# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mahoro7_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2085123'
loop_
_audit_author_name
_audit_author_address
'Jean-Francois Lohier'
;LCMT ENSICAEN
France
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"Copper(I) (2-(2-diphenylphosphanylphenoxy)phenyl)-diphenylphosphane, 2,2'-(propane-2,2-diyl)dipyridinehexafluorophosphate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H42 Cu F6 N2 O P3'
_chemical_formula_sum            'C49 H42 Cu F6 N2 O P3'
_chemical_formula_weight         945.29

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

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

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

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

_cell_length_a                   11.3068(8)
_cell_length_b                   13.9130(10)
_cell_length_c                   14.5022(10)
_cell_angle_alpha                75.286(4)
_cell_angle_beta                 84.950(4)
_cell_angle_gamma                83.773(4)
_cell_volume                     2189.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8472
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   0.6168
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.674
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Sadabs 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26809
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.932
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             8372
_reflns_number_gt                6409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+0.3730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8372
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49175(2) 0.27082(2) 0.73279(2) 0.01656(9) Uani 1 1 d . . . . .
P2 P 0.68365(5) 0.29939(4) 0.75115(4) 0.01631(14) Uani 1 1 d . . . . .
P1 P 0.48059(5) 0.16214(4) 0.64281(4) 0.01745(14) Uani 1 1 d . . . . .
P3 P 0.02223(6) 0.74492(5) 0.81829(5) 0.02625(17) Uani 1 1 d . . . . .
F5 F -0.00168(13) 0.80279(11) 0.90112(11) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.70355(13) 0.09398(11) 0.72556(11) 0.0196(4) Uani 1 1 d . . . . .
F1 F -0.00557(14) 0.64407(11) 0.89288(12) 0.0486(5) Uani 1 1 d . . . . .
F4 F -0.11573(13) 0.76704(12) 0.79709(12) 0.0465(4) Uani 1 1 d . . . . .
F2 F 0.15871(12) 0.72298(12) 0.84062(14) 0.0553(5) Uani 1 1 d . . . . .
N2 N 0.40398(15) 0.22541(12) 0.86518(13) 0.0171(4) Uani 1 1 d . . . . .
F6 F 0.04460(15) 0.68679(12) 0.73606(12) 0.0533(5) Uani 1 1 d . . . . .
F3 F 0.04896(16) 0.84646(11) 0.74451(13) 0.0626(6) Uani 1 1 d . . . . .
N1 N 0.40833(15) 0.41663(13) 0.71850(13) 0.0172(4) Uani 1 1 d . . . . .
C14 C 0.62082(19) 0.13782(15) 0.57670(16) 0.0167(5) Uani 1 1 d . . . . .
C13 C 0.4620(2) 0.15069(16) 0.92780(17) 0.0220(6) Uani 1 1 d . . . . .
H13 H 0.5336 0.1191 0.9055 0.026 Uiso 1 1 calc R U . . .
C44 C 0.69248(19) 0.38942(16) 0.82208(17) 0.0192(5) Uani 1 1 d . . . . .
C38 C 0.77234(19) 0.34432(16) 0.63932(17) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.31533(18) 0.43658(15) 0.77836(16) 0.0168(5) Uani 1 1 d . . . . .
C19 C 0.6325(2) 0.15315(16) 0.47706(17) 0.0223(5) Uani 1 1 d . . . . .
H19 H 0.5635 0.1689 0.4413 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7235(2) 0.11327(16) 0.62646(17) 0.0196(5) Uani 1 1 d . . . . .
C9 C 0.30161(19) 0.27026(15) 0.89630(16) 0.0172(5) Uani 1 1 d . . . . .
C20 C 0.37298(19) 0.19927(17) 0.55074(17) 0.0214(5) Uani 1 1 d . . . . .
C32 C 0.78699(19) 0.19523(15) 0.80931(16) 0.0175(5) Uani 1 1 d . . . . .
C2 C 0.2933(2) 0.53022(16) 0.79686(17) 0.0226(6) Uani 1 1 d . . . . .
H2 H 0.2286 0.5425 0.8400 0.027 Uiso 1 1 calc R U . . .
C43 C 0.7197(2) 0.36777(16) 0.55281(17) 0.0209(5) Uani 1 1 d . . . . .
H43 H 0.6361 0.3652 0.5522 0.025 Uiso 1 1 calc R U . . .
C49 C 0.6303(2) 0.37150(18) 0.91093(18) 0.0299(6) Uani 1 1 d . . . . .
H49 H 0.5871 0.3142 0.9318 0.036 Uiso 1 1 calc R U . . .
C6 C 0.23466(18) 0.35255(16) 0.82283(16) 0.0191(5) Uani 1 1 d . . . . .
C26 C 0.4421(2) 0.03774(16) 0.70992(17) 0.0205(5) Uani 1 1 d . . . . .
C34 C 0.8772(2) 0.02822(17) 0.81328(17) 0.0248(6) Uani 1 1 d . . . . .
H34 H 0.8791 -0.0322 0.7937 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3415(2) 0.30098(18) 0.51592(17) 0.0236(6) Uani 1 1 d . . . . .
H25 H 0.3756 0.3479 0.5407 0.028 Uiso 1 1 calc R U . . .
C37 C 0.8685(2) 0.20330(17) 0.87282(17) 0.0222(6) Uani 1 1 d . . . . .
H37 H 0.8649 0.2625 0.8946 0.027 Uiso 1 1 calc R U . . .
C39 C 0.8948(2) 0.34826(19) 0.63846(18) 0.0285(6) Uani 1 1 d . . . . .
H39 H 0.9328 0.3324 0.6970 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4237(2) 0.11758(17) 1.02163(18) 0.0267(6) Uani 1 1 d . . . . .
H12 H 0.4673 0.0643 1.0632 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8439(2) 0.12326(19) 0.48253(19) 0.0305(6) Uani 1 1 d . . . . .
H17 H 0.9203 0.1194 0.4500 0.037 Uiso 1 1 calc R U . . .
C36 C 0.9547(2) 0.12640(18) 0.90460(18) 0.0273(6) Uani 1 1 d . . . . .
H36 H 1.0104 0.1330 0.9475 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9597(2) 0.03959(18) 0.87353(18) 0.0280(6) Uani 1 1 d . . . . .
H35 H 1.0204 -0.0125 0.8939 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7437(2) 0.14550(18) 0.43085(18) 0.0276(6) Uani 1 1 d . . . . .
H18 H 0.7513 0.1556 0.3634 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2593(2) 0.23986(17) 0.99100(18) 0.0269(6) Uani 1 1 d . . . . .
H10 H 0.1875 0.2720 1.0125 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3646(2) 0.60574(17) 0.75310(18) 0.0270(6) Uani 1 1 d . . . . .
H3 H 0.3497 0.6698 0.7659 0.032 Uiso 1 1 calc R U . . .
C33 C 0.7920(2) 0.10582(17) 0.78182(16) 0.0198(5) Uani 1 1 d . . . . .
C5 C 0.47535(19) 0.49219(16) 0.67608(17) 0.0213(6) Uani 1 1 d . . . . .
H5 H 0.5397 0.4792 0.6329 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5124(2) -0.04889(17) 0.70469(18) 0.0246(6) Uani 1 1 d . . . . .
H31 H 0.5828 -0.0455 0.6635 0.030 Uiso 1 1 calc R U . . .
C45 C 0.7529(2) 0.47420(18) 0.7922(2) 0.0322(6) Uani 1 1 d . . . . .
H45 H 0.7962 0.4877 0.7318 0.039 Uiso 1 1 calc R U . . .
C42 C 0.7867(2) 0.39498(18) 0.46695(18) 0.0285(6) Uani 1 1 d . . . . .
H42 H 0.7493 0.4115 0.4081 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1984(2) 0.30875(17) 0.74362(17) 0.0235(6) Uani 1 1 d . . . . .
H7A H 0.2697 0.2795 0.7137 0.035 Uiso 1 1 calc R U . . .
H7B H 0.1582 0.3618 0.6954 0.035 Uiso 1 1 calc R U . . .
H7C H 0.1442 0.2570 0.7711 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8354(2) 0.10637(17) 0.58091(18) 0.0247(6) Uani 1 1 d . . . . .
H16 H 0.9048 0.0904 0.6163 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3202(2) 0.16364(18) 1.05410(18) 0.0306(6) Uani 1 1 d . . . . .
H11 H 0.2913 0.1432 1.1190 0.037 Uiso 1 1 calc R U . . .
C40 C 0.9614(2) 0.3751(2) 0.5530(2) 0.0367(7) Uani 1 1 d . . . . .
H40 H 1.0450 0.3779 0.5531 0.044 Uiso 1 1 calc R U . . .
C8 C 0.11907(19) 0.39459(18) 0.86815(18) 0.0268(6) Uani 1 1 d . . . . .
H8A H 0.0661 0.3412 0.8926 0.040 Uiso 1 1 calc R U . . .
H8B H 0.0794 0.4479 0.8199 0.040 Uiso 1 1 calc R U . . .
H8C H 0.1380 0.4215 0.9208 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3208(2) 0.1321(2) 0.5141(2) 0.0350(7) Uani 1 1 d . . . . .
H21 H 0.3405 0.0624 0.5373 0.042 Uiso 1 1 calc R U . . .
C41 C 0.9077(2) 0.3979(2) 0.46779(19) 0.0330(7) Uani 1 1 d . . . . .
H41 H 0.9544 0.4157 0.4093 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4574(2) 0.58631(17) 0.69078(18) 0.0253(6) Uani 1 1 d . . . . .
H4 H 0.5076 0.6366 0.6588 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4804(2) -0.14101(18) 0.75963(19) 0.0309(6) Uani 1 1 d . . . . .
H30 H 0.5291 -0.2001 0.7559 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3787(2) -0.14677(18) 0.81913(19) 0.0326(7) Uani 1 1 d . . . . .
H29 H 0.3572 -0.2097 0.8566 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3391(2) 0.03075(18) 0.77047(19) 0.0302(6) Uani 1 1 d . . . . .
H27 H 0.2898 0.0894 0.7748 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2613(2) 0.3343(2) 0.44588(18) 0.0331(7) Uani 1 1 d . . . . .
H24 H 0.2407 0.4038 0.4227 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2400(2) 0.1666(2) 0.4436(2) 0.0426(8) Uani 1 1 d . . . . .
H22 H 0.2044 0.1204 0.4188 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2111(2) 0.2675(2) 0.4094(2) 0.0408(8) Uani 1 1 d . . . . .
H23 H 0.1565 0.2908 0.3607 0.049 Uiso 1 1 calc R U . . .
C48 C 0.6307(3) 0.4361(2) 0.9692(2) 0.0402(7) Uani 1 1 d . . . . .
H48 H 0.5901 0.4218 1.0306 0.048 Uiso 1 1 calc R U . . .
C46 C 0.7503(3) 0.5398(2) 0.8508(2) 0.0475(8) Uani 1 1 d . . . . .
H46 H 0.7912 0.5984 0.8297 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3082(2) -0.06146(19) 0.8244(2) 0.0364(7) Uani 1 1 d . . . . .
H28 H 0.2377 -0.0656 0.8654 0.044 Uiso 1 1 calc R U . . .
C47 C 0.6895(3) 0.5206(2) 0.9383(2) 0.0478(8) Uani 1 1 d . . . . .
H47 H 0.6880 0.5659 0.9777 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0627(17) . ?
Cu1 N1 2.1104(17) . ?
Cu1 P1 2.2534(7) . ?
Cu1 P2 2.2977(7) . ?
P2 C44 1.827(2) . ?
P2 C38 1.833(2) . ?
P2 C32 1.834(2) . ?
P1 C14 1.824(2) . ?
P1 C20 1.825(3) . ?
P1 C26 1.835(2) . ?
P3 F3 1.5811(16) . ?
P3 F1 1.5820(15) . ?
P3 F2 1.5859(17) . ?
P3 F6 1.5915(16) . ?
P3 F5 1.5971(16) . ?
P3 F4 1.5983(16) . ?
O1 C33 1.393(3) . ?
O1 C15 1.396(3) . ?
N2 C13 1.346(3) . ?
N2 C9 1.352(3) . ?
N1 C5 1.349(3) . ?
N1 C1 1.355(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.402(3) . ?
C13 C12 1.368(3) . ?
C13 H13 0.9500 . ?
C44 C45 1.382(3) . ?
C44 C49 1.390(3) . ?
C38 C43 1.384(3) . ?
C38 C39 1.391(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.536(3) . ?
C19 C18 1.379(3) . ?
C19 H19 0.9500 . ?
C15 C16 1.380(3) . ?
C9 C10 1.388(3) . ?
C9 C6 1.534(3) . ?
C20 C21 1.390(4) . ?
C20 C25 1.394(3) . ?
C32 C37 1.391(3) . ?
C32 C33 1.394(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C43 C42 1.387(3) . ?
C43 H43 0.9500 . ?
C49 C48 1.381(4) . ?
C49 H49 0.9500 . ?
C6 C7 1.533(3) . ?
C6 C8 1.536(3) . ?
C26 C31 1.385(3) . ?
C26 C27 1.392(3) . ?
C34 C35 1.380(4) . ?
C34 C33 1.379(3) . ?
C34 H34 0.9500 . ?
C25 C24 1.378(3) . ?
C25 H25 0.9500 . ?
C37 C36 1.382(3) . ?
C37 H37 0.9500 . ?
C39 C40 1.380(3) . ?
C39 H39 0.9500 . ?
C12 C11 1.377(3) . ?
C12 H12 0.9500 . ?
C17 C18 1.377(4) . ?
C17 C16 1.382(3) . ?
C17 H17 0.9500 . ?
C36 C35 1.386(3) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C18 H18 0.9500 . ?
C10 C11 1.377(3) . ?
C10 H10 0.9500 . ?
C3 C4 1.373(3) . ?
C3 H3 0.9500 . ?
C5 C4 1.370(3) . ?
C5 H5 0.9500 . ?
C31 C30 1.393(3) . ?
C31 H31 0.9500 . ?
C45 C46 1.392(4) . ?
C45 H45 0.9500 . ?
C42 C41 1.375(3) . ?
C42 H42 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C40 C41 1.374(4) . ?
C40 H40 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C41 H41 0.9500 . ?
C4 H4 0.9500 . ?
C30 C29 1.372(3) . ?
C30 H30 0.9500 . ?
C29 C28 1.371(3) . ?
C29 H29 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C24 C23 1.371(4) . ?
C24 H24 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C48 C47 1.369(4) . ?
C48 H48 0.9500 . ?
C46 C47 1.368(4) . ?
C46 H46 0.9500 . ?
C28 H28 0.9500 . ?
C47 H47 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
N2 Cu1 N1 90.21(7) . . ?
N2 Cu1 P1 111.31(5) . . ?
N1 Cu1 P1 129.63(6) . . ?
N2 Cu1 P2 109.60(6) . . ?
N1 Cu1 P2 99.54(5) . . ?
P1 Cu1 P2 113.56(2) . . ?
C44 P2 C38 105.91(10) . . ?
C44 P2 C32 101.80(11) . . ?
C38 P2 C32 99.28(10) . . ?
C44 P2 Cu1 113.52(7) . . ?
C38 P2 Cu1 114.92(8) . . ?
C32 P2 Cu1 119.41(7) . . ?
C14 P1 C20 103.64(10) . . ?
C14 P1 C26 104.00(10) . . ?
C20 P1 C26 103.79(11) . . ?
C14 P1 Cu1 113.15(8) . . ?
C20 P1 Cu1 116.01(8) . . ?
C26 P1 Cu1 114.84(8) . . ?
F3 P3 F1 179.30(9) . . ?
F3 P3 F2 90.51(10) . . ?
F1 P3 F2 89.82(10) . . ?
F3 P3 F6 90.94(10) . . ?
F1 P3 F6 89.67(9) . . ?
F2 P3 F6 90.49(9) . . ?
F3 P3 F5 89.43(9) . . ?
F1 P3 F5 89.95(9) . . ?
F2 P3 F5 90.04(9) . . ?
F6 P3 F5 179.35(9) . . ?
F3 P3 F4 89.82(10) . . ?
F1 P3 F4 89.84(9) . . ?
F2 P3 F4 179.32(10) . . ?
F6 P3 F4 90.10(9) . . ?
F5 P3 F4 89.37(8) . . ?
C33 O1 C15 120.39(17) . . ?
C13 N2 C9 118.36(18) . . ?
C13 N2 Cu1 115.49(14) . . ?
C9 N2 Cu1 125.77(14) . . ?
C5 N1 C1 117.12(19) . . ?
C5 N1 Cu1 116.48(14) . . ?
C1 N1 Cu1 121.53(13) . . ?
C15 C14 C19 118.1(2) . . ?
C15 C14 P1 118.00(17) . . ?
C19 C14 P1 123.54(18) . . ?
N2 C13 C12 123.8(2) . . ?
N2 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
C45 C44 C49 118.7(2) . . ?
C45 C44 P2 124.64(18) . . ?
C49 C44 P2 116.61(17) . . ?
C43 C38 C39 118.4(2) . . ?
C43 C38 P2 120.22(16) . . ?
C39 C38 P2 121.17(19) . . ?
N1 C1 C2 120.79(19) . . ?
N1 C1 C6 117.44(19) . . ?
C2 C1 C6 121.76(18) . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C16 C15 C14 122.2(2) . . ?
C16 C15 O1 123.4(2) . . ?
C14 C15 O1 114.40(19) . . ?
N2 C9 C10 120.1(2) . . ?
N2 C9 C6 117.44(18) . . ?
C10 C9 C6 122.45(19) . . ?
C21 C20 C25 118.6(2) . . ?
C21 C20 P1 123.73(19) . . ?
C25 C20 P1 117.69(19) . . ?
C37 C32 C33 117.9(2) . . ?
C37 C32 P2 123.53(17) . . ?
C33 C32 P2 118.26(19) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C38 C43 C42 121.2(2) . . ?
C38 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C48 C49 C44 120.8(2) . . ?
C48 C49 H49 119.6 . . ?
C44 C49 H49 119.6 . . ?
C7 C6 C9 109.40(18) . . ?
C7 C6 C8 106.78(19) . . ?
C9 C6 C8 111.39(18) . . ?
C7 C6 C1 109.02(18) . . ?
C9 C6 C1 110.00(18) . . ?
C8 C6 C1 110.17(18) . . ?
C31 C26 C27 118.8(2) . . ?
C31 C26 P1 122.88(17) . . ?
C27 C26 P1 118.28(17) . . ?
C35 C34 C33 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C24 C25 C20 120.7(3) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C36 C37 C32 120.9(2) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C34 C35 C36 120.6(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C34 C33 O1 120.1(2) . . ?
C34 C33 C32 121.8(2) . . ?
O1 C33 C32 118.0(2) . . ?
N1 C5 C4 124.7(2) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C26 C31 C30 120.2(2) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C44 C45 C46 119.9(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C42 C43 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C16 C17 118.3(2) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C40 C41 C42 120.2(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C46 C47 C48 119.9(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_mahoro11_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2085125'
loop_
_audit_author_name
_audit_author_address
'Jean-Francois Lohier'
;LCMT ENSICAEN
France
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
Copper(I) [2-(2-diphenylphosphanylphenoxy)phenyl]
-diphenylphosphane, 2,2'-di(pyridin-2-yl)sulfane] hexafluorophosphate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H38 Cl2 Cu F6 N2 O P3 S'
_chemical_formula_sum            'C47 H38 Cl2 Cu F6 N2 O P3 S'
_chemical_formula_weight         1020.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.1153(7)
_cell_length_b                   12.4627(7)
_cell_length_c                   16.4049(9)
_cell_angle_alpha                75.887(2)
_cell_angle_beta                 89.566(2)
_cell_angle_gamma                68.532(2)
_cell_volume                     2226.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9758
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      30.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   0.5861
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Sadabs 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77399
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         30.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13006
_reflns_number_gt                9826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+4.0913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13006
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.72913(3) 0.51014(3) 0.30159(2) 0.02281(9) Uani 1 1 d . . . . .
P2 P 0.64087(6) 0.49977(6) 0.18456(4) 0.02105(14) Uani 1 1 d . . . . .
P1 P 0.81365(6) 0.65055(6) 0.27434(4) 0.02214(14) Uani 1 1 d . . . . .
S1 S 0.81906(7) 0.47388(7) 0.49393(5) 0.03277(17) Uani 1 1 d . . . . .
Cl1 Cl 0.15686(12) 0.99228(10) 0.75005(9) 0.0672(3) Uani 1 1 d . . . . .
P3 P 0.77449(10) 0.93274(12) 0.71711(8) 0.0564(3) Uani 1 1 d . . . . .
Cl2 Cl 0.06151(13) 0.96033(16) 0.91328(9) 0.0799(4) Uani 1 1 d . . . . .
O1 O 0.57188(17) 0.75604(17) 0.18908(12) 0.0238(4) Uani 1 1 d . . . . .
N1 N 0.8131(2) 0.3442(2) 0.38553(16) 0.0273(5) Uani 1 1 d . . . . .
N2 N 0.6150(2) 0.5682(2) 0.39179(15) 0.0259(5) Uani 1 1 d . . . . .
F5 F 0.6455(2) 0.9998(3) 0.7427(2) 0.0707(8) Uani 1 1 d . . . . .
C29 C 0.4980(2) 0.6236(2) 0.14312(16) 0.0222(5) Uani 1 1 d . . . . .
C30 C 0.4787(2) 0.7359(2) 0.15410(17) 0.0235(5) Uani 1 1 d . . . . .
C12 C 0.6508(2) 0.7820(2) 0.13263(17) 0.0236(5) Uani 1 1 d . . . . .
F4 F 0.8063(3) 1.0470(3) 0.7108(2) 0.0840(9) Uani 1 1 d . . . . .
C11 C 0.7691(2) 0.7441(2) 0.16540(17) 0.0239(5) Uani 1 1 d . . . . .
C23 C 0.7696(2) 0.7541(2) 0.34208(17) 0.0245(5) Uani 1 1 d . . . . .
C35 C 0.5978(2) 0.3717(2) 0.19184(17) 0.0234(5) Uani 1 1 d . . . . .
C6 C 0.6650(3) 0.5629(3) 0.46577(17) 0.0275(6) Uani 1 1 d . . . . .
C22 C 1.0425(3) 0.4832(3) 0.28419(19) 0.0327(6) Uani 1 1 d . . . . .
H22 H 1.0049 0.4273 0.2899 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9752(2) 0.6023(3) 0.28006(17) 0.0265(5) Uani 1 1 d . . . . .
C13 C 0.6132(3) 0.8427(3) 0.04894(19) 0.0304(6) Uani 1 1 d . . . . .
H13 H 0.5318 0.8694 0.0289 0.037 Uiso 1 1 calc R U . . .
C1 C 0.8321(2) 0.3402(3) 0.46705(19) 0.0282(6) Uani 1 1 d . . . . .
C41 C 0.7335(2) 0.4947(2) 0.09648(17) 0.0235(5) Uani 1 1 d . . . . .
C34 C 0.4025(2) 0.6076(3) 0.10738(18) 0.0259(5) Uani 1 1 d . . . . .
H34 H 0.4131 0.5322 0.0983 0.031 Uiso 1 1 calc R U . . .
C36 C 0.5444(3) 0.3354(3) 0.26379(19) 0.0294(6) Uani 1 1 d . . . . .
H36 H 0.5371 0.3731 0.3084 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3675(3) 0.8281(3) 0.13545(19) 0.0301(6) Uani 1 1 d . . . . .
H31 H 0.3554 0.9026 0.1469 0.036 Uiso 1 1 calc R U . . .
C42 C 0.6928(3) 0.5634(3) 0.01472(18) 0.0284(6) Uani 1 1 d . . . . .
H42 H 0.6131 0.6196 0.0026 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8435(3) 0.7345(3) 0.41391(19) 0.0306(6) Uani 1 1 d . . . . .
H28 H 0.9202 0.6725 0.4240 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2925(3) 0.7007(3) 0.08503(19) 0.0302(6) Uani 1 1 d . . . . .
H33 H 0.2292 0.6892 0.0593 0.036 Uiso 1 1 calc R U . . .
C40 C 0.6116(3) 0.3124(3) 0.1283(2) 0.0311(6) Uani 1 1 d . . . . .
H40 H 0.6487 0.3353 0.0795 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6572(3) 0.8457(3) 0.32916(18) 0.0282(6) Uani 1 1 d . . . . .
H24 H 0.6056 0.8607 0.2809 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8257(3) 0.2409(3) 0.3673(2) 0.0333(6) Uani 1 1 d . . . . .
H5 H 0.8122 0.2420 0.3101 0.040 Uiso 1 1 calc R U . . .
C46 C 0.8516(3) 0.4128(3) 0.1140(2) 0.0309(6) Uani 1 1 d . . . . .
H46 H 0.8815 0.3676 0.1702 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8494(3) 0.7692(3) 0.10958(19) 0.0301(6) Uani 1 1 d . . . . .
H16 H 0.9303 0.7453 0.1297 0.036 Uiso 1 1 calc R U . . .
C18 C 1.0331(3) 0.6824(3) 0.27413(19) 0.0308(6) Uani 1 1 d . . . . .
H18 H 0.9882 0.7633 0.2730 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8660(3) 0.2355(3) 0.5313(2) 0.0365(7) Uani 1 1 d . . . . .
H2 H 0.8803 0.2358 0.5881 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2745(3) 0.8101(3) 0.1001(2) 0.0331(6) Uani 1 1 d . . . . .
H32 H 0.1984 0.8728 0.0861 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6957(3) 0.8643(3) -0.00546(19) 0.0358(7) Uani 1 1 d . . . . .
H14 H 0.6714 0.9036 -0.0634 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6199(3) 0.9152(3) 0.3863(2) 0.0342(6) Uani 1 1 d . . . . .
H25 H 0.5431 0.9769 0.3768 0.041 Uiso 1 1 calc R U . . .
C43 C 0.7679(3) 0.5506(3) -0.0500(2) 0.0360(7) Uani 1 1 d . . . . .
H43 H 0.7401 0.5993 -0.1057 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4992(3) 0.6388(3) 0.37157(19) 0.0312(6) Uani 1 1 d . . . . .
H10 H 0.4613 0.6404 0.3206 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6940(3) 0.8950(3) 0.4567(2) 0.0383(7) Uani 1 1 d . . . . .
H26 H 0.6682 0.9429 0.4955 0.046 Uiso 1 1 calc R U . . .
C19 C 1.1553(3) 0.6448(3) 0.2699(2) 0.0373(7) Uani 1 1 d . . . . .
H19 H 1.1939 0.6998 0.2657 0.045 Uiso 1 1 calc R U . . .
C27 C 0.8062(3) 0.8045(3) 0.4706(2) 0.0382(7) Uani 1 1 d . . . . .
H27 H 0.8574 0.7905 0.5189 0.046 Uiso 1 1 calc R U . . .
C45 C 0.9247(3) 0.3980(3) 0.0485(2) 0.0384(7) Uani 1 1 d . . . . .
H45 H 1.0038 0.3404 0.0598 0.046 Uiso 1 1 calc R U . . .
C21 C 1.1656(3) 0.4462(3) 0.2800(2) 0.0413(8) Uani 1 1 d . . . . .
H21 H 1.2116 0.3650 0.2826 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5021(3) 0.2447(3) 0.2702(2) 0.0377(7) Uani 1 1 d . . . . .
H37 H 0.4640 0.2222 0.3186 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6046(3) 0.6297(3) 0.5204(2) 0.0365(7) Uani 1 1 d . . . . .
H7 H 0.6429 0.6234 0.5726 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5712(3) 0.2199(3) 0.1364(2) 0.0376(7) Uani 1 1 d . . . . .
H39 H 0.5820 0.1789 0.0934 0.045 Uiso 1 1 calc R U . . .
C20 C 1.2208(3) 0.5270(4) 0.2719(2) 0.0416(8) Uani 1 1 d . . . . .
H20 H 1.3043 0.5015 0.2678 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8575(3) 0.1337(3) 0.4278(2) 0.0406(8) Uani 1 1 d . . . . .
H4 H 0.8647 0.0629 0.4124 0.049 Uiso 1 1 calc R U . . .
F6 F 0.9010(3) 0.8681(4) 0.6899(4) 0.136(2) Uani 1 1 d . . . . .
C15 C 0.8128(3) 0.8286(3) 0.0250(2) 0.0350(7) Uani 1 1 d . . . . .
H15 H 0.8689 0.8446 -0.0120 0.042 Uiso 1 1 calc R U . . .
C44 C 0.8828(3) 0.4667(3) -0.0329(2) 0.0398(8) Uani 1 1 d . . . . .
H44 H 0.9333 0.4563 -0.0772 0.048 Uiso 1 1 calc R U . . .
C38 C 0.5150(3) 0.1867(3) 0.2068(2) 0.0401(8) Uani 1 1 d . . . . .
H38 H 0.4857 0.1247 0.2113 0.048 Uiso 1 1 calc R U . . .
C3 C 0.8785(3) 0.1308(3) 0.5109(2) 0.0426(8) Uani 1 1 d . . . . .
H3 H 0.9013 0.0578 0.5535 0.051 Uiso 1 1 calc R U . . .
F3 F 0.8220(3) 0.8960(5) 0.8122(2) 0.151(2) Uani 1 1 d . . . . .
C9 C 0.4334(3) 0.7086(3) 0.4212(2) 0.0384(7) Uani 1 1 d . . . . .
H9 H 0.3522 0.7583 0.4043 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4872(3) 0.7054(3) 0.4963(2) 0.0434(8) Uani 1 1 d . . . . .
H8 H 0.4441 0.7546 0.5309 0.052 Uiso 1 1 calc R U . . .
F1 F 0.7204(4) 1.0005(5) 0.6181(2) 0.1271(17) Uani 1 1 d . . . . .
F2 F 0.7343(4) 0.8330(4) 0.7095(6) 0.205(4) Uani 1 1 d . . . . .
C47 C 0.0841(5) 0.9174(5) 0.8194(3) 0.0652(13) Uani 1 1 d . . . . .
H47A H 0.1315 0.8306 0.8325 0.078 Uiso 1 1 calc R U . . .
H47B H 0.0060 0.9320 0.7914 0.078 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.074(2) . ?
Cu1 N2 2.094(2) . ?
Cu1 P2 2.2582(8) . ?
Cu1 P1 2.2877(8) . ?
P2 C41 1.822(3) . ?
P2 C35 1.830(3) . ?
P2 C29 1.841(3) . ?
P1 C17 1.821(3) . ?
P1 C23 1.836(3) . ?
P1 C11 1.839(3) . ?
S1 C1 1.777(3) . ?
S1 C6 1.782(3) . ?
Cl1 C47 1.735(5) . ?
P3 F2 1.522(4) . ?
P3 F3 1.564(4) . ?
P3 F6 1.568(3) . ?
P3 F4 1.586(3) . ?
P3 F5 1.588(3) . ?
P3 F1 1.650(4) . ?
Cl2 C47 1.738(5) . ?
O1 C12 1.394(3) . ?
O1 C30 1.398(3) . ?
N1 C1 1.345(4) . ?
N1 C5 1.346(4) . ?
N2 C6 1.336(4) . ?
N2 C10 1.347(4) . ?
C29 C30 1.389(4) . ?
C29 C34 1.399(4) . ?
C30 C31 1.390(4) . ?
C12 C13 1.384(4) . ?
C12 C11 1.399(4) . ?
C11 C16 1.397(4) . ?
C23 C24 1.397(4) . ?
C23 C28 1.402(4) . ?
C35 C40 1.394(4) . ?
C35 C36 1.400(4) . ?
C6 C7 1.392(4) . ?
C22 C17 1.393(4) . ?
C22 C21 1.397(5) . ?
C22 H22 0.9500 . ?
C17 C18 1.401(4) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C1 C2 1.388(4) . ?
C41 C42 1.384(4) . ?
C41 C46 1.403(4) . ?
C34 C33 1.387(4) . ?
C34 H34 0.9500 . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C28 C27 1.390(4) . ?
C28 H28 0.9500 . ?
C33 C32 1.383(4) . ?
C33 H33 0.9500 . ?
C40 C39 1.387(4) . ?
C40 H40 0.9500 . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C5 C4 1.378(4) . ?
C5 H5 0.9500 . ?
C46 C45 1.391(4) . ?
C46 H46 0.9500 . ?
C16 C15 1.392(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
C32 H32 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C43 C44 1.381(5) . ?
C43 H43 0.9500 . ?
C10 C9 1.373(4) . ?
C10 H10 0.9500 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C27 H27 0.9500 . ?
C45 C44 1.380(5) . ?
C45 H45 0.9500 . ?
C21 C20 1.380(6) . ?
C21 H21 0.9500 . ?
C37 C38 1.383(5) . ?
C37 H37 0.9500 . ?
C7 C8 1.383(5) . ?
C7 H7 0.9500 . ?
C39 C38 1.389(5) . ?
C39 H39 0.9500 . ?
C20 H20 0.9500 . ?
C4 C3 1.378(6) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C44 H44 0.9500 . ?
C38 H38 0.9500 . ?
C3 H3 0.9500 . ?
C9 C8 1.383(5) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 90.73(9) . . ?
N1 Cu1 P2 112.67(8) . . ?
N2 Cu1 P2 115.71(7) . . ?
N1 Cu1 P1 121.75(7) . . ?
N2 Cu1 P1 100.29(7) . . ?
P2 Cu1 P1 112.93(3) . . ?
C41 P2 C35 102.70(12) . . ?
C41 P2 C29 105.62(12) . . ?
C35 P2 C29 100.51(12) . . ?
C41 P2 Cu1 113.26(9) . . ?
C35 P2 Cu1 117.90(9) . . ?
C29 P2 Cu1 115.10(9) . . ?
C17 P1 C23 103.70(13) . . ?
C17 P1 C11 102.24(13) . . ?
C23 P1 C11 105.80(12) . . ?
C17 P1 Cu1 119.29(10) . . ?
C23 P1 Cu1 113.88(9) . . ?
C11 P1 Cu1 110.54(9) . . ?
C1 S1 C6 102.08(14) . . ?
F2 P3 F3 103.4(4) . . ?
F2 P3 F6 92.0(2) . . ?
F3 P3 F6 92.6(3) . . ?
F2 P3 F4 171.1(4) . . ?
F3 P3 F4 85.3(3) . . ?
F6 P3 F4 89.1(2) . . ?
F2 P3 F5 88.1(2) . . ?
F3 P3 F5 88.50(19) . . ?
F6 P3 F5 178.8(3) . . ?
F4 P3 F5 90.59(18) . . ?
F2 P3 F1 87.9(4) . . ?
F3 P3 F1 167.7(3) . . ?
F6 P3 F1 91.8(3) . . ?
F4 P3 F1 83.3(2) . . ?
F5 P3 F1 87.0(2) . . ?
C12 O1 C30 115.4(2) . . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Cu1 117.98(19) . . ?
C5 N1 Cu1 123.2(2) . . ?
C6 N2 C10 117.5(3) . . ?
C6 N2 Cu1 117.41(19) . . ?
C10 N2 Cu1 122.5(2) . . ?
C30 C29 C34 117.5(2) . . ?
C30 C29 P2 119.5(2) . . ?
C34 C29 P2 122.7(2) . . ?
C29 C30 C31 122.1(3) . . ?
C29 C30 O1 119.5(2) . . ?
C31 C30 O1 118.4(2) . . ?
C13 C12 O1 121.4(3) . . ?
C13 C12 C11 122.2(3) . . ?
O1 C12 C11 116.4(2) . . ?
C16 C11 C12 117.1(3) . . ?
C16 C11 P1 123.6(2) . . ?
C12 C11 P1 118.9(2) . . ?
C24 C23 C28 118.2(3) . . ?
C24 C23 P1 121.2(2) . . ?
C28 C23 P1 120.2(2) . . ?
C40 C35 C36 119.0(3) . . ?
C40 C35 P2 123.3(2) . . ?
C36 C35 P2 117.7(2) . . ?
N2 C6 C7 123.3(3) . . ?
N2 C6 S1 119.1(2) . . ?
C7 C6 S1 117.5(2) . . ?
C17 C22 C21 119.8(3) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C17 C18 119.1(3) . . ?
C22 C17 P1 118.5(2) . . ?
C18 C17 P1 122.2(2) . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 S1 118.8(2) . . ?
C2 C1 S1 118.1(3) . . ?
C42 C41 C46 119.4(3) . . ?
C42 C41 P2 123.9(2) . . ?
C46 C41 P2 116.6(2) . . ?
C33 C34 C29 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C27 C28 C23 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C39 C40 C35 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N1 C5 C4 123.1(3) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C45 C46 C41 119.6(3) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
N2 C10 C9 123.0(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C37 C38 C39 119.5(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
Cl1 C47 Cl2 113.5(3) . . ?
Cl1 C47 H47A 108.9 . . ?
Cl2 C47 H47A 108.9 . . ?
Cl1 C47 H47B 108.9 . . ?
Cl2 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?

_refine_diff_density_max         1.470
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_mahoro14_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2085127'
loop_
_audit_author_name
_audit_author_address
'Jean-Francois Lohier'
;LCMT ENSICAEN
France
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;
_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
Copper(I) [2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane,
methyl(phenyl)di(pyridin-2-yl)phosphonium]
hexafluorophosphate
;
_chemical_formula_moiety         'C53 H44 Cu N2 O P3, 2(F6 P)'
_chemical_formula_sum            'C53 H44 Cu F12 N2 O P5'
_chemical_formula_weight         1171.29
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1423(11)
_cell_length_b                   12.7994(11)
_cell_length_c                   21.433(2)
_cell_angle_alpha                73.615(4)
_cell_angle_beta                 87.899(4)
_cell_angle_gamma                63.330(3)
_cell_volume                     2839.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2015/1'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.4582
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67331
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.225
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8354
_reflns_number_total             11476
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      1.096
_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)+(0.0202P)²+21.4173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C31(H31), C47(H47), C22(H22), C35(H35), C34(H34), C10(H10),
 C25(H25), C32(H32), C20(H20), C46(H46), C33(H33), C21(H21), C41(H41), C9(H9),
 C45(H45), C12(H12), C29(H29), C43(H43), C39(H39), C5(H5), C49(H49), C15(H15),
 C40(H40), C16(H16), C28(H28), C38(H38), C27(H27), C13(H13), C26(H26), C7(H7),
 C44(H44), C14(H14), C2(H2), C50(H50), C8(H8), C4(H4), C53(H53), C51(H51),
 C3(H3), C52(H52)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.22508(6) 0.52562(6) 0.76705(4) 0.02614(19) Uani 1 1 d . . . . .
P2 P 0.14634(13) 0.49993(13) 0.86502(8) 0.0241(3) Uani 1 1 d . . . . .
P3 P 0.27176(14) 0.68706(14) 0.74750(8) 0.0267(3) Uani 1 1 d . . . . .
P1 P 0.21222(15) 0.34121(15) 0.67902(8) 0.0317(4) Uani 1 1 d . . . . .
P5 P 0.72803(15) 0.16593(15) 0.87763(9) 0.0348(4) Uani 1 1 d . . . . .
P4 P 0.1891(2) 0.60497(19) 0.47289(10) 0.0531(6) Uani 1 1 d . . . . .
O1 O 0.0368(4) 0.7624(3) 0.8075(2) 0.0298(9) Uani 1 1 d . . . . .
F10 F 0.7536(4) 0.2102(4) 0.8032(2) 0.0545(11) Uani 1 1 d . . . . .
F12 F 0.5936(4) 0.1901(4) 0.8538(2) 0.0591(12) Uani 1 1 d . . . . .
F7 F 0.7825(5) 0.0306(4) 0.8721(2) 0.0624(13) Uani 1 1 d . . . . .
F8 F 0.7063(4) 0.1176(5) 0.9515(2) 0.0615(12) Uani 1 1 d . . . . .
F2 F 0.1948(5) 0.5805(5) 0.5494(2) 0.0652(13) Uani 1 1 d . . . . .
F11 F 0.8628(4) 0.1408(5) 0.9008(2) 0.0660(14) Uani 1 1 d . . . . .
F1 F 0.1979(5) 0.4734(4) 0.4816(2) 0.0735(15) Uani 1 1 d . . . . .
N1 N 0.0823(5) 0.5608(4) 0.6994(3) 0.0318(12) Uani 1 1 d . . . . .
N2 N 0.3707(4) 0.4012(4) 0.7272(2) 0.0286(11) Uani 1 1 d . . . . .
F9 F 0.6721(5) 0.3008(4) 0.8805(3) 0.0853(18) Uani 1 1 d . . . . .
F6 F 0.3381(5) 0.5439(6) 0.4785(3) 0.0882(17) Uani 1 1 d . . . . .
F3 F 0.1869(6) 0.7331(5) 0.4620(3) 0.093(2) Uani 1 1 d . . . . .
C36 C 0.1410(5) 0.8414(5) 0.7256(3) 0.0257(12) Uani 1 1 d . . . . .
F5 F 0.0436(5) 0.6639(5) 0.4656(3) 0.0896(18) Uani 1 1 d . . . . .
C18 C 0.1339(5) 0.6086(5) 0.9074(3) 0.0258(12) Uani 1 1 d . . . . .
C42 C 0.3549(5) 0.6825(5) 0.8177(3) 0.0244(12) Uani 1 1 d . . . . .
C23 C 0.1756(5) 0.5770(5) 0.9724(3) 0.0267(12) Uani 1 1 d . . . . .
H23 H 0.209732 0.493549 0.998005 0.032 Uiso 1 1 calc R . . . .
C24 C -0.0114(5) 0.5232(5) 0.8539(3) 0.0285(13) Uani 1 1 d . . . . .
C31 C 0.1571(5) 0.3058(5) 0.9718(3) 0.0307(13) Uani 1 1 d . . . . .
H31 H 0.069150 0.348328 0.967834 0.037 Uiso 1 1 calc R . . . .
C19 C 0.0830(5) 0.7329(5) 0.8716(3) 0.0255(12) Uani 1 1 d . . . . .
C30 C 0.2228(5) 0.3545(5) 0.9290(3) 0.0241(12) Uani 1 1 d . . . . .
F4 F 0.1842(7) 0.6275(6) 0.3960(2) 0.096(2) Uani 1 1 d . . . . .
C47 C 0.4295(5) 0.5682(5) 0.8609(3) 0.0283(13) Uani 1 1 d . . . . .
H47 H 0.433513 0.496755 0.853621 0.034 Uiso 1 1 calc R . . . .
C22 C 0.1691(6) 0.6630(6) 1.0013(3) 0.0311(13) Uani 1 1 d . . . . .
H22 H 0.199378 0.638633 1.045942 0.037 Uiso 1 1 calc R . . . .
C35 C 0.3505(5) 0.2908(5) 0.9355(3) 0.0273(13) Uani 1 1 d . . . . .
H35 H 0.396003 0.322594 0.905988 0.033 Uiso 1 1 calc R . . . .
C37 C 0.0389(6) 0.8620(5) 0.7603(3) 0.0292(13) Uani 1 1 d . . . . .
C34 C 0.4131(6) 0.1813(5) 0.9845(3) 0.0336(14) Uani 1 1 d . . . . .
H34 H 0.501037 0.138835 0.989078 0.040 Uiso 1 1 calc R . . . .
C10 C 0.4794(5) 0.4041(5) 0.7293(3) 0.0336(14) Uani 1 1 d . . . . .
H10 H 0.497055 0.432070 0.762441 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3531(6) 0.3551(5) 0.6806(3) 0.0318(13) Uani 1 1 d . . . . .
C25 C -0.1146(6) 0.6204(6) 0.8655(3) 0.0366(15) Uani 1 1 d . . . . .
H25 H -0.104676 0.677186 0.882273 0.044 Uiso 1 1 calc R . . . .
C32 C 0.2194(6) 0.1959(5) 1.0200(3) 0.0347(14) Uani 1 1 d . . . . .
H32 H 0.173941 0.162739 1.048731 0.042 Uiso 1 1 calc R . . . .
C20 C 0.0743(5) 0.8207(5) 0.8998(3) 0.0302(13) Uani 1 1 d . . . . .
H20 H 0.038488 0.904610 0.874841 0.036 Uiso 1 1 calc R . . . .
C46 C 0.4982(6) 0.5580(6) 0.9146(3) 0.0343(14) Uani 1 1 d . . . . .
H46 H 0.550682 0.479228 0.943318 0.041 Uiso 1 1 calc R . . . .
C33 C 0.3462(6) 0.1339(5) 1.0268(3) 0.0332(14) Uani 1 1 d . . . . .
H33 H 0.388343 0.058634 1.060445 0.040 Uiso 1 1 calc R . . . .
C21 C 0.1182(6) 0.7849(6) 0.9648(3) 0.0354(14) Uani 1 1 d . . . . .
H21 H 0.113400 0.844501 0.984503 0.043 Uiso 1 1 calc R . . . .
C11 C 0.2047(6) 0.2393(6) 0.7539(3) 0.0342(14) Uani 1 1 d . . . . .
C41 C 0.1382(6) 0.9379(6) 0.6745(3) 0.0371(15) Uani 1 1 d . . . . .
H41 H 0.207498 0.926130 0.650091 0.045 Uiso 1 1 calc R . . . .
C1 C 0.0791(6) 0.4882(6) 0.6654(3) 0.0360(15) Uani 1 1 d . . . . .
C9 C 0.5667(6) 0.3695(6) 0.6872(4) 0.0423(16) Uani 1 1 d . . . . .
H9 H 0.641753 0.374492 0.691080 0.051 Uiso 1 1 calc R . . . .
C45 C 0.4911(6) 0.6598(6) 0.9268(3) 0.0385(15) Uani 1 1 d . . . . .
H45 H 0.537594 0.652051 0.963966 0.046 Uiso 1 1 calc R . . . .
C12 C 0.2896(7) 0.1913(6) 0.8078(3) 0.0385(15) Uani 1 1 d . . . . .
H12 H 0.357911 0.209049 0.806200 0.046 Uiso 1 1 calc R . . . .
C29 C -0.0301(6) 0.4422(7) 0.8298(3) 0.0398(16) Uani 1 1 d . . . . .
H29 H 0.039602 0.374493 0.822357 0.048 Uiso 1 1 calc R . . . .
C43 C 0.3498(6) 0.7847(6) 0.8299(3) 0.0385(15) Uani 1 1 d . . . . .
H43 H 0.300288 0.863644 0.800573 0.046 Uiso 1 1 calc R . . . .
C48 C 0.3684(6) 0.6989(5) 0.6821(3) 0.0332(14) Uani 1 1 d . . . . .
C39 C -0.0657(7) 1.0705(6) 0.6951(3) 0.0421(17) Uani 1 1 d . . . . .
H39 H -0.135842 1.148831 0.685067 0.051 Uiso 1 1 calc R . . . .
C5 C -0.0187(6) 0.6643(6) 0.6928(4) 0.0485(19) Uani 1 1 d . . . . .
H5 H -0.018646 0.716027 0.717032 0.058 Uiso 1 1 calc R . . . .
C49 C 0.3446(7) 0.6796(6) 0.6252(3) 0.0413(16) Uani 1 1 d . . . . .
H49 H 0.276111 0.664448 0.620474 0.050 Uiso 1 1 calc R . . . .
C15 C 0.0917(8) 0.1364(6) 0.8137(4) 0.0466(18) Uani 1 1 d . . . . .
H15 H 0.024491 0.117016 0.815827 0.056 Uiso 1 1 calc R . . . .
C40 C 0.0342(7) 1.0517(6) 0.6591(3) 0.0422(17) Uani 1 1 d . . . . .
H40 H 0.031998 1.116977 0.623441 0.051 Uiso 1 1 calc R . . . .
C16 C 0.1045(7) 0.2129(6) 0.7551(4) 0.0439(17) Uani 1 1 d . . . . .
H16 H 0.046657 0.245587 0.717615 0.053 Uiso 1 1 calc R . . . .
C28 C -0.1468(7) 0.4573(7) 0.8164(3) 0.0451(18) Uani 1 1 d . . . . .
H28 H -0.157271 0.400440 0.799913 0.054 Uiso 1 1 calc R . . . .
C38 C -0.0629(6) 0.9746(6) 0.7459(3) 0.0385(15) Uani 1 1 d . . . . .
H38 H -0.131576 0.986569 0.770761 0.046 Uiso 1 1 calc R . . . .
C27 C -0.2488(6) 0.5550(7) 0.8270(4) 0.0488(19) Uani 1 1 d . . . . .
H27 H -0.329984 0.567189 0.816732 0.059 Uiso 1 1 calc R . . . .
C13 C 0.2737(7) 0.1165(6) 0.8648(4) 0.0451(18) Uani 1 1 d . . . . .
H13 H 0.331293 0.083150 0.902494 0.054 Uiso 1 1 calc R . . . .
C26 C -0.2321(6) 0.6340(6) 0.8524(4) 0.049(2) Uani 1 1 d . . . . .
H26 H -0.302329 0.699513 0.861267 0.059 Uiso 1 1 calc R . . . .
C7 C 0.4359(7) 0.3184(7) 0.6367(4) 0.0480(18) Uani 1 1 d . . . . .
H7 H 0.419030 0.287291 0.604831 0.058 Uiso 1 1 calc R . . . .
C44 C 0.4169(7) 0.7730(7) 0.8851(4) 0.0492(19) Uani 1 1 d . . . . .
H44 H 0.410859 0.844057 0.893703 0.059 Uiso 1 1 calc R . . . .
C17 C 0.2067(7) 0.2810(7) 0.6145(3) 0.0455(17) Uani 1 1 d . . . . .
H17A H 0.205032 0.338062 0.572551 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.131817 0.269959 0.614786 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.280038 0.201882 0.620678 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.1750(8) 0.0903(7) 0.8670(4) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.165048 0.039282 0.906287 0.062 Uiso 1 1 calc R . . . .
C2 C -0.0214(7) 0.5210(8) 0.6233(5) 0.065(3) Uani 1 1 d . . . . .
H2 H -0.019433 0.468044 0.599419 0.077 Uiso 1 1 calc R . . . .
C50 C 0.4179(8) 0.6818(8) 0.5753(4) 0.057(2) Uani 1 1 d . . . . .
H50 H 0.399913 0.668229 0.536392 0.068 Uiso 1 1 calc R . . . .
C8 C 0.5445(7) 0.3276(8) 0.6396(4) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.602767 0.305142 0.608992 0.065 Uiso 1 1 calc R . . . .
C4 C -0.1246(8) 0.7027(8) 0.6531(6) 0.083(4) Uani 1 1 d . . . . .
H4 H -0.196155 0.777075 0.651291 0.100 Uiso 1 1 calc R . . . .
C53 C 0.4682(9) 0.7207(11) 0.6873(5) 0.081(3) Uani 1 1 d . . . . .
H53 H 0.486121 0.735632 0.725715 0.097 Uiso 1 1 calc R . . . .
C51 C 0.5154(10) 0.7033(12) 0.5812(5) 0.092(4) Uani 1 1 d . . . . .
H51 H 0.565254 0.706032 0.546104 0.110 Uiso 1 1 calc R . . . .
C3 C -0.1241(10) 0.6304(10) 0.6160(7) 0.115(5) Uani 1 1 d . . . . .
H3 H -0.193586 0.656011 0.586081 0.138 Uiso 1 1 calc R . . . .
C52 C 0.5427(12) 0.7211(17) 0.6368(6) 0.145(7) Uani 1 1 d . . . . .
H52 H 0.612941 0.733798 0.641276 0.174 Uiso 1 1 calc R . . . .


_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 2.2753(17) . ?
Cu1 P3 2.3047(16) . ?
Cu1 N1 2.104(5) . ?
Cu1 N2 2.126(5) . ?
P2 C18 1.816(6) . ?
P2 C24 1.816(6) . ?
P2 C30 1.820(6) . ?
P3 C36 1.833(6) . ?
P3 C42 1.816(6) . ?
P3 C48 1.813(7) . ?
P1 C6 1.800(6) . ?
P1 C11 1.788(7) . ?
P1 C1 1.798(7) . ?
P1 C17 1.779(7) . ?
P5 F10 1.604(5) . ?
P5 F12 1.593(4) . ?
P5 F7 1.592(4) . ?
P5 F8 1.588(5) . ?
P5 F11 1.589(4) . ?
P5 F9 1.565(5) . ?
P4 F2 1.578(5) . ?
P4 F1 1.596(5) . ?
P4 F6 1.609(6) . ?
P4 F3 1.578(5) . ?
P4 F5 1.572(6) . ?
P4 F4 1.590(5) . ?
O1 C19 1.385(7) . ?
O1 C37 1.395(7) . ?
N1 C1 1.347(8) . ?
N1 C5 1.314(8) . ?
N2 C10 1.339(7) . ?
N2 C6 1.362(8) . ?
C36 C37 1.382(9) . ?
C36 C41 1.388(8) . ?
C18 C23 1.383(8) . ?
C18 C19 1.401(8) . ?
C42 C47 1.387(8) . ?
C42 C43 1.380(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(8) . ?
C24 C25 1.390(8) . ?
C24 C29 1.383(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.391(8) . ?
C31 C32 1.378(8) . ?
C19 C20 1.383(8) . ?
C30 C35 1.380(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.389(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(8) . ?
C37 C38 1.370(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.388(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.367(9) . ?
C6 C7 1.368(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(9) . ?
C46 H46 0.9500 . ?
C46 C45 1.365(9) . ?
C33 H33 0.9500 . ?
C21 H21 0.9500 . ?
C11 C12 1.377(9) . ?
C11 C16 1.400(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.391(9) . ?
C1 C2 1.373(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.364(11) . ?
C45 H45 0.9500 . ?
C45 C44 1.366(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.371(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(9) . ?
C48 C49 1.375(9) . ?
C48 C53 1.374(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(10) . ?
C39 C38 1.380(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.368(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(10) . ?
C15 C14 1.359(11) . ?
C40 H40 0.9500 . ?
C16 H16 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.378(11) . ?
C38 H38 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.364(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(11) . ?
C26 H26 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.381(10) . ?
C44 H44 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.365(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.348(12) . ?
C8 H8 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.377(12) . ?
C53 H53 0.9500 . ?
C53 C52 1.384(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.354(14) . ?
C3 H3 0.9500 . ?
C52 H52 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 P3 109.50(6) . . ?
N1 Cu1 P2 103.97(15) . . ?
N1 Cu1 P3 112.28(14) . . ?
N1 Cu1 N2 95.68(19) . . ?
N2 Cu1 P2 132.01(14) . . ?
N2 Cu1 P3 102.36(13) . . ?
C18 P2 Cu1 114.53(19) . . ?
C18 P2 C30 102.1(3) . . ?
C24 P2 Cu1 110.5(2) . . ?
C24 P2 C18 104.2(3) . . ?
C24 P2 C30 104.0(3) . . ?
C30 P2 Cu1 119.9(2) . . ?
C36 P3 Cu1 116.97(18) . . ?
C42 P3 Cu1 113.12(19) . . ?
C42 P3 C36 103.0(3) . . ?
C48 P3 Cu1 115.7(2) . . ?
C48 P3 C36 102.4(3) . . ?
C48 P3 C42 104.0(3) . . ?
C11 P1 C6 111.4(3) . . ?
C11 P1 C1 108.9(3) . . ?
C1 P1 C6 110.7(3) . . ?
C17 P1 C6 109.3(3) . . ?
C17 P1 C11 107.9(3) . . ?
C17 P1 C1 108.6(3) . . ?
F12 P5 F10 90.5(2) . . ?
F7 P5 F10 88.6(2) . . ?
F7 P5 F12 89.1(3) . . ?
F8 P5 F10 178.1(3) . . ?
F8 P5 F12 90.3(2) . . ?
F8 P5 F7 89.7(3) . . ?
F8 P5 F11 90.1(3) . . ?
F11 P5 F10 89.1(2) . . ?
F11 P5 F12 179.3(3) . . ?
F11 P5 F7 90.3(3) . . ?
F9 P5 F10 89.8(3) . . ?
F9 P5 F12 89.6(3) . . ?
F9 P5 F7 177.9(3) . . ?
F9 P5 F8 92.0(3) . . ?
F9 P5 F11 91.0(3) . . ?
F2 P4 F1 90.3(3) . . ?
F2 P4 F6 89.4(3) . . ?
F2 P4 F4 179.2(3) . . ?
F1 P4 F6 89.1(3) . . ?
F3 P4 F2 91.5(3) . . ?
F3 P4 F1 176.8(4) . . ?
F3 P4 F6 88.3(3) . . ?
F3 P4 F4 89.3(3) . . ?
F5 P4 F2 92.0(3) . . ?
F5 P4 F1 90.3(3) . . ?
F5 P4 F6 178.5(4) . . ?
F5 P4 F3 92.2(4) . . ?
F5 P4 F4 88.3(4) . . ?
F4 P4 F1 88.9(3) . . ?
F4 P4 F6 90.3(4) . . ?
C19 O1 C37 119.7(4) . . ?
C1 N1 Cu1 128.3(4) . . ?
C5 N1 Cu1 114.9(4) . . ?
C5 N1 C1 116.6(5) . . ?
C10 N2 Cu1 116.1(4) . . ?
C10 N2 C6 115.0(5) . . ?
C6 N2 Cu1 124.4(4) . . ?
C37 C36 P3 118.5(4) . . ?
C37 C36 C41 118.4(5) . . ?
C41 C36 P3 123.0(5) . . ?
C23 C18 P2 124.5(4) . . ?
C23 C18 C19 117.2(5) . . ?
C19 C18 P2 118.3(5) . . ?
C47 C42 P3 117.2(4) . . ?
C43 C42 P3 124.2(5) . . ?
C43 C42 C47 118.6(5) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 C18 122.0(5) . . ?
C22 C23 H23 119.0 . . ?
C25 C24 P2 123.8(5) . . ?
C29 C24 P2 117.9(5) . . ?
C29 C24 C25 118.3(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.1(5) . . ?
O1 C19 C18 115.8(5) . . ?
C20 C19 O1 122.4(5) . . ?
C20 C19 C18 121.7(6) . . ?
C31 C30 P2 122.3(4) . . ?
C35 C30 P2 118.7(4) . . ?
C35 C30 C31 119.0(5) . . ?
C42 C47 H47 119.9 . . ?
C42 C47 C46 120.2(5) . . ?
C46 C47 H47 119.9 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.5(6) . . ?
C21 C22 H22 120.2 . . ?
C30 C35 H35 119.6 . . ?
C30 C35 C34 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C37 O1 118.4(5) . . ?
C38 C37 O1 119.8(6) . . ?
C38 C37 C36 121.6(6) . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.5(6) . . ?
C33 C34 H34 120.3 . . ?
N2 C10 H10 117.7 . . ?
N2 C10 C9 124.6(6) . . ?
C9 C10 H10 117.7 . . ?
N2 C6 P1 116.5(5) . . ?
N2 C6 C7 123.9(6) . . ?
C7 C6 P1 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 H25 120.2 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(6) . . ?
C33 C32 H32 119.6 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(5) . . ?
C21 C20 H20 120.4 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.7(6) . . ?
C45 C46 H46 119.6 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.9(6) . . ?
C32 C33 H33 120.1 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C12 C11 P1 122.9(5) . . ?
C12 C11 C16 121.3(6) . . ?
C16 C11 P1 115.8(5) . . ?
C36 C41 H41 120.0 . . ?
C36 C41 C40 120.1(6) . . ?
C40 C41 H41 120.0 . . ?
N1 C1 P1 117.0(5) . . ?
N1 C1 C2 122.8(6) . . ?
C2 C1 P1 120.3(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 H9 120.5 . . ?
C46 C45 H45 120.2 . . ?
C46 C45 C44 119.6(6) . . ?
C44 C45 H45 120.2 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(6) . . ?
C13 C12 H12 120.6 . . ?
C24 C29 H29 119.2 . . ?
C28 C29 C24 121.6(7) . . ?
C28 C29 H29 119.2 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(6) . . ?
C44 C43 H43 119.8 . . ?
C49 C48 P3 118.5(5) . . ?
C53 C48 P3 123.5(6) . . ?
C53 C48 C49 117.9(7) . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 119.5(6) . . ?
C38 C39 H39 120.3 . . ?
N1 C5 H5 117.8 . . ?
N1 C5 C4 124.3(7) . . ?
C4 C5 H5 117.8 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(7) . . ?
C50 C49 H49 119.4 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(6) . . ?
C39 C40 H40 119.8 . . ?
C11 C16 C15 118.1(7) . . ?
C11 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.9(7) . . ?
C27 C28 H28 120.1 . . ?
C37 C38 C39 120.0(7) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.8 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(7) . . ?
C27 C26 H26 119.4 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(7) . . ?
C8 C7 H7 120.7 . . ?
C45 C44 C43 120.4(6) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C14 C13 120.8(7) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 H2 120.3 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(8) . . ?
C51 C50 H50 119.9 . . ?
C9 C8 C7 118.8(7) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.3(8) . . ?
C3 C4 H4 120.8 . . ?
C48 C53 H53 119.8 . . ?
C48 C53 C52 120.5(8) . . ?
C52 C53 H53 119.8 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.3(9) . . ?
C52 C51 H51 119.9 . . ?
C2 C3 C4 118.4(8) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0(9) . . ?
C51 C52 H52 120.0 . . ?

_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_mahoro15_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2085124'
loop_
_audit_author_name
_audit_author_address
'Jean-Francois Lohier'
;LCMT ENSICAEN
France
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
;
Copper(I) [2-(2-diphenylphosphanylphenoxy)phenyl]
-diphenylphosphane, 2,2'-(phenylphosphanediyl)dipyridine]  
hexafluorophosphate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H43 Cl2 Cu F6 N2 O P4'
_chemical_formula_sum            'C53 H43 Cl2 Cu F6 N2 O P4'
_chemical_formula_weight         1096.21

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

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

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

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

_cell_length_a                   12.5814(4)
_cell_length_b                   13.2569(4)
_cell_length_c                   16.1401(6)
_cell_angle_alpha                66.5810(10)
_cell_angle_beta                 82.4060(10)
_cell_angle_gamma                87.9210(10)
_cell_volume                     2448.20(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      38.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   0.5482
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.751
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Sadabs 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120005
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.457
_diffrn_reflns_theta_max         38.632
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             27457
_reflns_number_gt                16384
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²+3.1649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27457
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2391
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78988(2) 0.35644(2) 0.24618(2) 0.01758(6) Uani 1 1 d . . . . .
P2 P 0.66824(4) 0.27647(4) 0.19733(4) 0.01604(10) Uani 1 1 d . . . . .
P3 P 0.87985(4) 0.22073(5) 0.34689(4) 0.01721(10) Uani 1 1 d . . . . .
P1 P 0.70459(5) 0.58867(5) 0.13062(5) 0.02185(11) Uani 1 1 d . . . . .
P4 P 0.66080(7) 0.22431(9) 0.69223(6) 0.03995(19) Uani 1 1 d . . . . .
Cl1 Cl 1.06206(12) 0.32024(16) 0.74769(9) 0.0828(4) Uani 1 1 d . . . . .
Cl2 Cl 0.96327(14) 0.13548(14) 0.90044(14) 0.0970(6) Uani 1 1 d . . . . .
O1 O 0.87022(12) 0.16615(12) 0.18244(11) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.89005(16) 0.47600(15) 0.14718(13) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.73550(16) 0.46744(15) 0.30513(14) 0.0207(3) Uani 1 1 d . . . . .
F5 F 0.5866(2) 0.2592(2) 0.61274(17) 0.0548(6) Uani 1 1 d . . . . .
F3 F 0.5600(2) 0.2085(2) 0.76518(19) 0.0671(8) Uani 1 1 d . . . . .
C18 C 0.78731(17) 0.08822(16) 0.22445(14) 0.0173(3) Uani 1 1 d . . . . .
F6 F 0.7351(2) 0.1852(3) 0.77302(19) 0.0669(8) Uani 1 1 d . . . . .
C17 C 0.68476(17) 0.12732(17) 0.23722(14) 0.0175(3) Uani 1 1 d . . . . .
C19 C 0.80665(19) -0.02333(18) 0.24798(16) 0.0213(4) Uani 1 1 d . . . . .
H19 H 0.877031 -0.047939 0.237492 0.026 Uiso 1 1 calc R U . . .
C23 C 0.66507(17) 0.31203(17) 0.07534(14) 0.0179(3) Uani 1 1 d . . . . .
F2 F 0.6470(3) 0.0984(2) 0.7065(2) 0.0677(8) Uani 1 1 d . . . . .
C29 C 0.52718(17) 0.29301(17) 0.23447(16) 0.0199(4) Uani 1 1 d . . . . .
C35 C 0.98275(17) 0.15289(17) 0.29644(15) 0.0180(3) Uani 1 1 d . . . . .
C48 C 0.81489(19) -0.00205(18) 0.44751(16) 0.0217(4) Uani 1 1 d . . . . .
H48 H 0.881413 -0.021303 0.422751 0.026 Uiso 1 1 calc R U . . .
C40 C 1.07975(18) 0.1184(2) 0.33182(17) 0.0225(4) Uani 1 1 d . . . . .
H40 H 1.092868 0.128982 0.384482 0.027 Uiso 1 1 calc R U . . .
F4 F 0.6695(3) 0.3485(3) 0.6790(2) 0.0929(12) Uani 1 1 d . . . . .
C1 C 0.69480(19) 0.56403(18) 0.25192(17) 0.0219(4) Uani 1 1 d . . . . .
C36 C 0.96725(17) 0.13668(16) 0.21857(15) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.85058(18) 0.57672(17) 0.10316(16) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.9156(2) 0.66207(19) 0.03770(17) 0.0256(4) Uani 1 1 d . . . . .
H7 H 0.885940 0.731352 0.005163 0.031 Uiso 1 1 calc R U . . .
C41 C 0.95402(19) 0.2612(2) 0.41931(17) 0.0240(4) Uani 1 1 d . . . . .
C28 C 0.6971(2) 0.23953(19) 0.03326(17) 0.0241(4) Uani 1 1 d . . . . .
H28 H 0.723730 0.169484 0.068009 0.029 Uiso 1 1 calc R U . . .
C47 C 0.79138(17) 0.10803(18) 0.42641(14) 0.0185(3) Uani 1 1 d . . . . .
C22 C 0.60053(19) 0.05007(18) 0.27672(16) 0.0221(4) Uani 1 1 d . . . . .
H22 H 0.529808 0.074248 0.286644 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6265(2) 0.41442(18) 0.02207(16) 0.0226(4) Uani 1 1 d . . . . .
H24 H 0.604724 0.465153 0.048934 0.027 Uiso 1 1 calc R U . . .
F1 F 0.7615(2) 0.2404(4) 0.6191(2) 0.1099(15) Uani 1 1 d . . . . .
C34 C 0.5016(2) 0.3418(2) 0.29610(19) 0.0274(5) Uani 1 1 d . . . . .
H34 H 0.557177 0.362597 0.320991 0.033 Uiso 1 1 calc R U . . .
C30 C 0.44355(19) 0.2625(2) 0.19921(19) 0.0261(5) Uani 1 1 d . . . . .
H30 H 0.459826 0.229069 0.156894 0.031 Uiso 1 1 calc R U . . .
C10 C 0.99577(19) 0.4607(2) 0.13018(17) 0.0230(4) Uani 1 1 d . . . . .
H10 H 1.023761 0.390162 0.161715 0.028 Uiso 1 1 calc R U . . .
C50 C 0.6447(2) -0.0568(2) 0.54238(18) 0.0280(5) Uani 1 1 d . . . . .
H50 H 0.594708 -0.112868 0.581525 0.034 Uiso 1 1 calc R U . . .
C52 C 0.69360(19) 0.1349(2) 0.46398(17) 0.0243(4) Uani 1 1 d . . . . .
H52 H 0.676326 0.209878 0.449369 0.029 Uiso 1 1 calc R U . . .
C27 C 0.6903(2) 0.2689(2) -0.05879(18) 0.0279(5) Uani 1 1 d . . . . .
H27 H 0.712210 0.218724 -0.086201 0.033 Uiso 1 1 calc R U . . .
C8 C 1.0244(2) 0.6441(2) 0.02090(18) 0.0280(5) Uani 1 1 d . . . . .
H8 H 1.069915 0.701153 -0.023281 0.034 Uiso 1 1 calc R U . . .
C39 C 1.15732(19) 0.0690(2) 0.29118(19) 0.0260(4) Uani 1 1 d . . . . .
H39 H 1.221249 0.043229 0.317756 0.031 Uiso 1 1 calc R U . . .
C42 C 0.9586(2) 0.1960(2) 0.51056(19) 0.0308(5) Uani 1 1 d . . . . .
H42 H 0.921866 0.126873 0.538493 0.037 Uiso 1 1 calc R U . . .
C9 C 1.0658(2) 0.5429(2) 0.06888(18) 0.0270(5) Uani 1 1 d . . . . .
H9 H 1.140325 0.529713 0.060175 0.032 Uiso 1 1 calc R U . . .
C37 C 1.04615(19) 0.09221(19) 0.17502(17) 0.0226(4) Uani 1 1 d . . . . .
H37 H 1.035099 0.085653 0.120255 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6825(2) 0.73613(18) 0.07443(18) 0.0238(4) Uani 1 1 d . . . . .
C20 C 0.7214(2) -0.09792(18) 0.28700(18) 0.0254(4) Uani 1 1 d . . . . .
H20 H 0.733731 -0.174207 0.303662 0.031 Uiso 1 1 calc R U . . .
C51 C 0.6214(2) 0.0528(2) 0.52255(18) 0.0285(5) Uani 1 1 d . . . . .
H51 H 0.555918 0.071759 0.549074 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7273(2) 0.4421(2) 0.39539(18) 0.0261(4) Uani 1 1 d . . . . .
H5 H 0.759560 0.376683 0.432586 0.031 Uiso 1 1 calc R U . . .
C2 C 0.6388(2) 0.6321(2) 0.2891(2) 0.0306(5) Uani 1 1 d . . . . .
H2 H 0.608819 0.698337 0.250723 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6196(2) 0.4431(2) -0.06988(17) 0.0267(5) Uani 1 1 d . . . . .
H25 H 0.592558 0.512799 -0.104898 0.032 Uiso 1 1 calc R U . . .
C38 C 1.1415(2) 0.0573(2) 0.21198(19) 0.0262(5) Uani 1 1 d . . . . .
H38 H 1.195383 0.025639 0.183165 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6191(2) -0.0624(2) 0.30180(18) 0.0266(5) Uani 1 1 d . . . . .
H21 H 0.561368 -0.114028 0.328954 0.032 Uiso 1 1 calc R U . . .
C49 C 0.7414(2) -0.0845(2) 0.50487(17) 0.0265(5) Uani 1 1 d . . . . .
H49 H 0.757455 -0.159463 0.518242 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7352(2) 0.8176(2) 0.0893(2) 0.0312(5) Uani 1 1 d . . . . .
H12 H 0.785869 0.797541 0.131624 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6742(2) 0.5068(2) 0.4364(2) 0.0326(6) Uani 1 1 d . . . . .
H4 H 0.669810 0.486312 0.500226 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6517(2) 0.3709(2) -0.11086(17) 0.0283(5) Uani 1 1 d . . . . .
H26 H 0.647416 0.391023 -0.173737 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6274(3) 0.6027(2) 0.3815(2) 0.0376(7) Uani 1 1 d . . . . .
H3 H 0.587916 0.647516 0.407804 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6085(2) 0.7675(2) 0.0119(2) 0.0290(5) Uani 1 1 d . . . . .
H16 H 0.572089 0.712906 0.001503 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6403(3) 0.9581(2) -0.0207(2) 0.0342(6) Uani 1 1 d . . . . .
H14 H 0.626598 1.033647 -0.053446 0.041 Uiso 1 1 calc R U . . .
C32 C 0.3130(2) 0.3296(3) 0.2866(2) 0.0396(7) Uani 1 1 d . . . . .
H32 H 0.240356 0.341988 0.304500 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3376(2) 0.2805(2) 0.2251(2) 0.0338(6) Uani 1 1 d . . . . .
H31 H 0.281838 0.259177 0.200785 0.041 Uiso 1 1 calc R U . . .
C46 C 1.0064(3) 0.3636(3) 0.3795(2) 0.0391(7) Uani 1 1 d . . . . .
H46 H 1.001791 0.409013 0.317461 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7133(3) 0.9276(2) 0.0423(2) 0.0350(6) Uani 1 1 d . . . . .
H13 H 0.748425 0.982479 0.053273 0.042 Uiso 1 1 calc R U . . .
C43 C 1.0175(3) 0.2327(3) 0.5609(2) 0.0430(8) Uani 1 1 d . . . . .
H43 H 1.020322 0.188414 0.623508 0.052 Uiso 1 1 calc R U . . .
C33 C 0.3949(2) 0.3605(3) 0.3219(2) 0.0372(6) Uani 1 1 d . . . . .
H33 H 0.378232 0.394634 0.363699 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5876(3) 0.8781(2) -0.0354(2) 0.0355(6) Uani 1 1 d . . . . .
H15 H 0.537103 0.898699 -0.077857 0.043 Uiso 1 1 calc R U . . .
C44 C 1.0718(3) 0.3328(4) 0.5208(3) 0.0510(10) Uani 1 1 d . . . . .
H44 H 1.113490 0.355976 0.555264 0.061 Uiso 1 1 calc R U . . .
C45 C 1.0654(3) 0.3996(4) 0.4299(3) 0.0532(10) Uani 1 1 d . . . . .
H45 H 1.101065 0.469219 0.402470 0.064 Uiso 1 1 calc R U . . .
C53 C 0.9548(7) 0.2531(6) 0.8016(5) 0.107(3) Uani 1 1 d . . . . .
H53A H 0.920932 0.231375 0.759095 0.128 Uiso 1 1 calc R U . . .
H53B H 0.905331 0.304060 0.817990 0.128 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0624(19) . ?
Cu1 N1 2.0991(19) . ?
Cu1 P3 2.2747(6) . ?
Cu1 P2 2.2780(6) . ?
P2 C29 1.831(2) . ?
P2 C17 1.833(2) . ?
P2 C23 1.839(2) . ?
P3 C47 1.827(2) . ?
P3 C41 1.830(3) . ?
P3 C35 1.835(2) . ?
P1 C11 1.827(2) . ?
P1 C1 1.840(3) . ?
P1 C6 1.848(2) . ?
P4 F3 1.571(3) . ?
P4 F1 1.571(3) . ?
P4 F4 1.579(3) . ?
P4 F5 1.595(2) . ?
P4 F2 1.605(3) . ?
P4 F6 1.610(3) . ?
Cl1 C53 1.591(8) . ?
Cl2 C53 1.744(7) . ?
O1 C18 1.396(3) . ?
O1 C36 1.398(3) . ?
N2 C10 1.347(3) . ?
N2 C6 1.351(3) . ?
N1 C5 1.349(3) . ?
N1 C1 1.354(3) . ?
C18 C17 1.393(3) . ?
C18 C19 1.394(3) . ?
C17 C22 1.400(3) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C23 C24 1.397(3) . ?
C23 C28 1.402(3) . ?
C29 C34 1.387(4) . ?
C29 C30 1.402(3) . ?
C35 C36 1.395(3) . ?
C35 C40 1.400(3) . ?
C48 C47 1.390(3) . ?
C48 C49 1.396(3) . ?
C48 H48 0.9500 . ?
C40 C39 1.392(3) . ?
C40 H40 0.9500 . ?
C1 C2 1.394(3) . ?
C36 C37 1.389(3) . ?
C6 C7 1.398(3) . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C41 C42 1.388(4) . ?
C41 C46 1.396(4) . ?
C28 C27 1.392(4) . ?
C28 H28 0.9500 . ?
C47 C52 1.397(3) . ?
C22 C21 1.400(3) . ?
C22 H22 0.9500 . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C34 C33 1.396(4) . ?
C34 H34 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C10 C9 1.387(3) . ?
C10 H10 0.9500 . ?
C50 C51 1.387(4) . ?
C50 C49 1.389(4) . ?
C50 H50 0.9500 . ?
C52 C51 1.389(4) . ?
C52 H52 0.9500 . ?
C27 C26 1.389(4) . ?
C27 H27 0.9500 . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C39 C38 1.388(4) . ?
C39 H39 0.9500 . ?
C42 C43 1.396(4) . ?
C42 H42 0.9500 . ?
C9 H9 0.9500 . ?
C37 C38 1.393(4) . ?
C37 H37 0.9500 . ?
C11 C16 1.395(4) . ?
C11 C12 1.401(4) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C51 H51 0.9500 . ?
C5 C4 1.383(4) . ?
C5 H5 0.9500 . ?
C2 C3 1.372(5) . ?
C2 H2 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C38 H38 0.9500 . ?
C21 H21 0.9500 . ?
C49 H49 0.9500 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C4 C3 1.392(5) . ?
C4 H4 0.9500 . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C16 C15 1.392(4) . ?
C16 H16 0.9500 . ?
C14 C15 1.383(5) . ?
C14 C13 1.391(5) . ?
C14 H14 0.9500 . ?
C32 C31 1.386(5) . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C46 C45 1.391(4) . ?
C46 H46 0.9500 . ?
C13 H13 0.9500 . ?
C43 C44 1.384(6) . ?
C43 H43 0.9500 . ?
C33 H33 0.9500 . ?
C15 H15 0.9500 . ?
C44 C45 1.391(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 90.72(8) . . ?
N2 Cu1 P3 113.11(6) . . ?
N1 Cu1 P3 108.37(6) . . ?
N2 Cu1 P2 116.79(6) . . ?
N1 Cu1 P2 118.78(6) . . ?
P3 Cu1 P2 108.19(2) . . ?
C29 P2 C17 104.44(10) . . ?
C29 P2 C23 100.92(10) . . ?
C17 P2 C23 100.10(10) . . ?
C29 P2 Cu1 115.71(8) . . ?
C17 P2 Cu1 112.06(7) . . ?
C23 P2 Cu1 121.25(7) . . ?
C47 P3 C41 104.67(11) . . ?
C47 P3 C35 104.02(10) . . ?
C41 P3 C35 102.44(11) . . ?
C47 P3 Cu1 112.58(7) . . ?
C41 P3 Cu1 116.21(9) . . ?
C35 P3 Cu1 115.49(7) . . ?
C11 P1 C1 103.83(11) . . ?
C11 P1 C6 103.30(11) . . ?
C1 P1 C6 100.96(11) . . ?
F3 P4 F1 179.8(3) . . ?
F3 P4 F4 89.33(19) . . ?
F1 P4 F4 90.6(2) . . ?
F3 P4 F5 91.03(16) . . ?
F1 P4 F5 88.85(18) . . ?
F4 P4 F5 89.85(17) . . ?
F3 P4 F2 88.78(17) . . ?
F1 P4 F2 91.3(2) . . ?
F4 P4 F2 177.8(2) . . ?
F5 P4 F2 89.01(13) . . ?
F3 P4 F6 88.87(15) . . ?
F1 P4 F6 91.25(18) . . ?
F4 P4 F6 91.95(18) . . ?
F5 P4 F6 178.20(16) . . ?
F2 P4 F6 89.19(15) . . ?
C18 O1 C36 114.87(16) . . ?
C10 N2 C6 118.34(19) . . ?
C10 N2 Cu1 122.43(16) . . ?
C6 N2 Cu1 118.96(15) . . ?
C5 N1 C1 118.0(2) . . ?
C5 N1 Cu1 123.09(16) . . ?
C1 N1 Cu1 118.43(16) . . ?
C17 C18 C19 122.0(2) . . ?
C17 C18 O1 117.21(17) . . ?
C19 C18 O1 120.69(19) . . ?
C18 C17 C22 117.66(19) . . ?
C18 C17 P2 117.95(15) . . ?
C22 C17 P2 124.34(17) . . ?
C20 C19 C18 118.9(2) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C24 C23 C28 118.0(2) . . ?
C24 C23 P2 119.09(17) . . ?
C28 C23 P2 122.89(17) . . ?
C34 C29 C30 118.5(2) . . ?
C34 C29 P2 119.42(19) . . ?
C30 C29 P2 121.97(19) . . ?
C36 C35 C40 117.5(2) . . ?
C36 C35 P3 120.14(16) . . ?
C40 C35 P3 122.35(18) . . ?
C47 C48 C49 120.4(2) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C39 C40 C35 121.2(2) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
N1 C1 C2 121.6(2) . . ?
N1 C1 P1 114.84(17) . . ?
C2 C1 P1 123.2(2) . . ?
C37 C36 C35 121.8(2) . . ?
C37 C36 O1 118.5(2) . . ?
C35 C36 O1 119.69(19) . . ?
N2 C6 C7 121.5(2) . . ?
N2 C6 P1 114.89(16) . . ?
C7 C6 P1 123.50(18) . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C42 C41 C46 119.7(3) . . ?
C42 C41 P3 123.1(2) . . ?
C46 C41 P3 117.2(2) . . ?
C27 C28 C23 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C48 C47 C52 119.1(2) . . ?
C48 C47 P3 123.03(17) . . ?
C52 C47 P3 117.84(17) . . ?
C17 C22 C21 120.9(2) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C29 C34 C33 120.5(3) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
N2 C10 C9 123.2(2) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C51 C52 C47 120.5(2) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C42 C43 119.4(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C8 C9 C10 118.3(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C36 C37 C38 119.7(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C16 C11 C12 119.0(2) . . ?
C16 C11 P1 116.34(18) . . ?
C12 C11 P1 124.6(2) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C50 C51 C52 120.1(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C50 C49 C48 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C25 C26 C27 119.1(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.5(4) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
Cl1 C53 Cl2 118.6(5) . . ?
Cl1 C53 H53A 107.7 . . ?
Cl2 C53 H53A 107.7 . . ?
Cl1 C53 H53B 107.7 . . ?
Cl2 C53 H53B 107.7 . . ?
H53A C53 H53B 107.1 . . ?

_refine_diff_density_max         2.808
_refine_diff_density_min         -2.800
_refine_diff_density_rms         0.135



####################################################################### 
# 
# 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_gaillard18_0m
_database_code_depnum_ccdc_archive 'CCDC 2085128'
loop_
_audit_author_name
_audit_author_address
'Jean-Francois Lohier'
;LCMT ENSICAEN
France
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
Copper(I) [2-(2-diphenylphosphanylphenoxy)phenyl]
-diphenylphosphane, 2,2'-dipyridylamine] hexafluorophosphate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H37 Cu F6 N3 O P3'
_chemical_formula_sum            'C46 H37 Cu F6 N3 O P3'
_chemical_formula_weight         918.23

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

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

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

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

_cell_length_a                   12.5672(3)
_cell_length_b                   13.8653(3)
_cell_length_c                   15.6258(3)
_cell_angle_alpha                84.4350(10)
_cell_angle_beta                 86.1690(10)
_cell_angle_gamma                68.5570(10)
_cell_volume                     2520.91(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      32.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   0.6400
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Sadabs 2015/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38990
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10999
_reflns_number_gt                9210
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²+1.2166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10999
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31493(2) 0.83275(2) 0.31585(2) 0.02354(10) Uani 1 1 d . . . . .
P1 P 0.21542(5) 0.73512(5) 0.27836(4) 0.02266(14) Uani 1 1 d . . . . .
P2 P 0.38639(5) 0.89899(5) 0.19699(4) 0.02417(14) Uani 1 1 d . . . . .
N3 N 0.23251(17) 0.92838(16) 0.41078(13) 0.0250(4) Uani 1 1 d . . . . .
N1 N 0.43957(17) 0.73727(17) 0.40020(14) 0.0300(5) Uani 1 1 d . . . . .
N2 N 0.3340(2) 0.8113(2) 0.52319(16) 0.0365(6) Uani 1 1 d . . . . .
C27 C 0.0855(3) 0.6486(2) 0.50729(19) 0.0411(7) Uani 1 1 d . . . . .
H27 H 0.1073 0.6364 0.5656 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2533(2) 0.90471(19) 0.49425(16) 0.0273(5) Uani 1 1 d . . . . .
C10 C 0.1485(2) 1.0202(2) 0.38869(17) 0.0311(5) Uani 1 1 d . . . . .
H10 H 0.1336 1.0384 0.3293 0.037 Uiso 1 1 calc R U . . .
C9 C 0.0837(2) 1.0884(2) 0.44623(19) 0.0370(6) Uani 1 1 d . . . . .
H9 H 0.0247 1.1511 0.4273 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1061(3) 1.0638(2) 0.53278(19) 0.0382(6) Uani 1 1 d . . . . .
H8 H 0.0628 1.1096 0.5744 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1924(2) 0.9717(2) 0.55768(17) 0.0362(6) Uani 1 1 d . . . . .
H7 H 0.2105 0.9537 0.6166 0.043 Uiso 1 1 calc R U . . .
C1 C 0.4217(2) 0.7343(2) 0.48490(17) 0.0339(6) Uani 1 1 d . . . . .
C2 C 0.4906(3) 0.6526(3) 0.5407(2) 0.0584(10) Uani 1 1 d . . . . .
H2 H 0.4751 0.6512 0.6010 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5307(2) 0.6605(2) 0.36812(19) 0.0408(7) Uani 1 1 d . . . . .
H5 H 0.5455 0.6629 0.3077 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6029(3) 0.5793(3) 0.4184(2) 0.0665(12) Uani 1 1 d . . . . .
H4 H 0.6668 0.5274 0.3936 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5803(4) 0.5753(3) 0.5055(3) 0.0763(14) Uani 1 1 d . . . . .
H3 H 0.6272 0.5186 0.5416 0.092 Uiso 1 1 calc R U . . .
O1 O 0.44064(14) 0.67960(14) 0.17752(11) 0.0298(4) Uani 1 1 d . . . . .
C23 C 0.1200(2) 0.70051(18) 0.35857(16) 0.0269(5) Uani 1 1 d . . . . .
C18 C 0.37496(19) 0.8433(2) 0.09824(15) 0.0269(5) Uani 1 1 d . . . . .
C17 C 0.39939(19) 0.7365(2) 0.10050(16) 0.0290(5) Uani 1 1 d . . . . .
C11 C 0.3074(2) 0.60605(19) 0.24540(16) 0.0276(5) Uani 1 1 d . . . . .
C19 C 0.3377(2) 0.9027(2) 0.02093(16) 0.0336(6) Uani 1 1 d . . . . .
H19 H 0.3223 0.9753 0.0171 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3230(2) 0.8564(3) -0.05071(17) 0.0395(7) Uani 1 1 d . . . . .
H20 H 0.2973 0.8974 -0.1029 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3462(2) 0.7499(3) -0.04521(17) 0.0391(7) Uani 1 1 d . . . . .
H21 H 0.3345 0.7185 -0.0934 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4885(3) 0.4955(2) 0.1837(2) 0.0439(7) Uani 1 1 d . . . . .
H13 H 0.5595 0.4886 0.1548 0.053 Uiso 1 1 calc R U . . .
C28 C 0.1503(2) 0.68228(19) 0.44456(17) 0.0320(5) Uani 1 1 d . . . . .
H28 H 0.2165 0.6931 0.4604 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3863(2) 0.6891(2) 0.03017(18) 0.0362(6) Uani 1 1 d . . . . .
H22 H 0.4044 0.6161 0.0334 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3577(3) 0.4191(2) 0.2495(2) 0.0450(7) Uani 1 1 d . . . . .
H15 H 0.3381 0.3595 0.2645 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4110(2) 0.5933(2) 0.20105(16) 0.0318(5) Uani 1 1 d . . . . .
C14 C 0.4622(3) 0.4088(2) 0.2085(2) 0.0495(8) Uani 1 1 d . . . . .
H14 H 0.5157 0.3418 0.1976 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0218(2) 0.6848(2) 0.33694(19) 0.0362(6) Uani 1 1 d . . . . .
H24 H -0.0006 0.6970 0.2788 0.043 Uiso 1 1 calc R U . . .
C25 C -0.0431(3) 0.6515(3) 0.3994(2) 0.0472(7) Uani 1 1 d . . . . .
H25 H -0.1098 0.6413 0.3840 0.057 Uiso 1 1 calc R U . . .
C26 C -0.0108(3) 0.6329(2) 0.4846(2) 0.0472(8) Uani 1 1 d . . . . .
H26 H -0.0552 0.6094 0.5272 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2814(2) 0.5174(2) 0.26852(18) 0.0362(6) Uani 1 1 d . . . . .
H16 H 0.2106 0.5239 0.2977 0.043 Uiso 1 1 calc R U . . .
C29 C 0.12173(18) 0.79333(19) 0.18827(16) 0.0250(5) Uani 1 1 d . . . . .
C34 C 0.0515(2) 0.8981(2) 0.19065(18) 0.0300(5) Uani 1 1 d . . . . .
H34 H 0.0538 0.9350 0.2382 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1178(2) 0.7406(2) 0.11809(17) 0.0319(5) Uani 1 1 d . . . . .
H30 H 0.1647 0.6693 0.1158 0.038 Uiso 1 1 calc R U . . .
C31 C 0.0452(2) 0.7919(3) 0.05099(18) 0.0405(7) Uani 1 1 d . . . . .
H31 H 0.0433 0.7558 0.0027 0.049 Uiso 1 1 calc R U . . .
C33 C -0.0216(2) 0.9487(2) 0.1243(2) 0.0386(7) Uani 1 1 d . . . . .
H33 H -0.0696 1.0196 0.1267 0.046 Uiso 1 1 calc R U . . .
C32 C -0.0241(2) 0.8954(3) 0.05486(19) 0.0417(7) Uani 1 1 d . . . . .
H32 H -0.0738 0.9300 0.0092 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3278(2) 1.0384(2) 0.16379(15) 0.0263(5) Uani 1 1 d . . . . .
C41 C 0.5395(2) 0.8732(2) 0.19985(17) 0.0306(5) Uani 1 1 d . . . . .
C39 C 0.1602(2) 1.1917(2) 0.13335(18) 0.0384(6) Uani 1 1 d . . . . .
H39 H 0.0793 1.2245 0.1324 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3961(2) 1.0966(2) 0.13816(17) 0.0330(6) Uani 1 1 d . . . . .
H36 H 0.4770 1.0645 0.1396 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2088(2) 1.0875(2) 0.16037(17) 0.0327(6) Uani 1 1 d . . . . .
H40 H 0.1610 1.0487 0.1768 0.039 Uiso 1 1 calc R U . . .
C42 C 0.5848(2) 0.8756(2) 0.27821(19) 0.0399(7) Uani 1 1 d . . . . .
H42 H 0.5375 0.8847 0.3291 0.048 Uiso 1 1 calc R U . . .
C46 C 0.6103(2) 0.8567(2) 0.12611(19) 0.0383(6) Uani 1 1 d . . . . .
H46 H 0.5812 0.8528 0.0725 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3466(3) 1.2014(2) 0.1105(2) 0.0422(7) Uani 1 1 d . . . . .
H37 H 0.3937 1.2405 0.0936 0.051 Uiso 1 1 calc R U . . .
C44 C 0.7676(3) 0.8501(3) 0.2076(3) 0.0551(9) Uani 1 1 d . . . . .
H44 H 0.8455 0.8429 0.2101 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2291(3) 1.2486(2) 0.1076(2) 0.0431(7) Uani 1 1 d . . . . .
H38 H 0.1955 1.3199 0.0879 0.052 Uiso 1 1 calc R U . . .
C45 C 0.7250(2) 0.8461(3) 0.1317(2) 0.0499(8) Uani 1 1 d . . . . .
H45 H 0.7733 0.8359 0.0813 0.060 Uiso 1 1 calc R U . . .
C43 C 0.6987(3) 0.8646(3) 0.2823(2) 0.0518(9) Uani 1 1 d . . . . .
H43 H 0.7294 0.8671 0.3356 0.062 Uiso 1 1 calc R U . . .
P3 P 0.83319(7) 0.24510(7) 0.25747(5) 0.0462(2) Uani 1 1 d . . . . .
F5 F 0.92795(18) 0.2954(2) 0.26202(14) 0.0683(6) Uani 1 1 d . . . . .
F6 F 0.73592(19) 0.19569(19) 0.25554(16) 0.0703(7) Uani 1 1 d . . . . .
F1 F 0.8052(3) 0.2563(3) 0.35540(16) 0.0964(10) Uani 1 1 d . . . . .
F2 F 0.9247(2) 0.1312(2) 0.27856(19) 0.0879(8) Uani 1 1 d . . . . .
F3 F 0.8667(2) 0.2266(3) 0.15924(15) 0.0931(9) Uani 1 1 d . . . . .
F4 F 0.7433(2) 0.3528(2) 0.2278(2) 0.0987(11) Uani 1 1 d . . . . .
H1 H 0.326(3) 0.801(3) 0.567(2) 0.038(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.050(2) . ?
Cu1 N1 2.089(2) . ?
Cu1 P2 2.2690(7) . ?
Cu1 P1 2.2867(7) . ?
P1 C29 1.824(2) . ?
P1 C23 1.828(2) . ?
P1 C11 1.841(2) . ?
P2 C41 1.827(2) . ?
P2 C18 1.828(2) . ?
P2 C35 1.834(3) . ?
N3 C6 1.333(3) . ?
N3 C10 1.355(3) . ?
N1 C1 1.327(3) . ?
N1 C5 1.353(3) . ?
N2 C1 1.374(4) . ?
N2 C6 1.377(3) . ?
N2 H1 0.69(4) . ?
C27 C26 1.379(5) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C6 C7 1.410(4) . ?
C10 C9 1.367(4) . ?
C10 H10 0.9500 . ?
C9 C8 1.384(4) . ?
C9 H9 0.9500 . ?
C8 C7 1.381(4) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C1 C2 1.409(4) . ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C5 C4 1.373(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.371(6) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
O1 C12 1.389(3) . ?
O1 C17 1.393(3) . ?
C23 C28 1.395(4) . ?
C23 C24 1.397(4) . ?
C18 C17 1.394(4) . ?
C18 C19 1.399(3) . ?
C17 C22 1.382(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.393(4) . ?
C19 C20 1.397(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C13 C14 1.373(5) . ?
C13 C12 1.389(4) . ?
C13 H13 0.9500 . ?
C28 H28 0.9500 . ?
C22 H22 0.9500 . ?
C15 C14 1.388(5) . ?
C15 C16 1.396(4) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C16 H16 0.9500 . ?
C29 C30 1.389(4) . ?
C29 C34 1.400(3) . ?
C34 C33 1.388(4) . ?
C34 H34 0.9500 . ?
C30 C31 1.395(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(5) . ?
C31 H31 0.9500 . ?
C33 C32 1.378(5) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C35 C36 1.394(4) . ?
C35 C40 1.401(3) . ?
C41 C46 1.392(4) . ?
C41 C42 1.392(4) . ?
C39 C40 1.383(4) . ?
C39 C38 1.388(4) . ?
C39 H39 0.9500 . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C40 H40 0.9500 . ?
C42 C43 1.389(4) . ?
C42 H42 0.9500 . ?
C46 C45 1.402(4) . ?
C46 H46 0.9500 . ?
C37 C38 1.381(4) . ?
C37 H37 0.9500 . ?
C44 C45 1.348(5) . ?
C44 C43 1.391(5) . ?
C44 H44 0.9500 . ?
C38 H38 0.9500 . ?
C45 H45 0.9500 . ?
C43 H43 0.9500 . ?
P3 F4 1.557(2) . ?
P3 F1 1.557(2) . ?
P3 F3 1.584(3) . ?
P3 F5 1.593(2) . ?
P3 F2 1.596(3) . ?
P3 F6 1.608(2) . ?

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
N3 Cu1 N1 91.59(8) . . ?
N3 Cu1 P2 119.19(6) . . ?
N1 Cu1 P2 113.96(6) . . ?
N3 Cu1 P1 112.78(6) . . ?
N1 Cu1 P1 106.77(7) . . ?
P2 Cu1 P1 110.66(2) . . ?
C29 P1 C23 102.29(11) . . ?
C29 P1 C11 104.37(11) . . ?
C23 P1 C11 101.07(11) . . ?
C29 P1 Cu1 114.37(8) . . ?
C23 P1 Cu1 119.09(9) . . ?
C11 P1 Cu1 113.69(8) . . ?
C41 P2 C18 102.85(11) . . ?
C41 P2 C35 102.34(12) . . ?
C18 P2 C35 101.19(11) . . ?
C41 P2 Cu1 113.87(8) . . ?
C18 P2 Cu1 113.48(8) . . ?
C35 P2 Cu1 120.81(8) . . ?
C6 N3 C10 117.1(2) . . ?
C6 N3 Cu1 124.20(16) . . ?
C10 N3 Cu1 118.70(17) . . ?
C1 N1 C5 117.6(2) . . ?
C1 N1 Cu1 122.17(17) . . ?
C5 N1 Cu1 118.65(18) . . ?
C1 N2 C6 134.8(2) . . ?
C1 N2 H1 114(3) . . ?
C6 N2 H1 111(3) . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
N3 C6 N2 121.2(2) . . ?
N3 C6 C7 122.4(2) . . ?
N2 C6 C7 116.4(2) . . ?
N3 C10 C9 124.3(2) . . ?
N3 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
N1 C1 N2 121.5(2) . . ?
N1 C1 C2 122.3(3) . . ?
N2 C1 C2 116.2(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C12 O1 C17 117.4(2) . . ?
C28 C23 C24 118.3(2) . . ?
C28 C23 P1 118.7(2) . . ?
C24 C23 P1 122.9(2) . . ?
C17 C18 C19 117.8(2) . . ?
C17 C18 P2 118.67(18) . . ?
C19 C18 P2 123.5(2) . . ?
C22 C17 O1 121.6(2) . . ?
C22 C17 C18 122.3(2) . . ?
O1 C17 C18 116.0(2) . . ?
C12 C11 C16 117.6(2) . . ?
C12 C11 P1 120.0(2) . . ?
C16 C11 P1 122.2(2) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C27 C28 C23 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C17 C22 C21 119.0(3) . . ?
C17 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C13 C12 O1 118.9(2) . . ?
C13 C12 C11 121.6(3) . . ?
O1 C12 C11 119.4(2) . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C11 C16 C15 121.1(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C30 C29 C34 119.0(2) . . ?
C30 C29 P1 124.01(19) . . ?
C34 C29 P1 117.0(2) . . ?
C33 C34 C29 120.7(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C36 C35 C40 118.6(2) . . ?
C36 C35 P2 123.18(19) . . ?
C40 C35 P2 118.17(19) . . ?
C46 C41 C42 119.4(2) . . ?
C46 C41 P2 122.3(2) . . ?
C42 C41 P2 118.2(2) . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C39 C40 C35 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C41 C46 C45 119.4(3) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
F4 P3 F1 95.4(2) . . ?
F4 P3 F3 88.10(19) . . ?
F1 P3 F3 176.5(2) . . ?
F4 P3 F5 90.91(14) . . ?
F1 P3 F5 90.00(14) . . ?
F3 P3 F5 90.38(14) . . ?
F4 P3 F2 174.25(19) . . ?
F1 P3 F2 89.93(17) . . ?
F3 P3 F2 86.58(17) . . ?
F5 P3 F2 91.31(15) . . ?
F4 P3 F6 88.74(13) . . ?
F1 P3 F6 88.38(15) . . ?
F3 P3 F6 91.26(15) . . ?
F5 P3 F6 178.31(14) . . ?
F2 P3 F6 89.18(15) . . ?

_refine_diff_density_max         0.919
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.094

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.001 0.499 0.001 626 174 ' '
_platon_squeeze_details          
;
;




####################################################################### 
# 
# 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_mahoro19_0m_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2085126'
loop_
_audit_author_name
_audit_author_address
'Jean-Francois Lohier'
;LCMT ENSICAEN
France
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Copper(I) [2-(2-diphenylphosphanylphenoxy)phenyl]
-diphenylphosphane, 2,2'-dipyridylsulfone] hexafluorophosphate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H36 Cu F6 N2 O3 P3 S'
_chemical_formula_sum            'C46 H36 Cu F6 N2 O3 P3 S'
_chemical_formula_weight         967.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0630(6)
_cell_length_b                   13.2432(7)
_cell_length_c                   15.9305(8)
_cell_angle_alpha                96.067(2)
_cell_angle_beta                 111.521(2)
_cell_angle_gamma                93.100(2)
_cell_volume                     2342.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.49

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   0.6134
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.678
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Sadabs 2016/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70012
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.831
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14275
_reflns_number_gt                11375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+0.4117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14275
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1A F 0.9703(4) 0.8934(3) 0.8734(7) 0.059(2) Uani 0.420(12) 1 d . . P A 1
F2A F 1.0248(7) 0.7989(9) 0.9876(5) 0.076(2) Uani 0.420(12) 1 d . . P A 1
F3A F 1.0185(7) 0.6631(5) 0.8899(7) 0.056(2) Uani 0.420(12) 1 d . . P A 1
F4A F 0.9673(7) 0.7566(6) 0.7766(3) 0.0717(19) Uani 0.420(12) 1 d . . P A 1
F1B F 0.9951(5) 0.8969(2) 0.9333(7) 0.0760(19) Uani 0.580(12) 1 d . . P A 2
F2B F 1.0376(5) 0.7512(6) 0.9910(4) 0.0689(13) Uani 0.580(12) 1 d . . P A 2
F3B F 0.9804(6) 0.6654(4) 0.8502(6) 0.0677(17) Uani 0.580(12) 1 d . . P A 2
F4B F 0.9373(4) 0.8125(7) 0.7919(3) 0.097(2) Uani 0.580(12) 1 d . . P A 2
Cu1 Cu 0.32155(2) 0.26510(2) 0.73102(2) 0.01873(5) Uani 1 1 d . . . . .
P1 P 0.50254(3) 0.24355(3) 0.84048(3) 0.01886(8) Uani 1 1 d . . . . .
S1 S 0.05255(3) 0.31995(3) 0.73087(3) 0.02456(8) Uani 1 1 d . . . . .
P2 P 0.31719(3) 0.25159(3) 0.58809(3) 0.01981(8) Uani 1 1 d . . . . .
P3 P 0.98957(4) 0.77976(3) 0.88707(3) 0.03152(10) Uani 1 1 d . . . . .
O3 O 0.54439(9) 0.36885(8) 0.70817(7) 0.0219(2) Uani 1 1 d . . . . .
F5 F 1.12602(11) 0.80293(9) 0.89692(10) 0.0522(3) Uani 1 1 d . . . . .
O1 O 0.02608(11) 0.28274(10) 0.63701(8) 0.0338(3) Uani 1 1 d . . . . .
O2 O -0.04188(11) 0.35146(11) 0.75900(10) 0.0383(3) Uani 1 1 d . . . . .
N2 N 0.20480(11) 0.17858(10) 0.77549(9) 0.0219(2) Uani 1 1 d . . . . .
N1 N 0.26985(11) 0.40928(10) 0.76134(9) 0.0217(2) Uani 1 1 d . . . . .
F6 F 0.85653(12) 0.75809(11) 0.88162(14) 0.0746(5) Uani 1 1 d . . . . .
C30 C 0.56622(14) 0.28712(12) 0.65597(10) 0.0218(3) Uani 1 1 d . . . . .
C29 C 0.46635(13) 0.23046(12) 0.58910(10) 0.0219(3) Uani 1 1 d . . . . .
C12 C 0.62890(13) 0.39845(11) 0.79684(11) 0.0221(3) Uani 1 1 d . . . . .
C11 C 0.61826(13) 0.34984(11) 0.86777(11) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.16192(13) 0.42715(11) 0.76229(10) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.11906(13) 0.22264(12) 0.79655(10) 0.0228(3) Uani 1 1 d . . . . .
C31 C 0.68160(14) 0.26482(13) 0.66820(12) 0.0271(3) Uani 1 1 d . . . . .
H31 H 0.748564 0.303004 0.715324 0.033 Uiso 1 1 calc R U . . .
C17 C 0.48703(14) 0.23028(12) 0.94903(10) 0.0228(3) Uani 1 1 d . . . . .
C10 C 0.24093(15) 0.09508(12) 0.81418(12) 0.0266(3) Uani 1 1 d . . . . .
H10 H 0.300792 0.061239 0.800295 0.032 Uiso 1 1 calc R U . . .
C23 C 0.57959(14) 0.13475(11) 0.81834(11) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.12736(15) 0.52182(13) 0.77950(12) 0.0296(3) Uani 1 1 d . . . . .
H2 H 0.049556 0.529420 0.779623 0.036 Uiso 1 1 calc R U . . .
C7 C 0.07163(15) 0.19140(13) 0.85750(12) 0.0298(3) Uani 1 1 d . . . . .
H7 H 0.013491 0.227638 0.871652 0.036 Uiso 1 1 calc R U . . .
C24 C 0.51871(15) 0.05907(12) 0.74607(11) 0.0249(3) Uani 1 1 d . . . . .
H24 H 0.437284 0.063834 0.709528 0.030 Uiso 1 1 calc R U . . .
C35 C 0.22059(14) 0.14504(12) 0.50854(11) 0.0237(3) Uani 1 1 d . . . . .
C18 C 0.41606(15) 0.29636(14) 0.97524(11) 0.0290(3) Uani 1 1 d . . . . .
H18 H 0.388669 0.351622 0.942155 0.035 Uiso 1 1 calc R U . . .
C16 C 0.69967(15) 0.38372(13) 0.95589(12) 0.0285(3) Uani 1 1 d . . . . .
H16 H 0.694175 0.352378 1.005367 0.034 Uiso 1 1 calc R U . . .
C41 C 0.27731(14) 0.36027(12) 0.52531(11) 0.0253(3) Uani 1 1 d . . . . .
C34 C 0.48562(15) 0.15232(13) 0.53115(11) 0.0281(3) Uani 1 1 d . . . . .
H34 H 0.419116 0.113781 0.483868 0.034 Uiso 1 1 calc R U . . .
C36 C 0.19463(15) 0.05910(13) 0.54364(12) 0.0285(3) Uani 1 1 d . . . . .
H36 H 0.226648 0.057839 0.607572 0.034 Uiso 1 1 calc R U . . .
C3 C 0.21021(17) 0.60612(13) 0.79672(13) 0.0334(4) Uani 1 1 d . . . . .
H3 H 0.190054 0.673103 0.808446 0.040 Uiso 1 1 calc R U . . .
C9 C 0.19531(16) 0.05532(13) 0.87369(12) 0.0317(4) Uani 1 1 d . . . . .
H9 H 0.221495 -0.005631 0.897755 0.038 Uiso 1 1 calc R U . . .
C5 C 0.34840(15) 0.49194(12) 0.77874(12) 0.0278(3) Uani 1 1 d . . . . .
H5 H 0.425970 0.482384 0.778928 0.033 Uiso 1 1 calc R U . . .
C25 C 0.57555(18) -0.02361(14) 0.72657(13) 0.0345(4) Uani 1 1 d . . . . .
H25 H 0.533241 -0.075046 0.676922 0.041 Uiso 1 1 calc R U . . .
C28 C 0.69920(16) 0.12648(14) 0.87157(13) 0.0330(4) Uani 1 1 d . . . . .
H28 H 0.742248 0.177835 0.921093 0.040 Uiso 1 1 calc R U . . .
C40 C 0.17118(18) 0.14558(16) 0.41449(12) 0.0395(4) Uani 1 1 d . . . . .
H40 H 0.187793 0.203622 0.389129 0.047 Uiso 1 1 calc R U . . .
C4 C 0.32173(16) 0.59064(13) 0.79646(13) 0.0321(4) Uani 1 1 d . . . . .
H4 H 0.380039 0.646937 0.808280 0.039 Uiso 1 1 calc R U . . .
C15 C 0.78887(17) 0.46280(14) 0.97236(13) 0.0338(4) Uani 1 1 d . . . . .
H15 H 0.844487 0.484491 1.032623 0.041 Uiso 1 1 calc R U . . .
C13 C 0.71576(15) 0.47892(13) 0.81284(12) 0.0297(3) Uani 1 1 d . . . . .
H13 H 0.719879 0.512457 0.764055 0.036 Uiso 1 1 calc R U . . .
C32 C 0.69780(16) 0.18609(15) 0.61073(13) 0.0352(4) Uani 1 1 d . . . . .
H32 H 0.776587 0.170187 0.618709 0.042 Uiso 1 1 calc R U . . .
C37 C 0.12265(16) -0.02473(14) 0.48651(14) 0.0361(4) Uani 1 1 d . . . . .
H37 H 0.106732 -0.083597 0.511147 0.043 Uiso 1 1 calc R U . . .
C22 C 0.52802(18) 0.15088(14) 0.99960(12) 0.0349(4) Uani 1 1 d . . . . .
H22 H 0.577881 0.105716 0.983681 0.042 Uiso 1 1 calc R U . . .
C38 C 0.07399(17) -0.02259(15) 0.39354(14) 0.0389(4) Uani 1 1 d . . . . .
H38 H 0.023845 -0.079756 0.354334 0.047 Uiso 1 1 calc R U . . .
C14 C 0.79637(16) 0.50965(13) 0.90101(13) 0.0343(4) Uani 1 1 d . . . . .
H14 H 0.857459 0.563535 0.912475 0.041 Uiso 1 1 calc R U . . .
C8 C 0.11169(17) 0.10547(14) 0.89727(13) 0.0340(4) Uani 1 1 d . . . . .
H8 H 0.082084 0.081569 0.939982 0.041 Uiso 1 1 calc R U . . .
C42 C 0.16731(17) 0.39609(15) 0.51107(13) 0.0364(4) Uani 1 1 d . . . . .
H42 H 0.116018 0.366993 0.537238 0.044 Uiso 1 1 calc R U . . .
C27 C 0.75511(17) 0.04351(15) 0.85223(15) 0.0401(4) Uani 1 1 d . . . . .
H27 H 0.836103 0.037809 0.889223 0.048 Uiso 1 1 calc R U . . .
C33 C 0.60136(16) 0.13057(14) 0.54220(13) 0.0341(4) Uani 1 1 d . . . . .
H33 H 0.613726 0.077497 0.502515 0.041 Uiso 1 1 calc R U . . .
C19 C 0.38485(17) 0.28232(16) 1.04934(12) 0.0375(4) Uani 1 1 d . . . . .
H19 H 0.336892 0.328172 1.066897 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4235(2) 0.20181(16) 1.09734(13) 0.0424(5) Uani 1 1 d . . . . .
H20 H 0.400108 0.190861 1.146714 0.051 Uiso 1 1 calc R U . . .
C39 C 0.0980(2) 0.06182(18) 0.35790(14) 0.0460(5) Uani 1 1 d . . . . .
H39 H 0.064240 0.062975 0.293985 0.055 Uiso 1 1 calc R U . . .
C26 C 0.69454(18) -0.03064(14) 0.78005(14) 0.0377(4) Uani 1 1 d . . . . .
H26 H 0.734037 -0.086700 0.766725 0.045 Uiso 1 1 calc R U . . .
C46 C 0.35225(17) 0.40497(17) 0.48712(14) 0.0416(5) Uani 1 1 d . . . . .
H46 H 0.428048 0.380990 0.496103 0.050 Uiso 1 1 calc R U . . .
C43 C 0.13133(19) 0.47449(18) 0.45866(15) 0.0465(5) Uani 1 1 d . . . . .
H43 H 0.054701 0.497480 0.448050 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4957(2) 0.13783(16) 1.07373(14) 0.0455(5) Uani 1 1 d . . . . .
H21 H 0.524162 0.083798 1.108184 0.055 Uiso 1 1 calc R U . . .
C44 C 0.20551(19) 0.51919(18) 0.42193(16) 0.0480(5) Uani 1 1 d . . . . .
H44 H 0.180806 0.573619 0.387107 0.058 Uiso 1 1 calc R U . . .
C45 C 0.31565(19) 0.48468(19) 0.43589(16) 0.0516(6) Uani 1 1 d . . . . .
H45 H 0.366964 0.515319 0.410510 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1A P3 1.562(4) . ?
F2A P3 1.488(6) . ?
F3A P3 1.604(6) . ?
F4A P3 1.671(4) . ?
F1B P3 1.632(3) . ?
F2B P3 1.634(4) . ?
F3B P3 1.548(5) . ?
F4B P3 1.534(3) . ?
Cu1 N1 2.1031(13) . ?
Cu1 N2 2.1277(12) . ?
Cu1 P2 2.2459(4) . ?
Cu1 P1 2.2953(4) . ?
P1 C11 1.8253(15) . ?
P1 C23 1.8282(15) . ?
P1 C17 1.8315(15) . ?
S1 O1 1.4344(13) . ?
S1 O2 1.4349(13) . ?
S1 C1 1.7803(16) . ?
S1 C6 1.7832(16) . ?
P2 C35 1.8209(17) . ?
P2 C41 1.8246(15) . ?
P2 C29 1.8304(15) . ?
P3 F6 1.5836(14) . ?
P3 F5 1.6043(12) . ?
O3 C30 1.3905(18) . ?
O3 C12 1.4041(19) . ?
N2 C10 1.339(2) . ?
N2 C6 1.3421(19) . ?
N1 C1 1.3411(18) . ?
N1 C5 1.343(2) . ?
C30 C31 1.386(2) . ?
C30 C29 1.393(2) . ?
C29 C34 1.399(2) . ?
C12 C13 1.387(2) . ?
C12 C11 1.400(2) . ?
C11 C16 1.394(2) . ?
C1 C2 1.374(2) . ?
C6 C7 1.381(2) . ?
C31 C32 1.384(2) . ?
C31 H31 0.9500 . ?
C17 C18 1.393(2) . ?
C17 C22 1.394(2) . ?
C10 C9 1.391(2) . ?
C10 H10 0.9500 . ?
C23 C24 1.388(2) . ?
C23 C28 1.397(2) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C7 C8 1.385(2) . ?
C7 H7 0.9500 . ?
C24 C25 1.390(2) . ?
C24 H24 0.9500 . ?
C35 C36 1.389(2) . ?
C35 C40 1.396(2) . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C16 C15 1.391(2) . ?
C16 H16 0.9500 . ?
C41 C42 1.381(2) . ?
C41 C46 1.400(2) . ?
C34 C33 1.392(2) . ?
C34 H34 0.9500 . ?
C36 C37 1.385(3) . ?
C36 H36 0.9500 . ?
C3 C4 1.373(2) . ?
C3 H3 0.9500 . ?
C9 C8 1.377(3) . ?
C9 H9 0.9500 . ?
C5 C4 1.388(2) . ?
C5 H5 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C28 C27 1.385(3) . ?
C28 H28 0.9500 . ?
C40 C39 1.386(3) . ?
C40 H40 0.9500 . ?
C4 H4 0.9500 . ?
C15 C14 1.380(3) . ?
C15 H15 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C32 C33 1.375(3) . ?
C32 H32 0.9500 . ?
C37 C38 1.383(3) . ?
C37 H37 0.9500 . ?
C22 C21 1.397(3) . ?
C22 H22 0.9500 . ?
C38 C39 1.369(3) . ?
C38 H38 0.9500 . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C27 C26 1.374(3) . ?
C27 H27 0.9500 . ?
C33 H33 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(3) . ?
C20 H20 0.9500 . ?
C39 H39 0.9500 . ?
C26 H26 0.9500 . ?
C46 C45 1.394(3) . ?
C46 H46 0.9500 . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C21 H21 0.9500 . ?
C44 C45 1.376(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 96.84(5) . . ?
N1 Cu1 P2 107.91(4) . . ?
N2 Cu1 P2 125.52(4) . . ?
N1 Cu1 P1 109.66(4) . . ?
N2 Cu1 P1 99.82(4) . . ?
P2 Cu1 P1 115.166(15) . . ?
C11 P1 C23 102.03(7) . . ?
C11 P1 C17 104.45(7) . . ?
C23 P1 C17 105.47(7) . . ?
C11 P1 Cu1 115.02(5) . . ?
C23 P1 Cu1 117.73(5) . . ?
C17 P1 Cu1 110.82(5) . . ?
O1 S1 O2 119.65(8) . . ?
O1 S1 C1 107.71(7) . . ?
O2 S1 C1 106.50(8) . . ?
O1 S1 C6 107.59(8) . . ?
O2 S1 C6 107.28(7) . . ?
C1 S1 C6 107.59(7) . . ?
C35 P2 C41 103.16(7) . . ?
C35 P2 C29 103.79(7) . . ?
C41 P2 C29 103.87(7) . . ?
C35 P2 Cu1 116.46(5) . . ?
C41 P2 Cu1 118.42(6) . . ?
C29 P2 Cu1 109.49(5) . . ?
F4B P3 F3B 93.8(3) . . ?
F2A P3 F1A 94.3(3) . . ?
F2A P3 F6 86.5(3) . . ?
F4B P3 F6 87.82(19) . . ?
F3B P3 F6 86.5(2) . . ?
F1A P3 F6 90.95(18) . . ?
F2A P3 F3A 92.2(4) . . ?
F1A P3 F3A 171.3(4) . . ?
F6 P3 F3A 95.1(3) . . ?
F2A P3 F5 91.2(3) . . ?
F4B P3 F5 94.13(18) . . ?
F3B P3 F5 94.6(2) . . ?
F1A P3 F5 89.04(18) . . ?
F6 P3 F5 177.71(10) . . ?
F3A P3 F5 85.2(3) . . ?
F4B P3 F1B 90.3(2) . . ?
F3B P3 F1B 174.6(2) . . ?
F6 P3 F1B 90.16(14) . . ?
F5 P3 F1B 88.62(14) . . ?
F4B P3 F2B 175.0(2) . . ?
F3B P3 F2B 89.7(3) . . ?
F6 P3 F2B 88.9(2) . . ?
F5 P3 F2B 89.1(2) . . ?
F1B P3 F2B 86.0(2) . . ?
F2A P3 F4A 173.1(4) . . ?
F1A P3 F4A 87.7(3) . . ?
F6 P3 F4A 100.0(3) . . ?
F3A P3 F4A 85.1(3) . . ?
F5 P3 F4A 82.3(3) . . ?
C30 O3 C12 117.64(11) . . ?
C10 N2 C6 115.85(13) . . ?
C10 N2 Cu1 119.33(10) . . ?
C6 N2 Cu1 120.41(10) . . ?
C1 N1 C5 115.91(13) . . ?
C1 N1 Cu1 125.37(10) . . ?
C5 N1 Cu1 118.69(10) . . ?
C31 C30 O3 121.68(15) . . ?
C31 C30 C29 121.66(15) . . ?
O3 C30 C29 116.64(13) . . ?
C30 C29 C34 117.99(14) . . ?
C30 C29 P2 119.09(11) . . ?
C34 C29 P2 122.58(12) . . ?
C13 C12 C11 121.72(15) . . ?
C13 C12 O3 119.43(14) . . ?
C11 C12 O3 118.72(13) . . ?
C16 C11 C12 117.78(14) . . ?
C16 C11 P1 123.35(12) . . ?
C12 C11 P1 118.84(12) . . ?
N1 C1 C2 125.17(15) . . ?
N1 C1 S1 116.74(11) . . ?
C2 C1 S1 117.94(12) . . ?
N2 C6 C7 125.05(14) . . ?
N2 C6 S1 115.99(11) . . ?
C7 C6 S1 118.62(12) . . ?
C32 C31 C30 119.00(16) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C18 C17 C22 118.64(15) . . ?
C18 C17 P1 116.77(11) . . ?
C22 C17 P1 124.03(13) . . ?
N2 C10 C9 123.36(15) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C24 C23 C28 118.93(15) . . ?
C24 C23 P1 119.41(12) . . ?
C28 C23 P1 121.65(13) . . ?
C1 C2 C3 117.70(15) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C6 C7 C8 117.74(15) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C23 C24 C25 120.71(16) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C36 C35 C40 118.54(16) . . ?
C36 C35 P2 118.09(12) . . ?
C40 C35 P2 123.37(13) . . ?
C19 C18 C17 120.71(16) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C15 C16 C11 120.92(15) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C42 C41 C46 119.00(15) . . ?
C42 C41 P2 119.00(12) . . ?
C46 C41 P2 121.91(13) . . ?
C33 C34 C29 120.57(16) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C37 C36 C35 120.77(17) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C4 C3 C2 118.70(15) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C8 C9 C10 119.15(15) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N1 C5 C4 123.18(15) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C26 C25 C24 119.65(18) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C28 C23 120.09(18) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C39 C40 C35 120.30(18) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C3 C4 C5 119.34(16) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C14 C15 C16 119.87(17) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C14 C13 C12 119.00(15) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C33 C32 C31 120.89(15) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C38 C37 C36 119.87(18) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C17 C22 C21 119.88(18) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C39 C38 C37 120.09(18) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C15 C14 C13 120.68(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C9 C8 C7 118.72(15) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C41 C42 C43 120.29(17) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C26 C27 C28 120.62(17) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C32 C33 C34 119.84(16) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C20 C19 C18 120.01(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 119.89(17) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C38 C39 C40 120.42(18) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C27 C26 C25 119.98(16) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C45 C46 C41 120.01(17) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C44 C43 C42 120.70(18) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C20 C21 C22 120.84(18) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C43 C44 C45 119.68(17) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.30(18) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.060

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.336 0.743 0.653 173 41 ' '
2 0.664 0.257 0.347 172 41 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



