 1 d . . . . .
C81 C 0.5909(2) 0.1813(2) 0.43117(10) 0.0171(10) Uani 1 1 d . . . . .
C82 C 0.6380(2) 0.2263(3) 0.44976(11) 0.0235(11) Uani 1 1 d . . . . .
H82 H 0.649661 0.220192 0.473543 0.028 Uiso 1 1 calc R U . . .
C83 C 0.6677(2) 0.2803(2) 0.43338(11) 0.0214(10) Uani 1 1 d . . . . .
C84 C 0.6547(2) 0.2878(2) 0.39831(11) 0.0204(10) Uani 1 1 d . . . . .
C85 C 0.5204(2) 0.1301(2) 0.38239(11) 0.0212(10) Uani 1 1 d . . . . .
C86 C 0.4983(2) 0.1039(3) 0.41556(11) 0.0266(11) Uani 1 1 d . . . . .
H86 H 0.456743 0.128920 0.418057 0.032 Uiso 1 1 calc R U . . .
H86A H 0.490267 0.049721 0.414555 0.032 Uiso 1 1 calc R U . . .
C87 C 0.5517(2) 0.1221(3) 0.44597(11) 0.0223(10) Uani 1 1 d . . . . .
C88 C 0.7157(2) 0.3374(3) 0.45127(12) 0.0283(12) Uani 1 1 d . . . . .
C89 C 0.7289(2) 0.3862(3) 0.42155(12) 0.0303(12) Uani 1 1 d . . . . .
H89 H 0.776401 0.385141 0.420366 0.036 Uiso 1 1 calc R U . . .
H89A H 0.716506 0.438177 0.425378 0.036 Uiso 1 1 calc R U . . .
C90 C 0.6884(2) 0.3577(3) 0.38750(11) 0.0251(11) Uani 1 1 d . . . . .
C91 C 0.4609(2) 0.1644(3) 0.35918(12) 0.0272(11) Uani 1 1 d . . . . .
H91 H 0.471264 0.168389 0.336084 0.033 Uiso 1 1 calc R U . . .
H91A H 0.423003 0.130331 0.358095 0.033 Uiso 1 1 calc R U . . .
C92 C 0.4406(3) 0.2409(3) 0.37009(13) 0.0400(14) Uani 1 1 d . . . . .
H92 H 0.433673 0.238723 0.393602 0.060 Uiso 1 1 calc R U . . .
H92A H 0.399632 0.256176 0.355493 0.060 Uiso 1 1 calc R U . . .
H92B H 0.475325 0.276881 0.368174 0.060 Uiso 1 1 calc R U . . .
C93 C 0.5476(2) 0.0638(3) 0.36419(12) 0.0264(11) Uani 1 1 d . . . . .
H93 H 0.564875 0.083311 0.344423 0.032 Uiso 1 1 calc R U . . .
H93A H 0.585037 0.041868 0.379821 0.032 Uiso 1 1 calc R U . . .
C94 C 0.4983(3) 0.0022(3) 0.35203(12) 0.0351(13) Uani 1 1 d . . . . .
H94 H 0.483348 -0.020542 0.371524 0.053 Uiso 1 1 calc R U . . .
H94A H 0.519415 -0.035468 0.339972 0.053 Uiso 1 1 calc R U . . .
H94B H 0.460417 0.023144 0.336790 0.053 Uiso 1 1 calc R U . . .
C95 C 0.5230(2) 0.1499(3) 0.47669(12) 0.0297(12) Uani 1 1 d . . . . .
H95 H 0.488608 0.114409 0.480752 0.036 Uiso 1 1 calc R U . . .
H95A H 0.558507 0.148197 0.496747 0.036 Uiso 1 1 calc R U . . .
C96 C 0.4939(3) 0.2259(3) 0.47449(16) 0.0563(17) Uani 1 1 d . . . . .
H96 H 0.528655 0.262682 0.474015 0.084 Uiso 1 1 calc R U . . .
H96A H 0.472839 0.234827 0.494197 0.084 Uiso 1 1 calc R U . . .
H96B H 0.460951 0.230080 0.453806 0.084 Uiso 1 1 calc R U . . .
C97 C 0.5986(3) 0.0554(3) 0.45724(13) 0.0325(12) Uani 1 1 d . . . . .
H97 H 0.615234 0.036604 0.437153 0.039 Uiso 1 1 calc R U . . .
H97A H 0.636887 0.073920 0.473397 0.039 Uiso 1 1 calc R U . . .
C98 C 0.5688(3) -0.0095(3) 0.47359(15) 0.0499(16) Uani 1 1 d . . . . .
H98 H 0.557659 0.006391 0.495230 0.075 Uiso 1 1 calc R U . . .
H98A H 0.600753 -0.050160 0.477460 0.075 Uiso 1 1 calc R U . . .
H98B H 0.528939 -0.026433 0.458614 0.075 Uiso 1 1 calc R U . . .
C99 C 0.6813(3) 0.3823(3) 0.47630(12) 0.0348(13) Uani 1 1 d . . . . .
H99 H 0.640838 0.404966 0.463418 0.042 Uiso 1 1 calc R U . . .
H99A H 0.667587 0.347310 0.492762 0.042 Uiso 1 1 calc R U . . .
C100 C 0.7226(3) 0.4434(3) 0.49585(14) 0.0504(16) Uani 1 1 d . . . . .
H100 H 0.758193 0.421094 0.512095 0.076 Uiso 1 1 calc R U . . .
H101 H 0.694754 0.473581 0.507965 0.076 Uiso 1 1 calc R U . . .
H102 H 0.741405 0.474829 0.480043 0.076 Uiso 1 1 calc R U . . .
C101 C 0.7777(3) 0.3004(3) 0.47065(16) 0.0517(16) Uani 1 1 d . . . . .
H103 H 0.809388 0.339770 0.479662 0.062 Uiso 1 1 calc R U . . .
H104 H 0.765657 0.273717 0.490237 0.062 Uiso 1 1 calc R U . . .
C102 C 0.8115(3) 0.2472(4) 0.45090(19) 0.070(2) Uani 1 1 d . . . . .
H105 H 0.779274 0.211915 0.439152 0.104 Uiso 1 1 calc R U . . .
H106 H 0.845532 0.220311 0.466288 0.104 Uiso 1 1 calc R U . . .
H107 H 0.831780 0.274554 0.434301 0.104 Uiso 1 1 calc R U . . .
C103 C 0.6358(2) 0.4154(3) 0.37293(12) 0.0297(12) Uani 1 1 d . . . . .
H108 H 0.658641 0.462059 0.369002 0.036 Uiso 1 1 calc R U . . .
H109 H 0.613245 0.397370 0.350619 0.036 Uiso 1 1 calc R U . . .
C104 C 0.5833(3) 0.4337(3) 0.39423(14) 0.0412(14) Uani 1 1 d . . . . .
H110 H 0.561393 0.387855 0.399351 0.062 Uiso 1 1 calc R U . . .
H111 H 0.550712 0.467456 0.381628 0.062 Uiso 1 1 calc R U . . .
H112 H 0.604017 0.457352 0.415375 0.062 Uiso 1 1 calc R U . . .
C105 C 0.7350(2) 0.3425(3) 0.36234(12) 0.0281(11) Uani 1 1 d . . . . .
H113 H 0.769020 0.306694 0.372707 0.034 Uiso 1 1 calc R U . . .
H114 H 0.709557 0.318775 0.341940 0.034 Uiso 1 1 calc R U . . .
C106 C 0.7693(3) 0.4112(3) 0.35150(14) 0.0416(14) Uani 1 1 d . . . . .
H115 H 0.736445 0.444316 0.338659 0.062 Uiso 1 1 calc R U . . .
H116 H 0.801103 0.396203 0.337296 0.062 Uiso 1 1 calc R U . . .
H117 H 0.792234 0.437060 0.371585 0.062 Uiso 1 1 calc R U . . .
C107 C 0.5817(2) 0.2572(2) 0.16219(10) 0.0184(10) Uani 1 1 d . . . . .
C108 C 0.5168(2) 0.2408(2) 0.14661(10) 0.0186(10) Uani 1 1 d . . . . .
C109 C 0.4962(2) 0.2584(2) 0.11232(11) 0.0202(10) Uani 1 1 d . . . . .
C110 C 0.5382(2) 0.2919(2) 0.09376(11) 0.0220(10) Uani 1 1 d . . . . .
H118 H 0.523996 0.302205 0.070436 0.026 Uiso 1 1 calc R U . . .
C111 C 0.6013(2) 0.3102(2) 0.10946(10) 0.0184(10) Uani 1 1 d . . . . .
C112 C 0.6234(2) 0.2945(2) 0.14348(10) 0.0177(10) Uani 1 1 d . . . . .
C113 C 0.4605(2) 0.2055(2) 0.16135(11) 0.0212(10) Uani 1 1 d . . . . .
C114 C 0.4010(2) 0.2230(3) 0.13339(12) 0.0269(11) Uani 1 1 d . . . . .
H119 H 0.369419 0.181191 0.131077 0.032 Uiso 1 1 calc R U . . .
H120 H 0.378122 0.267960 0.139527 0.032 Uiso 1 1 calc R U . . .
C115 C 0.4251(2) 0.2357(3) 0.09973(11) 0.0249(11) Uani 1 1 d . . . . .
C116 C 0.6521(2) 0.3525(3) 0.09353(11) 0.0215(10) Uani 1 1 d . . . . .
C117 C 0.7129(2) 0.3532(3) 0.12217(10) 0.0212(10) Uani 1 1 d . . . . .
H121 H 0.731744 0.403799 0.124847 0.025 Uiso 1 1 calc R U . . .
H122 H 0.747020 0.319214 0.116472 0.025 Uiso 1 1 calc R U . . .
C118 C 0.6914(2) 0.3280(3) 0.15567(11) 0.0199(10) Uani 1 1 d . . . . .
C119 C 0.4500(2) 0.2387(3) 0.19508(11) 0.0263(11) Uani 1 1 d . . . . .
H123 H 0.407045 0.221014 0.199713 0.032 Uiso 1 1 calc R U . . .
H124 H 0.484445 0.218722 0.213098 0.032 Uiso 1 1 calc R U . . .
C120 C 0.4511(3) 0.3224(3) 0.19787(13) 0.0374(13) Uani 1 1 d . . . . .
H125 H 0.495157 0.340764 0.196310 0.056 Uiso 1 1 calc R U . . .
H126 H 0.439799 0.337128 0.219651 0.056 Uiso 1 1 calc R U . . .
H127 H 0.418965 0.343607 0.179475 0.056 Uiso 1 1 calc R U . . .
C121 C 0.4715(2) 0.1204(3) 0.16539(12) 0.0272(11) Uani 1 1 d . . . . .
H128 H 0.485383 0.101171 0.144653 0.033 Uiso 1 1 calc R U . . .
H129 H 0.508053 0.111608 0.184452 0.033 Uiso 1 1 calc R U . . .
C122 C 0.4126(3) 0.0769(3) 0.17159(13) 0.0394(14) Uani 1 1 d . . . . .
H130 H 0.397251 0.096473 0.191595 0.059 Uiso 1 1 calc R U . . .
H131 H 0.424893 0.024626 0.175320 0.059 Uiso 1 1 calc R U . . .
H132 H 0.377370 0.081054 0.151892 0.059 Uiso 1 1 calc R U . . .
C123 C 0.3850(2) 0.2962(3) 0.07793(13) 0.0320(12) Uani 1 1 d . . . . .
H133 H 0.400643 0.298733 0.056000 0.038 Uiso 1 1 calc R U . . .
H134 H 0.338402 0.280408 0.073185 0.038 Uiso 1 1 calc R U . . .
C124 C 0.3879(3) 0.3738(3) 0.09278(14) 0.0422(14) Uani 1 1 d . . . . .
H135 H 0.374246 0.372229 0.114945 0.063 Uiso 1 1 calc R U . . .
H136 H 0.358331 0.406478 0.077658 0.063 Uiso 1 1 calc R U . . .
H137 H 0.433041 0.392691 0.095337 0.063 Uiso 1 1 calc R U . . .
C125 C 0.4245(2) 0.1645(3) 0.07829(12) 0.0296(12) Uani 1 1 d . . . . .
H138 H 0.443555 0.176424 0.057952 0.036 Uiso 1 1 calc R U . . .
H139 H 0.453750 0.127549 0.091574 0.036 Uiso 1 1 calc R U . . .
C126 C 0.3573(3) 0.1286(3) 0.06682(14) 0.0430(14) Uani 1 1 d . . . . .
H140 H 0.338900 0.113328 0.086669 0.065 Uiso 1 1 calc R U . . .
H141 H 0.362202 0.085001 0.052884 0.065 Uiso 1 1 calc R U . . .
H142 H 0.327632 0.164302 0.053549 0.065 Uiso 1 1 calc R U . . .
C127 C 0.6257(2) 0.4313(3) 0.08463(13) 0.0293(12) Uani 1 1 d . . . . .
H143 H 0.582659 0.426862 0.069357 0.035 Uiso 1 1 calc R U . . .
H144 H 0.617533 0.455393 0.105669 0.035 Uiso 1 1 calc R U . . .
C128 C 0.6696(3) 0.4826(3) 0.06785(15) 0.0432(14) Uani 1 1 d . . . . .
H145 H 0.711346 0.490710 0.083288 0.065 Uiso 1 1 calc R U . . .
H146 H 0.647380 0.530300 0.062581 0.065 Uiso 1 1 calc R U . . .
H147 H 0.678334 0.459746 0.046939 0.065 Uiso 1 1 calc R U . . .
C129 C 0.6664(2) 0.3141(3) 0.06131(11) 0.0289(12) Uani 1 1 d . . . . .
H148 H 0.627719 0.320646 0.043162 0.035 Uiso 1 1 calc R U . . .
H149 H 0.704110 0.339413 0.053996 0.035 Uiso 1 1 calc R U . . .
C130 C 0.6819(3) 0.2318(3) 0.06496(12) 0.0359(13) Uani 1 1 d . . . . .
H150 H 0.721831 0.224575 0.081806 0.054 Uiso 1 1 calc R U . . .
H151 H 0.688727 0.211809 0.043150 0.054 Uiso 1 1 calc R U . . .
H152 H 0.645013 0.205889 0.072274 0.054 Uiso 1 1 calc R U . . .
C131 C 0.6822(2) 0.3954(3) 0.17821(11) 0.0234(11) Uani 1 1 d . . . . .
H153 H 0.653111 0.431721 0.164420 0.028 Uiso 1 1 calc R U . . .
H154 H 0.659433 0.378468 0.196576 0.028 Uiso 1 1 calc R U . . .
C132 C 0.7459(3) 0.4353(3) 0.19419(13) 0.0345(13) Uani 1 1 d . . . . .
H155 H 0.773152 0.401732 0.209996 0.052 Uiso 1 1 calc R U . . .
H156 H 0.735016 0.479382 0.206368 0.052 Uiso 1 1 calc R U . . .
H157 H 0.770291 0.450206 0.176398 0.052 Uiso 1 1 calc R U . . .
C133 C 0.7419(2) 0.2747(3) 0.17553(11) 0.0227(10) Uani 1 1 d . . . . .
H158 H 0.785601 0.298868 0.178895 0.027 Uiso 1 1 calc R U . . .
H159 H 0.730170 0.266878 0.198151 0.027 Uiso 1 1 calc R U . . .
C134 C 0.7476(2) 0.1993(3) 0.15934(12) 0.0290(12) Uani 1 1 d . . . . .
H160 H 0.704979 0.173959 0.156402 0.044 Uiso 1 1 calc R U . . .
H161 H 0.780718 0.169467 0.173924 0.044 Uiso 1 1 calc R U . . .
H162 H 0.760821 0.205924 0.137242 0.044 Uiso 1 1 calc R U . . .
C135 C 0.6035(2) 0.2974(2) 0.30642(11) 0.0188(10) Uani 1 1 d . . . . .
C136 C 0.5957(2) 0.3491(2) 0.28601(11) 0.0208(10) Uani 1 1 d . . . . .
C137 C 0.5859(2) 0.4201(2) 0.26891(10) 0.0216(10) Uani 1 1 d . . . . .
C138 C 0.5230(2) 0.4504(3) 0.26118(11) 0.0274(11) Uani 1 1 d . . . . .
H163 H 0.486320 0.424127 0.266584 0.033 Uiso 1 1 calc R U . . .
C139 C 0.5142(3) 0.5191(3) 0.24559(12) 0.0307(12) Uani 1 1 d . . . . .
H164 H 0.471290 0.539837 0.240313 0.037 Uiso 1 1 calc R U . . .
C140 C 0.5670(3) 0.5573(3) 0.23772(12) 0.0306(12) Uani 1 1 d . . . . .
H165 H 0.560542 0.604582 0.227214 0.037 Uiso 1 1 calc R U . . .
C141 C 0.6290(3) 0.5277(3) 0.24493(11) 0.0273(11) Uani 1 1 d . . . . .
H166 H 0.665279 0.554457 0.239267 0.033 Uiso 1 1 calc R U . . .
C142 C 0.6393(2) 0.4589(3) 0.26046(11) 0.0246(11) Uani 1 1 d . . . . .
H167 H 0.682276 0.438343 0.265298 0.030 Uiso 1 1 calc R U . . .
P5A P 0.3201(4) 0.2761(4) 0.27147(17) 0.0247(15) Uani 0.653(15) 1 d D U P A 1
F1A F 0.3528(4) 0.2074(4) 0.2919(2) 0.061(2) Uani 0.653(15) 1 d D U P A 1
F2A F 0.2854(3) 0.3437(5) 0.2500(3) 0.064(3) Uani 0.653(15) 1 d D U P A 1
F3A F 0.3895(5) 0.3164(8) 0.2753(4) 0.058(3) Uani 0.653(15) 1 d D U P A 1
F4A F 0.2489(4) 0.2368(5) 0.2673(3) 0.031(2) Uani 0.653(15) 1 d D U P A 1
F5A F 0.3071(5) 0.3113(6) 0.3054(2) 0.063(3) Uani 0.653(15) 1 d D U P A 1
F6A F 0.3325(3) 0.2392(6) 0.23778(14) 0.054(3) Uani 0.653(15) 1 d D U P A 1
P5B P 0.3237(7) 0.2901(7) 0.2713(3) 0.019(2) Uani 0.347(15) 1 d D U P A 2
F1B F 0.3502(7) 0.2098(6) 0.2700(7) 0.094(7) Uani 0.347(15) 1 d D U P A 2
F2B F 0.2954(5) 0.3714(5) 0.2721(5) 0.051(4) Uani 0.347(15) 1 d D U P A 2
F3B F 0.3970(8) 0.3217(12) 0.2811(6) 0.038(4) Uani 0.347(15) 1 d D U P A 2
F4B F 0.2489(7) 0.2601(10) 0.2623(5) 0.032(4) Uani 0.347(15) 1 d D U P A 2
F5B F 0.3198(12) 0.2824(13) 0.3094(3) 0.072(6) Uani 0.347(15) 1 d D U P A 2
F6B F 0.3269(5) 0.3014(12) 0.2333(2) 0.060(6) Uani 0.347(15) 1 d D U P A 2
P6A P 0.1762(5) 0.7693(7) 0.2232(3) 0.0255(19) Uani 0.58(3) 1 d D U P B 1
F7A F 0.2124(6) 0.6963(11) 0.2384(6) 0.086(5) Uani 0.58(3) 1 d D U P B 1
F8A F 0.1432(8) 0.8421(7) 0.2073(4) 0.067(3) Uani 0.58(3) 1 d D U P B 1
F9A F 0.2461(6) 0.8108(10) 0.2318(5) 0.045(3) Uani 0.58(3) 1 d D U P B 1
F10A F 0.1081(7) 0.7279(11) 0.2149(6) 0.082(5) Uani 0.58(3) 1 d D U P B 1
F11A F 0.1934(9) 0.7470(9) 0.1877(4) 0.060(4) Uani 0.58(3) 1 d D U P B 1
F12A F 0.1600(5) 0.7921(16) 0.2585(2) 0.079(5) Uani 0.58(3) 1 d D U P B 1
P6B P 0.1745(7) 0.7545(8) 0.2202(3) 0.028(3) Uani 0.42(3) 1 d D U P B 2
F7B F 0.2067(7) 0.6736(7) 0.2225(5) 0.050(4) Uani 0.42(3) 1 d D U P B 2
F8B F 0.1455(8) 0.8349(8) 0.2177(7) 0.069(5) Uani 0.42(3) 1 d D U P B 2
F9B F 0.2470(8) 0.7883(11) 0.2325(6) 0.033(3) Uani 0.42(3) 1 d D U P B 2
F10B F 0.1040(7) 0.7201(11) 0.2082(5) 0.041(3) Uani 0.42(3) 1 d D U P B 2
F11B F 0.1860(10) 0.7580(10) 0.1823(3) 0.037(4) Uani 0.42(3) 1 d D U P B 2
F12B F 0.1661(8) 0.7457(15) 0.2579(3) 0.059(5) Uani 0.42(3) 1 d D U P B 2
O1 O 0.3313(3) 0.4822(3) 0.37278(14) 0.0877(16) Uiso 1 1 d . . . . .
C143 C 0.2977(4) 0.4705(5) 0.4006(2) 0.094(3) Uiso 1 1 d . . . . .
H168 H 0.270792 0.424794 0.396854 0.112 Uiso 1 1 calc R U . . .
H169 H 0.330023 0.464303 0.421723 0.112 Uiso 1 1 calc R U . . .
C144 C 0.2564(4) 0.5323(4) 0.40371(19) 0.076(2) Uiso 1 1 d . . . . .
H170 H 0.283360 0.577195 0.407970 0.115 Uiso 1 1 calc R U . . .
H171 H 0.232867 0.524026 0.422564 0.115 Uiso 1 1 calc R U . . .
H172 H 0.224607 0.538318 0.382726 0.115 Uiso 1 1 calc R U . . .
C145 C 0.3798(5) 0.4244(6) 0.3696(2) 0.109(3) Uiso 1 1 d . . . . .
H173 H 0.411804 0.420796 0.390943 0.131 Uiso 1 1 calc R U . . .
H174 H 0.357220 0.376016 0.365452 0.131 Uiso 1 1 calc R U . . .
C146 C 0.4142(4) 0.4407(4) 0.34222(18) 0.074(2) Uiso 1 1 d . . . . .
H175 H 0.383529 0.437556 0.320700 0.110 Uiso 1 1 calc R U . . .
H176 H 0.449844 0.404731 0.342284 0.110 Uiso 1 1 calc R U . . .
H177 H 0.432670 0.490814 0.345043 0.110 Uiso 1 1 calc R U . . .
O2 O 0.1736(6) 0.5549(7) 0.0978(3) 0.220(5) Uiso 1 1 d . . . . .
C147 C 0.1618(9) 0.5869(11) 0.1272(5) 0.239(8) Uiso 1 1 d . . . . .
H178 H 0.180961 0.637204 0.127163 0.287 Uiso 1 1 calc R U . . .
H179 H 0.190487 0.559446 0.145406 0.287 Uiso 1 1 calc R U . . .
C148 C 0.1002(5) 0.5973(6) 0.1397(3) 0.132(4) Uiso 1 1 d . . . . .
H180 H 0.063251 0.595743 0.120716 0.199 Uiso 1 1 calc R U . . .
H181 H 0.100778 0.645481 0.151062 0.199 Uiso 1 1 calc R U . . .
H182 H 0.095044 0.557737 0.155772 0.199 Uiso 1 1 calc R U . . .
C149 C 0.2368(9) 0.5292(10) 0.0895(5) 0.231(8) Uiso 1 1 d . . . . .
H183 H 0.271682 0.567338 0.094332 0.277 Uiso 1 1 calc R U . . .
H184 H 0.251934 0.482434 0.101242 0.277 Uiso 1 1 calc R U . . .
C150 C 0.2155(8) 0.5190(9) 0.0550(4) 0.223(7) Uiso 1 1 d . . . . .
H185 H 0.176596 0.549702 0.047434 0.334 Uiso 1 1 calc R U . . .
H186 H 0.204352 0.466660 0.050557 0.334 Uiso 1 1 calc R U . . .
H187 H 0.250701 0.533293 0.042752 0.334 Uiso 1 1 calc R U . . .
O3 O -0.0087(6) 0.4923(7) 0.0010(4) 0.062(3) Uiso 0.5 1 d D . P C -1
C151 C 0.0125(10) 0.5509(9) 0.0243(5) 0.124(7) Uiso 0.5 1 d D . P C -1
H188 H 0.058149 0.565349 0.022758 0.149 Uiso 0.5 1 calc R U P C -1
H189 H 0.011552 0.534135 0.047664 0.149 Uiso 0.5 1 calc R U P C -1
C152 C -0.0346(10) 0.6183(9) 0.0154(5) 0.102(6) Uiso 0.5 1 d D . P C -1
H190 H -0.028227 0.639442 -0.006308 0.153 Uiso 0.5 1 calc R U P C -1
H191 H -0.024755 0.656019 0.033103 0.153 Uiso 0.5 1 calc R U P C -1
H192 H -0.080284 0.601880 0.013725 0.153 Uiso 0.5 1 calc R U P C -1
C153 C 0.0374(10) 0.4356(10) 0.0019(6) 0.136(8) Uiso 0.5 1 d D . P C -1
H193 H 0.045158 0.409124 0.023818 0.164 Uiso 0.5 1 calc R U P C -1
H194 H 0.079682 0.453417 -0.003558 0.164 Uiso 0.5 1 calc R U P C -1
C154 C -0.0037(15) 0.3854(13) -0.0284(7) 0.175(12) Uiso 0.5 1 d D . P C -1
H195 H 0.004153 0.332716 -0.023206 0.263 Uiso 0.5 1 calc R U P C -1
H196 H 0.010820 0.397240 -0.049755 0.263 Uiso 0.5 1 calc R U P C -1
H197 H -0.050819 0.396058 -0.030472 0.263 Uiso 0.5 1 calc R U P C -1
O4 O 0.5020(11) 0.0209(9) -0.0018(5) 0.141(6) Uiso 0.5 1 d D . P D -1
C155 C 0.5259(17) 0.0072(15) 0.0340(5) 0.201(14) Uiso 0.5 1 d D . P D -1
H198 H 0.554012 -0.037605 0.037194 0.241 Uiso 0.5 1 calc R U P D -1
H199 H 0.488779 0.000680 0.046360 0.241 Uiso 0.5 1 calc R U P D -1
C156 C 0.5667(11) 0.0785(12) 0.0464(5) 0.133(8) Uiso 0.5 1 d D . P D -1
H200 H 0.611864 0.072701 0.042267 0.199 Uiso 0.5 1 calc R U P D -1
H201 H 0.567273 0.085425 0.070619 0.199 Uiso 0.5 1 calc R U P D -1
H202 H 0.546411 0.121766 0.033970 0.199 Uiso 0.5 1 calc R U P D -1
C157 C 0.4766(9) -0.0534(8) -0.0127(4) 0.085(5) Uiso 0.5 1 d D . P D -1
H203 H 0.435531 -0.066060 -0.004336 0.103 Uiso 0.5 1 calc R U P D -1
H204 H 0.509733 -0.093063 -0.006780 0.103 Uiso 0.5 1 calc R U P D -1
C158 C 0.4642(19) -0.0323(19) -0.0523(5) 0.222(16) Uiso 0.5 1 d D . P D -1
H205 H 0.469087 0.021378 -0.054784 0.333 Uiso 0.5 1 calc R U P D -1
H206 H 0.419626 -0.047245 -0.062720 0.333 Uiso 0.5 1 calc R U P D -1
H207 H 0.496365 -0.058171 -0.063370 0.333 Uiso 0.5 1 calc R U P D -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.007(3) . ?
Cu1 C64 2.025(4) . ?
Cu1 C65 2.053(4) . ?
Cu1 P2 2.2707(12) . ?
P1 C64 1.788(4) . ?
P1 C8 1.858(4) . ?
P1 C1 1.862(4) . ?
P2 C2 1.670(5) . ?
P2 C36 1.831(4) . ?
N1 C3 1.350(5) . ?
N1 C7 1.360(5) . ?
C1 C3 1.498(6) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
C2 C7 1.469(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(6) . ?
C4 C5 1.365(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C8 C13 1.417(6) . ?
C8 C9 1.423(6) . ?
C9 C10 1.396(6) . ?
C9 C14 1.540(6) . ?
C10 C11 1.388(6) . ?
C10 C16 1.514(6) . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(6) . ?
C12 C17 1.516(6) . ?
C13 C19 1.565(6) . ?
C14 C22 1.533(6) . ?
C14 C20 1.536(7) . ?
C14 C15 1.554(6) . ?
C15 C16 1.536(6) . ?
C15 H15 0.9900 . ?
C15 H15A 0.9900 . ?
C16 C24 1.536(6) . ?
C16 C26 1.545(7) . ?
C17 C28 1.536(6) . ?
C17 C30 1.543(6) . ?
C17 C18 1.545(6) . ?
C18 C19 1.563(6) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C32 1.541(6) . ?
C19 C34 1.545(6) . ?
C20 C21 1.535(7) . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
C21 H21 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.529(6) . ?
C22 H22 0.9900 . ?
C22 H22A 0.9900 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.544(7) . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.512(7) . ?
C26 H26 0.9900 . ?
C26 H26A 0.9900 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.516(7) . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.524(6) . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.504(7) . ?
C32 H32 0.9900 . ?
C32 H32A 0.9900 . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.530(6) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 H35 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C41 1.405(6) . ?
C36 C37 1.409(6) . ?
C37 C38 1.387(6) . ?
C37 C42 1.532(6) . ?
C38 C39 1.384(6) . ?
C38 C44 1.525(6) . ?
C39 C40 1.388(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(6) . ?
C40 C45 1.524(6) . ?
C41 C47 1.547(6) . ?
C42 C48 1.546(6) . ?
C42 C50 1.549(6) . ?
C42 C43 1.549(6) . ?
C43 C44 1.552(6) . ?
C43 H43 0.9900 . ?
C43 H43A 0.9900 . ?
C44 C52 1.539(6) . ?
C44 C54 1.544(6) . ?
C45 C46 1.539(6) . ?
C45 C56 1.546(6) . ?
C45 C58 1.548(6) . ?
C46 C47 1.556(6) . ?
C46 H46 0.9900 . ?
C46 H46A 0.9900 . ?
C47 C60 1.538(6) . ?
C47 C62 1.551(6) . ?
C48 C49 1.514(6) . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
C49 H49 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 C51 1.518(7) . ?
C50 H50 0.9900 . ?
C50 H50A 0.9900 . ?
C51 H51 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C53 1.533(6) . ?
C52 H52 0.9900 . ?
C52 H52A 0.9900 . ?
C53 H53 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C55 1.519(7) . ?
C54 H54 0.9900 . ?
C54 H54A 0.9900 . ?
C55 H55 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 C57 1.520(7) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
C57 H57 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 C59 1.541(7) . ?
C58 H58 0.9900 . ?
C58 H58A 0.9900 . ?
C59 H59 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 C61 1.514(7) . ?
C60 H60 0.9900 . ?
C60 H60A 0.9900 . ?
C61 H61 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 C63 1.522(6) . ?
C62 H62 0.9900 . ?
C62 H62A 0.9900 . ?
C63 H63 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 C65 1.237(6) . ?
C65 C66 1.456(6) . ?
C66 C71 1.393(6) . ?
C66 C67 1.395(6) . ?
C67 C68 1.380(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(6) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
Cu2 N2 2.011(3) . ?
Cu2 C135 2.024(4) . ?
Cu2 C136 2.057(4) . ?
Cu2 P4 2.2679(12) . ?
P3 C135 1.788(4) . ?
P3 C79 1.863(4) . ?
P3 C72 1.864(5) . ?
P4 C73 1.666(5) . ?
P4 C107 1.829(4) . ?
N2 C74 1.331(5) . ?
N2 C78 1.367(5) . ?
C72 C74 1.498(6) . ?
C72 H72 0.9900 . ?
C72 H72A 0.9900 . ?
C73 C78 1.453(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(6) . ?
C75 C76 1.370(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.401(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(6) . ?
C77 H77 0.9500 . ?
C79 C80 1.417(6) . ?
C79 C84 1.423(6) . ?
C80 C81 1.397(6) . ?
C80 C85 1.555(6) . ?
C81 C82 1.381(6) . ?
C81 C87 1.521(6) . ?
C82 C83 1.377(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.394(6) . ?
C83 C88 1.521(6) . ?
C84 C90 1.539(6) . ?
C85 C91 1.537(6) . ?
C85 C93 1.555(6) . ?
C85 C86 1.555(6) . ?
C86 C87 1.532(6) . ?
C86 H86 0.9900 . ?
C86 H86A 0.9900 . ?
C87 C95 1.542(6) . ?
C87 C97 1.561(7) . ?
C88 C101 1.529(7) . ?
C88 C89 1.545(6) . ?
C88 C99 1.556(7) . ?
C89 C90 1.561(6) . ?
C89 H89 0.9900 . ?
C89 H89A 0.9900 . ?
C90 C105 1.536(6) . ?
C90 C103 1.544(7) . ?
C91 C92 1.528(7) . ?
C91 H91 0.9900 . ?
C91 H91A 0.9900 . ?
C92 H92 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C93 C94 1.528(6) . ?
C93 H93 0.9900 . ?
C93 H93A 0.9900 . ?
C94 H94 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C95 C96 1.494(8) . ?
C95 H95 0.9900 . ?
C95 H95A 0.9900 . ?
C96 H96 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C97 C98 1.522(7) . ?
C97 H97 0.9900 . ?
C97 H97A 0.9900 . ?
C98 H98 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C99 C100 1.525(7) . ?
C99 H99 0.9900 . ?
C99 H99A 0.9900 . ?
C100 H100 0.9800 . ?
C100 H101 0.9800 . ?
C100 H102 0.9800 . ?
C101 C102 1.493(8) . ?
C101 H103 0.9900 . ?
C101 H104 0.9900 . ?
C102 H105 0.9800 . ?
C102 H106 0.9800 . ?
C102 H107 0.9800 . ?
C103 C104 1.529(7) . ?
C103 H108 0.9900 . ?
C103 H109 0.9900 . ?
C104 H110 0.9800 . ?
C104 H111 0.9800 . ?
C104 H112 0.9800 . ?
C105 C106 1.527(6) . ?
C105 H113 0.9900 . ?
C105 H114 0.9900 . ?
C106 H115 0.9800 . ?
C106 H116 0.9800 . ?
C106 H117 0.9800 . ?
C107 C108 1.407(6) . ?
C107 C112 1.408(6) . ?
C108 C109 1.406(6) . ?
C108 C113 1.531(6) . ?
C109 C110 1.377(6) . ?
C109 C115 1.521(6) . ?
C110 C111 1.385(6) . ?
C110 H118 0.9500 . ?
C111 C112 1.392(6) . ?
C111 C116 1.525(6) . ?
C112 C118 1.529(6) . ?
C113 C119 1.531(6) . ?
C113 C114 1.546(6) . ?
C113 C121 1.555(6) . ?
C114 C115 1.537(6) . ?
C114 H119 0.9900 . ?
C114 H120 0.9900 . ?
C115 C125 1.544(7) . ?
C115 C123 1.547(6) . ?
C116 C129 1.541(6) . ?
C116 C127 1.541(6) . ?
C116 C117 1.547(6) . ?
C117 C118 1.556(6) . ?
C117 H121 0.9900 . ?
C117 H122 0.9900 . ?
C118 C133 1.535(6) . ?
C118 C131 1.547(6) . ?
C119 C120 1.513(7) . ?
C119 H123 0.9900 . ?
C119 H124 0.9900 . ?
C120 H125 0.9800 . ?
C120 H126 0.9800 . ?
C120 H127 0.9800 . ?
C121 C122 1.503(7) . ?
C121 H128 0.9900 . ?
C121 H129 0.9900 . ?
C122 H130 0.9800 . ?
C122 H131 0.9800 . ?
C122 H132 0.9800 . ?
C123 C124 1.517(7) . ?
C123 H133 0.9900 . ?
C123 H134 0.9900 . ?
C124 H135 0.9800 . ?
C124 H136 0.9800 . ?
C124 H137 0.9800 . ?
C125 C126 1.527(7) . ?
C125 H138 0.9900 . ?
C125 H139 0.9900 . ?
C126 H140 0.9800 . ?
C126 H141 0.9800 . ?
C126 H142 0.9800 . ?
C127 C128 1.532(7) . ?
C127 H143 0.9900 . ?
C127 H144 0.9900 . ?
C128 H145 0.9800 . ?
C128 H146 0.9800 . ?
C128 H147 0.9800 . ?
C129 C130 1.519(7) . ?
C129 H148 0.9900 . ?
C129 H149 0.9900 . ?
C130 H150 0.9800 . ?
C130 H151 0.9800 . ?
C130 H152 0.9800 . ?
C131 C132 1.537(6) . ?
C131 H153 0.9900 . ?
C131 H154 0.9900 . ?
C132 H155 0.9800 . ?
C132 H156 0.9800 . ?
C132 H157 0.9800 . ?
C133 C134 1.521(6) . ?
C133 H158 0.9900 . ?
C133 H159 0.9900 . ?
C134 H160 0.9800 . ?
C134 H161 0.9800 . ?
C134 H162 0.9800 . ?
C135 C136 1.233(6) . ?
C136 C137 1.450(6) . ?
C137 C138 1.392(6) . ?
C137 C142 1.395(6) . ?
C138 C139 1.385(7) . ?
C138 H163 0.9500 . ?
C139 C140 1.373(7) . ?
C139 H164 0.9500 . ?
C140 C141 1.370(7) . ?
C140 H165 0.9500 . ?
C141 C142 1.389(6) . ?
C141 H166 0.9500 . ?
C142 H167 0.9500 . ?
P5A F5A 1.568(7) . ?
P5A F6A 1.569(7) . ?
P5A F1A 1.572(8) . ?
P5A F2A 1.589(7) . ?
P5A F3A 1.589(7) . ?
P5A F4A 1.613(7) . ?
P5B F5B 1.553(12) . ?
P5B F1B 1.553(12) . ?
P5B F6B 1.553(12) . ?
P5B F2B 1.580(12) . ?
P5B F3B 1.599(12) . ?
P5B F4B 1.616(12) . ?
P6A F8A 1.562(9) . ?
P6A F12A 1.568(8) . ?
P6A F10A 1.573(9) . ?
P6A F11A 1.581(8) . ?
P6A F7A 1.584(9) . ?
P6A F9A 1.609(8) . ?
P6B F12B 1.564(11) . ?
P6B F8B 1.564(11) . ?
P6B F10B 1.579(11) . ?
P6B F11B 1.584(11) . ?
P6B F7B 1.599(11) . ?
P6B F9B 1.610(11) . ?
O1 C143 1.431(9) . ?
O1 C145 1.465(10) . ?
C143 C144 1.421(10) . ?
C143 H168 0.9900 . ?
C143 H169 0.9900 . ?
C144 H170 0.9800 . ?
C144 H171 0.9800 . ?
C144 H172 0.9800 . ?
C145 C146 1.438(10) . ?
C145 H173 0.9900 . ?
C145 H174 0.9900 . ?
C146 H175 0.9800 . ?
C146 H176 0.9800 . ?
C146 H177 0.9800 . ?
O2 C147 1.373(17) . ?
O2 C149 1.474(17) . ?
C147 C148 1.460(18) . ?
C147 H178 0.9900 . ?
C147 H179 0.9900 . ?
C148 H180 0.9800 . ?
C148 H181 0.9800 . ?
C148 H182 0.9800 . ?
C149 C150 1.391(18) . ?
C149 H183 0.9900 . ?
C149 H184 0.9900 . ?
C150 H185 0.9800 . ?
C150 H186 0.9800 . ?
C150 H187 0.9800 . ?
O3 C153 1.393(16) . ?
O3 C151 1.427(16) . ?
C151 C152 1.558(16) . ?
C151 H188 0.9900 . ?
C151 H189 0.9900 . ?
C152 H190 0.9800 . ?
C152 H191 0.9800 . ?
C152 H192 0.9800 . ?
C153 C154 1.630(17) . ?
C153 H193 0.9900 . ?
C153 H194 0.9900 . ?
C154 H195 0.9800 . ?
C154 H196 0.9800 . ?
C154 H197 0.9800 . ?
O4 C155 1.458(17) . ?
O4 C157 1.476(16) . ?
C155 C156 1.569(18) . ?
C155 H198 0.9900 . ?
C155 H199 0.9900 . ?
C156 H200 0.9800 . ?
C156 H201 0.9800 . ?
C156 H202 0.9800 . ?
C157 C158 1.612(17) . ?
C157 H203 0.9900 . ?
C157 H204 0.9900 . ?
C158 H205 0.9800 . ?
C158 H206 0.9800 . ?
C158 H207 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
N1 Cu1 C64 109.08(16) . . ?
N1 Cu1 C65 144.39(16) . . ?
C64 Cu1 C65 35.31(16) . . ?
N1 Cu1 P2 85.88(10) . . ?
C64 Cu1 P2 157.78(13) . . ?
C65 Cu1 P2 127.65(13) . . ?
C64 P1 C8 114.57(19) . . ?
C64 P1 C1 100.8(2) . . ?
C8 P1 C1 96.84(19) . . ?
C2 P2 C36 107.2(2) . . ?
C2 P2 Cu1 98.86(16) . . ?
C36 P2 Cu1 152.74(14) . . ?
C3 N1 C7 118.9(4) . . ?
C3 N1 Cu1 122.4(3) . . ?
C7 N1 Cu1 118.7(3) . . ?
C3 C1 P1 113.7(3) . . ?
C3 C1 H1 108.8 . . ?
P1 C1 H1 108.8 . . ?
C3 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
H1 C1 H1A 107.7 . . ?
C7 C2 P2 119.7(3) . . ?
C7 C2 H2 120.1 . . ?
P2 C2 H2 120.1 . . ?
N1 C3 C4 121.0(4) . . ?
N1 C3 C1 117.9(4) . . ?
C4 C3 C1 121.1(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N1 C7 C6 121.4(4) . . ?
N1 C7 C2 116.8(4) . . ?
C6 C7 C2 121.7(4) . . ?
C13 C8 C9 117.6(4) . . ?
C13 C8 P1 111.9(3) . . ?
C9 C8 P1 129.5(3) . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 C14 109.4(4) . . ?
C8 C9 C14 130.0(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 C16 125.9(4) . . ?
C9 C10 C16 113.2(4) . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 C17 124.4(4) . . ?
C13 C12 C17 114.5(4) . . ?
C12 C13 C8 120.5(4) . . ?
C12 C13 C19 109.5(4) . . ?
C8 C13 C19 130.0(4) . . ?
C22 C14 C20 110.7(4) . . ?
C22 C14 C9 114.8(4) . . ?
C20 C14 C9 108.9(4) . . ?
C22 C14 C15 109.6(4) . . ?
C20 C14 C15 109.5(4) . . ?
C9 C14 C15 103.0(3) . . ?
C16 C15 C14 109.7(4) . . ?
C16 C15 H15 109.7 . . ?
C14 C15 H15 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
H15 C15 H15A 108.2 . . ?
C10 C16 C15 101.4(4) . . ?
C10 C16 C24 111.4(4) . . ?
C15 C16 C24 112.1(4) . . ?
C10 C16 C26 110.2(4) . . ?
C15 C16 C26 109.3(4) . . ?
C24 C16 C26 111.9(4) . . ?
C12 C17 C28 112.4(4) . . ?
C12 C17 C30 108.4(4) . . ?
C28 C17 C30 109.3(4) . . ?
C12 C17 C18 101.2(3) . . ?
C28 C17 C18 113.2(4) . . ?
C30 C17 C18 112.0(4) . . ?
C17 C18 C19 109.8(4) . . ?
C17 C18 H18 109.7 . . ?
C19 C18 H18 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
H18 C18 H18A 108.2 . . ?
C32 C19 C34 110.9(4) . . ?
C32 C19 C18 108.8(4) . . ?
C34 C19 C18 110.4(4) . . ?
C32 C19 C13 114.0(4) . . ?
C34 C19 C13 110.9(4) . . ?
C18 C19 C13 101.5(3) . . ?
C21 C20 C14 116.2(4) . . ?
C21 C20 H20 108.2 . . ?
C14 C20 H20 108.2 . . ?
C21 C20 H20A 108.2 . . ?
C14 C20 H20A 108.2 . . ?
H20 C20 H20A 107.4 . . ?
C20 C21 H21 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C23 C22 C14 115.4(4) . . ?
C23 C22 H22 108.4 . . ?
C14 C22 H22 108.4 . . ?
C23 C22 H22A 108.4 . . ?
C14 C22 H22A 108.4 . . ?
H22 C22 H22A 107.5 . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C24 C25 114.5(4) . . ?
C16 C24 H24 108.6 . . ?
C25 C24 H24 108.6 . . ?
C16 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
H24 C24 H24A 107.6 . . ?
C24 C25 H25 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C27 C26 C16 117.3(5) . . ?
C27 C26 H26 108.0 . . ?
C16 C26 H26 108.0 . . ?
C27 C26 H26A 108.0 . . ?
C16 C26 H26A 108.0 . . ?
H26 C26 H26A 107.2 . . ?
C26 C27 H27 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C28 C17 116.5(4) . . ?
C29 C28 H28 108.2 . . ?
C17 C28 H28 108.2 . . ?
C29 C28 H28A 108.2 . . ?
C17 C28 H28A 108.2 . . ?
H28 C28 H28A 107.3 . . ?
C28 C29 H29 109.5 . . ?
C28 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C30 C17 116.2(4) . . ?
C31 C30 H30 108.2 . . ?
C17 C30 H30 108.2 . . ?
C31 C30 H30A 108.2 . . ?
C17 C30 H30A 108.2 . . ?
H30 C30 H30A 107.4 . . ?
C30 C31 H31 109.5 . . ?
C30 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C32 C19 116.0(4) . . ?
C33 C32 H32 108.3 . . ?
C19 C32 H32 108.3 . . ?
C33 C32 H32A 108.3 . . ?
C19 C32 H32A 108.3 . . ?
H32 C32 H32A 107.4 . . ?
C32 C33 H33 109.5 . . ?
C32 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C35 C34 C19 116.0(4) . . ?
C35 C34 H34 108.3 . . ?
C19 C34 H34 108.3 . . ?
C35 C34 H34A 108.3 . . ?
C19 C34 H34A 108.3 . . ?
H34 C34 H34A 107.4 . . ?
C34 C35 H35 109.5 . . ?
C34 C35 H35A 109.5 . . ?
H35 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C41 C36 C37 118.6(4) . . ?
C41 C36 P2 120.8(3) . . ?
C37 C36 P2 120.6(3) . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 C42 110.5(4) . . ?
C36 C37 C42 128.8(4) . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 C44 125.9(4) . . ?
C37 C38 C44 113.1(4) . . ?
C38 C39 C40 119.2(4) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C41 121.0(4) . . ?
C39 C40 C45 126.6(4) . . ?
C41 C40 C45 112.4(4) . . ?
C40 C41 C36 119.8(4) . . ?
C40 C41 C47 110.5(4) . . ?
C36 C41 C47 129.7(4) . . ?
C37 C42 C48 107.5(3) . . ?
C37 C42 C50 114.6(4) . . ?
C48 C42 C50 109.4(4) . . ?
C37 C42 C43 102.9(3) . . ?
C48 C42 C43 111.5(4) . . ?
C50 C42 C43 110.8(3) . . ?
C42 C43 C44 109.0(3) . . ?
C42 C43 H43 109.9 . . ?
C44 C43 H43 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
H43 C43 H43A 108.3 . . ?
C38 C44 C52 109.0(3) . . ?
C38 C44 C54 110.7(4) . . ?
C52 C44 C54 109.6(3) . . ?
C38 C44 C43 102.1(3) . . ?
C52 C44 C43 112.2(4) . . ?
C54 C44 C43 113.0(4) . . ?
C40 C45 C46 101.4(3) . . ?
C40 C45 C56 112.5(4) . . ?
C46 C45 C56 112.4(4) . . ?
C40 C45 C58 107.5(4) . . ?
C46 C45 C58 113.6(4) . . ?
C56 C45 C58 109.2(4) . . ?
C45 C46 C47 109.2(4) . . ?
C45 C46 H46 109.8 . . ?
C47 C46 H46 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
H46 C46 H46A 108.3 . . ?
C60 C47 C41 114.0(4) . . ?
C60 C47 C62 109.2(4) . . ?
C41 C47 C62 110.7(4) . . ?
C60 C47 C46 110.8(4) . . ?
C41 C47 C46 101.3(3) . . ?
C62 C47 C46 110.7(4) . . ?
C49 C48 C42 116.6(4) . . ?
C49 C48 H48 108.1 . . ?
C42 C48 H48 108.1 . . ?
C49 C48 H48A 108.1 . . ?
C42 C48 H48A 108.1 . . ?
H48 C48 H48A 107.3 . . ?
C48 C49 H49 109.5 . . ?
C48 C49 H49A 109.5 . . ?
H49 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C51 C50 C42 116.0(4) . . ?
C51 C50 H50 108.3 . . ?
C42 C50 H50 108.3 . . ?
C51 C50 H50A 108.3 . . ?
C42 C50 H50A 108.3 . . ?
H50 C50 H50A 107.4 . . ?
C50 C51 H51 109.5 . . ?
C50 C51 H51A 109.5 . . ?
H51 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C53 C52 C44 115.9(4) . . ?
C53 C52 H52 108.3 . . ?
C44 C52 H52 108.3 . . ?
C53 C52 H52A 108.3 . . ?
C44 C52 H52A 108.3 . . ?
H52 C52 H52A 107.4 . . ?
C52 C53 H53 109.5 . . ?
C52 C53 H53A 109.5 . . ?
H53 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C55 C54 C44 115.8(4) . . ?
C55 C54 H54 108.3 . . ?
C44 C54 H54 108.3 . . ?
C55 C54 H54A 108.3 . . ?
C44 C54 H54A 108.3 . . ?
H54 C54 H54A 107.4 . . ?
C54 C55 H55 109.5 . . ?
C54 C55 H55A 109.5 . . ?
H55 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C57 C56 C45 116.6(4) . . ?
C57 C56 H56 108.1 . . ?
C45 C56 H56 108.1 . . ?
C57 C56 H56A 108.1 . . ?
C45 C56 H56A 108.1 . . ?
H56 C56 H56A 107.3 . . ?
C56 C57 H57 109.5 . . ?
C56 C57 H57A 109.5 . . ?
H57 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C59 C58 C45 115.5(4) . . ?
C59 C58 H58 108.4 . . ?
C45 C58 H58 108.4 . . ?
C59 C58 H58A 108.4 . . ?
C45 C58 H58A 108.4 . . ?
H58 C58 H58A 107.5 . . ?
C58 C59 H59 109.5 . . ?
C58 C59 H59A 109.5 . . ?
H59 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C61 C60 C47 116.8(4) . . ?
C61 C60 H60 108.1 . . ?
C47 C60 H60 108.1 . . ?
C61 C60 H60A 108.1 . . ?
C47 C60 H60A 108.1 . . ?
H60 C60 H60A 107.3 . . ?
C60 C61 H61 109.5 . . ?
C60 C61 H61A 109.5 . . ?
H61 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C63 C62 C47 114.7(4) . . ?
C63 C62 H62 108.6 . . ?
C47 C62 H62 108.6 . . ?
C63 C62 H62A 108.6 . . ?
C47 C62 H62A 108.6 . . ?
H62 C62 H62A 107.6 . . ?
C62 C63 H63 109.5 . . ?
C62 C63 H63A 109.5 . . ?
H63 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C65 C64 P1 167.1(4) . . ?
C65 C64 Cu1 73.6(3) . . ?
P1 C64 Cu1 106.7(2) . . ?
C64 C65 C66 166.1(4) . . ?
C64 C65 Cu1 71.1(3) . . ?
C66 C65 Cu1 122.5(3) . . ?
C71 C66 C67 120.1(4) . . ?
C71 C66 C65 120.0(4) . . ?
C67 C66 C65 119.9(4) . . ?
C68 C67 C66 119.8(4) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C69 120.2(5) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 120.2(4) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 120.4(5) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C70 C71 C66 119.3(5) . . ?
C70 C71 H71 120.4 . . ?
C66 C71 H71 120.4 . . ?
N2 Cu2 C135 108.86(16) . . ?
N2 Cu2 C136 144.03(16) . . ?
C135 Cu2 C136 35.17(17) . . ?
N2 Cu2 P4 86.39(10) . . ?
C135 Cu2 P4 157.57(13) . . ?
C136 Cu2 P4 127.58(13) . . ?
C135 P3 C79 114.8(2) . . ?
C135 P3 C72 100.7(2) . . ?
C79 P3 C72 98.58(19) . . ?
C73 P4 C107 108.1(2) . . ?
C73 P4 Cu2 98.43(16) . . ?
C107 P4 Cu2 152.41(15) . . ?
C74 N2 C78 120.1(4) . . ?
C74 N2 Cu2 122.6(3) . . ?
C78 N2 Cu2 117.2(3) . . ?
C74 C72 P3 112.7(3) . . ?
C74 C72 H72 109.0 . . ?
P3 C72 H72 109.0 . . ?
C74 C72 H72A 109.0 . . ?
P3 C72 H72A 109.0 . . ?
H72 C72 H72A 107.8 . . ?
C78 C73 P4 120.2(3) . . ?
C78 C73 H73 119.9 . . ?
P4 C73 H73 119.9 . . ?
N2 C74 C75 121.5(4) . . ?
N2 C74 C72 118.3(4) . . ?
C75 C74 C72 120.3(4) . . ?
C76 C75 C74 119.5(4) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C75 C76 C77 119.1(4) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C78 C77 C76 119.3(4) . . ?
C78 C77 H77 120.4 . . ?
C76 C77 H77 120.4 . . ?
N2 C78 C77 120.5(4) . . ?
N2 C78 C73 117.7(4) . . ?
C77 C78 C73 121.8(4) . . ?
C80 C79 C84 118.4(4) . . ?
C80 C79 P3 110.7(3) . . ?
C84 C79 P3 130.2(3) . . ?
C81 C80 C79 119.6(4) . . ?
C81 C80 C85 109.5(4) . . ?
C79 C80 C85 130.9(4) . . ?
C82 C81 C80 121.4(4) . . ?
C82 C81 C87 124.9(4) . . ?
C80 C81 C87 113.6(4) . . ?
C83 C82 C81 119.1(4) . . ?
C83 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
C82 C83 C84 121.9(4) . . ?
C82 C83 C88 124.1(4) . . ?
C84 C83 C88 114.0(4) . . ?
C83 C84 C79 119.3(4) . . ?
C83 C84 C90 110.3(4) . . ?
C79 C84 C90 130.0(4) . . ?
C91 C85 C93 109.8(4) . . ?
C91 C85 C80 114.3(4) . . ?
C93 C85 C80 111.2(4) . . ?
C91 C85 C86 108.7(4) . . ?
C93 C85 C86 110.7(4) . . ?
C80 C85 C86 101.9(3) . . ?
C87 C86 C85 109.9(4) . . ?
C87 C86 H86 109.7 . . ?
C85 C86 H86 109.7 . . ?
C87 C86 H86A 109.7 . . ?
C85 C86 H86A 109.7 . . ?
H86 C86 H86A 108.2 . . ?
C81 C87 C86 101.3(3) . . ?
C81 C87 C95 112.9(4) . . ?
C86 C87 C95 112.6(4) . . ?
C81 C87 C97 108.1(4) . . ?
C86 C87 C97 112.9(4) . . ?
C95 C87 C97 108.8(4) . . ?
C83 C88 C101 111.3(4) . . ?
C83 C88 C89 102.0(4) . . ?
C101 C88 C89 113.5(4) . . ?
C83 C88 C99 108.9(4) . . ?
C101 C88 C99 109.5(4) . . ?
C89 C88 C99 111.4(4) . . ?
C88 C89 C90 110.5(4) . . ?
C88 C89 H89 109.5 . . ?
C90 C89 H89 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C90 C89 H89A 109.5 . . ?
H89 C89 H89A 108.1 . . ?
C105 C90 C84 113.9(4) . . ?
C105 C90 C103 110.5(4) . . ?
C84 C90 C103 109.7(4) . . ?
C105 C90 C89 109.6(4) . . ?
C84 C90 C89 102.8(4) . . ?
C103 C90 C89 110.1(4) . . ?
C92 C91 C85 114.9(4) . . ?
C92 C91 H91 108.6 . . ?
C85 C91 H91 108.6 . . ?
C92 C91 H91A 108.6 . . ?
C85 C91 H91A 108.6 . . ?
H91 C91 H91A 107.5 . . ?
C91 C92 H92 109.5 . . ?
C91 C92 H92A 109.5 . . ?
H92 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C94 C93 C85 115.8(4) . . ?
C94 C93 H93 108.3 . . ?
C85 C93 H93 108.3 . . ?
C94 C93 H93A 108.3 . . ?
C85 C93 H93A 108.3 . . ?
H93 C93 H93A 107.4 . . ?
C93 C94 H94 109.5 . . ?
C93 C94 H94A 109.5 . . ?
H94 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C96 C95 C87 117.2(4) . . ?
C96 C95 H95 108.0 . . ?
C87 C95 H95 108.0 . . ?
C96 C95 H95A 108.0 . . ?
C87 C95 H95A 108.0 . . ?
H95 C95 H95A 107.2 . . ?
C95 C96 H96 109.5 . . ?
C95 C96 H96A 109.5 . . ?
H96 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C98 C97 C87 116.2(4) . . ?
C98 C97 H97 108.2 . . ?
C87 C97 H97 108.2 . . ?
C98 C97 H97A 108.2 . . ?
C87 C97 H97A 108.2 . . ?
H97 C97 H97A 107.4 . . ?
C97 C98 H98 109.5 . . ?
C97 C98 H98A 109.5 . . ?
H98 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C100 C99 C88 115.5(4) . . ?
C100 C99 H99 108.4 . . ?
C88 C99 H99 108.4 . . ?
C100 C99 H99A 108.4 . . ?
C88 C99 H99A 108.4 . . ?
H99 C99 H99A 107.5 . . ?
C99 C100 H100 109.5 . . ?
C99 C100 H101 109.5 . . ?
H100 C100 H101 109.5 . . ?
C99 C100 H102 109.5 . . ?
H100 C100 H102 109.5 . . ?
H101 C100 H102 109.5 . . ?
C102 C101 C88 115.9(5) . . ?
C102 C101 H103 108.3 . . ?
C88 C101 H103 108.3 . . ?
C102 C101 H104 108.3 . . ?
C88 C101 H104 108.3 . . ?
H103 C101 H104 107.4 . . ?
C101 C102 H105 109.5 . . ?
C101 C102 H106 109.5 . . ?
H105 C102 H106 109.5 . . ?
C101 C102 H107 109.5 . . ?
H105 C102 H107 109.5 . . ?
H106 C102 H107 109.5 . . ?
C104 C103 C90 116.9(4) . . ?
C104 C103 H108 108.1 . . ?
C90 C103 H108 108.1 . . ?
C104 C103 H109 108.1 . . ?
C90 C103 H109 108.1 . . ?
H108 C103 H109 107.3 . . ?
C103 C104 H110 109.5 . . ?
C103 C104 H111 109.5 . . ?
H110 C104 H111 109.5 . . ?
C103 C104 H112 109.5 . . ?
H110 C104 H112 109.5 . . ?
H111 C104 H112 109.5 . . ?
C106 C105 C90 114.6(4) . . ?
C106 C105 H113 108.6 . . ?
C90 C105 H113 108.6 . . ?
C106 C105 H114 108.6 . . ?
C90 C105 H114 108.6 . . ?
H113 C105 H114 107.6 . . ?
C105 C106 H115 109.5 . . ?
C105 C106 H116 109.5 . . ?
H115 C106 H116 109.5 . . ?
C105 C106 H117 109.5 . . ?
H115 C106 H117 109.5 . . ?
H116 C106 H117 109.5 . . ?
C108 C107 C112 119.0(4) . . ?
C108 C107 P4 120.9(3) . . ?
C112 C107 P4 120.1(3) . . ?
C109 C108 C107 119.4(4) . . ?
C109 C108 C113 110.6(4) . . ?
C107 C108 C113 130.0(4) . . ?
C110 C109 C108 121.2(4) . . ?
C110 C109 C115 126.8(4) . . ?
C108 C109 C115 112.0(4) . . ?
C109 C110 C111 119.3(4) . . ?
C109 C110 H118 120.4 . . ?
C111 C110 H118 120.4 . . ?
C110 C111 C112 121.3(4) . . ?
C110 C111 C116 126.1(4) . . ?
C112 C111 C116 112.4(4) . . ?
C111 C112 C107 119.7(4) . . ?
C111 C112 C118 111.1(4) . . ?
C107 C112 C118 129.1(4) . . ?
C108 C113 C119 114.4(4) . . ?
C108 C113 C114 101.2(3) . . ?
C119 C113 C114 110.2(4) . . ?
C108 C113 C121 110.1(4) . . ?
C119 C113 C121 109.5(4) . . ?
C114 C113 C121 111.1(4) . . ?
C115 C114 C113 109.3(4) . . ?
C115 C114 H119 109.8 . . ?
C113 C114 H119 109.8 . . ?
C115 C114 H120 109.8 . . ?
C113 C114 H120 109.8 . . ?
H119 C114 H120 108.3 . . ?
C109 C115 C114 100.9(4) . . ?
C109 C115 C125 108.9(4) . . ?
C114 C115 C125 113.3(4) . . ?
C109 C115 C123 112.8(4) . . ?
C114 C115 C123 112.3(4) . . ?
C125 C115 C123 108.6(4) . . ?
C111 C116 C129 111.9(4) . . ?
C111 C116 C127 108.5(4) . . ?
C129 C116 C127 109.4(4) . . ?
C111 C116 C117 102.7(3) . . ?
C129 C116 C117 112.3(4) . . ?
C127 C116 C117 111.9(4) . . ?
C116 C117 C118 108.9(3) . . ?
C116 C117 H121 109.9 . . ?
C118 C117 H121 109.9 . . ?
C116 C117 H122 109.9 . . ?
C118 C117 H122 109.9 . . ?
H121 C117 H122 108.3 . . ?
C112 C118 C133 114.9(4) . . ?
C112 C118 C131 107.4(3) . . ?
C133 C118 C131 109.2(4) . . ?
C112 C118 C117 102.9(3) . . ?
C133 C118 C117 111.3(4) . . ?
C131 C118 C117 111.1(4) . . ?
C120 C119 C113 117.0(4) . . ?
C120 C119 H123 108.1 . . ?
C113 C119 H123 108.1 . . ?
C120 C119 H124 108.1 . . ?
C113 C119 H124 108.1 . . ?
H123 C119 H124 107.3 . . ?
C119 C120 H125 109.5 . . ?
C119 C120 H126 109.5 . . ?
H125 C120 H126 109.5 . . ?
C119 C120 H127 109.5 . . ?
H125 C120 H127 109.5 . . ?
H126 C120 H127 109.5 . . ?
C122 C121 C113 115.2(4) . . ?
C122 C121 H128 108.5 . . ?
C113 C121 H128 108.5 . . ?
C122 C121 H129 108.5 . . ?
C113 C121 H129 108.5 . . ?
H128 C121 H129 107.5 . . ?
C121 C122 H130 109.5 . . ?
C121 C122 H131 109.5 . . ?
H130 C122 H131 109.5 . . ?
C121 C122 H132 109.5 . . ?
H130 C122 H132 109.5 . . ?
H131 C122 H132 109.5 . . ?
C124 C123 C115 116.6(4) . . ?
C124 C123 H133 108.1 . . ?
C115 C123 H133 108.1 . . ?
C124 C123 H134 108.1 . . ?
C115 C123 H134 108.1 . . ?
H133 C123 H134 107.3 . . ?
C123 C124 H135 109.5 . . ?
C123 C124 H136 109.5 . . ?
H135 C124 H136 109.5 . . ?
C123 C124 H137 109.5 . . ?
H135 C124 H137 109.5 . . ?
H136 C124 H137 109.5 . . ?
C126 C125 C115 116.1(4) . . ?
C126 C125 H138 108.3 . . ?
C115 C125 H138 108.3 . . ?
C126 C125 H139 108.3 . . ?
C115 C125 H139 108.3 . . ?
H138 C125 H139 107.4 . . ?
C125 C126 H140 109.5 . . ?
C125 C126 H141 109.5 . . ?
H140 C126 H141 109.5 . . ?
C125 C126 H142 109.5 . . ?
H140 C126 H142 109.5 . . ?
H141 C126 H142 109.5 . . ?
C128 C127 C116 116.5(4) . . ?
C128 C127 H143 108.2 . . ?
C116 C127 H143 108.2 . . ?
C128 C127 H144 108.2 . . ?
C116 C127 H144 108.2 . . ?
H143 C127 H144 107.3 . . ?
C127 C128 H145 109.5 . . ?
C127 C128 H146 109.5 . . ?
H145 C128 H146 109.5 . . ?
C127 C128 H147 109.5 . . ?
H145 C128 H147 109.5 . . ?
H146 C128 H147 109.5 . . ?
C130 C129 C116 115.2(4) . . ?
C130 C129 H148 108.5 . . ?
C116 C129 H148 108.5 . . ?
C130 C129 H149 108.5 . . ?
C116 C129 H149 108.5 . . ?
H148 C129 H149 107.5 . . ?
C129 C130 H150 109.5 . . ?
C129 C130 H151 109.5 . . ?
H150 C130 H151 109.5 . . ?
C129 C130 H152 109.5 . . ?
H150 C130 H152 109.5 . . ?
H151 C130 H152 109.5 . . ?
C132 C131 C118 115.4(4) . . ?
C132 C131 H153 108.4 . . ?
C118 C131 H153 108.4 . . ?
C132 C131 H154 108.4 . . ?
C118 C131 H154 108.4 . . ?
H153 C131 H154 107.5 . . ?
C131 C132 H155 109.5 . . ?
C131 C132 H156 109.5 . . ?
H155 C132 H156 109.5 . . ?
C131 C132 H157 109.5 . . ?
H155 C132 H157 109.5 . . ?
H156 C132 H157 109.5 . . ?
C134 C133 C118 115.7(4) . . ?
C134 C133 H158 108.3 . . ?
C118 C133 H158 108.3 . . ?
C134 C133 H159 108.3 . . ?
C118 C133 H159 108.3 . . ?
H158 C133 H159 107.4 . . ?
C133 C134 H160 109.5 . . ?
C133 C134 H161 109.5 . . ?
H160 C134 H161 109.5 . . ?
C133 C134 H162 109.5 . . ?
H160 C134 H162 109.5 . . ?
H161 C134 H162 109.5 . . ?
C136 C135 P3 166.7(4) . . ?
C136 C135 Cu2 73.9(3) . . ?
P3 C135 Cu2 106.1(2) . . ?
C135 C136 C137 166.7(4) . . ?
C135 C136 Cu2 71.0(3) . . ?
C137 C136 Cu2 122.0(3) . . ?
C138 C137 C142 119.5(4) . . ?
C138 C137 C136 120.0(4) . . ?
C142 C137 C136 120.4(4) . . ?
C139 C138 C137 119.8(5) . . ?
C139 C138 H163 120.1 . . ?
C137 C138 H163 120.1 . . ?
C140 C139 C138 120.4(5) . . ?
C140 C139 H164 119.8 . . ?
C138 C139 H164 119.8 . . ?
C141 C140 C139 120.4(4) . . ?
C141 C140 H165 119.8 . . ?
C139 C140 H165 119.8 . . ?
C140 C141 C142 120.4(5) . . ?
C140 C141 H166 119.8 . . ?
C142 C141 H166 119.8 . . ?
C141 C142 C137 119.5(4) . . ?
C141 C142 H167 120.2 . . ?
C137 C142 H167 120.2 . . ?
F5A P5A F6A 178.7(7) . . ?
F5A P5A F1A 89.3(5) . . ?
F6A P5A F1A 89.8(5) . . ?
F5A P5A F2A 91.8(6) . . ?
F6A P5A F2A 89.1(5) . . ?
F1A P5A F2A 178.1(7) . . ?
F5A P5A F3A 91.0(7) . . ?
F6A P5A F3A 89.9(6) . . ?
F1A P5A F3A 90.7(7) . . ?
F2A P5A F3A 90.8(7) . . ?
F5A P5A F4A 88.8(6) . . ?
F6A P5A F4A 90.3(5) . . ?
F1A P5A F4A 90.5(6) . . ?
F2A P5A F4A 88.0(4) . . ?
F3A P5A F4A 178.8(8) . . ?
F5B P5B F1B 91.6(11) . . ?
F5B P5B F6B 177.6(12) . . ?
F1B P5B F6B 90.8(10) . . ?
F5B P5B F2B 88.8(9) . . ?
F1B P5B F2B 178.8(13) . . ?
F6B P5B F2B 88.8(9) . . ?
F5B P5B F3B 90.0(11) . . ?
F1B P5B F3B 91.0(11) . . ?
F6B P5B F3B 89.7(10) . . ?
F2B P5B F3B 90.1(11) . . ?
F5B P5B F4B 88.8(11) . . ?
F1B P5B F4B 90.5(10) . . ?
F6B P5B F4B 91.5(10) . . ?
F2B P5B F4B 88.4(9) . . ?
F3B P5B F4B 178.1(14) . . ?
F8A P6A F12A 90.3(7) . . ?
F8A P6A F10A 90.2(8) . . ?
F12A P6A F10A 89.6(7) . . ?
F8A P6A F11A 89.7(7) . . ?
F12A P6A F11A 179.3(9) . . ?
F10A P6A F11A 91.1(8) . . ?
F8A P6A F7A 177.3(8) . . ?
F12A P6A F7A 91.6(6) . . ?
F10A P6A F7A 91.8(8) . . ?
F11A P6A F7A 88.3(7) . . ?
F8A P6A F9A 90.4(8) . . ?
F12A P6A F9A 90.6(8) . . ?
F10A P6A F9A 179.4(10) . . ?
F11A P6A F9A 88.7(7) . . ?
F7A P6A F9A 87.6(6) . . ?
F12B P6B F8B 92.8(9) . . ?
F12B P6B F10B 90.2(9) . . ?
F8B P6B F10B 91.2(9) . . ?
F12B P6B F11B 175.8(11) . . ?
F8B P6B F11B 91.3(10) . . ?
F10B P6B F11B 90.3(10) . . ?
F12B P6B F7B 88.2(8) . . ?
F8B P6B F7B 177.9(11) . . ?
F10B P6B F7B 90.6(9) . . ?
F11B P6B F7B 87.7(8) . . ?
F12B P6B F9B 89.8(10) . . ?
F8B P6B F9B 89.7(9) . . ?
F10B P6B F9B 179.1(11) . . ?
F11B P6B F9B 89.6(10) . . ?
F7B P6B F9B 88.5(8) . . ?
C143 O1 C145 113.3(6) . . ?
C144 C143 O1 109.4(7) . . ?
C144 C143 H168 109.8 . . ?
O1 C143 H168 109.8 . . ?
C144 C143 H169 109.8 . . ?
O1 C143 H169 109.8 . . ?
H168 C143 H169 108.2 . . ?
C143 C144 H170 109.5 . . ?
C143 C144 H171 109.5 . . ?
H170 C144 H171 109.5 . . ?
C143 C144 H172 109.5 . . ?
H170 C144 H172 109.5 . . ?
H171 C144 H172 109.5 . . ?
C146 C145 O1 111.0(8) . . ?
C146 C145 H173 109.4 . . ?
O1 C145 H173 109.4 . . ?
C146 C145 H174 109.4 . . ?
O1 C145 H174 109.4 . . ?
H173 C145 H174 108.0 . . ?
C145 C146 H175 109.5 . . ?
C145 C146 H176 109.5 . . ?
H175 C146 H176 109.5 . . ?
C145 C146 H177 109.5 . . ?
H175 C146 H177 109.5 . . ?
H176 C146 H177 109.5 . . ?
C147 O2 C149 128.5(15) . . ?
O2 C147 C148 130.3(17) . . ?
O2 C147 H178 104.7 . . ?
C148 C147 H178 104.7 . . ?
O2 C147 H179 104.7 . . ?
C148 C147 H179 104.7 . . ?
H178 C147 H179 105.7 . . ?
C147 C148 H180 109.5 . . ?
C147 C148 H181 109.5 . . ?
H180 C148 H181 109.5 . . ?
C147 C148 H182 109.5 . . ?
H180 C148 H182 109.5 . . ?
H181 C148 H182 109.5 . . ?
C150 C149 O2 97.4(15) . . ?
C150 C149 H183 112.3 . . ?
O2 C149 H183 112.3 . . ?
C150 C149 H184 112.3 . . ?
O2 C149 H184 112.3 . . ?
H183 C149 H184 109.9 . . ?
C149 C150 H185 109.5 . . ?
C149 C150 H186 109.5 . . ?
H185 C150 H186 109.5 . . ?
C149 C150 H187 109.5 . . ?
H185 C150 H187 109.5 . . ?
H186 C150 H187 109.5 . . ?
C153 O3 C151 113.4(13) . . ?
O3 C151 C152 108.7(14) . . ?
O3 C151 H188 110.0 . . ?
C152 C151 H188 110.0 . . ?
O3 C151 H189 110.0 . . ?
C152 C151 H189 110.0 . . ?
H188 C151 H189 108.3 . . ?
C151 C152 H190 109.5 . . ?
C151 C152 H191 109.5 . . ?
H190 C152 H191 109.5 . . ?
C151 C152 H192 109.5 . . ?
H190 C152 H192 109.5 . . ?
H191 C152 H192 109.5 . . ?
O3 C153 C154 97.2(14) . . ?
O3 C153 H193 112.3 . . ?
C154 C153 H193 112.3 . . ?
O3 C153 H194 112.3 . . ?
C154 C153 H194 112.3 . . ?
H193 C153 H194 109.9 . . ?
C153 C154 H195 109.5 . . ?
C153 C154 H196 109.5 . . ?
H195 C154 H196 109.5 . . ?
C153 C154 H197 109.5 . . ?
H195 C154 H197 109.5 . . ?
H196 C154 H197 109.5 . . ?
C155 O4 C157 100.3(12) . . ?
O4 C155 C156 104.2(17) . . ?
O4 C155 H198 110.9 . . ?
C156 C155 H198 110.9 . . ?
O4 C155 H199 110.9 . . ?
C156 C155 H199 110.9 . . ?
H198 C155 H199 108.9 . . ?
C155 C156 H200 109.5 . . ?
C155 C156 H201 109.5 . . ?
H200 C156 H201 109.5 . . ?
C155 C156 H202 109.5 . . ?
H200 C156 H202 109.5 . . ?
H201 C156 H202 109.5 . . ?
O4 C157 C158 93.7(14) . . ?
O4 C157 H203 113.0 . . ?
C158 C157 H203 113.0 . . ?
O4 C157 H204 113.0 . . ?
C158 C157 H204 113.0 . . ?
H203 C157 H204 110.4 . . ?
C157 C158 H205 109.5 . . ?
C157 C158 H206 109.5 . . ?
H205 C158 H206 109.5 . . ?
C157 C158 H207 109.5 . . ?
H205 C158 H207 109.5 . . ?
H206 C158 H207 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
C64 P1 C1 C3 84.6(3) . . . . ?
C8 P1 C1 C3 -158.7(3) . . . . ?
C36 P2 C2 C7 174.0(3) . . . . ?
Cu1 P2 C2 C7 2.1(4) . . . . ?
C7 N1 C3 C4 3.5(6) . . . . ?
Cu1 N1 C3 C4 -177.3(3) . . . . ?
C7 N1 C3 C1 -176.1(4) . . . . ?
Cu1 N1 C3 C1 3.1(5) . . . . ?
P1 C1 C3 N1 -57.0(5) . . . . ?
P1 C1 C3 C4 123.4(4) . . . . ?
N1 C3 C4 C5 -1.4(7) . . . . ?
C1 C3 C4 C5 178.2(5) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C3 N1 C7 C6 -4.4(6) . . . . ?
Cu1 N1 C7 C6 176.4(3) . . . . ?
C3 N1 C7 C2 179.0(4) . . . . ?
Cu1 N1 C7 C2 -0.3(5) . . . . ?
C5 C6 C7 N1 3.1(7) . . . . ?
C5 C6 C7 C2 179.6(4) . . . . ?
P2 C2 C7 N1 -1.5(5) . . . . ?
P2 C2 C7 C6 -178.1(4) . . . . ?
C64 P1 C8 C13 -154.3(3) . . . . ?
C1 P1 C8 C13 100.4(3) . . . . ?
C64 P1 C8 C9 37.3(5) . . . . ?
C1 P1 C8 C9 -67.9(4) . . . . ?
C13 C8 C9 C10 -8.2(6) . . . . ?
P1 C8 C9 C10 159.6(4) . . . . ?
C13 C8 C9 C14 161.8(4) . . . . ?
P1 C8 C9 C14 -30.3(7) . . . . ?
C8 C9 C10 C11 5.4(7) . . . . ?
C14 C9 C10 C11 -166.6(4) . . . . ?
C8 C9 C10 C16 -174.5(4) . . . . ?
C14 C9 C10 C16 13.5(5) . . . . ?
C9 C10 C11 C12 1.2(7) . . . . ?
C16 C10 C11 C12 -178.9(4) . . . . ?
C10 C11 C12 C13 -4.8(7) . . . . ?
C10 C11 C12 C17 177.4(4) . . . . ?
C11 C12 C13 C8 1.7(6) . . . . ?
C17 C12 C13 C8 179.7(4) . . . . ?
C11 C12 C13 C19 -177.8(4) . . . . ?
C17 C12 C13 C19 0.2(5) . . . . ?
C9 C8 C13 C12 4.8(6) . . . . ?
P1 C8 C13 C12 -165.1(3) . . . . ?
C9 C8 C13 C19 -175.8(4) . . . . ?
P1 C8 C13 C19 14.3(6) . . . . ?
C10 C9 C14 C22 -121.3(4) . . . . ?
C8 C9 C14 C22 67.8(6) . . . . ?
C10 C9 C14 C20 114.0(4) . . . . ?
C8 C9 C14 C20 -56.9(6) . . . . ?
C10 C9 C14 C15 -2.2(5) . . . . ?
C8 C9 C14 C15 -173.1(4) . . . . ?
C22 C14 C15 C16 113.3(4) . . . . ?
C20 C14 C15 C16 -125.1(4) . . . . ?
C9 C14 C15 C16 -9.4(5) . . . . ?
C11 C10 C16 C15 161.6(4) . . . . ?
C9 C10 C16 C15 -18.5(5) . . . . ?
C11 C10 C16 C24 42.2(7) . . . . ?
C9 C10 C16 C24 -137.9(4) . . . . ?
C11 C10 C16 C26 -82.7(6) . . . . ?
C9 C10 C16 C26 97.2(5) . . . . ?
C14 C15 C16 C10 16.3(5) . . . . ?
C14 C15 C16 C24 135.2(4) . . . . ?
C14 C15 C16 C26 -100.1(5) . . . . ?
C11 C12 C17 C28 -50.0(6) . . . . ?
C13 C12 C17 C28 132.1(4) . . . . ?
C11 C12 C17 C30 71.0(5) . . . . ?
C13 C12 C17 C30 -107.0(4) . . . . ?
C11 C12 C17 C18 -171.0(4) . . . . ?
C13 C12 C17 C18 11.0(5) . . . . ?
C12 C17 C18 C19 -18.0(5) . . . . ?
C28 C17 C18 C19 -138.5(4) . . . . ?
C30 C17 C18 C19 97.4(4) . . . . ?
C17 C18 C19 C32 138.8(4) . . . . ?
C17 C18 C19 C34 -99.4(4) . . . . ?
C17 C18 C19 C13 18.2(5) . . . . ?
C12 C13 C19 C32 -128.0(4) . . . . ?
C8 C13 C19 C32 52.6(6) . . . . ?
C12 C13 C19 C34 106.0(4) . . . . ?
C8 C13 C19 C34 -73.4(6) . . . . ?
C12 C13 C19 C18 -11.2(5) . . . . ?
C8 C13 C19 C18 169.4(4) . . . . ?
C22 C14 C20 C21 -175.7(4) . . . . ?
C9 C14 C20 C21 -48.6(5) . . . . ?
C15 C14 C20 C21 63.3(5) . . . . ?
C20 C14 C22 C23 -53.0(5) . . . . ?
C9 C14 C22 C23 -176.7(4) . . . . ?
C15 C14 C22 C23 68.0(5) . . . . ?
C10 C16 C24 C25 176.8(5) . . . . ?
C15 C16 C24 C25 63.9(6) . . . . ?
C26 C16 C24 C25 -59.3(6) . . . . ?
C10 C16 C26 C27 69.2(6) . . . . ?
C15 C16 C26 C27 179.8(5) . . . . ?
C24 C16 C26 C27 -55.3(6) . . . . ?
C12 C17 C28 C29 -51.9(6) . . . . ?
C30 C17 C28 C29 -172.3(4) . . . . ?
C18 C17 C28 C29 62.1(5) . . . . ?
C12 C17 C30 C31 -176.8(4) . . . . ?
C28 C17 C30 C31 -54.0(5) . . . . ?
C18 C17 C30 C31 72.3(5) . . . . ?
C34 C19 C32 C33 164.6(4) . . . . ?
C18 C19 C32 C33 -73.8(5) . . . . ?
C13 C19 C32 C33 38.6(6) . . . . ?
C32 C19 C34 C35 57.8(5) . . . . ?
C18 C19 C34 C35 -62.8(5) . . . . ?
C13 C19 C34 C35 -174.4(4) . . . . ?
C2 P2 C36 C41 -77.3(4) . . . . ?
Cu1 P2 C36 C41 85.1(5) . . . . ?
C2 P2 C36 C37 104.0(4) . . . . ?
Cu1 P2 C36 C37 -93.6(4) . . . . ?
C41 C36 C37 C38 2.4(6) . . . . ?
P2 C36 C37 C38 -178.9(3) . . . . ?
C41 C36 C37 C42 -171.9(4) . . . . ?
P2 C36 C37 C42 6.9(6) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C42 C37 C38 C39 174.7(4) . . . . ?
C36 C37 C38 C44 -179.4(4) . . . . ?
C42 C37 C38 C44 -4.2(5) . . . . ?
C37 C38 C39 C40 -1.2(7) . . . . ?
C44 C38 C39 C40 177.5(4) . . . . ?
C38 C39 C40 C41 1.1(7) . . . . ?
C38 C39 C40 C45 179.8(4) . . . . ?
C39 C40 C41 C36 0.8(6) . . . . ?
C45 C40 C41 C36 -178.1(4) . . . . ?
C39 C40 C41 C47 -179.4(4) . . . . ?
C45 C40 C41 C47 1.7(5) . . . . ?
C37 C36 C41 C40 -2.5(6) . . . . ?
P2 C36 C41 C40 178.8(3) . . . . ?
C37 C36 C41 C47 177.8(4) . . . . ?
P2 C36 C41 C47 -0.9(6) . . . . ?
C38 C37 C42 C48 -105.6(4) . . . . ?
C36 C37 C42 C48 69.1(5) . . . . ?
C38 C37 C42 C50 132.6(4) . . . . ?
C36 C37 C42 C50 -52.7(6) . . . . ?
C38 C37 C42 C43 12.2(5) . . . . ?
C36 C37 C42 C43 -173.1(4) . . . . ?
C37 C42 C43 C44 -15.7(5) . . . . ?
C48 C42 C43 C44 99.3(4) . . . . ?
C50 C42 C43 C44 -138.6(4) . . . . ?
C39 C38 C44 C52 -65.6(5) . . . . ?
C37 C38 C44 C52 113.2(4) . . . . ?
C39 C38 C44 C54 54.9(6) . . . . ?
C37 C38 C44 C54 -126.3(4) . . . . ?
C39 C38 C44 C43 175.5(4) . . . . ?
C37 C38 C44 C43 -5.7(5) . . . . ?
C42 C43 C44 C38 13.3(4) . . . . ?
C42 C43 C44 C52 -103.3(4) . . . . ?
C42 C43 C44 C54 132.2(4) . . . . ?
C39 C40 C45 C46 166.2(4) . . . . ?
C41 C40 C45 C46 -14.9(5) . . . . ?
C39 C40 C45 C56 46.0(6) . . . . ?
C41 C40 C45 C56 -135.2(4) . . . . ?
C39 C40 C45 C58 -74.3(6) . . . . ?
C41 C40 C45 C58 104.5(4) . . . . ?
C40 C45 C46 C47 22.6(5) . . . . ?
C56 C45 C46 C47 142.9(4) . . . . ?
C58 C45 C46 C47 -92.4(5) . . . . ?
C40 C41 C47 C60 131.3(4) . . . . ?
C36 C41 C47 C60 -49.0(6) . . . . ?
C40 C41 C47 C62 -105.1(4) . . . . ?
C36 C41 C47 C62 74.7(6) . . . . ?
C40 C41 C47 C46 12.3(5) . . . . ?
C36 C41 C47 C46 -168.0(4) . . . . ?
C45 C46 C47 C60 -143.1(4) . . . . ?
C45 C46 C47 C41 -21.7(5) . . . . ?
C45 C46 C47 C62 95.6(4) . . . . ?
C37 C42 C48 C49 -178.3(4) . . . . ?
C50 C42 C48 C49 -53.3(5) . . . . ?
C43 C42 C48 C49 69.6(5) . . . . ?
C37 C42 C50 C51 -49.1(5) . . . . ?
C48 C42 C50 C51 -169.9(4) . . . . ?
C43 C42 C50 C51 66.9(5) . . . . ?
C38 C44 C52 C53 -178.1(4) . . . . ?
C54 C44 C52 C53 60.7(5) . . . . ?
C43 C44 C52 C53 -65.7(5) . . . . ?
C38 C44 C54 C55 49.6(5) . . . . ?
C52 C44 C54 C55 169.9(4) . . . . ?
C43 C44 C54 C55 -64.2(5) . . . . ?
C40 C45 C56 C57 50.8(6) . . . . ?
C46 C45 C56 C57 -62.8(5) . . . . ?
C58 C45 C56 C57 170.1(4) . . . . ?
C40 C45 C58 C59 -176.8(4) . . . . ?
C46 C45 C58 C59 -65.5(6) . . . . ?
C56 C45 C58 C59 60.9(6) . . . . ?
C41 C47 C60 C61 -43.1(6) . . . . ?
C62 C47 C60 C61 -167.5(4) . . . . ?
C46 C47 C60 C61 70.3(5) . . . . ?
C60 C47 C62 C63 -64.0(5) . . . . ?
C41 C47 C62 C63 169.7(4) . . . . ?
C46 C47 C62 C63 58.3(5) . . . . ?
C8 P1 C64 C65 117.9(17) . . . . ?
C1 P1 C64 C65 -139.4(17) . . . . ?
C8 P1 C64 Cu1 -152.53(19) . . . . ?
C1 P1 C64 Cu1 -49.8(2) . . . . ?
P1 C64 C65 C66 -96(2) . . . . ?
Cu1 C64 C65 C66 170.3(19) . . . . ?
P1 C64 C65 Cu1 93.5(17) . . . . ?
C64 C65 C66 C71 76(2) . . . . ?
Cu1 C65 C66 C71 -115.1(4) . . . . ?
C64 C65 C66 C67 -103.5(19) . . . . ?
Cu1 C65 C66 C67 65.6(5) . . . . ?
C71 C66 C67 C68 -1.6(7) . . . . ?
C65 C66 C67 C68 177.7(4) . . . . ?
C66 C67 C68 C69 1.2(7) . . . . ?
C67 C68 C69 C70 0.1(7) . . . . ?
C68 C69 C70 C71 -1.0(7) . . . . ?
C69 C70 C71 C66 0.5(7) . . . . ?
C67 C66 C71 C70 0.8(7) . . . . ?
C65 C66 C71 C70 -178.5(4) . . . . ?
C135 P3 C72 C74 -85.4(3) . . . . ?
C79 P3 C72 C74 157.2(3) . . . . ?
C107 P4 C73 C78 -174.3(3) . . . . ?
Cu2 P4 C73 C78 -1.8(4) . . . . ?
C78 N2 C74 C75 -2.6(6) . . . . ?
Cu2 N2 C74 C75 177.6(3) . . . . ?
C78 N2 C74 C72 176.6(4) . . . . ?
Cu2 N2 C74 C72 -3.3(5) . . . . ?
P3 C72 C74 N2 57.1(5) . . . . ?
P3 C72 C74 C75 -123.7(4) . . . . ?
N2 C74 C75 C76 1.2(7) . . . . ?
C72 C74 C75 C76 -178.0(5) . . . . ?
C74 C75 C76 C77 1.1(8) . . . . ?
C75 C76 C77 C78 -1.8(8) . . . . ?
C74 N2 C78 C77 1.8(6) . . . . ?
Cu2 N2 C78 C77 -178.3(3) . . . . ?
C74 N2 C78 C73 -178.9(4) . . . . ?
Cu2 N2 C78 C73 1.0(5) . . . . ?
C76 C77 C78 N2 0.4(7) . . . . ?
C76 C77 C78 C73 -178.9(4) . . . . ?
P4 C73 C78 N2 0.8(6) . . . . ?
P4 C73 C78 C77 -179.9(4) . . . . ?
C135 P3 C79 C80 154.7(3) . . . . ?
C72 P3 C79 C80 -99.2(3) . . . . ?
C135 P3 C79 C84 -35.0(5) . . . . ?
C72 P3 C79 C84 71.0(4) . . . . ?
C84 C79 C80 C81 -4.5(6) . . . . ?
P3 C79 C80 C81 167.0(3) . . . . ?
C84 C79 C80 C85 174.2(4) . . . . ?
P3 C79 C80 C85 -14.3(6) . . . . ?
C79 C80 C81 C82 0.2(7) . . . . ?
C85 C80 C81 C82 -178.8(4) . . . . ?
C79 C80 C81 C87 -178.9(4) . . . . ?
C85 C80 C81 C87 2.1(5) . . . . ?
C80 C81 C82 C83 4.1(7) . . . . ?
C87 C81 C82 C83 -176.9(4) . . . . ?
C81 C82 C83 C84 -4.0(7) . . . . ?
C81 C82 C83 C88 174.6(4) . . . . ?
C82 C83 C84 C79 -0.4(7) . . . . ?
C88 C83 C84 C79 -179.1(4) . . . . ?
C82 C83 C84 C90 173.4(4) . . . . ?
C88 C83 C84 C90 -5.3(6) . . . . ?
C80 C79 C84 C83 4.6(6) . . . . ?
P3 C79 C84 C83 -165.0(4) . . . . ?
C80 C79 C84 C90 -167.8(4) . . . . ?
P3 C79 C84 C90 22.6(7) . . . . ?
C81 C80 C85 C91 126.8(4) . . . . ?
C79 C80 C85 C91 -52.0(6) . . . . ?
C81 C80 C85 C93 -108.1(4) . . . . ?
C79 C80 C85 C93 73.1(6) . . . . ?
C81 C80 C85 C86 9.8(5) . . . . ?
C79 C80 C85 C86 -169.0(5) . . . . ?
C91 C85 C86 C87 -139.4(4) . . . . ?
C93 C85 C86 C87 99.9(4) . . . . ?
C80 C85 C86 C87 -18.3(5) . . . . ?
C82 C81 C87 C86 167.7(4) . . . . ?
C80 C81 C87 C86 -13.2(5) . . . . ?
C82 C81 C87 C95 47.0(6) . . . . ?
C80 C81 C87 C95 -134.0(4) . . . . ?
C82 C81 C87 C97 -73.4(6) . . . . ?
C80 C81 C87 C97 105.6(4) . . . . ?
C85 C86 C87 C81 19.3(5) . . . . ?
C85 C86 C87 C95 140.2(4) . . . . ?
C85 C86 C87 C97 -96.0(5) . . . . ?
C82 C83 C88 C101 62.8(6) . . . . ?
C84 C83 C88 C101 -118.5(5) . . . . ?
C82 C83 C88 C89 -175.8(5) . . . . ?
C84 C83 C88 C89 2.9(5) . . . . ?
C82 C83 C88 C99 -58.0(6) . . . . ?
C84 C83 C88 C99 120.7(4) . . . . ?
C83 C88 C89 C90 0.6(5) . . . . ?
C101 C88 C89 C90 120.5(5) . . . . ?
C99 C88 C89 C90 -115.5(4) . . . . ?
C83 C84 C90 C105 123.6(4) . . . . ?
C79 C84 C90 C105 -63.5(6) . . . . ?
C83 C84 C90 C103 -112.0(4) . . . . ?
C79 C84 C90 C103 61.0(6) . . . . ?
C83 C84 C90 C89 5.1(5) . . . . ?
C79 C84 C90 C89 178.1(5) . . . . ?
C88 C89 C90 C105 -124.8(4) . . . . ?
C88 C89 C90 C84 -3.4(5) . . . . ?
C88 C89 C90 C103 113.5(4) . . . . ?
C93 C85 C91 C92 -165.2(4) . . . . ?
C80 C85 C91 C92 -39.4(5) . . . . ?
C86 C85 C91 C92 73.6(5) . . . . ?
C91 C85 C93 C94 -56.7(5) . . . . ?
C80 C85 C93 C94 175.7(4) . . . . ?
C86 C85 C93 C94 63.3(5) . . . . ?
C81 C87 C95 C96 42.0(6) . . . . ?
C86 C87 C95 C96 -72.1(6) . . . . ?
C97 C87 C95 C96 162.0(5) . . . . ?
C81 C87 C97 C98 178.6(4) . . . . ?
C86 C87 C97 C98 -70.1(6) . . . . ?
C95 C87 C97 C98 55.7(6) . . . . ?
C83 C88 C99 C100 -178.7(4) . . . . ?
C101 C88 C99 C100 59.3(6) . . . . ?
C89 C88 C99 C100 -67.0(6) . . . . ?
C83 C88 C101 C102 51.8(7) . . . . ?
C89 C88 C101 C102 -62.6(6) . . . . ?
C99 C88 C101 C102 172.3(5) . . . . ?
C105 C90 C103 C104 176.9(4) . . . . ?
C84 C90 C103 C104 50.5(5) . . . . ?
C89 C90 C103 C104 -61.9(5) . . . . ?
C84 C90 C105 C106 -179.6(4) . . . . ?
C103 C90 C105 C106 56.4(5) . . . . ?
C89 C90 C105 C106 -65.1(5) . . . . ?
C73 P4 C107 C108 77.8(4) . . . . ?
Cu2 P4 C107 C108 -85.9(5) . . . . ?
C73 P4 C107 C112 -104.0(4) . . . . ?
Cu2 P4 C107 C112 92.3(4) . . . . ?
C112 C107 C108 C109 3.4(6) . . . . ?
P4 C107 C108 C109 -178.4(3) . . . . ?
C112 C107 C108 C113 -175.9(4) . . . . ?
P4 C107 C108 C113 2.4(7) . . . . ?
C107 C108 C109 C110 -0.4(7) . . . . ?
C113 C108 C109 C110 179.0(4) . . . . ?
C107 C108 C109 C115 179.1(4) . . . . ?
C113 C108 C109 C115 -1.5(5) . . . . ?
C108 C109 C110 C111 -1.8(7) . . . . ?
C115 C109 C110 C111 178.8(4) . . . . ?
C109 C110 C111 C112 1.0(7) . . . . ?
C109 C110 C111 C116 -175.0(4) . . . . ?
C110 C111 C112 C107 2.0(7) . . . . ?
C116 C111 C112 C107 178.5(4) . . . . ?
C110 C111 C112 C118 -173.5(4) . . . . ?
C116 C111 C112 C118 3.0(5) . . . . ?
C108 C107 C112 C111 -4.2(6) . . . . ?
P4 C107 C112 C111 177.6(3) . . . . ?
C108 C107 C112 C118 170.4(4) . . . . ?
P4 C107 C112 C118 -7.8(6) . . . . ?
C109 C108 C113 C119 -131.7(4) . . . . ?
C107 C108 C113 C119 47.6(6) . . . . ?
C109 C108 C113 C114 -13.3(5) . . . . ?
C107 C108 C113 C114 166.1(4) . . . . ?
C109 C108 C113 C121 104.4(4) . . . . ?
C107 C108 C113 C121 -76.3(6) . . . . ?
C108 C113 C114 C115 23.3(5) . . . . ?
C119 C113 C114 C115 144.8(4) . . . . ?
C121 C113 C114 C115 -93.6(4) . . . . ?
C110 C109 C115 C114 -164.9(4) . . . . ?
C108 C109 C115 C114 15.6(5) . . . . ?
C110 C109 C115 C125 75.7(6) . . . . ?
C108 C109 C115 C125 -103.8(4) . . . . ?
C110 C109 C115 C123 -44.9(6) . . . . ?
C108 C109 C115 C123 135.6(4) . . . . ?
C113 C114 C115 C109 -24.0(5) . . . . ?
C113 C114 C115 C125 92.2(5) . . . . ?
C113 C114 C115 C123 -144.3(4) . . . . ?
C110 C111 C116 C129 -57.0(6) . . . . ?
C112 C111 C116 C129 126.7(4) . . . . ?
C110 C111 C116 C127 63.7(6) . . . . ?
C112 C111 C116 C127 -112.6(4) . . . . ?
C110 C111 C116 C117 -177.6(4) . . . . ?
C112 C111 C116 C117 6.1(5) . . . . ?
C111 C116 C117 C118 -12.6(5) . . . . ?
C129 C116 C117 C118 -133.0(4) . . . . ?
C127 C116 C117 C118 103.5(4) . . . . ?
C111 C112 C118 C133 -131.7(4) . . . . ?
C107 C112 C118 C133 53.3(6) . . . . ?
C111 C112 C118 C131 106.6(4) . . . . ?
C107 C112 C118 C131 -68.4(6) . . . . ?
C111 C112 C118 C117 -10.6(5) . . . . ?
C107 C112 C118 C117 174.4(4) . . . . ?
C116 C117 C118 C112 14.3(5) . . . . ?
C116 C117 C118 C133 137.7(4) . . . . ?
C116 C117 C118 C131 -100.4(4) . . . . ?
C108 C113 C119 C120 44.8(6) . . . . ?
C114 C113 C119 C120 -68.5(5) . . . . ?
C121 C113 C119 C120 169.0(4) . . . . ?
C108 C113 C121 C122 -165.9(4) . . . . ?
C119 C113 C121 C122 67.4(5) . . . . ?
C114 C113 C121 C122 -54.6(5) . . . . ?
C109 C115 C123 C124 -50.7(6) . . . . ?
C114 C115 C123 C124 62.4(6) . . . . ?
C125 C115 C123 C124 -171.5(4) . . . . ?
C109 C115 C125 C126 173.4(4) . . . . ?
C114 C115 C125 C126 62.0(6) . . . . ?
C123 C115 C125 C126 -63.5(5) . . . . ?
C111 C116 C127 C128 -179.3(4) . . . . ?
C129 C116 C127 C128 -57.0(6) . . . . ?
C117 C116 C127 C128 68.1(5) . . . . ?
C111 C116 C129 C130 -50.0(5) . . . . ?
C127 C116 C129 C130 -170.2(4) . . . . ?
C117 C116 C129 C130 64.9(5) . . . . ?
C112 C118 C131 C132 177.7(4) . . . . ?
C133 C118 C131 C132 52.6(5) . . . . ?
C117 C118 C131 C132 -70.5(5) . . . . ?
C112 C118 C133 C134 48.9(5) . . . . ?
C131 C118 C133 C134 169.6(4) . . . . ?
C117 C118 C133 C134 -67.5(5) . . . . ?
C79 P3 C135 C136 -116.4(16) . . . . ?
C72 P3 C135 C136 138.9(17) . . . . ?
C79 P3 C135 Cu2 155.68(19) . . . . ?
C72 P3 C135 Cu2 50.9(2) . . . . ?
P3 C135 C136 C137 100(2) . . . . ?
Cu2 C135 C136 C137 -168(2) . . . . ?
P3 C135 C136 Cu2 -91.8(17) . . . . ?
C135 C136 C137 C138 -80(2) . . . . ?
Cu2 C136 C137 C138 113.2(4) . . . . ?
C135 C136 C137 C142 99(2) . . . . ?
Cu2 C136 C137 C142 -67.6(5) . . . . ?
C142 C137 C138 C139 -0.8(7) . . . . ?
C136 C137 C138 C139 178.4(4) . . . . ?
C137 C138 C139 C140 0.0(7) . . . . ?
C138 C139 C140 C141 0.6(7) . . . . ?
C139 C140 C141 C142 -0.4(7) . . . . ?
C140 C141 C142 C137 -0.4(7) . . . . ?
C138 C137 C142 C141 1.0(7) . . . . ?
C136 C137 C142 C141 -178.2(4) . . . . ?
C145 O1 C143 C144 174.6(7) . . . . ?
C143 O1 C145 C146 -177.4(7) . . . . ?
C149 O2 C147 C148 -163.8(16) . . . . ?
C147 O2 C149 C150 -168.1(17) . . . . ?
C153 O3 C151 C152 166.9(18) . . . . ?
C151 O3 C153 C154 -177.4(18) . . . . ?
C157 O4 C155 C156 169.0(19) . . . . ?
C155 O4 C157 C158 -171(3) . . . . ?

_refine_diff_density_max         1.308
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.082

