# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_woj056_150k
_database_code_depnum_ccdc_archive 'CCDC 2171124'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jannika.woehler@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H56 Cu N2 O P2, F6 P'
_chemical_formula_sum            'C57 H56 Cu F6 N2 O P3'
_chemical_formula_weight         1055.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4311(3)
_cell_length_b                   15.1404(3)
_cell_length_c                   20.4627(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.268(2)
_cell_angle_gamma                90
_cell_volume                     5066.01(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    97538
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.75
_cell_measurement_theta_min      3.72
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.2373
_exptl_absorpt_correction_T_min  0.1828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 19 -13 0.0751
30 -13 4 0.0711
15 -1 -12 0.0769
4 15 8 0.0966
-30 -19 9 0.0487
-30 19 10 0.0455

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43735
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.373
_diffrn_reflns_theta_min         3.718
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9355
_reflns_number_total             9442
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00154(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9442
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²+5.6157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          
;
a buthyl substituent is disordered over two orientations with occupancy 70/30.
SADI and EADP restraints were used.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C13
 1.52 with sigma of 0.005
 C16-C15 \\sim C19-C15 \\sim C17-C16 \\sim C20-C19 \\sim C20-C21 \\sim C18-C17
 with sigma of 0.02
 C21-C20 \\sim C18-C17 \\sim C17-C16 \\sim C20-C19 \\sim C16-C15 \\sim C19-C15
\\sim C14-C13 \\sim C13-C12
 \\sim C12-C11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C17) = Uanis(C21) = Uanis(C19) = Uanis(C20) = Uanis(C18)
4. Others
 Fixed Sof: H15A(0.7) H15B(0.7) H15C(0.3) H15D(0.3) C16(0.7) H16A(0.7)
 H16B(0.7) C17(0.7) H17A(0.7) H17B(0.7) C21(0.3) H21A(0.3) H21B(0.3) H21C(0.3)
 C19(0.3) H19A(0.3) H19B(0.3) C20(0.3) H20A(0.3) H20B(0.3) C18(0.7) H18A(0.7)
 H18B(0.7) H18C(0.7)
5.a Riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B,H14C)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C15(H15C,H15D), C12(H12A,H12B), C16(H16A,
 H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B)
5.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C39(H39), C50(H50), C56(H56), C29(H29), C42(H42), C60(H60),
 C23(H23), C38(H38), C43(H43), C37(H37), C30(H30), C54(H54), C33(H33), C51(H51),
  C31(H31), C24(H24), C25(H25), C58(H58), C59(H59), C53(H53), C27(H27),
 C52(H52), C57(H57), C7(H7), C26(H26), C9(H9), C32(H32), C2(H2), C4(H4), C8(H8),
  C3(H3)
5.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C21(H21A,H21B,H21C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74977(2) 0.69071(2) 0.35892(2) 0.02345(12) Uani 1 1 d . . . . .
P1 P 0.71053(3) 0.83313(3) 0.32786(3) 0.02368(14) Uani 1 1 d . . . . .
P2 P 0.76196(3) 0.60193(4) 0.27136(3) 0.02345(14) Uani 1 1 d . . . . .
P3 P 1.18574(4) 0.73254(4) 0.41339(3) 0.03612(17) Uani 1 1 d . . . . .
F1 F 1.11272(10) 0.80152(11) 0.38495(9) 0.0459(4) Uani 1 1 d . . . . .
F4 F 1.24957(10) 0.80843(11) 0.41446(10) 0.0508(4) Uani 1 1 d . . . . .
O1 O 0.64086(9) 0.73500(10) 0.20165(8) 0.0271(3) Uani 1 1 d . . . . .
F6 F 1.17661(11) 0.70826(11) 0.33521(9) 0.0496(4) Uani 1 1 d . . . . .
F3 F 1.12149(12) 0.65598(12) 0.41192(11) 0.0612(5) Uani 1 1 d . . . . .
F2 F 1.19431(14) 0.75645(13) 0.49138(9) 0.0630(5) Uani 1 1 d . . . . .
F5 F 1.25873(12) 0.66331(13) 0.44046(12) 0.0722(6) Uani 1 1 d . . . . .
N2 N 0.84854(12) 0.66777(13) 0.45272(9) 0.0279(4) Uani 1 1 d . . . . .
N1 N 0.69072(12) 0.62064(13) 0.41714(10) 0.0294(4) Uani 1 1 d . . . . .
C55 C 0.83019(13) 0.64436(15) 0.22822(12) 0.0287(5) Uani 1 1 d . . . . .
C34 C 0.60529(14) 0.84524(15) 0.26717(12) 0.0277(5) Uani 1 1 d . . . . .
C46 C 0.61284(13) 0.65286(15) 0.17299(11) 0.0251(4) Uani 1 1 d . . . . .
C35 C 0.58099(13) 0.79097(15) 0.20848(12) 0.0268(4) Uani 1 1 d . . . . .
C44 C 0.64033(14) 0.49906(15) 0.16976(12) 0.0297(5) Uani 1 1 d . . . . .
H44 H 0.675229 0.449333 0.184993 0.036 Uiso 1 1 calc R U . . .
C45 C 0.66614(13) 0.58211(15) 0.19883(11) 0.0249(4) Uani 1 1 d . . . . .
C36 C 0.50307(15) 0.79010(17) 0.15903(12) 0.0325(5) Uani 1 1 d . . . . .
C41 C 0.53602(14) 0.64485(16) 0.12213(12) 0.0302(5) Uani 1 1 d . . . . .
C39 C 0.54669(15) 0.90336(16) 0.27532(13) 0.0321(5) Uani 1 1 d . . . . .
H39 H 0.560725 0.942091 0.314217 0.039 Uiso 1 1 calc R U . . .
C22 C 0.76319(14) 0.90259(15) 0.28324(11) 0.0271(4) Uani 1 1 d . . . . .
C6 C 0.83118(16) 0.60531(15) 0.49256(12) 0.0325(5) Uani 1 1 d . . . . .
C50 C 0.77729(15) 0.44670(16) 0.34621(12) 0.0339(5) Uani 1 1 d . . . . .
H50 H 0.748422 0.477966 0.370671 0.041 Uiso 1 1 calc R U . . .
C28 C 0.71112(13) 0.89900(14) 0.40282(12) 0.0269(4) Uani 1 1 d . . . . .
C56 C 0.80220(15) 0.67711(18) 0.16066(13) 0.0350(5) Uani 1 1 d . . . . .
H56 H 0.745530 0.674370 0.133912 0.042 Uiso 1 1 calc R U . . .
C29 C 0.66417(15) 0.86937(16) 0.44183(12) 0.0324(5) Uani 1 1 d . . . . .
H29 H 0.631045 0.818210 0.427391 0.039 Uiso 1 1 calc R U . . .
C42 C 0.51193(15) 0.56046(18) 0.09552(12) 0.0353(5) Uani 1 1 d . . . . .
H42 H 0.459399 0.552020 0.061196 0.042 Uiso 1 1 calc R U . . .
C49 C 0.79821(14) 0.48930(15) 0.29440(12) 0.0294(5) Uani 1 1 d . . . . .
C60 C 0.91387(15) 0.64894(17) 0.26667(14) 0.0364(5) Uani 1 1 d . . . . .
H60 H 0.934063 0.626464 0.312859 0.044 Uiso 1 1 calc R U . . .
C23 C 0.82955(15) 0.87068(16) 0.26783(12) 0.0320(5) Uani 1 1 d . . . . .
H23 H 0.847447 0.811625 0.279550 0.038 Uiso 1 1 calc R U . . .
C38 C 0.46834(15) 0.90427(17) 0.22663(14) 0.0370(6) Uani 1 1 d . . . . .
H38 H 0.428868 0.943652 0.232623 0.044 Uiso 1 1 calc R U . . .
C43 C 0.56369(15) 0.48894(17) 0.11857(13) 0.0347(5) Uani 1 1 d . . . . .
H43 H 0.546675 0.432174 0.099190 0.042 Uiso 1 1 calc R U . . .
C37 C 0.44660(15) 0.84895(18) 0.16953(13) 0.0365(5) Uani 1 1 d . . . . .
H37 H 0.392422 0.850872 0.136845 0.044 Uiso 1 1 calc R U . . .
C10 C 0.92773(15) 0.69039(18) 0.46645(13) 0.0354(5) Uani 1 1 d . . . . .
C30 C 0.66564(16) 0.91400(17) 0.50122(13) 0.0362(5) Uani 1 1 d . . . . .
H30 H 0.632732 0.893873 0.526757 0.043 Uiso 1 1 calc R U . . .
C1 C 0.60959(16) 0.60260(17) 0.39796(16) 0.0394(6) Uani 1 1 d . . . . .
C54 C 0.84178(16) 0.44301(18) 0.25935(14) 0.0387(6) Uani 1 1 d . . . . .
H54 H 0.856671 0.471498 0.224127 0.046 Uiso 1 1 calc R U . . .
C5 C 0.74273(17) 0.58641(16) 0.47661(13) 0.0347(5) Uani 1 1 d . . . . .
C33 C 0.76079(16) 0.97253(17) 0.42652(14) 0.0358(5) Uani 1 1 d . . . . .
H33 H 0.793662 0.993343 0.401180 0.043 Uiso 1 1 calc R U . . .
C51 C 0.79844(17) 0.35846(18) 0.36243(15) 0.0431(6) Uani 1 1 d . . . . .
H51 H 0.783671 0.329499 0.397528 0.052 Uiso 1 1 calc R U . . .
C31 C 0.71446(17) 0.98749(18) 0.52372(13) 0.0399(6) Uani 1 1 d . . . . .
H31 H 0.714726 1.018263 0.564254 0.048 Uiso 1 1 calc R U . . .
C24 C 0.87008(17) 0.92470(18) 0.23530(14) 0.0395(6) Uani 1 1 d . . . . .
H24 H 0.916105 0.902689 0.225693 0.047 Uiso 1 1 calc R U . . .
C40 C 0.48583(16) 0.72851(19) 0.09671(13) 0.0417(6) Uani 1 1 d . . . . .
C25 C 0.84371(17) 1.01010(17) 0.21694(14) 0.0390(6) Uani 1 1 d . . . . .
H25 H 0.871647 1.046996 0.194988 0.047 Uiso 1 1 calc R U . . .
C58 C 0.93874(18) 0.7186(2) 0.17058(17) 0.0477(7) Uani 1 1 d . . . . .
H58 H 0.975501 0.744154 0.150877 0.057 Uiso 1 1 calc R U . . .
C59 C 0.96771(17) 0.68618(19) 0.23775(17) 0.0455(7) Uani 1 1 d . . . . .
H59 H 1.024436 0.689334 0.264242 0.055 Uiso 1 1 calc R U . . .
C53 C 0.86321(18) 0.35540(19) 0.27614(16) 0.0485(7) Uani 1 1 d . . . . .
H53 H 0.893170 0.324127 0.252631 0.058 Uiso 1 1 calc R U . . .
C27 C 0.73660(16) 0.98899(17) 0.26353(15) 0.0386(6) Uani 1 1 d . . . . .
H27 H 0.690621 1.011518 0.272938 0.046 Uiso 1 1 calc R U . . .
C52 C 0.84100(19) 0.31350(18) 0.32708(17) 0.0504(8) Uani 1 1 d . . . . .
H52 H 0.855165 0.253293 0.337814 0.060 Uiso 1 1 calc R U . . .
C57 C 0.85603(18) 0.7137(2) 0.13184(15) 0.0455(6) Uani 1 1 d . . . . .
H57 H 0.836222 0.735586 0.085460 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8918(2) 0.56008(19) 0.54383(14) 0.0501(7) Uani 1 1 d . . . . .
H7 H 0.878113 0.515004 0.570167 0.060 Uiso 1 1 calc R U . . .
C26 C 0.77649(17) 1.04163(18) 0.23064(15) 0.0424(6) Uani 1 1 d . . . . .
H26 H 0.757640 1.100036 0.217277 0.051 Uiso 1 1 calc R U . . .
C9 C 0.99080(18) 0.6479(2) 0.51799(15) 0.0487(7) Uani 1 1 d . . . . .
H9 H 1.045965 0.664686 0.526682 0.058 Uiso 1 1 calc R U . . .
C11 C 0.94467(16) 0.7637(2) 0.42494(14) 0.0472(7) Uani 1 1 d D . . . .
H11A H 0.899561 0.766680 0.379429 0.057 Uiso 1 1 calc R U . . .
H11B H 0.995551 0.750087 0.415758 0.057 Uiso 1 1 calc R U . . .
C32 C 0.76275(18) 1.01597(18) 0.48714(15) 0.0431(6) Uani 1 1 d . . . . .
H32 H 0.797635 1.065518 0.503276 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5801(2) 0.5495(2) 0.4393(2) 0.0573(8) Uani 1 1 d . . . . .
H2 H 0.523368 0.536377 0.425231 0.069 Uiso 1 1 calc R U . . .
C4 C 0.7154(2) 0.5350(2) 0.52047(17) 0.0569(8) Uani 1 1 d . . . . .
H4 H 0.752642 0.513249 0.563269 0.068 Uiso 1 1 calc R U . . .
C8 C 0.9733(2) 0.5819(2) 0.55607(17) 0.0572(8) Uani 1 1 d . . . . .
H8 H 1.016017 0.551271 0.590468 0.069 Uiso 1 1 calc R U . . .
C15 C 0.55648(16) 0.6405(2) 0.32921(19) 0.0515(8) Uani 1 1 d D . . . .
H15A H 0.576701 0.615575 0.293477 0.062 Uiso 0.7 1 calc R U P A 1
H15B H 0.568226 0.704650 0.331241 0.062 Uiso 0.7 1 calc R U P A 1
H15C H 0.564940 0.609410 0.289694 0.062 Uiso 0.3 1 calc R U P B 2
H15D H 0.567015 0.704380 0.326136 0.062 Uiso 0.3 1 calc R U P B 2
C13 C 1.0291(2) 0.8635(2) 0.51974(17) 0.0586(8) Uani 1 1 d D . . . .
H13A H 1.050884 0.803226 0.533226 0.070 Uiso 1 1 d R U . . .
H13B H 1.067194 0.897186 0.502836 0.070 Uiso 1 1 d R U . . .
C48 C 0.5175(3) 0.7741(2) 0.04316(16) 0.0654(10) Uani 1 1 d . . . . .
H48A H 0.488963 0.830417 0.028724 0.098 Uiso 1 1 calc R U . . .
H48B H 0.507109 0.735797 0.002381 0.098 Uiso 1 1 calc R U . . .
H48C H 0.576364 0.784815 0.064510 0.098 Uiso 1 1 calc R U . . .
C14 C 1.0322(3) 0.9056(2) 0.58335(19) 0.0727(11) Uani 1 1 d D . . . .
H14A H 1.013383 0.966835 0.573947 0.109 Uiso 1 1 d R U . . .
H14B H 0.997233 0.873825 0.604027 0.109 Uiso 1 1 d R U . . .
H14C H 1.088803 0.904875 0.615757 0.109 Uiso 1 1 d R U . . .
C3 C 0.6330(3) 0.5162(3) 0.5004(2) 0.0707(11) Uani 1 1 d . . . . .
H3 H 0.613023 0.480155 0.529017 0.085 Uiso 1 1 calc R U . . .
C12 C 0.9537(2) 0.8528(2) 0.45941(19) 0.0605(9) Uani 1 1 d D . . . .
H12A H 0.952211 0.898748 0.424591 0.073 Uiso 1 1 calc R U . . .
H12B H 0.906316 0.862707 0.474622 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4626(3) 0.6311(4) 0.3003(3) 0.0580(7) Uani 0.7 1 d D . P C 1
H16A H 0.441457 0.651917 0.251445 0.070 Uiso 0.7 1 calc R U P C 1
H16B H 0.447759 0.568022 0.300731 0.070 Uiso 0.7 1 calc R U P C 1
C47 C 0.3948(2) 0.7084(3) 0.0636(2) 0.0755(13) Uani 1 1 d . . . . .
H47A H 0.375747 0.678540 0.097618 0.113 Uiso 1 1 calc R U . . .
H47B H 0.385718 0.670057 0.023013 0.113 Uiso 1 1 calc R U . . .
H47C H 0.364521 0.763692 0.048847 0.113 Uiso 1 1 calc R U . . .
C17 C 0.4237(3) 0.6832(3) 0.3426(3) 0.0580(7) Uani 0.7 1 d D . P C 1
H17A H 0.399913 0.641321 0.367528 0.070 Uiso 0.7 1 calc R U P C 1
H17B H 0.466977 0.716914 0.378203 0.070 Uiso 0.7 1 calc R U P C 1
C21 C 0.3849(7) 0.7443(9) 0.3346(7) 0.0580(7) Uani 0.3 1 d D . P C 2
H21A H 0.334774 0.776566 0.309059 0.087 Uiso 0.3 1 calc R U P C 2
H21B H 0.428997 0.786380 0.356726 0.087 Uiso 0.3 1 calc R U P C 2
H21C H 0.375509 0.707314 0.370387 0.087 Uiso 0.3 1 calc R U P C 2
C19 C 0.4688(6) 0.6238(9) 0.3309(7) 0.0580(7) Uani 0.3 1 d D . P C 2
H19A H 0.452824 0.561608 0.318299 0.070 Uiso 0.3 1 calc R U P C 2
H19B H 0.468256 0.634392 0.378456 0.070 Uiso 0.3 1 calc R U P C 2
C20 C 0.4104(6) 0.6830(7) 0.2816(6) 0.0580(7) Uani 0.3 1 d D . P C 2
H20A H 0.362935 0.650337 0.249723 0.070 Uiso 0.3 1 calc R U P C 2
H20B H 0.436529 0.717612 0.253927 0.070 Uiso 0.3 1 calc R U P C 2
C18 C 0.3611(3) 0.7436(4) 0.3045(3) 0.0580(7) Uani 0.7 1 d D . P C 1
H18A H 0.339666 0.725964 0.255363 0.087 Uiso 0.7 1 calc R U P C 1
H18B H 0.384038 0.803272 0.308297 0.087 Uiso 0.7 1 calc R U P C 1
H18C H 0.316785 0.742945 0.323606 0.087 Uiso 0.7 1 calc R U P C 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 P1 2.2847(6) . ?
Cu1 P2 2.3077(6) . ?
Cu1 N2 2.1164(19) . ?
Cu1 N1 2.1104(19) . ?
P1 C34 1.834(2) . ?
P1 C22 1.834(2) . ?
P1 C28 1.827(2) . ?
P2 C55 1.826(2) . ?
P2 C45 1.835(2) . ?
P2 C49 1.823(2) . ?
P3 F1 1.5926(16) . ?
P3 F4 1.5944(17) . ?
P3 F6 1.5948(17) . ?
P3 F3 1.6047(18) . ?
P3 F2 1.5923(18) . ?
P3 F5 1.5924(18) . ?
O1 C46 1.389(3) . ?
O1 C35 1.388(3) . ?
N2 C6 1.350(3) . ?
N2 C10 1.354(3) . ?
N1 C1 1.358(3) . ?
N1 C5 1.344(3) . ?
C55 C56 1.388(3) . ?
C55 C60 1.399(3) . ?
C34 C35 1.394(3) . ?
C34 C39 1.401(3) . ?
C46 C45 1.396(3) . ?
C46 C41 1.388(3) . ?
C35 C36 1.384(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(3) . ?
C44 C43 1.391(3) . ?
C36 C37 1.399(3) . ?
C36 C40 1.523(4) . ?
C41 C42 1.395(4) . ?
C41 C40 1.525(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(4) . ?
C22 C23 1.387(3) . ?
C22 C27 1.400(3) . ?
C6 C5 1.489(4) . ?
C6 C7 1.385(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.393(4) . ?
C50 C51 1.395(4) . ?
C28 C29 1.400(3) . ?
C28 C33 1.390(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(4) . ?
C49 C54 1.400(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.390(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(4) . ?
C43 H43 0.9500 . ?
C37 H37 0.9500 . ?
C10 C9 1.390(4) . ?
C10 C11 1.488(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(4) . ?
C1 C2 1.389(4) . ?
C1 C15 1.505(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.389(4) . ?
C5 C4 1.391(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.394(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C40 C48 1.549(5) . ?
C40 C47 1.524(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(5) . ?
C58 C57 1.386(4) . ?
C59 H59 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.385(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.377(4) . ?
C52 H52 0.9500 . ?
C57 H57 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.393(5) . ?
C26 H26 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.365(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.504(5) . ?
C32 H32 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.367(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.380(5) . ?
C8 H8 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.542(5) . ?
C15 C19 1.562(10) . ?
C13 H13A 0.9901 . ?
C13 H13B 0.9900 . ?
C13 C14 1.434(4) . ?
C13 C12 1.467(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9799 . ?
C14 H14C 0.9801 . ?
C3 H3 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.496(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.430(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.603(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.465(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 115.66(2) . . ?
N2 Cu1 P1 118.57(6) . . ?
N2 Cu1 P2 110.10(5) . . ?
N1 Cu1 P1 118.29(6) . . ?
N1 Cu1 P2 109.85(5) . . ?
N1 Cu1 N2 78.94(8) . . ?
C34 P1 Cu1 114.56(7) . . ?
C34 P1 C22 99.28(10) . . ?
C22 P1 Cu1 121.77(7) . . ?
C28 P1 Cu1 111.57(7) . . ?
C28 P1 C34 103.14(10) . . ?
C28 P1 C22 104.29(10) . . ?
C55 P2 Cu1 114.90(7) . . ?
C55 P2 C45 103.26(10) . . ?
C45 P2 Cu1 114.86(7) . . ?
C49 P2 Cu1 117.45(8) . . ?
C49 P2 C55 103.22(11) . . ?
C49 P2 C45 101.13(10) . . ?
F1 P3 F4 89.88(10) . . ?
F1 P3 F6 89.73(9) . . ?
F1 P3 F3 90.15(10) . . ?
F4 P3 F6 90.37(10) . . ?
F4 P3 F3 179.70(11) . . ?
F6 P3 F3 89.33(10) . . ?
F2 P3 F1 90.16(10) . . ?
F2 P3 F4 89.98(11) . . ?
F2 P3 F6 179.63(12) . . ?
F2 P3 F3 90.32(11) . . ?
F2 P3 F5 90.84(12) . . ?
F5 P3 F1 178.99(12) . . ?
F5 P3 F4 89.99(11) . . ?
F5 P3 F6 89.27(12) . . ?
F5 P3 F3 89.97(12) . . ?
C35 O1 C46 114.98(17) . . ?
C6 N2 Cu1 112.37(16) . . ?
C6 N2 C10 118.5(2) . . ?
C10 N2 Cu1 126.68(16) . . ?
C1 N1 Cu1 126.92(18) . . ?
C5 N1 Cu1 113.39(16) . . ?
C5 N1 C1 119.5(2) . . ?
C56 C55 P2 122.96(18) . . ?
C56 C55 C60 118.7(2) . . ?
C60 C55 P2 118.19(19) . . ?
C35 C34 P1 117.28(17) . . ?
C35 C34 C39 117.1(2) . . ?
C39 C34 P1 125.57(18) . . ?
O1 C46 C45 115.87(18) . . ?
C41 C46 O1 120.1(2) . . ?
C41 C46 C45 124.0(2) . . ?
O1 C35 C34 115.59(19) . . ?
C36 C35 O1 120.1(2) . . ?
C36 C35 C34 124.3(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(2) . . ?
C46 C45 P2 118.74(16) . . ?
C46 C45 C44 117.1(2) . . ?
C44 C45 P2 124.07(17) . . ?
C35 C36 C37 116.5(2) . . ?
C35 C36 C40 118.5(2) . . ?
C37 C36 C40 125.0(2) . . ?
C46 C41 C42 117.0(2) . . ?
C46 C41 C40 118.3(2) . . ?
C42 C41 C40 124.6(2) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 119.9(2) . . ?
C38 C39 H39 120.0 . . ?
C23 C22 P1 120.94(17) . . ?
C23 C22 C27 118.6(2) . . ?
C27 C22 P1 120.43(18) . . ?
N2 C6 C5 115.7(2) . . ?
N2 C6 C7 122.1(3) . . ?
C7 C6 C5 122.1(2) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(2) . . ?
C51 C50 H50 119.8 . . ?
C29 C28 P1 118.00(17) . . ?
C33 C28 P1 123.48(18) . . ?
C33 C28 C29 118.3(2) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.7(2) . . ?
C57 C56 H56 119.6 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.7 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C50 C49 P2 118.12(18) . . ?
C50 C49 C54 119.3(2) . . ?
C54 C49 P2 122.47(19) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 C55 120.4(3) . . ?
C59 C60 H60 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.1(2) . . ?
C37 C38 H38 119.4 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.9(2) . . ?
C42 C43 H43 119.6 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(2) . . ?
C38 C37 H37 119.5 . . ?
N2 C10 C9 121.5(3) . . ?
N2 C10 C11 117.4(2) . . ?
C9 C10 C11 121.1(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
N1 C1 C2 120.6(3) . . ?
N1 C1 C15 115.8(2) . . ?
C2 C1 C15 123.6(3) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.9(3) . . ?
C53 C54 H54 120.0 . . ?
N1 C5 C6 116.5(2) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 121.7(3) . . ?
C28 C33 H33 119.7 . . ?
C28 C33 C32 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.5(3) . . ?
C52 C51 H51 120.2 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C36 C40 C41 107.43(19) . . ?
C36 C40 C48 107.7(2) . . ?
C36 C40 C47 111.6(2) . . ?
C41 C40 C48 108.0(2) . . ?
C47 C40 C41 111.8(3) . . ?
C47 C40 C48 110.2(3) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C57 120.0(3) . . ?
C57 C58 H58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0(3) . . ?
C58 C59 H59 120.0 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53 119.9 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.6(2) . . ?
C26 C27 H27 119.7 . . ?
C51 C52 C53 120.6(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C56 C57 C58 120.1(3) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C10 C11 C12 114.2(3) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C1 C15 H15A 106.5 . . ?
C1 C15 H15B 106.5 . . ?
C1 C15 H15C 111.4 . . ?
C1 C15 H15D 111.4 . . ?
C1 C15 C16 123.4(3) . . ?
C1 C15 C19 102.0(5) . . ?
H15A C15 H15B 106.5 . . ?
H15C C15 H15D 109.2 . . ?
C16 C15 H15A 106.5 . . ?
C16 C15 H15B 106.5 . . ?
C19 C15 H15C 111.4 . . ?
C19 C15 H15D 111.4 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13A 105.5 . . ?
C14 C13 H13B 105.6 . . ?
C14 C13 C12 123.6(4) . . ?
C12 C13 H13A 106.1 . . ?
C12 C13 H13B 106.1 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.9 . . ?
C13 C14 H14C 108.8 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 C11 114.3(3) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.3(4) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C16 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 C16 115.8(5) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C15 C19 H19A 109.7 . . ?
C15 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 C15 109.7(9) . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C21 C20 H20A 111.7 . . ?
C21 C20 H20B 111.7 . . ?
C19 C20 C21 100.2(10) . . ?
C19 C20 H20A 111.7 . . ?
C19 C20 H20B 111.7 . . ?
H20A C20 H20B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C34 C35 -48.59(19) . . . . ?
Cu1 P1 C34 C39 130.26(19) . . . . ?
Cu1 P1 C22 C23 -0.9(2) . . . . ?
Cu1 P1 C22 C27 178.62(17) . . . . ?
Cu1 P1 C28 C29 -56.29(19) . . . . ?
Cu1 P1 C28 C33 118.1(2) . . . . ?
Cu1 P2 C55 C56 -108.4(2) . . . . ?
Cu1 P2 C55 C60 67.5(2) . . . . ?
Cu1 P2 C45 C46 42.87(19) . . . . ?
Cu1 P2 C45 C44 -133.42(17) . . . . ?
Cu1 P2 C49 C50 32.9(2) . . . . ?
Cu1 P2 C49 C54 -150.88(18) . . . . ?
Cu1 N2 C6 C5 -19.0(2) . . . . ?
Cu1 N2 C6 C7 159.4(2) . . . . ?
Cu1 N2 C10 C9 -157.8(2) . . . . ?
Cu1 N2 C10 C11 23.2(3) . . . . ?
Cu1 N1 C1 C2 174.8(2) . . . . ?
Cu1 N1 C1 C15 -3.0(3) . . . . ?
Cu1 N1 C5 C6 1.8(3) . . . . ?
Cu1 N1 C5 C4 -177.3(2) . . . . ?
P1 C34 C35 O1 -1.8(3) . . . . ?
P1 C34 C35 C36 177.86(19) . . . . ?
P1 C34 C39 C38 -178.06(19) . . . . ?
P1 C22 C23 C24 -178.6(2) . . . . ?
P1 C22 C27 C26 179.4(2) . . . . ?
P1 C28 C29 C30 176.59(19) . . . . ?
P1 C28 C33 C32 -175.2(2) . . . . ?
P2 C55 C56 C57 175.8(2) . . . . ?
P2 C55 C60 C59 -175.7(2) . . . . ?
P2 C49 C54 C53 -175.8(2) . . . . ?
O1 C46 C45 P2 4.9(3) . . . . ?
O1 C46 C45 C44 -178.52(19) . . . . ?
O1 C46 C41 C42 179.8(2) . . . . ?
O1 C46 C41 C40 2.8(3) . . . . ?
O1 C35 C36 C37 -179.6(2) . . . . ?
O1 C35 C36 C40 -1.6(3) . . . . ?
N2 C6 C5 N1 11.8(3) . . . . ?
N2 C6 C5 C4 -169.1(3) . . . . ?
N2 C6 C7 C8 2.1(4) . . . . ?
N2 C10 C9 C8 -0.2(4) . . . . ?
N2 C10 C11 C12 94.9(3) . . . . ?
N1 C1 C2 C3 1.0(5) . . . . ?
N1 C1 C15 C16 -176.9(3) . . . . ?
N1 C1 C15 C19 -169.3(6) . . . . ?
N1 C5 C4 C3 2.6(5) . . . . ?
C55 P2 C45 C46 -83.00(19) . . . . ?
C55 P2 C45 C44 100.7(2) . . . . ?
C55 P2 C49 C50 160.44(18) . . . . ?
C55 P2 C49 C54 -23.3(2) . . . . ?
C55 C56 C57 C58 -0.4(4) . . . . ?
C55 C60 C59 C58 -0.3(4) . . . . ?
C34 P1 C22 C23 -127.5(2) . . . . ?
C34 P1 C22 C27 52.0(2) . . . . ?
C34 P1 C28 C29 67.2(2) . . . . ?
C34 P1 C28 C33 -118.4(2) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C34 C35 C36 C40 178.8(2) . . . . ?
C34 C39 C38 C37 -0.3(4) . . . . ?
C46 O1 C35 C34 144.5(2) . . . . ?
C46 O1 C35 C36 -35.1(3) . . . . ?
C46 C41 C42 C43 -1.1(4) . . . . ?
C46 C41 C40 C36 -35.7(3) . . . . ?
C46 C41 C40 C48 80.2(3) . . . . ?
C46 C41 C40 C47 -158.4(3) . . . . ?
C35 O1 C46 C45 -145.29(19) . . . . ?
C35 O1 C46 C41 34.5(3) . . . . ?
C35 C34 C39 C38 0.8(3) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C35 C36 C40 C41 35.1(3) . . . . ?
C35 C36 C40 C48 -80.9(3) . . . . ?
C35 C36 C40 C47 158.0(3) . . . . ?
C45 P2 C55 C56 17.4(2) . . . . ?
C45 P2 C55 C60 -166.66(19) . . . . ?
C45 P2 C49 C50 -92.92(19) . . . . ?
C45 P2 C49 C54 83.3(2) . . . . ?
C45 C46 C41 C42 -0.4(3) . . . . ?
C45 C46 C41 C40 -177.5(2) . . . . ?
C45 C44 C43 C42 0.1(4) . . . . ?
C41 C46 C45 P2 -174.81(18) . . . . ?
C41 C46 C45 C44 1.7(3) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
C39 C34 C35 O1 179.3(2) . . . . ?
C39 C34 C35 C36 -1.1(4) . . . . ?
C39 C38 C37 C36 0.0(4) . . . . ?
C22 P1 C34 C35 82.81(19) . . . . ?
C22 P1 C34 C39 -98.3(2) . . . . ?
C22 P1 C28 C29 170.48(18) . . . . ?
C22 P1 C28 C33 -15.1(2) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C22 C27 C26 C25 -0.4(4) . . . . ?
C6 N2 C10 C9 3.1(4) . . . . ?
C6 N2 C10 C11 -175.9(2) . . . . ?
C6 C5 C4 C3 -176.5(3) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C50 C49 C54 C53 0.4(4) . . . . ?
C50 C51 C52 C53 0.4(4) . . . . ?
C28 P1 C34 C35 -170.04(18) . . . . ?
C28 P1 C34 C39 8.8(2) . . . . ?
C28 P1 C22 C23 126.26(19) . . . . ?
C28 P1 C22 C27 -54.2(2) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
C28 C33 C32 C31 -1.1(4) . . . . ?
C56 C55 C60 C59 0.4(4) . . . . ?
C29 C28 C33 C32 -0.8(4) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C42 C41 C40 C36 147.5(2) . . . . ?
C42 C41 C40 C48 -96.6(3) . . . . ?
C42 C41 C40 C47 24.8(4) . . . . ?
C49 P2 C55 C56 122.4(2) . . . . ?
C49 P2 C55 C60 -61.6(2) . . . . ?
C49 P2 C45 C46 170.39(18) . . . . ?
C49 P2 C45 C44 -5.9(2) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
C49 C54 C53 C52 0.5(4) . . . . ?
C60 C55 C56 C57 -0.1(4) . . . . ?
C23 C22 C27 C26 -1.1(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C43 C44 C45 P2 174.81(18) . . . . ?
C43 C44 C45 C46 -1.5(3) . . . . ?
C37 C36 C40 C41 -147.1(2) . . . . ?
C37 C36 C40 C48 96.8(3) . . . . ?
C37 C36 C40 C47 -24.2(4) . . . . ?
C10 N2 C6 C5 177.5(2) . . . . ?
C10 N2 C6 C7 -4.1(4) . . . . ?
C10 C9 C8 C7 -1.9(5) . . . . ?
C10 C11 C12 C13 71.1(4) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C1 N1 C5 C6 177.1(2) . . . . ?
C1 N1 C5 C4 -2.0(4) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C1 C15 C16 C17 68.6(5) . . . . ?
C1 C15 C19 C20 159.6(9) . . . . ?
C54 C53 C52 C51 -0.9(5) . . . . ?
C5 N1 C1 C2 0.2(4) . . . . ?
C5 N1 C1 C15 -177.5(2) . . . . ?
C5 C6 C7 C8 -179.6(3) . . . . ?
C5 C4 C3 C2 -1.3(6) . . . . ?
C33 C28 C29 C30 1.9(4) . . . . ?
C51 C50 C49 P2 175.43(19) . . . . ?
C51 C50 C49 C54 -0.9(4) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C40 C36 C37 C38 -178.1(3) . . . . ?
C40 C41 C42 C43 175.8(2) . . . . ?
C59 C58 C57 C56 0.5(5) . . . . ?
C27 C22 C23 C24 1.9(4) . . . . ?
C57 C58 C59 C60 -0.2(4) . . . . ?
C7 C6 C5 N1 -166.6(2) . . . . ?
C7 C6 C5 C4 12.5(4) . . . . ?
C9 C10 C11 C12 -84.1(3) . . . . ?
C11 C10 C9 C8 178.8(3) . . . . ?
C2 C1 C15 C16 5.4(5) . . . . ?
C2 C1 C15 C19 13.0(6) . . . . ?
C15 C1 C2 C3 178.6(3) . . . . ?
C15 C16 C17 C18 126.5(5) . . . . ?
C15 C19 C20 C21 -113.1(10) . . . . ?
C14 C13 C12 C11 -137.7(3) . . . . ?

_olex2_date_sample_submission    2021-07-03
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id WOJ056_150K
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_woj093_150k
_database_code_depnum_ccdc_archive 'CCDC 2171127'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_audit_creation_date             2021-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jannika.woehler@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 Cu N2 O P2, F5.25 P, 0.75(F)'
_chemical_formula_sum            'C54 H48 Cu F6 N2 O P3'
_chemical_formula_weight         1011.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9358(2)
_cell_length_b                   20.1224(2)
_cell_length_c                   21.6456(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.5430(10)
_cell_angle_gamma                90
_cell_volume                     4740.94(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    86834
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.99
_cell_measurement_theta_min      4.10
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.4385
_exptl_absorpt_correction_T_min  0.3583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -7 30 0.0544
-8 -15 -14 0.1595
8 10 -15 0.0658
-17 14 30 0.1482
1 -15 14 0.1711
-8 5 -10 0.1417
1 1 -30 0.1094
24 1 30 0.1034
-1 5 -5 0.0887
-15 -14 30 0.0553
15 -13 -30 0.1209

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48448
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.678
_diffrn_reflns_theta_min         4.104
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8304
_reflns_number_total             9239
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9239
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+4.7922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          
;
the PF6 is disordered over 3 orientations with 0.5-0.25-0.25 occupancies.
SADI restraints had to be used.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-F3 = P3-F2
 1.6 with sigma of 0.001
 P3-F10 = P3-F11
 1.6 with sigma of 0.001
 F10-P3 = P3-F9
 1.6 with sigma of 0.001
 F6-P3 = P3-F9
 1.6 with sigma of 0.001
 P3-F6 = P3-F9
 1.6 with sigma of 0.001
 P3-F8 = P3-F2
 1.6 with sigma of 0.001
 P3-F11 = P3-F2
 1.6 with sigma of 0.001
 F12-F8 \\sim F12-F6 \\sim F8-F10 \\sim F6-F10
 with sigma of 0.04
 P3-F12 \\sim P3-F8 \\sim P3-F6 \\sim P3-F4 \\sim P3-F10 \\sim P3-F1
 with sigma of 0.02
 F7-F14 \\sim F7-F9 \\sim F14-F2 \\sim F9-F2
 with sigma of 0.04
 P3-F7 \\sim P3-F14 \\sim P3-F4 \\sim P3-F1 \\sim P3-F9 \\sim P3-F2
 with sigma of 0.02
 P3-F13 \\sim P3-F5 \\sim P3-F4 \\sim P3-F1 \\sim P3-F3 \\sim P3-F11
 with sigma of 0.02
 F13-F5 \\sim F13-F3 \\sim F5-F11 \\sim F3-F11
 with sigma of 0.04
3. Others
 Fixed Sof: F6(0.5) F8(0.5) F10(0.5) F12(0.5) F14(0.25) F7(0.25) F2(0.25)
 F9(0.25) F5(0.25) F11(0.25) F3(0.25) F13(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C19(H19), C21(H21), C28(H28), C38(H38), C32(H32),
 C20(H20), C41(H41), C42(H42), C50(H50), C44(H44), C48(H48), C40(H40), C51(H51),
  C39(H39), C54(H54), C45(H45), C46(H46), C47(H47), C52(H52), C35(H35),
 C33(H33), C36(H36), C2(H2), C53(H53), C4(H4), C34(H34), C9(H9), C3(H3),
 C14(H14), C7(H7), C8(H8)
4.c X=CH2 refined with riding coordinates:
 C15(H15A,H15B)
4.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59877(3) 0.74102(2) 0.52292(2) 0.02779(10) Uani 1 1 d . . . . .
P1 P 0.78242(5) 0.69791(3) 0.56832(3) 0.02513(13) Uani 1 1 d . . . . .
P2 P 0.63154(5) 0.81832(3) 0.44835(3) 0.02598(13) Uani 1 1 d . . . . .
P3 P 0.21753(6) 0.49527(3) 0.71386(3) 0.03819(16) Uani 1 1 d D . . . .
O1 O 0.83570(13) 0.83384(7) 0.53942(7) 0.0255(3) Uani 1 1 d . . . . .
N1 N 0.47036(17) 0.76887(10) 0.58794(9) 0.0300(4) Uani 1 1 d . . . . .
F1 F 0.09890(16) 0.44888(10) 0.71127(10) 0.0667(5) Uani 1 1 d D . . . .
N2 N 0.46134(18) 0.66535(10) 0.50677(10) 0.0357(4) Uani 1 1 d . . . . .
F4 F 0.33766(19) 0.53885(13) 0.71501(10) 0.0844(7) Uani 1 1 d D . . . .
C17 C 0.87845(19) 0.82198(11) 0.60088(10) 0.0255(4) Uani 1 1 d . . . . .
C16 C 0.8665(2) 0.75652(10) 0.62112(10) 0.0264(4) Uani 1 1 d . . . . .
C25 C 0.68571(19) 0.89810(10) 0.48113(10) 0.0253(4) Uani 1 1 d . . . . .
C23 C 0.82969(19) 0.95088(11) 0.56105(10) 0.0263(4) Uani 1 1 d . . . . .
C26 C 0.6313(2) 0.95980(11) 0.46762(11) 0.0287(4) Uani 1 1 d . . . . .
H26 H 0.565238 0.963551 0.435920 0.034 Uiso 1 1 calc R U . . .
C24 C 0.78453(19) 0.89635(10) 0.52715(10) 0.0243(4) Uani 1 1 d . . . . .
C37 C 0.7649(2) 0.62411(11) 0.61616(10) 0.0276(4) Uani 1 1 d . . . . .
C18 C 0.93015(19) 0.87268(11) 0.63783(10) 0.0273(4) Uani 1 1 d . . . . .
C31 C 0.9008(2) 0.67277(11) 0.51836(10) 0.0290(5) Uani 1 1 d . . . . .
C27 C 0.6739(2) 1.01573(11) 0.50063(11) 0.0314(5) Uani 1 1 d . . . . .
H27 H 0.636392 1.057582 0.491278 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9759(2) 0.85596(12) 0.69840(11) 0.0319(5) Uani 1 1 d . . . . .
H19 H 1.011268 0.889381 0.725517 0.038 Uiso 1 1 calc R U . . .
C21 C 0.9157(2) 0.74125(11) 0.68154(11) 0.0309(5) Uani 1 1 d . . . . .
H21 H 0.911785 0.697030 0.696597 0.037 Uiso 1 1 calc R U . . .
C43 C 0.4921(2) 0.83870(11) 0.39816(11) 0.0303(5) Uani 1 1 d . . . . .
C28 C 0.7704(2) 1.01143(11) 0.54706(11) 0.0299(5) Uani 1 1 d . . . . .
H28 H 0.796560 1.050175 0.569683 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7448(2) 0.80267(11) 0.39305(10) 0.0293(5) Uani 1 1 d . . . . .
C38 C 0.6536(2) 0.61643(12) 0.64185(11) 0.0325(5) Uani 1 1 d . . . . .
H38 H 0.592919 0.650215 0.635956 0.039 Uiso 1 1 calc R U . . .
C32 C 1.0055(2) 0.71057(12) 0.51222(11) 0.0341(5) Uani 1 1 d . . . . .
H32 H 1.018146 0.750795 0.534919 0.041 Uiso 1 1 calc R U . . .
C20 C 0.9700(2) 0.79056(13) 0.71930(11) 0.0347(5) Uani 1 1 d . . . . .
H20 H 1.003858 0.779728 0.760131 0.042 Uiso 1 1 calc R U . . .
C41 C 0.8304(2) 0.51857(12) 0.66060(11) 0.0360(5) Uani 1 1 d . . . . .
H41 H 0.891402 0.485031 0.667358 0.043 Uiso 1 1 calc R U . . .
C42 C 0.8545(2) 0.57477(11) 0.62675(11) 0.0321(5) Uani 1 1 d . . . . .
H42 H 0.931843 0.579748 0.610741 0.038 Uiso 1 1 calc R U . . .
C22 C 0.9402(2) 0.94191(11) 0.60913(11) 0.0292(5) Uani 1 1 d . . . . .
C12 C 0.5684(2) 0.87406(12) 0.61829(12) 0.0364(5) Uani 1 1 d . . . . .
H12A H 0.541158 0.910482 0.589439 0.044 Uiso 1 1 calc R U . . .
H12B H 0.638166 0.851386 0.601283 0.044 Uiso 1 1 calc R U . . .
C50 C 0.8052(2) 0.85367(12) 0.36514(12) 0.0368(5) Uani 1 1 d . . . . .
H50 H 0.792567 0.898416 0.377008 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4925(3) 0.87355(13) 0.34257(11) 0.0388(5) Uani 1 1 d . . . . .
H44 H 0.567626 0.889796 0.329768 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3795(2) 0.72350(13) 0.59083(11) 0.0361(5) Uani 1 1 d . . . . .
C48 C 0.3807(2) 0.81511(12) 0.41550(12) 0.0374(5) Uani 1 1 d . . . . .
H48 H 0.378967 0.791432 0.453383 0.045 Uiso 1 1 calc R U . . .
C40 C 0.7186(3) 0.51080(12) 0.68464(12) 0.0387(5) Uani 1 1 d . . . . .
H40 H 0.702304 0.471744 0.707108 0.046 Uiso 1 1 calc R U . . .
C51 C 0.8837(3) 0.83994(13) 0.32012(13) 0.0423(6) Uani 1 1 d . . . . .
H51 H 0.923471 0.875285 0.300923 0.051 Uiso 1 1 calc R U . . .
C1 C 0.4650(2) 0.82536(12) 0.62028(11) 0.0348(5) Uani 1 1 d . . . . .
C39 C 0.6302(2) 0.56032(13) 0.67579(12) 0.0385(5) Uani 1 1 d . . . . .
H39 H 0.553897 0.555717 0.692966 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3877(2) 0.66257(13) 0.55346(12) 0.0380(6) Uani 1 1 d . . . . .
C54 C 0.7681(3) 0.73737(12) 0.37615(12) 0.0394(6) Uani 1 1 d . . . . .
H54 H 0.729367 0.701772 0.395528 0.047 Uiso 1 1 calc R U . . .
C45 C 0.3829(3) 0.88454(14) 0.30582(12) 0.0451(6) Uani 1 1 d . . . . .
H45 H 0.383479 0.908989 0.268306 0.054 Uiso 1 1 calc R U . . .
C29 C 1.0585(2) 0.94365(13) 0.57554(13) 0.0388(6) Uani 1 1 d . . . . .
H29A H 1.130006 0.936723 0.605762 0.058 Uiso 1 1 calc R U . . .
H29B H 1.065322 0.986911 0.555368 0.058 Uiso 1 1 calc R U . . .
H29C H 1.055176 0.908411 0.544166 0.058 Uiso 1 1 calc R U . . .
C30 C 0.9467(2) 0.99674(12) 0.65824(12) 0.0392(6) Uani 1 1 d . . . . .
H30A H 0.870652 0.996905 0.678782 0.059 Uiso 1 1 calc R U . . .
H30B H 0.956817 1.039876 0.638344 0.059 Uiso 1 1 calc R U . . .
H30C H 1.016737 0.988583 0.689065 0.059 Uiso 1 1 calc R U . . .
C46 C 0.2732(3) 0.86030(13) 0.32329(13) 0.0445(6) Uani 1 1 d . . . . .
H46 H 0.198999 0.867457 0.297563 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6132(3) 0.90393(13) 0.68062(13) 0.0429(6) Uani 1 1 d . . . . .
H13A H 0.677488 0.937410 0.674969 0.051 Uiso 1 1 calc R U . . .
H13B H 0.544112 0.926734 0.698148 0.051 Uiso 1 1 calc R U . . .
C47 C 0.2718(3) 0.82581(13) 0.37797(14) 0.0448(6) Uani 1 1 d . . . . .
H47 H 0.196421 0.809249 0.390181 0.054 Uiso 1 1 calc R U . . .
C52 C 0.9043(3) 0.77498(14) 0.30311(13) 0.0440(6) Uani 1 1 d . . . . .
H52 H 0.957554 0.765615 0.272061 0.053 Uiso 1 1 calc R U . . .
C35 C 0.9723(3) 0.59338(15) 0.44616(13) 0.0498(7) Uani 1 1 d . . . . .
H35 H 0.960774 0.552917 0.423739 0.060 Uiso 1 1 calc R U . . .
C33 C 1.0916(3) 0.68994(15) 0.47315(13) 0.0442(6) Uani 1 1 d . . . . .
H33 H 1.162118 0.716510 0.468862 0.053 Uiso 1 1 calc R U . . .
C36 C 0.8849(2) 0.61412(13) 0.48446(12) 0.0404(6) Uani 1 1 d . . . . .
H36 H 0.813432 0.587972 0.487563 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4603(3) 0.61353(13) 0.46692(15) 0.0456(6) Uani 1 1 d . . . . .
C2 C 0.3673(2) 0.83934(16) 0.65517(13) 0.0474(7) Uani 1 1 d . . . . .
H2 H 0.364345 0.880255 0.676866 0.057 Uiso 1 1 calc R U . . .
F6 F 0.2231(4) 0.5076(2) 0.78711(6) 0.0552(9) Uiso 0.5 1 d D . P A 1
C53 C 0.8470(3) 0.72381(13) 0.33146(14) 0.0477(7) Uani 1 1 d . . . . .
H53 H 0.861787 0.679085 0.320262 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2814(2) 0.73444(17) 0.62571(14) 0.0503(7) Uani 1 1 d . . . . .
H4 H 0.219256 0.701714 0.627413 0.060 Uiso 1 1 calc R U . . .
C34 C 1.0757(3) 0.63120(16) 0.44052(12) 0.0481(7) Uani 1 1 d . . . . .
H34 H 1.135501 0.616930 0.414363 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3913(3) 0.55668(14) 0.47554(17) 0.0559(8) Uani 1 1 d . . . . .
H9 H 0.390240 0.521005 0.446741 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2752(3) 0.79299(19) 0.65772(15) 0.0573(8) Uani 1 1 d . . . . .
H3 H 0.208097 0.801484 0.681375 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6647(3) 0.85119(15) 0.72524(13) 0.0454(6) Uani 1 1 d . . . . .
H14 H 0.726597 0.823194 0.711555 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3208(3) 0.60582(15) 0.56511(15) 0.0527(7) Uani 1 1 d . . . . .
H7 H 0.273241 0.604048 0.599558 0.063 Uiso 1 1 calc R U . . .
F8 F 0.2199(4) 0.4849(2) 0.64067(7) 0.0601(9) Uiso 0.5 1 d D . P B 1
C8 C 0.3249(3) 0.55273(15) 0.52602(18) 0.0619(9) Uani 1 1 d . . . . .
H8 H 0.281756 0.513088 0.533809 0.074 Uiso 1 1 calc R U . . .
F10 F 0.2904(4) 0.42711(12) 0.7277(3) 0.0659(10) Uiso 0.5 1 d D . P A 1
C11 C 0.5343(3) 0.61975(17) 0.41241(18) 0.0644(9) Uani 1 1 d . . . . .
H11A H 0.508330 0.659505 0.388484 0.097 Uiso 1 1 calc R U . . .
H11B H 0.521308 0.580358 0.385971 0.097 Uiso 1 1 calc R U . . .
H11C H 0.621633 0.623460 0.427137 0.097 Uiso 1 1 calc R U . . .
C15 C 0.6325(3) 0.84024(16) 0.78073(15) 0.0551(7) Uani 1 1 d . . . . .
H15A H 0.570978 0.866903 0.796521 0.066 Uiso 1 1 calc R U . . .
H15B H 0.670660 0.805580 0.805408 0.066 Uiso 1 1 calc R U . . .
F12 F 0.1459(4) 0.5626(2) 0.6996(3) 0.0757(12) Uiso 0.5 1 d D . P A 1
F14 F 0.1422(5) 0.5427(3) 0.6655(3) 0.0418(13) Uiso 0.25 1 d D . P A 2
F7 F 0.1614(8) 0.5259(4) 0.7706(4) 0.0587(18) Uiso 0.25 1 d D . P A 2
F2 F 0.2642(7) 0.4568(3) 0.6559(3) 0.0538(16) Uiso 0.25 1 d D . P A 2
F9 F 0.2855(6) 0.4416(3) 0.7596(3) 0.0539(17) Uiso 0.25 1 d D . P A 2
F5 F 0.1707(6) 0.5129(3) 0.6446(3) 0.0351(12) Uiso 0.25 1 d D . P A 3
F11 F 0.1299(6) 0.5537(3) 0.7336(4) 0.068(2) Uiso 0.25 1 d D . P C 3
F3 F 0.2578(7) 0.4813(4) 0.78573(12) 0.0544(18) Uiso 0.25 1 d D . P A 3
F13 F 0.3058(8) 0.4399(5) 0.6954(5) 0.077(2) Uiso 0.25 1 d D . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.3174(6) . ?
Cu1 P2 2.2945(6) . ?
Cu1 N1 2.1560(19) . ?
Cu1 N2 2.144(2) . ?
P1 C16 1.827(2) . ?
P1 C37 1.831(2) . ?
P1 C31 1.837(2) . ?
P2 C25 1.830(2) . ?
P2 C43 1.831(2) . ?
P2 C49 1.831(2) . ?
P3 F1 1.5948(18) . ?
P3 F4 1.5776(19) . ?
P3 F6 1.6001(7) . ?
P3 F10 1.6001(7) . ?
P3 F12 1.580(4) . ?
P3 F14 1.587(6) . ?
P3 F7 1.552(7) . ?
P3 F2 1.6004(6) . ?
P3 F9 1.6001(6) . ?
P3 F5 1.578(5) . ?
P3 F3 1.6001(10) . ?
P3 F13 1.551(8) . ?
O1 C17 1.387(3) . ?
O1 C24 1.392(2) . ?
N1 C5 1.355(3) . ?
N1 C1 1.339(3) . ?
N2 C6 1.353(3) . ?
N2 C10 1.353(3) . ?
C17 C16 1.398(3) . ?
C17 C18 1.383(3) . ?
C16 C21 1.399(3) . ?
C25 C26 1.396(3) . ?
C25 C24 1.398(3) . ?
C23 C24 1.384(3) . ?
C23 C28 1.400(3) . ?
C23 C22 1.527(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C37 C38 1.395(3) . ?
C37 C42 1.398(3) . ?
C18 C19 1.398(3) . ?
C18 C22 1.533(3) . ?
C31 C32 1.391(3) . ?
C31 C36 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(3) . ?
C43 C44 1.393(3) . ?
C43 C48 1.393(3) . ?
C28 H28 0.9500 . ?
C49 C50 1.390(3) . ?
C49 C54 1.394(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C20 H20 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.386(3) . ?
C41 C40 1.384(4) . ?
C42 H42 0.9500 . ?
C22 C29 1.545(3) . ?
C22 C30 1.529(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C1 1.500(3) . ?
C12 C13 1.514(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(4) . ?
C5 C6 1.476(4) . ?
C5 C4 1.387(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.392(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(4) . ?
C1 C2 1.395(3) . ?
C39 H39 0.9500 . ?
C6 C7 1.392(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.384(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.373(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.507(4) . ?
C47 H47 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.379(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C35 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C36 H36 0.9500 . ?
C10 C9 1.393(4) . ?
C10 C11 1.499(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C53 H53 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.372(5) . ?
C34 H34 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.372(5) . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.302(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(5) . ?
C8 H8 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 111.36(2) . . ?
N1 Cu1 P1 114.39(5) . . ?
N1 Cu1 P2 116.03(5) . . ?
N2 Cu1 P1 111.62(6) . . ?
N2 Cu1 P2 121.42(6) . . ?
N2 Cu1 N1 78.50(8) . . ?
C16 P1 Cu1 112.75(7) . . ?
C16 P1 C37 104.09(10) . . ?
C16 P1 C31 101.85(10) . . ?
C37 P1 Cu1 114.19(7) . . ?
C37 P1 C31 103.17(10) . . ?
C31 P1 Cu1 119.01(7) . . ?
C25 P2 Cu1 112.87(7) . . ?
C25 P2 C43 104.67(10) . . ?
C25 P2 C49 100.96(10) . . ?
C43 P2 Cu1 113.05(8) . . ?
C49 P2 Cu1 120.32(7) . . ?
C49 P2 C43 103.16(10) . . ?
F1 P3 F6 94.51(16) . . ?
F1 P3 F10 83.89(18) . . ?
F1 P3 F2 90.5(3) . . ?
F1 P3 F9 87.4(3) . . ?
F1 P3 F3 94.5(3) . . ?
F4 P3 F1 177.64(14) . . ?
F4 P3 F6 86.92(17) . . ?
F4 P3 F10 94.28(19) . . ?
F4 P3 F12 85.6(2) . . ?
F4 P3 F14 93.1(2) . . ?
F4 P3 F2 87.3(3) . . ?
F4 P3 F9 91.7(3) . . ?
F4 P3 F3 86.1(3) . . ?
F10 P3 F6 88.6(2) . . ?
F12 P3 F1 96.23(19) . . ?
F12 P3 F6 91.8(3) . . ?
F12 P3 F10 179.5(3) . . ?
F14 P3 F1 87.7(2) . . ?
F14 P3 F2 87.6(4) . . ?
F14 P3 F9 174.3(4) . . ?
F7 P3 F1 83.0(3) . . ?
F7 P3 F4 99.1(3) . . ?
F7 P3 F14 93.6(4) . . ?
F7 P3 F2 173.4(4) . . ?
F7 P3 F9 88.5(4) . . ?
F9 P3 F2 89.7(4) . . ?
F5 P3 F1 84.8(2) . . ?
F5 P3 F4 94.8(2) . . ?
F5 P3 F3 175.7(4) . . ?
F13 P3 F1 95.5(4) . . ?
F13 P3 F4 82.2(4) . . ?
F13 P3 F5 94.0(4) . . ?
F13 P3 F3 90.3(5) . . ?
C17 O1 C24 115.50(16) . . ?
C5 N1 Cu1 112.44(16) . . ?
C1 N1 Cu1 128.77(16) . . ?
C1 N1 C5 118.6(2) . . ?
C6 N2 Cu1 111.47(16) . . ?
C10 N2 Cu1 127.87(18) . . ?
C10 N2 C6 118.4(2) . . ?
O1 C17 C16 115.43(19) . . ?
C18 C17 O1 120.58(19) . . ?
C18 C17 C16 124.0(2) . . ?
C17 C16 P1 117.95(17) . . ?
C17 C16 C21 117.4(2) . . ?
C21 C16 P1 124.58(17) . . ?
C26 C25 P2 125.71(17) . . ?
C26 C25 C24 117.2(2) . . ?
C24 C25 P2 116.95(16) . . ?
C24 C23 C28 116.2(2) . . ?
C24 C23 C22 119.06(19) . . ?
C28 C23 C22 124.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
O1 C24 C25 115.32(18) . . ?
C23 C24 O1 119.93(19) . . ?
C23 C24 C25 124.7(2) . . ?
C38 C37 P1 117.28(17) . . ?
C38 C37 C42 118.7(2) . . ?
C42 C37 P1 123.98(17) . . ?
C17 C18 C19 117.0(2) . . ?
C17 C18 C22 118.5(2) . . ?
C19 C18 C22 124.4(2) . . ?
C32 C31 P1 122.61(17) . . ?
C32 C31 C36 118.4(2) . . ?
C36 C31 P1 118.98(19) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(2) . . ?
C28 C27 H27 119.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C44 C43 P2 123.59(19) . . ?
C48 C43 P2 117.63(18) . . ?
C48 C43 C44 118.7(2) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C50 C49 P2 122.49(17) . . ?
C50 C49 C54 118.4(2) . . ?
C54 C49 P2 119.07(18) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(2) . . ?
C39 C38 H38 119.5 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(2) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(2) . . ?
C41 C42 H42 120.0 . . ?
C23 C22 C18 107.50(17) . . ?
C23 C22 C29 108.66(19) . . ?
C23 C22 C30 111.66(19) . . ?
C18 C22 C29 107.89(19) . . ?
C30 C22 C18 111.98(19) . . ?
C30 C22 C29 109.03(19) . . ?
H12A C12 H12B 107.6 . . ?
C1 C12 H12A 108.7 . . ?
C1 C12 H12B 108.7 . . ?
C1 C12 C13 114.4(2) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 H50 119.6 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
N1 C5 C6 116.8(2) . . ?
N1 C5 C4 121.8(3) . . ?
C4 C5 C6 121.4(2) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.8(2) . . ?
C47 C48 H48 119.6 . . ?
C41 C40 H40 120.1 . . ?
C41 C40 C39 119.7(2) . . ?
C39 C40 H40 120.1 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H51 119.9 . . ?
N1 C1 C12 117.9(2) . . ?
N1 C1 C2 121.9(2) . . ?
C2 C1 C12 120.2(2) . . ?
C38 C39 C40 119.8(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
N2 C6 C5 116.5(2) . . ?
N2 C6 C7 122.0(3) . . ?
C7 C6 C5 121.4(3) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.7(2) . . ?
C53 C54 H54 119.6 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45 119.6 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.1(2) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 120.0 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.7(2) . . ?
C53 C52 H52 120.2 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
N2 C10 C9 121.3(3) . . ?
N2 C10 C11 117.8(2) . . ?
C9 C10 C11 121.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.3(2) . . ?
C52 C53 H53 119.9 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C13 C14 H14 116.8 . . ?
C15 C14 C13 126.4(3) . . ?
C15 C14 H14 116.8 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C16 C17 -46.26(18) . . . . ?
Cu1 P1 C16 C21 131.01(18) . . . . ?
Cu1 P1 C37 C38 -25.6(2) . . . . ?
Cu1 P1 C37 C42 152.52(17) . . . . ?
Cu1 P1 C31 C32 104.20(19) . . . . ?
Cu1 P1 C31 C36 -74.8(2) . . . . ?
Cu1 P2 C25 C26 -125.19(18) . . . . ?
Cu1 P2 C25 C24 49.63(17) . . . . ?
Cu1 P2 C43 C44 -166.71(18) . . . . ?
Cu1 P2 C43 C48 10.1(2) . . . . ?
Cu1 P2 C49 C50 -152.92(18) . . . . ?
Cu1 P2 C49 C54 29.8(2) . . . . ?
Cu1 N1 C5 C6 3.8(3) . . . . ?
Cu1 N1 C5 C4 -174.3(2) . . . . ?
Cu1 N1 C1 C12 -8.0(3) . . . . ?
Cu1 N1 C1 C2 172.22(19) . . . . ?
Cu1 N2 C6 C5 23.4(3) . . . . ?
Cu1 N2 C6 C7 -157.9(2) . . . . ?
Cu1 N2 C10 C9 157.4(2) . . . . ?
Cu1 N2 C10 C11 -23.7(4) . . . . ?
P1 C16 C21 C20 -175.30(18) . . . . ?
P1 C37 C38 C39 176.46(19) . . . . ?
P1 C37 C42 C41 -176.13(18) . . . . ?
P1 C31 C32 C33 -179.06(19) . . . . ?
P1 C31 C36 C35 180.0(2) . . . . ?
P2 C25 C26 C27 173.16(17) . . . . ?
P2 C25 C24 O1 4.4(2) . . . . ?
P2 C25 C24 C23 -173.55(17) . . . . ?
P2 C43 C44 C45 177.2(2) . . . . ?
P2 C43 C48 C47 -176.7(2) . . . . ?
P2 C49 C50 C51 -175.3(2) . . . . ?
P2 C49 C54 C53 175.7(2) . . . . ?
O1 C17 C16 P1 -6.6(3) . . . . ?
O1 C17 C16 C21 175.89(18) . . . . ?
O1 C17 C18 C19 -177.24(19) . . . . ?
O1 C17 C18 C22 -0.6(3) . . . . ?
N1 C5 C6 N2 -18.8(3) . . . . ?
N1 C5 C6 C7 162.4(2) . . . . ?
N1 C5 C4 C3 0.7(4) . . . . ?
N1 C1 C2 C3 1.7(4) . . . . ?
N2 C6 C7 C8 -3.6(4) . . . . ?
N2 C10 C9 C8 -1.2(4) . . . . ?
C17 O1 C24 C25 -145.12(18) . . . . ?
C17 O1 C24 C23 32.9(3) . . . . ?
C17 C16 C21 C20 2.0(3) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C17 C18 C22 C23 33.1(3) . . . . ?
C17 C18 C22 C29 -84.0(2) . . . . ?
C17 C18 C22 C30 156.0(2) . . . . ?
C16 P1 C37 C38 97.77(19) . . . . ?
C16 P1 C37 C42 -84.1(2) . . . . ?
C16 P1 C31 C32 -20.4(2) . . . . ?
C16 P1 C31 C36 160.56(19) . . . . ?
C16 C17 C18 C19 1.9(3) . . . . ?
C16 C17 C18 C22 178.6(2) . . . . ?
C16 C21 C20 C19 0.6(4) . . . . ?
C25 P2 C43 C44 70.1(2) . . . . ?
C25 P2 C43 C48 -113.08(19) . . . . ?
C25 P2 C49 C50 -28.0(2) . . . . ?
C25 P2 C49 C54 154.7(2) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C25 C24 O1 179.66(18) . . . . ?
C26 C25 C24 C23 1.7(3) . . . . ?
C26 C27 C28 C23 1.5(3) . . . . ?
C24 O1 C17 C16 146.31(18) . . . . ?
C24 O1 C17 C18 -34.4(3) . . . . ?
C24 C25 C26 C27 -1.7(3) . . . . ?
C24 C23 C28 C27 -1.5(3) . . . . ?
C24 C23 C22 C18 -34.5(3) . . . . ?
C24 C23 C22 C29 82.0(2) . . . . ?
C24 C23 C22 C30 -157.7(2) . . . . ?
C37 P1 C16 C17 -170.55(17) . . . . ?
C37 P1 C16 C21 6.7(2) . . . . ?
C37 P1 C31 C32 -128.1(2) . . . . ?
C37 P1 C31 C36 52.8(2) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C18 C17 C16 P1 174.14(17) . . . . ?
C18 C17 C16 C21 -3.3(3) . . . . ?
C18 C19 C20 C21 -2.0(4) . . . . ?
C31 P1 C16 C17 82.44(18) . . . . ?
C31 P1 C16 C21 -100.3(2) . . . . ?
C31 P1 C37 C38 -156.21(18) . . . . ?
C31 P1 C37 C42 21.9(2) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C19 C18 C22 C23 -150.6(2) . . . . ?
C19 C18 C22 C29 92.4(3) . . . . ?
C19 C18 C22 C30 -27.6(3) . . . . ?
C43 P2 C25 C26 -1.9(2) . . . . ?
C43 P2 C25 C24 172.97(16) . . . . ?
C43 P2 C49 C50 80.0(2) . . . . ?
C43 P2 C49 C54 -97.3(2) . . . . ?
C43 C44 C45 C46 -1.1(4) . . . . ?
C43 C48 C47 C46 -0.4(4) . . . . ?
C28 C23 C24 O1 -178.01(18) . . . . ?
C28 C23 C24 C25 -0.2(3) . . . . ?
C28 C23 C22 C18 147.0(2) . . . . ?
C28 C23 C22 C29 -96.5(3) . . . . ?
C28 C23 C22 C30 23.8(3) . . . . ?
C49 P2 C25 C26 105.0(2) . . . . ?
C49 P2 C25 C24 -80.15(17) . . . . ?
C49 P2 C43 C44 -35.2(2) . . . . ?
C49 P2 C43 C48 141.67(19) . . . . ?
C49 C50 C51 C52 -1.0(4) . . . . ?
C49 C54 C53 C52 0.3(5) . . . . ?
C38 C37 C42 C41 2.0(3) . . . . ?
C32 C31 C36 C35 0.9(4) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C41 C40 C39 C38 1.4(4) . . . . ?
C42 C37 C38 C39 -1.8(4) . . . . ?
C42 C41 C40 C39 -1.2(4) . . . . ?
C22 C23 C24 O1 3.4(3) . . . . ?
C22 C23 C24 C25 -178.78(19) . . . . ?
C22 C23 C28 C27 177.0(2) . . . . ?
C22 C18 C19 C20 -175.7(2) . . . . ?
C12 C1 C2 C3 -178.1(3) . . . . ?
C12 C13 C14 C15 -126.6(3) . . . . ?
C50 C49 C54 C53 -1.7(4) . . . . ?
C50 C51 C52 C53 -0.5(5) . . . . ?
C44 C43 C48 C47 0.3(4) . . . . ?
C44 C45 C46 C47 1.0(4) . . . . ?
C5 N1 C1 C12 178.0(2) . . . . ?
C5 N1 C1 C2 -1.8(4) . . . . ?
C5 C6 C7 C8 175.1(3) . . . . ?
C5 C4 C3 C2 -0.8(5) . . . . ?
C48 C43 C44 C45 0.4(4) . . . . ?
C40 C41 C42 C37 -0.5(4) . . . . ?
C51 C52 C53 C54 0.8(5) . . . . ?
C1 N1 C5 C6 178.8(2) . . . . ?
C1 N1 C5 C4 0.6(4) . . . . ?
C1 C12 C13 C14 62.6(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C6 N2 C10 C9 -3.9(4) . . . . ?
C6 N2 C10 C11 175.0(3) . . . . ?
C6 C5 C4 C3 -177.4(3) . . . . ?
C6 C7 C8 C9 -1.7(5) . . . . ?
C54 C49 C50 C51 2.0(4) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C13 C12 C1 N1 -136.4(2) . . . . ?
C13 C12 C1 C2 43.4(3) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
C36 C35 C34 C33 -0.1(4) . . . . ?
C10 N2 C6 C5 -172.3(2) . . . . ?
C10 N2 C6 C7 6.4(4) . . . . ?
C10 C9 C8 C7 4.0(5) . . . . ?
C4 C5 C6 N2 159.3(2) . . . . ?
C4 C5 C6 C7 -19.4(4) . . . . ?
C34 C35 C36 C31 -0.9(4) . . . . ?
C11 C10 C9 C8 179.9(3) . . . . ?

_olex2_date_sample_data_collection 2021-12-09
_olex2_date_sample_submission    2021-12-04
_olex2_exptl_crystal_mounting_method 
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id WOJ093
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_woj057_150k
_database_code_depnum_ccdc_archive 'CCDC 2171125'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jannika.woehler@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 Cu N2 O P2, F6 P, 1[CH2Cl2]'
_chemical_formula_sum            'C55 H50 Cl2 Cu F6 N2 O P3'
_chemical_formula_weight         1096.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9227(5)
_cell_length_b                   13.4650(6)
_cell_length_c                   18.5972(8)
_cell_angle_alpha                104.521(3)
_cell_angle_beta                 98.067(4)
_cell_angle_gamma                110.792(3)
_cell_volume                     2613.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    78381
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.61
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  0.2058
_exptl_absorpt_correction_T_min  0.0710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -17 30 0.3859
-1 30 -29 0.1272
8 -30 19 0.2402
15 1 -1 0.1414
-30 -2 1 0.1151

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40293
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.389
_diffrn_reflns_theta_min         2.537
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8577
_reflns_number_total             9708
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9708
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1428P)²+1.9527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2330
_refine_special_details          
;
1 CH2Cl2 solvent molecule was found using hte solvent mask and its 
contribution was added to all of the formuale and numbers.
the substituents on the bpy ligand are disordered over two orientations with 
50-50 occupancy. sadi restraints were used.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C58-C15 \\sim C14-C13 \\sim C21-C19 \\sim C20-C19
 with sigma of 0.02
 C21-C19 \\sim C20-C19 \\sim C14-C13 \\sim C58-C15
 with sigma of 0.005
3. Others
 Fixed Sof: H11A(0.5) H11B(0.5) H11C(0.5) H11D(0.5) H19A(0.5) H19(0.5)
 C12(0.5) H12A(0.5) H12B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5)
 H15(0.5) C13(0.5) H13(0.5) C58(0.5) H58A(0.5) H58B(0.5)
4.a Riding coordinates:
 C58(H58A,H58B)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11(H11C,H11D), C17(H17A,H17B), C18(H18A,H18B), C12(H12A,
 H12B), C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C53(H53), C44(H44), C39(H39), C47(H47), C51(H51),
 C48(H48), C36(H36), C43(H43), C38(H38), C23(H23), C49(H49), C7(H7), C27(H27),
 C37(H37), C50(H50), C54(H54), C26(H26), C9(H9), C8(H8), C57(H57), C29(H29),
 C33(H33), C31(H31), C30(H30), C24(H24), C4(H4), C55(H55), C2(H2), C25(H25),
 C32(H32), C3(H3), C56(H56), C19(H19A), C19(H19), C15(H15), C13(H13)
4.d X=CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C14(H14A,H14B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34496(4) 0.59849(4) 0.30502(3) 0.03917(18) Uani 1 1 d . . . . .
P1 P 0.17002(8) 0.62103(6) 0.25975(5) 0.0380(2) Uani 1 1 d . . . . .
P2 P 0.39857(8) 0.49647(6) 0.20860(4) 0.0376(2) Uani 1 1 d . . . . .
P3 P 0.02773(10) 0.05873(8) 0.32432(6) 0.0545(3) Uani 1 1 d . . . . .
O1 O 0.3086(2) 0.62921(18) 0.13727(12) 0.0396(5) Uani 1 1 d . . . . .
F1 F -0.1035(2) 0.0661(2) 0.31318(16) 0.0725(7) Uani 1 1 d . . . . .
F4 F 0.1597(2) 0.0508(2) 0.33623(17) 0.0731(7) Uani 1 1 d . . . . .
F6 F 0.0860(3) 0.1736(2) 0.39440(15) 0.0741(7) Uani 1 1 d . . . . .
F3 F -0.0068(3) -0.0068(2) 0.38359(17) 0.0766(7) Uani 1 1 d . . . . .
F2 F 0.0634(3) 0.1279(2) 0.26707(16) 0.0788(8) Uani 1 1 d . . . . .
N2 N 0.5088(3) 0.7403(2) 0.37252(16) 0.0410(6) Uani 1 1 d . . . . .
F5 F -0.0292(3) -0.0558(2) 0.25575(18) 0.0876(9) Uani 1 1 d . . . . .
N1 N 0.3554(3) 0.5718(2) 0.41277(16) 0.0424(6) Uani 1 1 d . . . . .
C40 C 0.2388(3) 0.5166(3) 0.09511(18) 0.0390(7) Uani 1 1 d . . . . .
C41 C 0.1411(3) 0.4818(3) 0.03261(19) 0.0431(7) Uani 1 1 d . . . . .
H41 H 0.116303 0.534771 0.017414 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5404(3) 0.5756(3) 0.18528(18) 0.0395(7) Uani 1 1 d . . . . .
C45 C 0.2795(3) 0.4412(3) 0.11873(18) 0.0385(7) Uani 1 1 d . . . . .
C22 C 0.0290(3) 0.4984(3) 0.19883(19) 0.0434(7) Uani 1 1 d . . . . .
C35 C 0.2516(3) 0.7047(2) 0.14455(19) 0.0398(7) Uani 1 1 d . . . . .
C6 C 0.5544(3) 0.7251(3) 0.43807(19) 0.0447(7) Uani 1 1 d . . . . .
C34 C 0.1872(3) 0.7146(3) 0.20123(19) 0.0406(7) Uani 1 1 d . . . . .
C52 C 0.4209(3) 0.3715(3) 0.21525(19) 0.0421(7) Uani 1 1 d . . . . .
C42 C 0.0788(3) 0.3672(3) -0.00814(19) 0.0444(7) Uani 1 1 d . . . . .
H42 H 0.009671 0.341446 -0.050720 0.053 Uiso 1 1 calc R U . . .
C53 C 0.3461(3) 0.3038(3) 0.2505(2) 0.0470(8) Uani 1 1 d . . . . .
H53 H 0.287413 0.325247 0.272285 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2163(3) 0.3271(3) 0.0760(2) 0.0433(7) Uani 1 1 d . . . . .
H44 H 0.241492 0.273738 0.090257 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1430(3) 0.7993(3) 0.2114(2) 0.0439(7) Uani 1 1 d . . . . .
H39 H 0.098420 0.808574 0.249267 0.053 Uiso 1 1 calc R U . . .
C47 C 0.6486(3) 0.6356(3) 0.24431(19) 0.0431(7) Uani 1 1 d . . . . .
H47 H 0.647303 0.631736 0.294521 0.052 Uiso 1 1 calc R U . . .
C51 C 0.5446(3) 0.5807(3) 0.1119(2) 0.0464(8) Uani 1 1 d . . . . .
H51 H 0.471898 0.540536 0.070764 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7575(3) 0.7004(3) 0.2311(2) 0.0465(8) Uani 1 1 d . . . . .
H48 H 0.830094 0.741752 0.272292 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5850(3) 0.8212(3) 0.3499(2) 0.0445(7) Uani 1 1 d . . . . .
C36 C 0.2722(3) 0.7740(3) 0.1001(2) 0.0457(7) Uani 1 1 d . . . . .
H36 H 0.316326 0.764754 0.061956 0.055 Uiso 1 1 calc R U . . .
C28 C 0.1197(4) 0.6888(3) 0.3400(2) 0.0451(7) Uani 1 1 d . . . . .
C43 C 0.1174(3) 0.2914(3) 0.0133(2) 0.0467(8) Uani 1 1 d . . . . .
H43 H 0.075643 0.213657 -0.015331 0.056 Uiso 1 1 calc R U . . .
C38 C 0.1629(4) 0.8697(3) 0.1672(2) 0.0472(8) Uani 1 1 d . . . . .
H38 H 0.131786 0.926462 0.175149 0.057 Uiso 1 1 calc R U . . .
C23 C 0.0243(4) 0.3910(3) 0.1875(2) 0.0482(8) Uani 1 1 d . . . . .
H23 H 0.094836 0.381451 0.209922 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4649(4) 0.6417(3) 0.4637(2) 0.0468(8) Uani 1 1 d . . . . .
C49 C 0.7613(3) 0.7053(3) 0.1579(2) 0.0487(8) Uani 1 1 d . . . . .
H49 H 0.836131 0.749970 0.148545 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6771(4) 0.7860(3) 0.4791(2) 0.0535(9) Uani 1 1 d . . . . .
H7 H 0.707844 0.771924 0.523732 0.064 Uiso 1 1 calc R U . . .
C27 C -0.0741(3) 0.5109(3) 0.1648(2) 0.0506(8) Uani 1 1 d . . . . .
H27 H -0.071747 0.583944 0.171289 0.061 Uiso 1 1 calc R U . . .
C37 C 0.2271(4) 0.8587(3) 0.1119(2) 0.0500(8) Uani 1 1 d . . . . .
H37 H 0.240838 0.907632 0.082062 0.060 Uiso 1 1 calc R U . . .
C50 C 0.6550(4) 0.6445(3) 0.0987(2) 0.0526(9) Uani 1 1 d . . . . .
H50 H 0.657546 0.646374 0.048231 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5321(4) 0.8398(3) 0.2780(2) 0.0504(8) Uani 1 1 d . . . . .
H11A H 0.468068 0.767835 0.241592 0.060 Uiso 0.5 1 calc R U P A 1
H11B H 0.598659 0.868400 0.252602 0.060 Uiso 0.5 1 calc R U P A 1
H11C H 0.443574 0.787211 0.258113 0.060 Uiso 0.5 1 calc R U P B 2
H11D H 0.575460 0.820196 0.238570 0.060 Uiso 0.5 1 calc R U P B 2
C1 C 0.2685(4) 0.4977(3) 0.4344(2) 0.0494(8) Uani 1 1 d . . . . .
C54 C 0.3561(4) 0.2053(3) 0.2541(2) 0.0542(9) Uani 1 1 d . . . . .
H54 H 0.303784 0.159369 0.277656 0.065 Uiso 1 1 calc R U . . .
C26 C -0.1800(4) 0.4177(4) 0.1217(2) 0.0623(11) Uani 1 1 d . . . . .
H26 H -0.250297 0.427024 0.098548 0.075 Uiso 1 1 calc R U . . .
C9 C 0.7073(4) 0.8863(3) 0.3900(2) 0.0520(8) Uani 1 1 d . . . . .
H9 H 0.758251 0.943351 0.373034 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1450(4) 0.4268(3) 0.3786(2) 0.0521(8) Uani 1 1 d . . . . .
H17A H 0.139440 0.349595 0.357258 0.063 Uiso 1 1 calc R U . . .
H17B H 0.138582 0.457033 0.335593 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7545(4) 0.8673(3) 0.4548(2) 0.0538(9) Uani 1 1 d . . . . .
H8 H 0.838927 0.909651 0.482341 0.065 Uiso 1 1 calc R U . . .
C57 C 0.5087(5) 0.3406(4) 0.1858(3) 0.0642(11) Uani 1 1 d . . . . .
H57 H 0.562809 0.386774 0.163208 0.077 Uiso 1 1 calc R U . . .
C29 C -0.0015(4) 0.6586(3) 0.3446(2) 0.0529(9) Uani 1 1 d . . . . .
H29 H -0.066231 0.597686 0.304792 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2130(4) 0.7749(3) 0.3999(2) 0.0588(10) Uani 1 1 d . . . . .
H33 H 0.297115 0.793759 0.398287 0.071 Uiso 1 1 calc R U . . .
C31 C 0.0648(5) 0.8055(4) 0.4658(2) 0.0679(12) Uani 1 1 d . . . . .
H31 H 0.045841 0.846498 0.508303 0.082 Uiso 1 1 calc R U . . .
C30 C -0.0290(4) 0.7176(4) 0.4079(2) 0.0603(10) Uani 1 1 d . . . . .
H30 H -0.112619 0.696995 0.411037 0.072 Uiso 1 1 calc R U . . .
C24 C -0.0825(4) 0.2973(3) 0.1439(2) 0.0630(11) Uani 1 1 d . . . . .
H24 H -0.084951 0.224038 0.136144 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4912(4) 0.6379(4) 0.5377(2) 0.0611(10) Uani 1 1 d . . . . .
H4 H 0.568418 0.688341 0.572996 0.073 Uiso 1 1 calc R U . . .
C55 C 0.4417(5) 0.1750(3) 0.2236(3) 0.0637(11) Uani 1 1 d . . . . .
H55 H 0.449019 0.107780 0.226024 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2943(5) 0.4891(4) 0.5080(3) 0.0686(11) Uani 1 1 d . . . . .
H2 H 0.234908 0.433511 0.522045 0.082 Uiso 1 1 calc R U . . .
C25 C -0.1850(4) 0.3114(4) 0.1118(2) 0.0670(12) Uani 1 1 d . . . . .
H25 H -0.258985 0.247699 0.082803 0.080 Uiso 1 1 calc R U . . .
C32 C 0.1852(5) 0.8337(4) 0.4620(3) 0.0716(12) Uani 1 1 d . . . . .
H32 H 0.249940 0.893931 0.502246 0.086 Uiso 1 1 calc R U . . .
C3 C 0.4045(5) 0.5604(5) 0.5593(3) 0.0739(13) Uani 1 1 d . . . . .
H3 H 0.421296 0.556507 0.609776 0.089 Uiso 1 1 calc R U . . .
C56 C 0.5170(5) 0.2416(4) 0.1896(4) 0.0805(16) Uani 1 1 d . . . . .
H56 H 0.575870 0.219674 0.168324 0.097 Uiso 1 1 calc R U . . .
C18 C 0.0364(5) 0.4219(5) 0.4139(3) 0.0741(13) Uani 1 1 d . . . . .
H18A H 0.041700 0.390115 0.456246 0.089 Uiso 1 1 calc R U . . .
H18B H 0.042760 0.499199 0.436223 0.089 Uiso 1 1 calc R U . . .
C19 C -0.0854(5) 0.3534(6) 0.3579(3) 0.101(2) Uani 1 1 d D . . . .
H19A H -0.090535 0.282634 0.328185 0.122 Uiso 0.5 1 calc R U P C 2
H19 H -0.084637 0.346338 0.305890 0.122 Uiso 0.5 1 calc R U P D 1
C12 C 0.4737(12) 0.9263(8) 0.2999(6) 0.068(3) Uani 0.5 1 d . . P E 1
H12A H 0.432710 0.931722 0.251800 0.082 Uiso 0.5 1 calc R U P E 1
H12B H 0.408066 0.895676 0.325405 0.082 Uiso 0.5 1 calc R U P E 1
C20 C -0.1808(8) 0.3660(9) 0.3408(6) 0.075(2) Uiso 0.5 1 d D . P F 2
H20A H -0.186731 0.433631 0.366672 0.090 Uiso 0.5 1 calc R U P F 2
H20B H -0.249225 0.308081 0.301474 0.090 Uiso 0.5 1 calc R U P F 2
C21 C -0.1867(9) 0.3046(11) 0.3680(9) 0.108(4) Uiso 0.5 1 d D . P F 1
H21A H -0.195141 0.307601 0.418465 0.129 Uiso 0.5 1 calc R U P F 1
H21B H -0.257127 0.263520 0.325416 0.129 Uiso 0.5 1 calc R U P F 1
C16 C 0.5412(10) 0.9579(7) 0.2875(5) 0.0531(19) Uani 0.5 1 d . . P E 2
H16A H 0.628972 1.011977 0.309006 0.064 Uiso 0.5 1 calc R U P E 2
H16B H 0.511857 0.963285 0.236726 0.064 Uiso 0.5 1 calc R U P E 2
C14 C 0.5328(16) 1.0964(13) 0.4029(8) 0.098(4) Uiso 0.5 1 d D . P E 1
H14A H 0.455044 1.066991 0.414525 0.118 Uiso 0.5 1 calc R U P E 1
H14B H 0.592104 1.169848 0.432555 0.118 Uiso 0.5 1 calc R U P E 1
C15 C 0.4643(10) 0.9878(8) 0.3403(5) 0.060(2) Uani 0.5 1 d D . P E 2
H15 H 0.379023 0.938127 0.322543 0.072 Uiso 0.5 1 calc R U P E 2
C13 C 0.5566(12) 1.0398(9) 0.3497(6) 0.085(3) Uani 0.5 1 d D . P E 1
H13 H 0.635369 1.072349 0.339899 0.102 Uiso 0.5 1 calc R U P E 1
C58 C 0.4881(15) 1.0624(11) 0.4011(6) 0.091(4) Uiso 0.5 1 d D . P E 2
H58A H 0.429898 1.065952 0.422826 0.110 Uiso 0.5 1 d R U P E 2
H58B H 0.563158 1.111132 0.422076 0.110 Uiso 0.5 1 d R U P E 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 P1 2.2883(9) . ?
Cu1 P2 2.2849(9) . ?
Cu1 N2 2.121(3) . ?
Cu1 N1 2.117(3) . ?
P1 C22 1.842(4) . ?
P1 C34 1.839(4) . ?
P1 C28 1.838(3) . ?
P2 C46 1.828(3) . ?
P2 C45 1.823(3) . ?
P2 C52 1.826(3) . ?
P3 F1 1.590(3) . ?
P3 F4 1.603(3) . ?
P3 F6 1.596(3) . ?
P3 F3 1.588(3) . ?
P3 F2 1.589(3) . ?
P3 F5 1.579(3) . ?
O1 C40 1.390(4) . ?
O1 C35 1.401(4) . ?
N2 C6 1.358(4) . ?
N2 C10 1.350(4) . ?
N1 C5 1.349(5) . ?
N1 C1 1.347(5) . ?
C40 C41 1.374(5) . ?
C40 C45 1.404(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(5) . ?
C46 C47 1.393(5) . ?
C46 C51 1.391(5) . ?
C45 C44 1.399(4) . ?
C22 C23 1.387(5) . ?
C22 C27 1.387(5) . ?
C35 C34 1.395(5) . ?
C35 C36 1.377(5) . ?
C6 C5 1.479(5) . ?
C6 C7 1.384(5) . ?
C34 C39 1.400(4) . ?
C52 C53 1.393(5) . ?
C52 C57 1.387(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.385(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.386(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(5) . ?
C10 C11 1.514(5) . ?
C10 C9 1.382(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.408(5) . ?
C28 C29 1.376(6) . ?
C28 C33 1.382(5) . ?
C43 H43 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.374(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C5 C4 1.385(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.378(5) . ?
C37 H37 0.9500 . ?
C50 H50 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.557(12) . ?
C11 C16 1.517(8) . ?
C1 C17 1.493(6) . ?
C1 C2 1.404(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.375(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.520(6) . ?
C8 H8 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.389(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.381(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.376(7) . ?
C31 C32 1.364(7) . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.379(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.372(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(7) . ?
C25 H25 0.9500 . ?
C32 H32 0.9500 . ?
C3 H3 0.9500 . ?
C56 H56 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.479(8) . ?
C19 H19A 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.219(7) . ?
C19 C21 1.220(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.460(14) . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.511(13) . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C14 C13 1.222(7) . ?
C15 H15 0.9500 . ?
C15 C58 1.228(7) . ?
C13 H13 0.9500 . ?
C58 H58A 0.8601 . ?
C58 H58B 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 111.65(3) . . ?
N2 Cu1 P1 120.19(8) . . ?
N2 Cu1 P2 107.25(8) . . ?
N1 Cu1 P1 113.91(8) . . ?
N1 Cu1 P2 121.07(8) . . ?
N1 Cu1 N2 79.50(11) . . ?
C22 P1 Cu1 120.26(11) . . ?
C34 P1 Cu1 115.89(11) . . ?
C34 P1 C22 100.85(15) . . ?
C28 P1 Cu1 110.30(12) . . ?
C28 P1 C22 104.76(16) . . ?
C28 P1 C34 102.84(15) . . ?
C46 P2 Cu1 115.11(10) . . ?
C45 P2 Cu1 110.68(10) . . ?
C45 P2 C46 104.05(14) . . ?
C45 P2 C52 102.24(15) . . ?
C52 P2 Cu1 120.45(11) . . ?
C52 P2 C46 102.38(15) . . ?
F1 P3 F4 179.43(17) . . ?
F1 P3 F6 90.34(15) . . ?
F6 P3 F4 89.56(15) . . ?
F3 P3 F1 89.80(15) . . ?
F3 P3 F4 89.64(15) . . ?
F3 P3 F6 88.69(17) . . ?
F3 P3 F2 178.22(17) . . ?
F2 P3 F1 89.94(16) . . ?
F2 P3 F4 90.62(16) . . ?
F2 P3 F6 89.56(16) . . ?
F5 P3 F1 90.18(16) . . ?
F5 P3 F4 89.91(16) . . ?
F5 P3 F6 179.14(18) . . ?
F5 P3 F3 90.63(18) . . ?
F5 P3 F2 91.13(18) . . ?
C40 O1 C35 119.4(2) . . ?
C6 N2 Cu1 110.9(2) . . ?
C10 N2 Cu1 128.1(2) . . ?
C10 N2 C6 118.1(3) . . ?
C5 N1 Cu1 112.1(2) . . ?
C1 N1 Cu1 128.3(2) . . ?
C1 N1 C5 119.6(3) . . ?
O1 C40 C45 115.0(3) . . ?
C41 C40 O1 122.5(3) . . ?
C41 C40 C45 122.4(3) . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.8(3) . . ?
C42 C41 H41 120.6 . . ?
C47 C46 P2 118.3(2) . . ?
C51 C46 P2 123.1(3) . . ?
C51 C46 C47 118.6(3) . . ?
C40 C45 P2 117.8(2) . . ?
C44 C45 P2 124.4(3) . . ?
C44 C45 C40 117.5(3) . . ?
C23 C22 P1 119.8(3) . . ?
C27 C22 P1 121.3(3) . . ?
C27 C22 C23 118.9(3) . . ?
C34 C35 O1 119.2(3) . . ?
C36 C35 O1 117.8(3) . . ?
C36 C35 C34 122.7(3) . . ?
N2 C6 C5 116.1(3) . . ?
N2 C6 C7 121.7(3) . . ?
C7 C6 C5 122.2(3) . . ?
C35 C34 P1 119.0(2) . . ?
C35 C34 C39 116.9(3) . . ?
C39 C34 P1 124.1(3) . . ?
C53 C52 P2 118.8(3) . . ?
C57 C52 P2 122.5(3) . . ?
C57 C52 C53 118.7(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(3) . . ?
C54 C53 H53 119.5 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.7 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(3) . . ?
C48 C47 H47 119.4 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
N2 C10 C11 117.7(3) . . ?
N2 C10 C9 122.4(3) . . ?
C9 C10 C11 119.9(3) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.1(3) . . ?
C37 C36 H36 120.4 . . ?
C29 C28 P1 124.9(3) . . ?
C29 C28 C33 119.2(3) . . ?
C33 C28 P1 115.9(3) . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C39 C38 H38 119.6 . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.6 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
N1 C5 C6 117.2(3) . . ?
N1 C5 C4 121.5(4) . . ?
C4 C5 C6 121.2(4) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(3) . . ?
C50 C49 H49 120.4 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 H37 120.4 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C10 C11 H11C 108.4 . . ?
C10 C11 H11D 108.4 . . ?
C10 C11 C12 109.3(4) . . ?
C10 C11 C16 115.7(4) . . ?
H11A C11 H11B 108.3 . . ?
H11C C11 H11D 107.4 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C16 C11 H11C 108.4 . . ?
C16 C11 H11D 108.4 . . ?
N1 C1 C17 118.5(3) . . ?
N1 C1 C2 120.1(4) . . ?
C2 C1 C17 121.4(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.7(4) . . ?
C55 C54 H54 120.2 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C1 C17 H17A 108.9 . . ?
C1 C17 H17B 108.9 . . ?
C1 C17 C18 113.4(3) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C7 C8 C9 119.0(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C52 C57 H57 120.2 . . ?
C52 C57 C56 119.6(4) . . ?
C56 C57 H57 120.2 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.7(4) . . ?
C32 C33 H33 119.7 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 119.9(4) . . ?
C56 C55 H55 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121.1(4) . . ?
C55 C56 H56 119.4 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 113.0(4) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 112.3 . . ?
C18 C19 H19 114.9 . . ?
C20 C19 C18 135.3(9) . . ?
C20 C19 H19A 112.3 . . ?
C21 C19 C18 130.2(9) . . ?
C21 C19 H19 114.9 . . ?
C11 C12 H12A 107.9 . . ?
C11 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 C11 117.4(9) . . ?
C13 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C19 C21 H21A 120.0 . . ?
C19 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 C11 110.8(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H14A C14 H14B 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
C16 C15 H15 113.1 . . ?
C58 C15 C16 133.9(13) . . ?
C58 C15 H15 113.1 . . ?
C12 C13 H13 117.4 . . ?
C14 C13 C12 125.3(16) . . ?
C14 C13 H13 117.4 . . ?
C15 C58 H58A 120.1 . . ?
C15 C58 H58B 119.9 . . ?
H58A C58 H58B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C22 C23 7.3(3) . . . . ?
Cu1 P1 C22 C27 -173.8(2) . . . . ?
Cu1 P1 C34 C35 44.9(3) . . . . ?
Cu1 P1 C34 C39 -132.9(3) . . . . ?
Cu1 P1 C28 C29 -138.3(3) . . . . ?
Cu1 P1 C28 C33 40.4(3) . . . . ?
Cu1 P2 C46 C47 54.3(3) . . . . ?
Cu1 P2 C46 C51 -124.1(3) . . . . ?
Cu1 P2 C45 C40 50.5(3) . . . . ?
Cu1 P2 C45 C44 -122.1(3) . . . . ?
Cu1 P2 C52 C53 35.1(3) . . . . ?
Cu1 P2 C52 C57 -145.6(3) . . . . ?
Cu1 N2 C6 C5 -22.2(3) . . . . ?
Cu1 N2 C6 C7 159.1(3) . . . . ?
Cu1 N2 C10 C11 22.9(4) . . . . ?
Cu1 N2 C10 C9 -157.4(3) . . . . ?
Cu1 N1 C5 C6 2.0(4) . . . . ?
Cu1 N1 C5 C4 -179.6(3) . . . . ?
Cu1 N1 C1 C17 -3.2(5) . . . . ?
Cu1 N1 C1 C2 177.5(3) . . . . ?
P1 C22 C23 C24 177.9(3) . . . . ?
P1 C22 C27 C26 -177.7(3) . . . . ?
P1 C34 C39 C38 177.6(3) . . . . ?
P1 C28 C29 C30 -178.9(3) . . . . ?
P1 C28 C33 C32 178.1(4) . . . . ?
P2 C46 C47 C48 -177.5(2) . . . . ?
P2 C46 C51 C50 178.5(3) . . . . ?
P2 C45 C44 C43 172.4(3) . . . . ?
P2 C52 C53 C54 177.3(3) . . . . ?
P2 C52 C57 C56 -177.0(4) . . . . ?
O1 C40 C41 C42 177.7(3) . . . . ?
O1 C40 C45 P2 9.8(4) . . . . ?
O1 C40 C45 C44 -177.0(3) . . . . ?
O1 C35 C34 P1 -4.4(4) . . . . ?
O1 C35 C34 C39 173.6(3) . . . . ?
O1 C35 C36 C37 -173.3(3) . . . . ?
N2 C6 C5 N1 14.1(4) . . . . ?
N2 C6 C5 C4 -164.3(3) . . . . ?
N2 C6 C7 C8 2.4(5) . . . . ?
N2 C10 C11 C12 88.4(6) . . . . ?
N2 C10 C11 C16 123.0(5) . . . . ?
N2 C10 C9 C8 1.0(5) . . . . ?
N1 C5 C4 C3 0.7(6) . . . . ?
N1 C1 C17 C18 -133.7(4) . . . . ?
N1 C1 C2 C3 4.0(7) . . . . ?
C40 O1 C35 C34 83.6(4) . . . . ?
C40 O1 C35 C36 -102.8(4) . . . . ?
C40 C41 C42 C43 -1.6(5) . . . . ?
C40 C45 C44 C43 -0.2(5) . . . . ?
C41 C40 C45 P2 -173.3(3) . . . . ?
C41 C40 C45 C44 -0.1(5) . . . . ?
C41 C42 C43 C44 1.3(5) . . . . ?
C46 P2 C45 C40 -73.7(3) . . . . ?
C46 P2 C45 C44 113.7(3) . . . . ?
C46 P2 C52 C53 164.4(3) . . . . ?
C46 P2 C52 C57 -16.3(4) . . . . ?
C46 C47 C48 C49 -1.1(5) . . . . ?
C46 C51 C50 C49 -1.3(6) . . . . ?
C45 P2 C46 C47 175.6(2) . . . . ?
C45 P2 C46 C51 -2.8(3) . . . . ?
C45 P2 C52 C53 -88.0(3) . . . . ?
C45 P2 C52 C57 91.3(4) . . . . ?
C45 C40 C41 C42 1.0(5) . . . . ?
C45 C44 C43 C42 -0.4(5) . . . . ?
C22 P1 C34 C35 -86.6(3) . . . . ?
C22 P1 C34 C39 95.6(3) . . . . ?
C22 P1 C28 C29 -7.5(4) . . . . ?
C22 P1 C28 C33 171.2(3) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C22 C27 C26 C25 0.0(6) . . . . ?
C35 O1 C40 C41 32.0(4) . . . . ?
C35 O1 C40 C45 -151.1(3) . . . . ?
C35 C34 C39 C38 -0.2(5) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C6 N2 C10 C11 -178.3(3) . . . . ?
C6 N2 C10 C9 1.5(5) . . . . ?
C6 C5 C4 C3 178.9(4) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C34 P1 C22 C23 136.1(3) . . . . ?
C34 P1 C22 C27 -45.1(3) . . . . ?
C34 P1 C28 C29 97.6(3) . . . . ?
C34 P1 C28 C33 -83.7(3) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C34 C39 C38 C37 -0.1(5) . . . . ?
C52 P2 C46 C47 -78.2(3) . . . . ?
C52 P2 C46 C51 103.3(3) . . . . ?
C52 P2 C45 C40 180.0(2) . . . . ?
C52 P2 C45 C44 7.4(3) . . . . ?
C52 C53 C54 C55 0.9(6) . . . . ?
C52 C57 C56 C55 -1.5(9) . . . . ?
C53 C52 C57 C56 2.3(7) . . . . ?
C53 C54 C55 C56 -0.1(7) . . . . ?
C39 C38 C37 C36 0.4(6) . . . . ?
C47 C46 C51 C50 0.1(5) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C51 C46 C47 C48 1.1(5) . . . . ?
C48 C49 C50 C51 1.3(6) . . . . ?
C10 N2 C6 C5 175.4(3) . . . . ?
C10 N2 C6 C7 -3.2(5) . . . . ?
C10 C11 C12 C13 63.1(11) . . . . ?
C10 C11 C16 C15 -64.6(8) . . . . ?
C10 C9 C8 C7 -1.8(5) . . . . ?
C36 C35 C34 P1 -177.7(3) . . . . ?
C36 C35 C34 C39 0.2(5) . . . . ?
C28 P1 C22 C23 -117.4(3) . . . . ?
C28 P1 C22 C27 61.5(3) . . . . ?
C28 P1 C34 C35 165.3(3) . . . . ?
C28 P1 C34 C39 -12.5(3) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C28 C33 C32 C31 1.6(7) . . . . ?
C23 C22 C27 C26 1.1(5) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C5 N1 C1 C17 175.8(3) . . . . ?
C5 N1 C1 C2 -3.6(5) . . . . ?
C5 C6 C7 C8 -176.1(3) . . . . ?
C5 C4 C3 C2 -0.2(7) . . . . ?
C7 C6 C5 N1 -167.3(3) . . . . ?
C7 C6 C5 C4 14.4(5) . . . . ?
C27 C22 C23 C24 -0.9(5) . . . . ?
C27 C26 C25 C24 -1.3(6) . . . . ?
C11 C10 C9 C8 -179.2(3) . . . . ?
C11 C12 C13 C14 -138.6(14) . . . . ?
C11 C16 C15 C58 121.2(14) . . . . ?
C1 N1 C5 C6 -177.1(3) . . . . ?
C1 N1 C5 C4 1.3(5) . . . . ?
C1 C17 C18 C19 178.8(5) . . . . ?
C1 C2 C3 C4 -2.1(8) . . . . ?
C54 C55 C56 C57 0.4(9) . . . . ?
C9 C10 C11 C12 -91.3(6) . . . . ?
C9 C10 C11 C16 -56.7(6) . . . . ?
C17 C1 C2 C3 -175.3(4) . . . . ?
C17 C18 C19 C20 -131.9(9) . . . . ?
C17 C18 C19 C21 155.7(11) . . . . ?
C57 C52 C53 C54 -2.0(6) . . . . ?
C29 C28 C33 C32 -3.1(6) . . . . ?
C33 C28 C29 C30 2.5(6) . . . . ?
C30 C31 C32 C33 0.6(8) . . . . ?
C2 C1 C17 C18 45.7(5) . . . . ?
C32 C31 C30 C29 -1.3(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.890 0.000 0.000 384.1 90.4 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-08-17
_olex2_date_sample_submission    2021-07-18
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id WOJ057_150K
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_woj078_150k
_database_code_depnum_ccdc_archive 'CCDC 2171128'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_audit_creation_date             2021-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jannika.woehler@unibas.ch
alessandro.prescimone@unibas.ch
jannika.woehler@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H52 Cu N2 O P2, F6 P, 0.5[C4H10O]'
_chemical_formula_sum            'C58 H57 Cu F6 N2 O1.50 P3'
_chemical_formula_weight         1076.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7231(3)
_cell_length_b                   14.5309(4)
_cell_length_c                   17.2049(4)
_cell_angle_alpha                88.374(2)
_cell_angle_beta                 73.464(2)
_cell_angle_gamma                67.052(2)
_cell_volume                     2575.89(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    107226
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.05
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  0.2403
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), ?Crystallographic Computing?, Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1118
_exptl_crystal_recrystallization_method 
;
The material was recrystallised from a mixture of DCM and Et2O
by solvent layering
;
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44238
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.784
_diffrn_reflns_theta_min         2.691
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9076
_reflns_number_total             9903
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9903
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1330P)²+2.1140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2053
_refine_special_details          
;
Solvent mask had to be used to treat the solvent region.
(see appropriate section in cif file).
All of the numbers and formulae take that result into account.
one alchilic chain is orientationally disordered and had to be 
refined with some restraints.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C58-C57 = C15-C14
 1.34 with sigma of 0.005
 C58-C13
 2.45 with sigma of 0.005
 C57-C13 \\sim C14-C13
 with sigma of 0.02
 C58-C57 \\sim C15-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C58) = Uanis(C57)
4. Others
 Fixed Sof: C15(0.75) H15A(0.75) H15B(0.75) H13C(0.25) H13D(0.25) H13A(0.75)
 H13B(0.75) C14(0.75) H14(0.75) C57(0.25) H57(0.25) C58(0.25) H58A(0.25)
 H58B(0.25)
5.a Riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C12(H12A,H12B), C13(H13C,H13D), C13(H13A,
 H13B), C58(H58A,H58B)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
5.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C46(H46), C35(H35), C28(H28), C36(H36), C29(H29), C32(H32),
 C44(H44), C22(H22), C50(H50), C41(H41), C30(H30), C43(H43), C42(H42), C31(H31),
  C4(H4), C37(H37), C52(H52), C9(H9), C2(H2), C3(H3), C47(H47), C23(H23),
 C26(H26), C7(H7), C49(H49), C48(H48), C53(H53), C25(H25), C8(H8), C24(H24),
 C56(H56), C19(H19), C54(H54), C55(H55), C14(H14), C57(H57)
5.d X=CH2 refined with riding coordinates:
 C20(H20A,H20B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54371(4) 0.75193(3) 0.78518(2) 0.03481(15) Uani 1 1 d . . . . .
P2 P 0.39715(7) 0.71740(6) 0.74141(4) 0.03443(19) Uani 1 1 d . . . . .
P1 P 0.69395(7) 0.77844(6) 0.67976(4) 0.03445(19) Uani 1 1 d . . . . .
P3 P 0.21416(8) 1.28102(6) 0.81540(5) 0.0423(2) Uani 1 1 d . . . . .
F1 F 0.2356(2) 1.20787(16) 0.88591(12) 0.0538(5) Uani 1 1 d . . . . .
O1 O 0.65123(19) 0.61833(16) 0.61292(12) 0.0365(4) Uani 1 1 d . . . . .
F4 F 0.1392(2) 1.37498(16) 0.88270(14) 0.0608(5) Uani 1 1 d . . . . .
F6 F 0.2890(2) 1.18548(17) 0.74889(12) 0.0602(5) Uani 1 1 d . . . . .
F3 F 0.0811(2) 1.27201(19) 0.82287(15) 0.0636(6) Uani 1 1 d . . . . .
F2 F 0.3482(2) 1.28920(19) 0.80963(17) 0.0669(6) Uani 1 1 d . . . . .
F5 F 0.1962(2) 1.35287(19) 0.74476(14) 0.0683(6) Uani 1 1 d . . . . .
N1 N 0.4668(2) 0.8451(2) 0.89475(15) 0.0372(5) Uani 1 1 d . . . . .
N2 N 0.6482(2) 0.6549(2) 0.85902(15) 0.0388(5) Uani 1 1 d . . . . .
C33 C 0.6588(3) 0.7753(2) 0.58281(17) 0.0356(6) Uani 1 1 d . . . . .
C39 C 0.5775(3) 0.5597(2) 0.62632(18) 0.0358(6) Uani 1 1 d . . . . .
C34 C 0.6316(3) 0.6952(2) 0.56193(17) 0.0361(6) Uani 1 1 d . . . . .
C45 C 0.3249(3) 0.7864(2) 0.66426(18) 0.0381(6) Uani 1 1 d . . . . .
C38 C 0.6476(3) 0.8518(3) 0.53132(19) 0.0411(7) Uani 1 1 d . . . . .
H38 H 0.665813 0.906948 0.543558 0.049 Uiso 1 1 calc R U . . .
C46 C 0.2633(3) 0.7465(3) 0.6240(2) 0.0435(7) Uani 1 1 d . . . . .
H46 H 0.260539 0.682953 0.635774 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7128(3) 0.8972(2) 0.68447(18) 0.0389(6) Uani 1 1 d . . . . .
C35 C 0.5947(3) 0.6906(3) 0.49341(18) 0.0396(6) Uani 1 1 d . . . . .
H35 H 0.577494 0.635229 0.480297 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4637(3) 0.5902(2) 0.69068(18) 0.0362(6) Uani 1 1 d . . . . .
C28 C 0.9329(3) 0.6293(2) 0.58521(19) 0.0385(6) Uani 1 1 d . . . . .
H28 H 0.898059 0.641372 0.540573 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8598(3) 0.6854(2) 0.65999(18) 0.0383(6) Uani 1 1 d . . . . .
C5 C 0.5332(3) 0.8079(3) 0.94892(18) 0.0417(7) Uani 1 1 d . . . . .
C16 C 0.2890(3) 0.9710(2) 0.85500(19) 0.0429(7) Uani 1 1 d . . . . .
H16A H 0.322093 0.917912 0.809785 0.051 Uiso 1 1 calc R U . . .
H16B H 0.305018 1.029544 0.831816 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5831(3) 0.7692(3) 0.44383(19) 0.0466(7) Uani 1 1 d . . . . .
H36 H 0.556426 0.768038 0.396788 0.056 Uiso 1 1 calc R U . . .
C29 C 1.0555(3) 0.5563(3) 0.5755(2) 0.0447(7) Uani 1 1 d . . . . .
H29 H 1.104088 0.518052 0.524414 0.054 Uiso 1 1 calc R U . . .
C32 C 0.9150(3) 0.6670(3) 0.72461(19) 0.0429(7) Uani 1 1 d . . . . .
H32 H 0.867388 0.705247 0.775822 0.052 Uiso 1 1 calc R U . . .
C1 C 0.3638(3) 0.9333(2) 0.91470(19) 0.0403(6) Uani 1 1 d . . . . .
C6 C 0.6416(3) 0.7081(3) 0.92442(19) 0.0415(7) Uani 1 1 d . . . . .
C44 C 0.6285(3) 0.4674(3) 0.5825(2) 0.0454(7) Uani 1 1 d . . . . .
H44 H 0.704305 0.449289 0.537187 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6036(3) 0.9839(3) 0.7180(2) 0.0458(7) Uani 1 1 d . . . . .
H22 H 0.521383 0.980083 0.738114 0.055 Uiso 1 1 calc R U . . .
C51 C 0.2571(3) 0.7217(3) 0.8251(2) 0.0455(7) Uani 1 1 d . . . . .
C50 C 0.3303(3) 0.8780(3) 0.6446(2) 0.0427(7) Uani 1 1 d . . . . .
H50 H 0.372526 0.905592 0.670838 0.051 Uiso 1 1 calc R U . . .
C41 C 0.4037(3) 0.5223(2) 0.7121(2) 0.0410(7) Uani 1 1 d . . . . .
H41 H 0.325612 0.541351 0.755815 0.049 Uiso 1 1 calc R U . . .
C30 C 1.1083(3) 0.5384(3) 0.6400(2) 0.0449(7) Uani 1 1 d . . . . .
H30 H 1.192782 0.488086 0.633164 0.054 Uiso 1 1 calc R U . . .
C43 C 0.5686(3) 0.4013(3) 0.6050(2) 0.0472(7) Uani 1 1 d . . . . .
H43 H 0.604006 0.337203 0.575523 0.057 Uiso 1 1 calc R U . . .
C42 C 0.4566(3) 0.4286(2) 0.6707(2) 0.0436(7) Uani 1 1 d . . . . .
H42 H 0.416709 0.382664 0.686882 0.052 Uiso 1 1 calc R U . . .
C31 C 1.0369(3) 0.5944(3) 0.7141(2) 0.0467(7) Uani 1 1 d . . . . .
H31 H 1.072769 0.582478 0.758263 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7398(3) 0.5615(2) 0.8375(2) 0.0436(7) Uani 1 1 d . . . . .
C4 C 0.4983(4) 0.8584(3) 1.0250(2) 0.0503(8) Uani 1 1 d . . . . .
H4 H 0.544926 0.830126 1.062756 0.060 Uiso 1 1 calc R U . . .
C37 C 0.6100(3) 0.8485(3) 0.4623(2) 0.0478(8) Uani 1 1 d . . . . .
H37 H 0.602832 0.901243 0.427717 0.057 Uiso 1 1 calc R U . . .
C52 C 0.1301(3) 0.7576(3) 0.8203(2) 0.0540(9) Uani 1 1 d . . . . .
H52 H 0.111791 0.781001 0.771305 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8310(4) 0.5196(3) 0.8795(2) 0.0529(8) Uani 1 1 d . . . . .
H9 H 0.894977 0.453092 0.864045 0.064 Uiso 1 1 calc R U . . .
C2 C 0.3273(4) 0.9882(3) 0.9894(2) 0.0505(8) Uani 1 1 d . . . . .
H2 H 0.255895 1.051567 1.002197 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3951(4) 0.9500(3) 1.0443(2) 0.0541(9) Uani 1 1 d . . . . .
H3 H 0.370844 0.986726 1.095336 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1432(3) 1.0018(3) 0.8909(2) 0.0512(8) Uani 1 1 d . . . . .
H17A H 0.108014 1.058594 0.933294 0.061 Uiso 1 1 calc R U . . .
H17B H 0.126360 0.944970 0.917098 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2067(3) 0.7991(3) 0.5676(2) 0.0520(8) Uani 1 1 d . . . . .
H47 H 0.163006 0.772495 0.541856 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6117(4) 1.0753(3) 0.7228(2) 0.0535(8) Uani 1 1 d . . . . .
H23 H 0.535242 1.134036 0.744499 0.064 Uiso 1 1 calc R U . . .
C26 C 0.8329(3) 0.9045(3) 0.6567(3) 0.0551(9) Uani 1 1 d . . . . .
H26 H 0.909095 0.846316 0.633048 0.066 Uiso 1 1 calc R U . . .
C18 C 0.0733(4) 1.0331(3) 0.8251(3) 0.0576(9) Uani 1 1 d . . . . .
H18A H 0.091945 1.088921 0.798219 0.069 Uiso 1 1 calc R U . . .
H18B H 0.107701 0.975808 0.783315 0.069 Uiso 1 1 calc R U . . .
C7 C 0.7323(4) 0.6706(3) 0.9672(2) 0.0574(9) Uani 1 1 d . . . . .
H7 H 0.728237 0.710076 1.011795 0.069 Uiso 1 1 calc R U . . .
C11 C 0.7450(4) 0.5060(3) 0.7638(2) 0.0552(9) Uani 1 1 d . . . . .
H11A H 0.670440 0.488276 0.777239 0.066 Uiso 1 1 d R U . . .
H11B H 0.740940 0.549646 0.720049 0.066 Uiso 1 1 d R U . . .
C49 C 0.2748(4) 0.9294(3) 0.5871(2) 0.0538(8) Uani 1 1 d . . . . .
H49 H 0.278913 0.992215 0.574037 0.065 Uiso 1 1 calc R U . . .
C15 C 1.0005(4) 0.1842(3) 0.5852(3) 0.0506(11) Uani 0.75 1 d D . P A 1
H15A H 1.070540 0.130569 0.570050 0.061 Uiso 0.75 1 d R U P A 1
H15B H 0.931310 0.186969 0.575490 0.061 Uiso 0.75 1 d R U P A 1
C48 C 0.2129(4) 0.8898(3) 0.5481(2) 0.0558(9) Uani 1 1 d . . . . .
H48 H 0.175104 0.925129 0.508331 0.067 Uiso 1 1 calc R U . . .
C53 C 0.0309(4) 0.7586(4) 0.8886(3) 0.0698(13) Uani 1 1 d . . . . .
H53 H -0.055384 0.783116 0.885338 0.084 Uiso 1 1 calc R U . . .
C25 C 0.8413(4) 0.9962(3) 0.6634(3) 0.0692(12) Uani 1 1 d . . . . .
H25 H 0.923449 1.000406 0.645405 0.083 Uiso 1 1 calc R U . . .
C8 C 0.8267(4) 0.5766(3) 0.9443(3) 0.0604(10) Uani 1 1 d . . . . .
H8 H 0.889634 0.550144 0.972613 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7309(4) 1.0816(3) 0.6961(3) 0.0626(10) Uani 1 1 d . . . . .
H24 H 0.736914 1.144495 0.700197 0.075 Uiso 1 1 calc R U . . .
C56 C 0.2802(5) 0.6905(4) 0.8974(2) 0.0731(13) Uani 1 1 d . . . . .
H56 H 0.365604 0.668058 0.901905 0.088 Uiso 1 1 calc R U . . .
C19 C -0.0687(4) 1.0651(4) 0.8591(3) 0.0696(11) Uani 1 1 d . . . . .
H19 H -0.098265 1.015485 0.882666 0.084 Uiso 1 1 calc R U . . .
C54 C 0.0534(5) 0.7260(4) 0.9590(3) 0.0822(16) Uani 1 1 d . . . . .
H54 H -0.015737 0.726362 1.004440 0.099 Uiso 1 1 calc R U . . .
C12 C 0.8681(5) 0.4086(4) 0.7336(3) 0.0737(12) Uani 1 1 d . . . . .
H12A H 0.865653 0.360332 0.773452 0.088 Uiso 1 1 d R U . . .
H12B H 0.942913 0.424462 0.728292 0.088 Uiso 1 1 d R U . . .
C55 C 0.1786(7) 0.6918(6) 0.9643(3) 0.103(2) Uani 1 1 d . . . . .
H55 H 0.195486 0.669071 1.013750 0.123 Uiso 1 1 calc R U . . .
C13 C 0.8829(5) 0.3629(4) 0.6541(3) 0.0826(14) Uani 1 1 d D . . . .
H13C H 0.835139 0.409695 0.621937 0.099 Uiso 0.25 1 d R U P B 2
H13D H 0.863789 0.303515 0.656697 0.099 Uiso 0.25 1 d R U P B 2
H13A H 0.889249 0.410355 0.614007 0.099 Uiso 0.75 1 d R U P C 1
H13B H 0.805769 0.350485 0.659067 0.099 Uiso 0.75 1 d R U P C 1
C14 C 0.9998(5) 0.2644(4) 0.6246(4) 0.0656(14) Uani 0.75 1 d D . P A 1
H14 H 1.078178 0.258288 0.634265 0.079 Uiso 0.75 1 calc R U P A 1
C20 C -0.1548(6) 1.1514(5) 0.8601(5) 0.119(3) Uani 1 1 d . . . . .
H20A H -0.130532 1.203782 0.837350 0.142 Uiso 1 1 calc R U . . .
H20B H -0.243875 1.163893 0.883623 0.142 Uiso 1 1 calc R U . . .
C57 C 1.0270(13) 0.3449(11) 0.6296(6) 0.056(3) Uani 0.25 1 d D . P A 2
H57 H 1.066833 0.352532 0.668578 0.067 Uiso 0.25 1 calc R U P A 2
C58 C 1.0940(10) 0.3180(10) 0.5509(6) 0.056(3) Uani 0.25 1 d D . P A 2
H58A H 1.174961 0.307180 0.534374 0.067 Uiso 0.25 1 d R U P A 2
H58B H 1.055481 0.312600 0.516574 0.067 Uiso 0.25 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2806(8) . ?
Cu1 P1 2.2828(8) . ?
Cu1 N1 2.104(3) . ?
Cu1 N2 2.131(3) . ?
P2 C45 1.840(3) . ?
P2 C40 1.835(3) . ?
P2 C51 1.831(3) . ?
P1 C33 1.834(3) . ?
P1 C21 1.830(3) . ?
P1 C27 1.823(3) . ?
P3 F1 1.599(2) . ?
P3 F4 1.597(2) . ?
P3 F6 1.605(2) . ?
P3 F3 1.585(2) . ?
P3 F2 1.596(2) . ?
P3 F5 1.585(2) . ?
O1 C39 1.406(3) . ?
O1 C34 1.389(4) . ?
N1 C5 1.350(4) . ?
N1 C1 1.342(4) . ?
N2 C6 1.350(4) . ?
N2 C10 1.341(4) . ?
C33 C34 1.402(4) . ?
C33 C38 1.390(4) . ?
C39 C40 1.388(4) . ?
C39 C44 1.377(4) . ?
C34 C35 1.378(4) . ?
C45 C46 1.404(4) . ?
C45 C50 1.385(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.386(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(5) . ?
C21 C22 1.387(5) . ?
C21 C26 1.398(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C40 C41 1.407(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.393(4) . ?
C28 C29 1.379(5) . ?
C27 C32 1.409(4) . ?
C5 C6 1.479(5) . ?
C5 C4 1.390(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C1 1.494(5) . ?
C16 C17 1.524(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.369(5) . ?
C1 C2 1.396(5) . ?
C6 C7 1.393(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.384(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(5) . ?
C51 C52 1.399(5) . ?
C51 C56 1.375(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.381(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.390(5) . ?
C42 H42 0.9500 . ?
C31 H31 0.9500 . ?
C10 C9 1.395(5) . ?
C10 C11 1.496(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.373(5) . ?
C37 H37 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.394(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(5) . ?
C3 H3 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.538(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.384(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.479(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(6) . ?
C11 H11A 0.9697 . ?
C11 H11B 0.9699 . ?
C11 C12 1.542(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.390(6) . ?
C15 H15A 0.8599 . ?
C15 H15B 0.8600 . ?
C15 C14 1.361(4) . ?
C48 H48 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.348(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.379(6) . ?
C8 H8 0.9500 . ?
C24 H24 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.395(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.264(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(9) . ?
C12 H12A 0.9699 . ?
C12 H12B 0.9700 . ?
C12 C13 1.472(7) . ?
C55 H55 0.9500 . ?
C13 H13C 0.9699 . ?
C13 H13D 0.9697 . ?
C13 H13A 0.9701 . ?
C13 H13B 0.9696 . ?
C13 C14 1.517(7) . ?
C13 C57 1.535(14) . ?
C14 H14 0.9500 . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.338(5) . ?
C58 H58A 0.8600 . ?
C58 H58B 0.8601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 111.75(3) . . ?
N1 Cu1 P2 115.50(7) . . ?
N1 Cu1 P1 119.02(7) . . ?
N1 Cu1 N2 79.34(10) . . ?
N2 Cu1 P2 121.27(7) . . ?
N2 Cu1 P1 106.51(7) . . ?
C45 P2 Cu1 122.82(10) . . ?
C40 P2 Cu1 113.08(9) . . ?
C40 P2 C45 98.17(14) . . ?
C51 P2 Cu1 112.66(11) . . ?
C51 P2 C45 103.89(15) . . ?
C51 P2 C40 103.82(14) . . ?
C33 P1 Cu1 111.73(9) . . ?
C21 P1 Cu1 118.04(10) . . ?
C21 P1 C33 103.46(14) . . ?
C27 P1 Cu1 115.26(10) . . ?
C27 P1 C33 103.99(14) . . ?
C27 P1 C21 102.74(14) . . ?
F1 P3 F6 89.63(12) . . ?
F4 P3 F1 89.51(12) . . ?
F4 P3 F6 179.08(13) . . ?
F3 P3 F1 90.00(13) . . ?
F3 P3 F4 89.77(13) . . ?
F3 P3 F6 89.90(13) . . ?
F3 P3 F2 178.83(14) . . ?
F3 P3 F5 91.10(14) . . ?
F2 P3 F1 88.88(13) . . ?
F2 P3 F4 89.90(14) . . ?
F2 P3 F6 90.42(13) . . ?
F5 P3 F1 178.78(14) . . ?
F5 P3 F4 91.01(13) . . ?
F5 P3 F6 89.85(13) . . ?
F5 P3 F2 90.02(14) . . ?
C34 O1 C39 121.7(2) . . ?
C5 N1 Cu1 113.0(2) . . ?
C1 N1 Cu1 127.8(2) . . ?
C1 N1 C5 119.2(3) . . ?
C6 N2 Cu1 110.4(2) . . ?
C10 N2 Cu1 127.6(2) . . ?
C10 N2 C6 119.3(3) . . ?
C34 C33 P1 118.5(2) . . ?
C38 C33 P1 123.9(2) . . ?
C38 C33 C34 117.5(3) . . ?
C40 C39 O1 118.8(3) . . ?
C44 C39 O1 119.0(3) . . ?
C44 C39 C40 121.7(3) . . ?
O1 C34 C33 115.1(3) . . ?
C35 C34 O1 122.5(3) . . ?
C35 C34 C33 122.4(3) . . ?
C46 C45 P2 120.2(2) . . ?
C50 C45 P2 121.0(2) . . ?
C50 C45 C46 118.8(3) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C22 C21 P1 118.8(2) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 P1 123.0(3) . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.4(3) . . ?
C36 C35 H35 120.8 . . ?
C39 C40 P2 118.7(2) . . ?
C39 C40 C41 117.8(3) . . ?
C41 C40 P2 123.4(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C28 C27 P1 123.4(2) . . ?
C28 C27 C32 118.4(3) . . ?
C32 C27 P1 118.1(2) . . ?
N1 C5 C6 116.3(3) . . ?
N1 C5 C4 122.0(3) . . ?
C4 C5 C6 121.7(3) . . ?
H16A C16 H16B 107.6 . . ?
C1 C16 H16A 108.7 . . ?
C1 C16 H16B 108.7 . . ?
C1 C16 C17 114.2(3) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
N1 C1 C16 118.2(3) . . ?
N1 C1 C2 120.9(3) . . ?
C2 C1 C16 120.9(3) . . ?
N2 C6 C5 117.0(3) . . ?
N2 C6 C7 121.5(3) . . ?
C7 C6 C5 121.5(3) . . ?
C39 C44 H44 120.2 . . ?
C39 C44 C43 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C52 C51 P2 124.1(3) . . ?
C56 C51 P2 116.7(3) . . ?
C56 C51 C52 119.2(3) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30 120.3 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
N2 C10 C9 121.3(3) . . ?
N2 C10 C11 117.4(3) . . ?
C9 C10 C11 121.2(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.8 . . ?
C51 C52 H52 120.5 . . ?
C53 C52 C51 119.0(4) . . ?
C53 C52 H52 120.5 . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 H9 120.6 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.5(3) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 112.3(3) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7 120.5 . . ?
C10 C11 H11A 108.2 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.9(3) . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11A 108.0 . . ?
C12 C11 H11B 108.4 . . ?
C50 C49 H49 119.8 . . ?
C50 C49 C48 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
H15A C15 H15B 120.0 . . ?
C14 C15 H15A 119.8 . . ?
C14 C15 H15B 120.2 . . ?
C47 C48 C49 119.4(3) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.1(4) . . ?
C54 C53 H53 118.9 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C51 C56 H56 119.9 . . ?
C51 C56 C55 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C18 C19 H19 116.5 . . ?
C20 C19 C18 126.9(5) . . ?
C20 C19 H19 116.5 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.0(4) . . ?
C55 C54 H54 120.5 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 C11 113.6(4) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.0 . . ?
C56 C55 H55 119.7 . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H55 119.7 . . ?
C12 C13 H13C 113.7 . . ?
C12 C13 H13D 114.7 . . ?
C12 C13 H13A 108.4 . . ?
C12 C13 H13B 107.6 . . ?
C12 C13 C14 114.8(5) . . ?
C12 C13 C57 88.2(5) . . ?
H13C C13 H13D 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 107.9 . . ?
C57 C13 H13C 113.3 . . ?
C57 C13 H13D 116.3 . . ?
C15 C14 C13 124.7(5) . . ?
C15 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C13 C57 H57 121.5 . . ?
C58 C57 C13 117.0(10) . . ?
C58 C57 H57 121.5 . . ?
C57 C58 H58A 120.2 . . ?
C57 C58 H58B 119.8 . . ?
H58A C58 H58B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C45 C46 163.1(2) . . . . ?
Cu1 P2 C45 C50 -16.7(3) . . . . ?
Cu1 P2 C40 C39 -53.7(3) . . . . ?
Cu1 P2 C40 C41 128.1(2) . . . . ?
Cu1 P2 C51 C52 143.5(3) . . . . ?
Cu1 P2 C51 C56 -34.1(4) . . . . ?
Cu1 P1 C33 C34 -48.5(2) . . . . ?
Cu1 P1 C33 C38 126.3(2) . . . . ?
Cu1 P1 C21 C22 -36.4(3) . . . . ?
Cu1 P1 C21 C26 142.7(3) . . . . ?
Cu1 P1 C27 C28 122.5(2) . . . . ?
Cu1 P1 C27 C32 -55.2(3) . . . . ?
Cu1 N1 C5 C6 -3.0(3) . . . . ?
Cu1 N1 C5 C4 179.7(3) . . . . ?
Cu1 N1 C1 C16 2.4(4) . . . . ?
Cu1 N1 C1 C2 -177.8(2) . . . . ?
Cu1 N2 C6 C5 21.4(3) . . . . ?
Cu1 N2 C6 C7 -159.0(3) . . . . ?
Cu1 N2 C10 C9 157.2(3) . . . . ?
Cu1 N2 C10 C11 -19.4(4) . . . . ?
P2 C45 C46 C47 178.6(2) . . . . ?
P2 C45 C50 C49 -179.5(3) . . . . ?
P2 C40 C41 C42 178.5(2) . . . . ?
P2 C51 C52 C53 -179.1(3) . . . . ?
P2 C51 C56 C55 179.8(5) . . . . ?
P1 C33 C34 O1 -8.3(3) . . . . ?
P1 C33 C34 C35 175.0(2) . . . . ?
P1 C33 C38 C37 -174.5(3) . . . . ?
P1 C21 C22 C23 -179.7(3) . . . . ?
P1 C21 C26 C25 -178.7(4) . . . . ?
P1 C27 C32 C31 176.8(3) . . . . ?
O1 C39 C40 P2 12.7(4) . . . . ?
O1 C39 C40 C41 -168.9(3) . . . . ?
O1 C39 C44 C43 168.3(3) . . . . ?
O1 C34 C35 C36 -177.0(3) . . . . ?
N1 C5 C6 N2 -12.9(4) . . . . ?
N1 C5 C6 C7 167.4(3) . . . . ?
N1 C5 C4 C3 -1.7(5) . . . . ?
N1 C1 C2 C3 -2.0(5) . . . . ?
N2 C6 C7 C8 -2.5(6) . . . . ?
N2 C10 C9 C8 -0.5(5) . . . . ?
N2 C10 C11 C12 168.5(3) . . . . ?
C33 P1 C21 C22 87.5(3) . . . . ?
C33 P1 C21 C26 -93.3(3) . . . . ?
C33 P1 C27 C28 -0.1(3) . . . . ?
C33 P1 C27 C32 -177.9(2) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C33 C38 C37 C36 0.1(5) . . . . ?
C39 O1 C34 C33 149.9(3) . . . . ?
C39 O1 C34 C35 -33.4(4) . . . . ?
C39 C40 C41 C42 0.2(5) . . . . ?
C39 C44 C43 C42 0.9(5) . . . . ?
C34 O1 C39 C40 -90.7(3) . . . . ?
C34 O1 C39 C44 97.9(3) . . . . ?
C34 C33 C38 C37 0.4(4) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C45 P2 C40 C39 77.3(2) . . . . ?
C45 P2 C40 C41 -100.9(3) . . . . ?
C45 P2 C51 C52 8.4(3) . . . . ?
C45 P2 C51 C56 -169.2(3) . . . . ?
C45 C46 C47 C48 1.9(5) . . . . ?
C45 C50 C49 C48 -0.1(5) . . . . ?
C38 C33 C34 O1 176.6(2) . . . . ?
C38 C33 C34 C35 -0.1(4) . . . . ?
C46 C45 C50 C49 0.7(5) . . . . ?
C46 C47 C48 C49 -1.2(6) . . . . ?
C21 P1 C33 C34 -176.5(2) . . . . ?
C21 P1 C33 C38 -1.7(3) . . . . ?
C21 P1 C27 C28 -107.7(3) . . . . ?
C21 P1 C27 C32 74.5(3) . . . . ?
C21 C22 C23 C24 -1.9(6) . . . . ?
C21 C26 C25 C24 -1.3(7) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C40 P2 C45 C46 38.8(3) . . . . ?
C40 P2 C45 C50 -141.0(3) . . . . ?
C40 P2 C51 C52 -93.8(3) . . . . ?
C40 P2 C51 C56 88.5(3) . . . . ?
C40 C39 C44 C43 -2.8(5) . . . . ?
C40 C41 C42 C43 -2.1(5) . . . . ?
C28 C27 C32 C31 -1.1(5) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C27 P1 C33 C34 76.4(2) . . . . ?
C27 P1 C33 C38 -108.8(3) . . . . ?
C27 P1 C21 C22 -164.5(3) . . . . ?
C27 P1 C21 C26 14.7(3) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C27 C32 C31 C30 0.4(5) . . . . ?
C5 N1 C1 C16 -177.8(3) . . . . ?
C5 N1 C1 C2 2.0(4) . . . . ?
C5 C6 C7 C8 177.2(4) . . . . ?
C5 C4 C3 C2 1.6(6) . . . . ?
C16 C1 C2 C3 177.7(3) . . . . ?
C16 C17 C18 C19 -178.9(4) . . . . ?
C29 C28 C27 P1 -176.6(2) . . . . ?
C29 C28 C27 C32 1.2(4) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C1 N1 C5 C6 177.1(3) . . . . ?
C1 N1 C5 C4 -0.1(4) . . . . ?
C1 C16 C17 C18 -176.2(3) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C6 N2 C10 C9 -2.3(5) . . . . ?
C6 N2 C10 C11 -178.9(3) . . . . ?
C6 C5 C4 C3 -178.8(3) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C44 C39 C40 P2 -176.1(2) . . . . ?
C44 C39 C40 C41 2.3(5) . . . . ?
C44 C43 C42 C41 1.5(5) . . . . ?
C22 C21 C26 C25 0.5(6) . . . . ?
C22 C23 C24 C25 1.1(7) . . . . ?
C51 P2 C45 C46 -67.7(3) . . . . ?
C51 P2 C45 C50 112.5(3) . . . . ?
C51 P2 C40 C39 -176.1(2) . . . . ?
C51 P2 C40 C41 5.7(3) . . . . ?
C51 C52 C53 C54 -0.1(6) . . . . ?
C51 C56 C55 C54 -1.1(9) . . . . ?
C50 C45 C46 C47 -1.6(5) . . . . ?
C50 C49 C48 C47 0.3(6) . . . . ?
C10 N2 C6 C5 -175.8(3) . . . . ?
C10 N2 C6 C7 3.9(5) . . . . ?
C10 C9 C8 C7 1.9(6) . . . . ?
C10 C11 C12 C13 -170.8(4) . . . . ?
C4 C5 C6 N2 164.3(3) . . . . ?
C4 C5 C6 C7 -15.3(5) . . . . ?
C52 C51 C56 C55 2.0(7) . . . . ?
C52 C53 C54 C55 1.0(8) . . . . ?
C9 C10 C11 C12 -8.1(5) . . . . ?
C17 C16 C1 N1 129.1(3) . . . . ?
C17 C16 C1 C2 -50.7(4) . . . . ?
C17 C18 C19 C20 116.3(7) . . . . ?
C26 C21 C22 C23 1.1(5) . . . . ?
C26 C25 C24 C23 0.5(8) . . . . ?
C11 C10 C9 C8 176.0(4) . . . . ?
C11 C12 C13 C14 -177.3(4) . . . . ?
C11 C12 C13 C57 136.6(7) . . . . ?
C53 C54 C55 C56 -0.5(9) . . . . ?
C56 C51 C52 C53 -1.5(6) . . . . ?
C12 C13 C14 C15 141.1(6) . . . . ?
C12 C13 C57 C58 -167.9(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 168.8 45.4 '1 C4H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-11-19
_olex2_date_sample_submission    2021-11-05
_olex2_exptl_crystal_mounting_method 
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id WOJ078
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_woj094_150k
_database_code_depnum_ccdc_archive 'CCDC 2171126'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jannika.woehler@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H44 Cu N2 O P2, F4.8 P, 1.2(F)'
_chemical_formula_sum            'C51 H44 Cu F6 N2 O P3'
_chemical_formula_weight         971.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0520(6)
_cell_length_b                   20.4008(11)
_cell_length_c                   15.9262(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.489(3)
_cell_angle_gamma                90
_cell_volume                     4557.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56901
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.49
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.606
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  0.3653
_exptl_absorpt_correction_T_min  0.0886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 30 0.1716
-1 -30 -13 0.2005
1 10 -8 0.3678
-5 -2 -30 0.3047
3 30 11 0.2157
3 1 15 0.4863

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.17
_exptl_crystal_size_rad          0.210
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39183
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         73.274
_diffrn_reflns_theta_min         3.525
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
 1961 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Basel-Cu-Stoe
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8015
_reflns_number_total             8875
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8875
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2139
_refine_special_details          
;
PF6 anion is orientationally disordered over 3 positions.
SADI, EADP and DFIX had to be used to treat it.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-F12
 1.59 with sigma of 0.005
 P3-F7
 1.59 with sigma of 0.005
 P3-F4
 1.59 with sigma of 0.005
 P3-F2
 1.59 with sigma of 0.005
 P3-F8 = P3-F9
 1.59 with sigma of 0.005
 P3-F2 = P3-F11
 1.59 with sigma of 0.005
 F1-F4 \\sim F1-F6 \\sim F1-F2 \\sim F1-F5 \\sim F4-F6 \\sim F4-F3 \\sim F4-F2
\\sim F6-F3 \\sim F6-F5 \\sim F3-F2
 \\sim F3-F5 \\sim F2-F5
 with sigma of 0.04
 P3-F1 \\sim P3-F4 \\sim P3-F6 \\sim P3-F3 \\sim P3-F2 \\sim P3-F5
 with sigma of 0.02
 P3-F8 \\sim P3-F10 \\sim P3-F1 \\sim P3-F3 \\sim P3-F9 \\sim P3-F7
 with sigma of 0.02
 F8-F10 \\sim F8-F9 \\sim F10-F7 \\sim F9-F7
 with sigma of 0.04
 P3-F11 \\sim P3-F12 \\sim P3-F13 \\sim P3-F14
 with sigma of 0.02
 F14-F13 \\sim F14-F11
 with sigma of 0.04
 P3-F14 \\sim P3-F1 \\sim P3-F3 \\sim P3-F13 \\sim P3-F11
 with sigma of 0.02
3. Rigid bond restraints
 C15, C14, C13, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C15 \\sim C14 \\sim C13 \\sim C12: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(F4) = Uanis(F2) = Uanis(F5) = Uanis(F6)
Uanis(F7) = Uanis(F8) = Uanis(F9) = Uanis(F10)
Uanis(F14) = Uanis(F13) = Uanis(F12) = Uanis(F11)
5. Others
 Fixed Sof: F4(0.6) F6(0.6) F2(0.6) F5(0.6) F7(0.25) F10(0.25) F8(0.25)
 F9(0.25) F11(0.15) F14(0.15) F12(0.15) F13(0.15)
6.a Riding coordinates:
 C15(H15A,H15B)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B)
6.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C36(H36), C4(H4), C47(H47), C39(H39), C27(H27), C42(H42), C37(H37),
 C3(H3), C33(H33), C51(H51), C32(H32), C30(H30), C48(H48), C31(H31), C38(H38),
 C2(H2), C41(H41), C7(H7), C9(H9), C45(H45), C26(H26), C43(H43), C50(H50),
 C8(H8), C24(H24), C17(H17), C44(H44), C49(H49), C19(H19), C18(H18), C25(H25),
 C21(H21), C20(H20), C14(H14)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35278(4) 0.78680(3) 0.69293(3) 0.0328(2) Uani 1 1 d . . . . .
P1 P 0.37089(7) 0.67893(5) 0.66004(6) 0.0323(3) Uani 1 1 d . . . . .
P2 P 0.40123(7) 0.80837(5) 0.83019(6) 0.0328(3) Uani 1 1 d . . . . .
P3 P 0.28759(9) 0.60980(6) 1.10328(7) 0.0472(3) Uani 1 1 d D . . . .
O005 O 0.3135(2) 0.68143(13) 0.83599(18) 0.0357(6) Uani 1 1 d . . . . .
F1 F 0.3357(2) 0.55414(15) 1.0500(2) 0.0630(8) Uani 1 1 d D . . . .
N1 N 0.2211(2) 0.83429(16) 0.6686(2) 0.0339(7) Uani 1 1 d . . . . .
N2 N 0.3858(2) 0.84973(16) 0.5929(2) 0.0343(7) Uani 1 1 d . . . . .
F4 F 0.3810(4) 0.6547(3) 1.0949(4) 0.0547(8) Uani 0.6 1 d D . P A 1
F6 F 0.3337(5) 0.5804(3) 1.1868(4) 0.0547(8) Uani 0.6 1 d D . P B 1
F3 F 0.2400(3) 0.66556(19) 1.1575(2) 0.0765(11) Uani 1 1 d D . . . .
F2 F 0.2456(4) 0.6467(3) 1.0199(3) 0.0547(8) Uani 0.6 1 d D . P C 1
C22 C 0.4843(3) 0.6394(2) 0.6927(2) 0.0350(8) Uani 1 1 d . . . . .
F5 F 0.1926(4) 0.5723(3) 1.1087(4) 0.0547(8) Uani 0.6 1 d D . P B 1
C46 C 0.3090(3) 0.8330(2) 0.9003(3) 0.0374(9) Uani 1 1 d . . . . .
C35 C 0.4542(3) 0.7357(2) 0.8814(2) 0.0345(8) Uani 1 1 d . . . . .
C23 C 0.5635(3) 0.6771(2) 0.7167(3) 0.0383(9) Uani 1 1 d . . . . .
H23 H 0.558337 0.722560 0.715963 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2311(3) 0.89038(19) 0.6251(2) 0.0344(8) Uani 1 1 d . . . . .
C6 C 0.3174(3) 0.8957(2) 0.5764(3) 0.0371(9) Uani 1 1 d . . . . .
C36 C 0.5454(3) 0.7340(2) 0.9232(3) 0.0400(9) Uani 1 1 d . . . . .
H36 H 0.578930 0.772833 0.932946 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4057(3) 0.6763(2) 0.8715(2) 0.0338(8) Uani 1 1 d . . . . .
C11 C 0.5344(3) 0.7963(2) 0.5607(3) 0.0462(10) Uani 1 1 d . . . . .
H11A H 0.570816 0.804692 0.612497 0.069 Uiso 1 1 calc R U . . .
H11B H 0.576179 0.795502 0.515172 0.069 Uiso 1 1 calc R U . . .
H11C H 0.502927 0.754656 0.564057 0.069 Uiso 1 1 calc R U . . .
C4 C 0.1613(3) 0.9387(2) 0.6212(3) 0.0416(9) Uani 1 1 d . . . . .
H4 H 0.170133 0.977372 0.591643 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2935(3) 0.7999(2) 0.9751(3) 0.0441(10) Uani 1 1 d . . . . .
H47 H 0.328753 0.762604 0.989678 0.053 Uiso 1 1 calc R U . . .
C29 C 0.2700(3) 0.62965(19) 0.7917(3) 0.0348(8) Uani 1 1 d . . . . .
C28 C 0.2858(3) 0.6238(2) 0.7053(3) 0.0375(9) Uani 1 1 d . . . . .
C10 C 0.4619(3) 0.8489(2) 0.5456(3) 0.0390(9) Uani 1 1 d . . . . .
C1 C 0.1393(3) 0.8241(2) 0.7074(3) 0.0387(9) Uani 1 1 d . . . . .
C39 C 0.4461(3) 0.6175(2) 0.8973(3) 0.0376(9) Uani 1 1 d . . . . .
H39 H 0.412771 0.578430 0.889011 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4936(3) 0.5707(2) 0.6963(3) 0.0434(10) Uani 1 1 d . . . . .
H27 H 0.441401 0.544212 0.681479 0.052 Uiso 1 1 calc R U . . .
C40 C 0.4905(3) 0.8725(2) 0.8518(3) 0.0366(9) Uani 1 1 d . . . . .
C42 C 0.5761(3) 0.9473(2) 0.9460(3) 0.0502(11) Uani 1 1 d . . . . .
H42 H 0.587862 0.964341 0.999814 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5853(3) 0.6755(2) 0.9500(3) 0.0461(10) Uani 1 1 d . . . . .
H37 H 0.645415 0.675110 0.977838 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0788(3) 0.9283(2) 0.6618(3) 0.0480(11) Uani 1 1 d . . . . .
H3 H 0.031608 0.960306 0.660962 0.058 Uiso 1 1 calc R U . . .
C33 C 0.2296(3) 0.5776(2) 0.6591(3) 0.0423(10) Uani 1 1 d . . . . .
H33 H 0.237375 0.572362 0.601919 0.051 Uiso 1 1 calc R U . . .
C51 C 0.2530(3) 0.8872(2) 0.8781(3) 0.0436(10) Uani 1 1 d . . . . .
H51 H 0.259950 0.908101 0.826956 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1628(3) 0.5397(2) 0.6976(3) 0.0477(11) Uani 1 1 d . . . . .
H32 H 0.125594 0.509958 0.665869 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2055(3) 0.5914(2) 0.8298(3) 0.0413(9) Uani 1 1 d . . . . .
H30 H 0.198050 0.595644 0.887193 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3553(3) 0.6630(2) 0.5468(3) 0.0388(9) Uani 1 1 d . . . . .
C48 C 0.2264(4) 0.8226(3) 1.0269(3) 0.0525(12) Uani 1 1 d . . . . .
H48 H 0.216541 0.800308 1.076572 0.063 Uiso 1 1 calc R U . . .
C31 C 0.1511(3) 0.5459(2) 0.7828(3) 0.0478(11) Uani 1 1 d . . . . .
H31 H 0.107058 0.519820 0.808499 0.057 Uiso 1 1 calc R U . . .
C38 C 0.5369(3) 0.6177(2) 0.9356(3) 0.0447(10) Uani 1 1 d . . . . .
H38 H 0.565539 0.578221 0.951947 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0668(3) 0.8702(2) 0.7037(3) 0.0451(10) Uani 1 1 d . . . . .
H2 H 0.010365 0.861871 0.729441 0.054 Uiso 1 1 calc R U . . .
C41 C 0.5083(3) 0.8992(2) 0.9325(3) 0.0446(10) Uani 1 1 d . . . . .
H41 H 0.474207 0.884353 0.977018 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3249(4) 0.9417(2) 0.5141(3) 0.0512(11) Uani 1 1 d . . . . .
H7 H 0.276779 0.972430 0.503520 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4732(4) 0.8948(3) 0.4830(3) 0.0533(12) Uani 1 1 d . . . . .
H9 H 0.526824 0.893842 0.451556 0.064 Uiso 1 1 calc R U . . .
C45 C 0.5417(4) 0.8963(2) 0.7870(3) 0.0499(11) Uani 1 1 d . . . . .
H45 H 0.530736 0.879181 0.733174 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5798(4) 0.5425(3) 0.7215(3) 0.0534(12) Uani 1 1 d . . . . .
H26 H 0.585387 0.497103 0.723740 0.064 Uiso 1 1 calc R U . . .
C12 C 0.1324(3) 0.7595(2) 0.7523(3) 0.0469(10) Uani 1 1 d . U . . .
H12A H 0.178302 0.760284 0.800302 0.056 Uiso 1 1 calc R U . . .
H12B H 0.152735 0.725597 0.714649 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6264(4) 0.9706(3) 0.8813(4) 0.0605(14) Uani 1 1 d . . . . .
H43 H 0.671933 1.003259 0.890971 0.073 Uiso 1 1 calc R U . . .
C50 C 0.1872(4) 0.9100(3) 0.9320(3) 0.0551(12) Uani 1 1 d . . . . .
H50 H 0.151780 0.947409 0.918031 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4043(4) 0.9421(3) 0.4675(4) 0.0598(14) Uani 1 1 d . . . . .
H8 H 0.411280 0.973681 0.426314 0.072 Uiso 1 1 calc R U . . .
C24 C 0.6492(3) 0.6488(3) 0.7413(3) 0.0503(11) Uani 1 1 d . . . . .
H24 H 0.701380 0.675219 0.756613 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2952(4) 0.7047(3) 0.5004(3) 0.0520(12) Uani 1 1 d . . . . .
H17 H 0.262410 0.737362 0.527405 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6088(4) 0.9449(3) 0.8010(4) 0.0635(15) Uani 1 1 d . . . . .
H44 H 0.642413 0.960553 0.756684 0.076 Uiso 1 1 calc R U . . .
C49 C 0.1735(4) 0.8777(3) 1.0067(4) 0.0599(13) Uani 1 1 d . . . . .
H49 H 0.128949 0.893070 1.042830 0.072 Uiso 1 1 calc R U . . .
C19 C 0.3309(4) 0.6509(4) 0.3734(3) 0.0720(17) Uani 1 1 d . . . . .
H19 H 0.322709 0.646652 0.315302 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2834(4) 0.6980(3) 0.4137(3) 0.0640(15) Uani 1 1 d . . . . .
H18 H 0.242537 0.726164 0.382928 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6585(4) 0.5815(3) 0.7437(3) 0.0567(13) Uani 1 1 d . . . . .
H25 H 0.716882 0.562459 0.759875 0.068 Uiso 1 1 calc R U . . .
C21 C 0.4041(4) 0.6145(3) 0.5057(3) 0.0600(14) Uani 1 1 d . . . . .
H21 H 0.444872 0.586007 0.535995 0.072 Uiso 1 1 calc R U . . .
C20 C 0.3913(5) 0.6093(4) 0.4192(4) 0.080(2) Uani 1 1 d . . . . .
H20 H 0.424156 0.577132 0.391332 0.096 Uiso 1 1 calc R U . . .
C13 C 0.0376(4) 0.7382(3) 0.7839(4) 0.0724(16) Uani 1 1 d . U . . .
H13A H 0.047952 0.701814 0.822523 0.087 Uiso 1 1 calc R U . . .
H13B H 0.010700 0.774144 0.814603 0.087 Uiso 1 1 calc R U . . .
C14 C -0.0326(5) 0.7178(4) 0.7132(7) 0.101(3) Uani 1 1 d . U . . .
H14 H -0.050462 0.748520 0.672017 0.121 Uiso 1 1 calc R U . . .
C15 C -0.0696(7) 0.6591(5) 0.7069(9) 0.144(5) Uani 1 1 d . U . . .
H15A H -0.109283 0.648875 0.665776 0.173 Uiso 1 1 d R U . . .
H15B H -0.053953 0.630535 0.745036 0.173 Uiso 1 1 d R U . . .
F7 F 0.2177(9) 0.5526(6) 1.1314(7) 0.0454(16) Uani 0.25 1 d D . P B 2
F10 F 0.2257(8) 0.6196(7) 1.0205(6) 0.0454(16) Uani 0.25 1 d D . P B 2
F8 F 0.3696(9) 0.6584(8) 1.0769(7) 0.0454(16) Uani 0.25 1 d D . P B 2
F9 F 0.3548(10) 0.5932(10) 1.1849(8) 0.0454(16) Uani 0.25 1 d D . P B 2
F11 F 0.1903(12) 0.5931(12) 1.051(2) 0.079(5) Uani 0.15 1 d D . P B 3
F14 F 0.3221(16) 0.6697(9) 1.0577(15) 0.079(5) Uani 0.15 1 d D . P B 3
F12 F 0.2545(17) 0.5446(8) 1.1492(17) 0.079(5) Uani 0.15 1 d D . P B 3
F13 F 0.368(2) 0.596(2) 1.176(2) 0.079(5) Uani 0.15 1 d D . P B 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2799(11) . ?
Cu1 P2 2.2923(11) . ?
Cu1 N1 2.103(3) . ?
Cu1 N2 2.119(3) . ?
P1 C22 1.832(4) . ?
P1 C28 1.822(4) . ?
P1 C16 1.832(4) . ?
P2 C46 1.832(4) . ?
P2 C35 1.828(4) . ?
P2 C40 1.830(4) . ?
P3 F1 1.593(3) . ?
P3 F6 1.564(5) . ?
P3 F3 1.599(3) . ?
P3 F5 1.545(5) . ?
P3 F7 1.607(5) . ?
P3 F10 1.547(8) . ?
P3 F8 1.595(5) . ?
P3 F9 1.596(5) . ?
P3 F11 1.593(5) . ?
P3 F14 1.516(14) . ?
P3 F12 1.600(5) . ?
P3 F13 1.595(13) . ?
O005 C34 1.386(5) . ?
O005 C29 1.391(5) . ?
N1 C5 1.349(5) . ?
N1 C1 1.355(5) . ?
N2 C6 1.358(5) . ?
N2 C10 1.346(5) . ?
C22 C23 1.387(6) . ?
C22 C27 1.410(6) . ?
C46 C47 1.397(6) . ?
C46 C51 1.390(6) . ?
C35 C36 1.408(6) . ?
C35 C34 1.396(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(6) . ?
C5 C6 1.482(6) . ?
C5 C4 1.389(6) . ?
C6 C7 1.374(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(6) . ?
C34 C39 1.378(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C10 1.489(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.370(7) . ?
C29 C28 1.412(6) . ?
C29 C30 1.366(6) . ?
C28 C33 1.408(6) . ?
C10 C9 1.385(6) . ?
C1 C2 1.384(6) . ?
C1 C12 1.506(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.380(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.378(7) . ?
C40 C41 1.405(6) . ?
C40 C45 1.382(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.375(7) . ?
C42 C43 1.370(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.376(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.387(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.381(7) . ?
C32 H32 0.9300 . ?
C32 C31 1.382(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(6) . ?
C16 C17 1.382(6) . ?
C16 C21 1.389(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(8) . ?
C31 H31 0.9300 . ?
C38 H38 0.9300 . ?
C2 H2 0.9300 . ?
C41 H41 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.376(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.377(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.377(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.515(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.390(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.383(8) . ?
C8 H8 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.380(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(7) . ?
C44 H44 0.9300 . ?
C49 H49 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.353(9) . ?
C19 C20 1.377(9) . ?
C18 H18 0.9300 . ?
C25 H25 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.384(7) . ?
C20 H20 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.510(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.307(11) . ?
C15 H15A 0.8599 . ?
C15 H15B 0.8599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 111.94(4) . . ?
N1 Cu1 P1 120.76(10) . . ?
N1 Cu1 P2 107.12(10) . . ?
N1 Cu1 N2 79.20(13) . . ?
N2 Cu1 P1 112.29(10) . . ?
N2 Cu1 P2 122.32(10) . . ?
C22 P1 Cu1 117.80(14) . . ?
C22 P1 C16 104.56(19) . . ?
C28 P1 Cu1 114.83(14) . . ?
C28 P1 C22 101.32(19) . . ?
C28 P1 C16 103.75(19) . . ?
C16 P1 Cu1 112.91(15) . . ?
C46 P2 Cu1 117.01(14) . . ?
C35 P2 Cu1 111.04(13) . . ?
C35 P2 C46 103.56(19) . . ?
C35 P2 C40 103.86(19) . . ?
C40 P2 Cu1 118.49(14) . . ?
C40 P2 C46 101.02(19) . . ?
F1 P3 F3 179.5(2) . . ?
F1 P3 F7 85.3(5) . . ?
F1 P3 F8 88.0(7) . . ?
F1 P3 F9 91.9(9) . . ?
F1 P3 F11 87.0(10) . . ?
F1 P3 F12 78.2(11) . . ?
F1 P3 F13 87.8(17) . . ?
F6 P3 F1 90.7(3) . . ?
F6 P3 F3 88.8(3) . . ?
F3 P3 F7 94.8(5) . . ?
F3 P3 F12 101.6(11) . . ?
F5 P3 F1 94.2(2) . . ?
F5 P3 F6 94.4(3) . . ?
F5 P3 F3 86.1(3) . . ?
F10 P3 F1 82.7(5) . . ?
F10 P3 F3 97.8(5) . . ?
F10 P3 F7 90.6(6) . . ?
F10 P3 F8 94.1(6) . . ?
F10 P3 F9 174.5(9) . . ?
F8 P3 F3 91.9(7) . . ?
F8 P3 F7 171.2(8) . . ?
F8 P3 F9 86.9(6) . . ?
F9 P3 F3 87.6(9) . . ?
F9 P3 F7 87.8(6) . . ?
F11 P3 F3 93.5(10) . . ?
F11 P3 F12 78.3(14) . . ?
F11 P3 F13 153(2) . . ?
F14 P3 F1 99.2(10) . . ?
F14 P3 F3 80.9(10) . . ?
F14 P3 F11 102.2(13) . . ?
F14 P3 F12 177.4(14) . . ?
F14 P3 F13 104.9(15) . . ?
F13 P3 F3 91.7(17) . . ?
F13 P3 F12 74.6(18) . . ?
C34 O005 C29 121.4(3) . . ?
C5 N1 Cu1 111.6(3) . . ?
C5 N1 C1 118.8(3) . . ?
C1 N1 Cu1 127.3(3) . . ?
C6 N2 Cu1 112.3(3) . . ?
C10 N2 Cu1 129.1(3) . . ?
C10 N2 C6 118.6(4) . . ?
C23 C22 P1 120.3(3) . . ?
C23 C22 C27 118.0(4) . . ?
C27 C22 P1 121.8(3) . . ?
C47 C46 P2 122.7(3) . . ?
C51 C46 P2 118.2(3) . . ?
C51 C46 C47 119.1(4) . . ?
C36 C35 P2 124.5(3) . . ?
C34 C35 P2 118.1(3) . . ?
C34 C35 C36 117.1(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
N1 C5 C6 116.4(3) . . ?
N1 C5 C4 122.0(4) . . ?
C4 C5 C6 121.4(4) . . ?
N2 C6 C5 116.1(4) . . ?
N2 C6 C7 121.8(4) . . ?
C7 C6 C5 122.0(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.6 . . ?
O005 C34 C35 114.7(3) . . ?
C39 C34 O005 123.1(4) . . ?
C39 C34 C35 122.2(4) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
O005 C29 C28 117.9(4) . . ?
C30 C29 O005 119.4(4) . . ?
C30 C29 C28 122.2(4) . . ?
C29 C28 P1 118.6(3) . . ?
C33 C28 P1 124.6(3) . . ?
C33 C28 C29 116.7(4) . . ?
N2 C10 C11 118.6(4) . . ?
N2 C10 C9 121.6(4) . . ?
C9 C10 C11 119.9(4) . . ?
N1 C1 C2 121.3(4) . . ?
N1 C1 C12 115.6(4) . . ?
C2 C1 C12 123.1(4) . . ?
C34 C39 H39 120.6 . . ?
C34 C39 C38 118.8(4) . . ?
C38 C39 H39 120.6 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C41 C40 P2 122.1(3) . . ?
C45 C40 P2 119.5(3) . . ?
C45 C40 C41 118.3(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C43 C42 C41 121.0(5) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(4) . . ?
C38 C37 H37 119.8 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C17 C16 P1 116.7(3) . . ?
C17 C16 C21 119.3(4) . . ?
C21 C16 P1 123.9(4) . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.1(5) . . ?
C49 C48 H48 119.4 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.7 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(5) . . ?
C42 C41 H41 119.9 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(4) . . ?
C8 C7 H7 120.2 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.2 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 121.0(5) . . ?
C44 C45 H45 119.5 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C1 C12 H12A 107.5 . . ?
C1 C12 H12B 107.5 . . ?
C1 C12 C13 119.4(4) . . ?
H12A C12 H12B 107.0 . . ?
C13 C12 H12A 107.5 . . ?
C13 C12 H12B 107.5 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.3(5) . . ?
C44 C43 H43 120.3 . . ?
C51 C50 H50 119.8 . . ?
C51 C50 C49 120.5(5) . . ?
C49 C50 H50 119.8 . . ?
C7 C8 C9 119.0(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C48 C49 C50 119.3(5) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.4(5) . . ?
C24 C25 H25 120.3 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.1(5) . . ?
C20 C21 H21 120.5 . . ?
C19 C20 C21 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 112.3(6) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.2(8) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 H15A 121.1 . . ?
C14 C15 H15B 118.9 . . ?
H15A C15 H15B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C22 C23 -16.1(4) . . . . ?
Cu1 P1 C22 C27 162.5(3) . . . . ?
Cu1 P1 C28 C29 -48.0(4) . . . . ?
Cu1 P1 C28 C33 128.1(3) . . . . ?
Cu1 P1 C16 C17 -29.0(4) . . . . ?
Cu1 P1 C16 C21 147.2(4) . . . . ?
Cu1 P2 C46 C47 124.3(3) . . . . ?
Cu1 P2 C46 C51 -56.3(4) . . . . ?
Cu1 P2 C35 C36 126.0(3) . . . . ?
Cu1 P2 C35 C34 -47.3(3) . . . . ?
Cu1 P2 C40 C41 165.2(3) . . . . ?
Cu1 P2 C40 C45 -14.1(4) . . . . ?
Cu1 N1 C5 C6 22.2(4) . . . . ?
Cu1 N1 C5 C4 -162.2(3) . . . . ?
Cu1 N1 C1 C2 160.9(3) . . . . ?
Cu1 N1 C1 C12 -20.5(5) . . . . ?
Cu1 N2 C6 C5 -4.6(4) . . . . ?
Cu1 N2 C6 C7 179.6(4) . . . . ?
Cu1 N2 C10 C11 2.1(6) . . . . ?
Cu1 N2 C10 C9 -178.9(4) . . . . ?
P1 C22 C23 C24 -179.9(3) . . . . ?
P1 C22 C27 C26 -179.7(3) . . . . ?
P1 C28 C33 C32 -176.6(4) . . . . ?
P1 C16 C17 C18 176.7(4) . . . . ?
P1 C16 C21 C20 -176.0(5) . . . . ?
P2 C46 C47 C48 176.9(4) . . . . ?
P2 C46 C51 C50 -175.6(4) . . . . ?
P2 C35 C36 C37 -170.9(4) . . . . ?
P2 C35 C34 O005 -11.1(5) . . . . ?
P2 C35 C34 C39 170.5(3) . . . . ?
P2 C40 C41 C42 180.0(4) . . . . ?
P2 C40 C45 C44 179.5(4) . . . . ?
O005 C34 C39 C38 -177.0(4) . . . . ?
O005 C29 C28 P1 6.0(5) . . . . ?
O005 C29 C28 C33 -170.4(4) . . . . ?
O005 C29 C30 C31 170.4(4) . . . . ?
N1 C5 C6 N2 -12.1(5) . . . . ?
N1 C5 C6 C7 163.7(4) . . . . ?
N1 C5 C4 C3 -1.1(6) . . . . ?
N1 C1 C2 C3 -1.8(7) . . . . ?
N1 C1 C12 C13 -168.9(5) . . . . ?
N2 C6 C7 C8 -0.8(8) . . . . ?
N2 C10 C9 C8 -1.1(8) . . . . ?
C22 P1 C28 C29 80.1(3) . . . . ?
C22 P1 C28 C33 -103.8(4) . . . . ?
C22 P1 C16 C17 -158.2(4) . . . . ?
C22 P1 C16 C21 18.0(5) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C22 C27 C26 C25 -0.1(7) . . . . ?
C46 P2 C35 C36 -107.6(4) . . . . ?
C46 P2 C35 C34 79.1(3) . . . . ?
C46 P2 C40 C41 36.0(4) . . . . ?
C46 P2 C40 C45 -143.3(4) . . . . ?
C46 C47 C48 C49 0.0(8) . . . . ?
C46 C51 C50 C49 -2.7(8) . . . . ?
C35 P2 C46 C47 1.8(4) . . . . ?
C35 P2 C46 C51 -178.8(3) . . . . ?
C35 P2 C40 C41 -71.1(4) . . . . ?
C35 P2 C40 C45 109.6(4) . . . . ?
C35 C36 C37 C38 0.4(7) . . . . ?
C35 C34 C39 C38 1.3(6) . . . . ?
C23 C22 C27 C26 -1.1(6) . . . . ?
C23 C24 C25 C26 -0.6(8) . . . . ?
C5 N1 C1 C2 -0.5(6) . . . . ?
C5 N1 C1 C12 178.2(4) . . . . ?
C5 C6 C7 C8 -176.2(5) . . . . ?
C5 C4 C3 C2 -1.2(7) . . . . ?
C6 N2 C10 C11 -176.8(4) . . . . ?
C6 N2 C10 C9 2.2(6) . . . . ?
C6 C5 C4 C3 174.2(4) . . . . ?
C6 C7 C8 C9 1.9(9) . . . . ?
C36 C35 C34 O005 175.1(3) . . . . ?
C36 C35 C34 C39 -3.3(6) . . . . ?
C36 C37 C38 C39 -2.6(7) . . . . ?
C34 O005 C29 C28 -86.1(5) . . . . ?
C34 O005 C29 C30 101.4(5) . . . . ?
C34 C35 C36 C37 2.5(6) . . . . ?
C34 C39 C38 C37 1.7(7) . . . . ?
C11 C10 C9 C8 177.9(5) . . . . ?
C4 C5 C6 N2 172.3(4) . . . . ?
C4 C5 C6 C7 -11.9(6) . . . . ?
C4 C3 C2 C1 2.6(7) . . . . ?
C47 C46 C51 C50 3.8(7) . . . . ?
C47 C48 C49 C50 1.2(9) . . . . ?
C29 O005 C34 C35 153.8(4) . . . . ?
C29 O005 C34 C39 -27.8(6) . . . . ?
C29 C28 C33 C32 -0.5(6) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C28 P1 C22 C23 -142.2(3) . . . . ?
C28 P1 C22 C27 36.4(4) . . . . ?
C28 P1 C16 C17 96.0(4) . . . . ?
C28 P1 C16 C21 -87.8(5) . . . . ?
C28 C29 C30 C31 -1.7(7) . . . . ?
C28 C33 C32 C31 -1.0(7) . . . . ?
C10 N2 C6 C5 174.4(4) . . . . ?
C10 N2 C6 C7 -1.3(6) . . . . ?
C10 C9 C8 C7 -1.0(9) . . . . ?
C1 N1 C5 C6 -173.6(4) . . . . ?
C1 N1 C5 C4 2.0(6) . . . . ?
C1 C12 C13 C14 72.6(7) . . . . ?
C27 C22 C23 C24 1.4(6) . . . . ?
C27 C26 C25 C24 1.0(8) . . . . ?
C40 P2 C46 C47 -105.6(4) . . . . ?
C40 P2 C46 C51 73.8(4) . . . . ?
C40 P2 C35 C36 -2.4(4) . . . . ?
C40 P2 C35 C34 -175.7(3) . . . . ?
C40 C45 C44 C43 0.4(9) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
C33 C32 C31 C30 1.2(7) . . . . ?
C51 C46 C47 C48 -2.5(7) . . . . ?
C51 C50 C49 C48 0.2(9) . . . . ?
C30 C29 C28 P1 178.2(3) . . . . ?
C30 C29 C28 C33 1.9(6) . . . . ?
C16 P1 C22 C23 110.2(3) . . . . ?
C16 P1 C22 C27 -71.2(4) . . . . ?
C16 P1 C28 C29 -171.7(3) . . . . ?
C16 P1 C28 C33 4.4(4) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C16 C21 C20 C19 -0.4(11) . . . . ?
C2 C1 C12 C13 9.7(7) . . . . ?
C41 C40 C45 C44 0.1(8) . . . . ?
C41 C42 C43 C44 -0.2(9) . . . . ?
C45 C40 C41 C42 -0.7(7) . . . . ?
C12 C1 C2 C3 179.6(4) . . . . ?
C12 C13 C14 C15 119.6(11) . . . . ?
C43 C42 C41 C40 0.8(8) . . . . ?
C17 C16 C21 C20 0.1(9) . . . . ?
C18 C19 C20 C21 0.4(11) . . . . ?
C21 C16 C17 C18 0.3(8) . . . . ?
C20 C19 C18 C17 0.0(10) . . . . ?


_olex2_date_sample_data_collection 2022-01-28
_olex2_date_sample_submission    2022-01-21
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id WOJ094_150K
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   7.2
_STOE_evaluation_integration_B   -0.1
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 97.2
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 146.6
_STOE_evaluation_LANA_max_2theta_desired 146.6
_STOE_evaluation_LANA_mean_redundancy 4.4
_STOE_evaluation_LANA_number_refls_after_OR 39200
_STOE_evaluation_LANA_number_refls_outliers 16400
_STOE_evaluation_LANA_number_refls_total 55600
_STOE_evaluation_LANA_number_refls_unique 8886
_STOE_evaluation_LANA_number_refls_written 39200
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.8   28.6   44.4   60.2   76.0   91.8  107.6  123.4  139.2
#----------------------------------------------------------------------------
<Resolution>    5.39   2.93   2.00   1.50   1.25   1.08   0.95   0.88   0.83
N(total)          69   1000   2828   6707  12471  13331   8551   7134   3509
<Redundancy>     1.4    2.6    3.3    4.8    6.7    6.0    3.8    3.4    2.6
Complet. [%%]    66.7   98.5  100.0  100.0  100.0   99.9   99.8   99.6   82.4
<I/sigma>      263.1  144.5   83.2   43.1   29.1   21.1   15.0   11.7    7.9
R(int)         0.047  0.051  0.052  0.058  0.063  0.070  0.084  0.099  0.201
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     WOJ094_150K
_STOE_measurement_max_exposure_per_frame '6.0 s'
_STOE_measurement_mean_exposure_per_frame '5.9 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '3.2 h'
_STOE_measurement_total_frame_number 1961
_STOE_measurement_total_run_number 32
_STOE_measurement_tube_power     '50.0 W'
