#------------------------------------------------------------------------------
#$Date: 2022-05-14 01:58:55 +0300 (Sat, 14 May 2022) $
#$Revision: 275423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710266
loop_
_publ_author_name
'Flecken, Franziska'
'Grell, Toni'
'Hanf, Schirin'
_publ_section_title
;
 Transition metal complexes of the PPO/POP ligand: variable coordination
 chemistry and photo-luminescence properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01091G
_journal_year                    2022
_chemical_formula_moiety         'C54 H49 Cu2 N3 O2 P4, 2(F6 P)'
_chemical_formula_sum            'C54 H49 Cu2 F12 N3 O2 P6'
_chemical_formula_weight         1312.86
_chemical_melting_point          ?
_chemical_name_common            n/a
_chemical_name_systematic        n/a
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-01 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                112.48(4)
_cell_angle_beta                 96.83(4)
_cell_angle_gamma                104.09(4)
_cell_formula_units_Z            1
_cell_length_a                   10.708(6)
_cell_length_b                   12.106(8)
_cell_length_c                   12.285(4)
_cell_measurement_reflns_used    12062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      1.85
_cell_volume                     1386.7(14)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.049
_diffrn_reflns_theta_min         1.846
_diffrn_source                   'Mo Genix 3D HF'
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.4873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             666
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, n-heptane, layering'
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0848P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5038
_reflns_number_total             7480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01091g2.cif
_cod_data_source_block           frfl074a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'Not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1386.8(13)
_cod_database_code               7710266
_shelx_shelxl_version_number     2018/3
_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2631(2) 0.6259(2) 0.32848(17) 0.0287(6) Uani 1 1 d G . . . .
C2 C 0.2575(3) 0.5513(2) 0.2083(2) 0.0755(16) Uani 1 1 d G . . . .
H2 H 0.309165 0.495865 0.189664 0.091 Uiso 1 1 calc R U . . .
C3 C 0.1763(3) 0.5578(3) 0.11536(15) 0.099(2) Uani 1 1 d G . . . .
H3 H 0.172471 0.506840 0.033214 0.119 Uiso 1 1 calc R U . . .
C4 C 0.1007(3) 0.6390(3) 0.1426(2) 0.0603(12) Uani 1 1 d G . . . .
H4 H 0.045231 0.643431 0.079090 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1063(2) 0.7136(2) 0.2628(2) 0.0544(11) Uani 1 1 d G . . . .
H5 H 0.054683 0.769049 0.281417 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1875(2) 0.7071(2) 0.35573(17) 0.0409(8) Uani 1 1 d G . . . .
H6 H 0.191376 0.758076 0.437869 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4577(3) 0.7882(3) 0.5435(2) 0.0232(5) Uani 1 1 d . . . . .
C8 C 0.5723(3) 0.8467(3) 0.5191(3) 0.0326(7) Uani 1 1 d . . . . .
H8 H 0.606267 0.799627 0.455084 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6364(3) 0.9728(3) 0.5878(3) 0.0414(8) Uani 1 1 d . . . . .
H9 H 0.714658 1.013081 0.571082 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5874(3) 1.0415(3) 0.6816(3) 0.0402(8) Uani 1 1 d . . . . .
H10 H 0.631716 1.129042 0.728342 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4746(3) 0.9835(3) 0.7072(3) 0.0366(7) Uani 1 1 d . . . . .
H11 H 0.442005 1.030698 0.772377 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4091(3) 0.8570(3) 0.6385(3) 0.0311(6) Uani 1 1 d . . . . .
H12 H 0.331149 0.816930 0.655803 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7336(3) 0.3929(3) 0.2552(3) 0.0287(6) Uani 1 1 d . . . . .
C14 C 0.6322(4) 0.2954(3) 0.1629(3) 0.0444(9) Uani 1 1 d . . . . .
H14 H 0.542854 0.282860 0.169586 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6621(5) 0.2164(4) 0.0609(4) 0.0641(13) Uani 1 1 d . . . . .
H15 H 0.592924 0.150222 -0.003383 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7930(5) 0.2336(4) 0.0524(4) 0.0619(12) Uani 1 1 d . . . . .
H16 H 0.813022 0.176690 -0.016257 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8928(4) 0.3312(4) 0.1413(4) 0.0532(10) Uani 1 1 d . . . . .
H17 H 0.981810 0.344644 0.133534 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8632(3) 0.4108(3) 0.2433(3) 0.0362(7) Uani 1 1 d . . . . .
H18 H 0.932616 0.478532 0.306007 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8270(3) 0.6296(2) 0.4629(2) 0.0229(5) Uani 1 1 d . . . . .
C20 C 0.9193(3) 0.6614(3) 0.5667(3) 0.0310(7) Uani 1 1 d . . . . .
H20 H 0.916067 0.603101 0.601410 0.037 Uiso 1 1 calc R U . . .
C21 C 1.0168(3) 0.7774(3) 0.6212(3) 0.0359(7) Uani 1 1 d . . . . .
H21 H 1.080428 0.798669 0.692740 0.043 Uiso 1 1 calc R U . . .
C22 C 1.0211(3) 0.8606(3) 0.5718(3) 0.0383(8) Uani 1 1 d . . . . .
H22 H 1.087523 0.940646 0.608966 0.046 Uiso 1 1 calc R U . . .
C23 C 0.9296(3) 0.8292(3) 0.4686(3) 0.0379(8) Uani 1 1 d . . . . .
H23 H 0.933329 0.887909 0.434352 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8323(3) 0.7143(3) 0.4134(3) 0.0273(6) Uani 1 1 d . . . . .
H24 H 0.769261 0.693603 0.341652 0.033 Uiso 1 1 calc R U . . .
F1 F 0.05070(19) 0.12215(18) 0.8009(2) 0.0490(5) Uani 1 1 d . . . . .
F2 F 0.2579(2) 0.1438(2) 0.7805(2) 0.0653(7) Uani 1 1 d . . . . .
F3 F 0.1747(2) 0.04226(19) 0.8869(2) 0.0564(6) Uani 1 1 d . . . . .
F4 F 0.3272(3) 0.2288(3) 0.9849(3) 0.0832(9) Uani 1 1 d . . . . .
F5 F 0.1193(3) 0.2102(3) 1.0019(2) 0.0741(8) Uani 1 1 d . . . . .
F6 F 0.2052(2) 0.31047(18) 0.8945(2) 0.0541(6) Uani 1 1 d . . . . .
O1 O 0.27026(18) 0.58483(18) 0.52225(17) 0.0240(4) Uani 1 1 d . . . . .
P1 P 0.37469(7) 0.62426(6) 0.44583(6) 0.02103(16) Uani 1 1 d . . . . .
P2 P 0.69310(7) 0.48379(6) 0.39410(6) 0.02066(16) Uani 1 1 d . . . . .
P3 P 0.19032(8) 0.17651(8) 0.89202(7) 0.0337(2) Uani 1 1 d . . . . .
Cu1 Cu 0.48075(13) 0.48170(12) 0.39370(12) 0.0210(2) Uani 0.5 1 d . . P A .
N1 N 0.3517(2) 0.3189(2) 0.2933(2) 0.0319(6) Uani 1 1 d . . . . .
C25 C 0.2776(3) 0.2224(3) 0.2441(3) 0.0315(6) Uani 1 1 d . . . . .
C26 C 0.1825(4) 0.0972(3) 0.1798(3) 0.0429(8) Uani 1 1 d . . . . .
H26A H 0.203416 0.053414 0.102320 0.064 Uiso 1 1 calc R U . . .
H26B H 0.093159 0.103607 0.164830 0.064 Uiso 1 1 calc R U . . .
H26C H 0.186676 0.050026 0.228834 0.064 Uiso 1 1 calc R U . . .
Cu2 Cu 0.49247(13) 0.49801(13) 0.36140(12) 0.0215(2) Uani 0.5 1 d . . P A -1
N2 N 0.5126(5) 0.5246(5) 0.2071(5) 0.0297(11) Uani 0.5 1 d . . P A -1
C27 C 0.5029(6) 0.5211(6) 0.1152(6) 0.0334(14) Uani 0.5 1 d . . P A -1
C28 C 0.4831(9) 0.5209(8) 0.0009(8) 0.0473(18) Uiso 0.5 1 d . . P A -1
H28A H 0.501906 0.448270 -0.056973 0.071 Uiso 0.5 1 calc R U P A -1
H28B H 0.542623 0.598723 0.004959 0.071 Uiso 0.5 1 calc R U P A -1
H28C H 0.390991 0.515512 -0.025702 0.071 Uiso 0.5 1 calc R U P A -1
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'
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
C2 C1 C6 120.0 . . ?
C2 C1 P1 119.55(13) . . ?
C6 C1 P1 120.32(13) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 120.0(3) . . ?
C8 C7 P1 117.5(2) . . ?
C12 C7 P1 122.5(2) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 119.5(3) . . ?
C14 C13 P2 118.2(2) . . ?
C18 C13 P2 122.0(2) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 120.9(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C24 C19 C20 119.4(3) . . ?
C24 C19 P2 118.4(2) . . ?
C20 C19 P2 122.1(2) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.3(3) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
P2 O1 P1 119.85(12) 2_666 . ?
O1 P1 C1 99.71(11) . . ?
O1 P1 C7 101.82(12) . . ?
C1 P1 C7 104.01(13) . . ?
O1 P1 Cu1 107.43(9) . . ?
C1 P1 Cu1 117.49(9) . . ?
C7 P1 Cu1 122.91(11) . . ?
O1 P1 Cu2 120.03(9) . . ?
C1 P1 Cu2 108.48(9) . . ?
C7 P1 Cu2 119.98(11) . . ?
Cu1 P1 Cu2 13.38(3) . . ?
O1 P2 C19 101.00(13) 2_666 . ?
O1 P2 C13 101.00(13) 2_666 . ?
C19 P2 C13 104.40(13) . . ?
O1 P2 Cu2 119.73(8) 2_666 . ?
C19 P2 Cu2 116.37(11) . . ?
C13 P2 Cu2 112.14(12) . . ?
O1 P2 Cu1 106.59(8) 2_666 . ?
C19 P2 Cu1 120.77(11) . . ?
C13 P2 Cu1 119.72(12) . . ?
Cu2 P2 Cu1 13.29(3) . . ?
F4 P3 F3 89.60(15) . . ?
F4 P3 F1 178.35(16) . . ?
F3 P3 F1 89.36(13) . . ?
F4 P3 F6 91.17(15) . . ?
F3 P3 F6 178.92(13) . . ?
F1 P3 F6 89.89(12) . . ?
F4 P3 F2 91.76(17) . . ?
F3 P3 F2 90.08(14) . . ?
F1 P3 F2 89.52(14) . . ?
F6 P3 F2 89.14(14) . . ?
F4 P3 F5 89.59(18) . . ?
F3 P3 F5 90.82(14) . . ?
F1 P3 F5 89.14(16) . . ?
F6 P3 F5 89.95(14) . . ?
F2 P3 F5 178.38(15) . . ?
N1 Cu1 P1 108.30(11) . . ?
N1 Cu1 P2 113.57(11) . . ?
P1 Cu1 P2 136.55(7) . . ?
N1 Cu1 Cu1 110.53(11) . 2_666 ?
P1 Cu1 Cu1 85.70(8) . 2_666 ?
P2 Cu1 Cu1 90.19(8) . 2_666 ?
C25 N1 Cu1 173.6(3) . . ?
C25 N1 Cu2 172.1(3) . . ?
Cu1 N1 Cu2 14.11(4) . . ?
N1 C25 C26 179.5(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 Cu2 N1 103.22(18) . . ?
N2 Cu2 P2 92.70(14) . . ?
N1 Cu2 P2 109.89(11) . . ?
N2 Cu2 P1 103.17(15) . . ?
N1 Cu2 P1 101.96(10) . . ?
P2 Cu2 P1 139.97(8) . . ?
C27 N2 Cu2 167.3(5) . . ?
N2 C27 C28 175.6(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 P1 1.7694(19) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.387(4) . ?
C7 C12 1.392(4) . ?
C7 P1 1.798(3) . ?
C8 C9 1.371(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 C18 1.385(4) . ?
C13 P2 1.813(3) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.371(4) . ?
C19 C20 1.376(4) . ?
C19 P2 1.796(3) . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.354(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
F1 P3 1.575(2) . ?
F2 P3 1.587(3) . ?
F3 P3 1.568(2) . ?
F4 P3 1.565(3) . ?
F5 P3 1.595(3) . ?
F6 P3 1.578(2) . ?
O1 P2 1.617(2) 2_666 ?
O1 P1 1.641(2) . ?
P1 Cu1 2.2273(19) . ?
P1 Cu2 2.245(2) . ?
P2 Cu2 2.199(2) . ?
P2 Cu1 2.267(2) . ?
Cu1 N1 1.930(3) . ?
Cu1 Cu1 2.441(2) 2_666 ?
N1 C25 1.120(4) . ?
N1 Cu2 2.096(3) . ?
C25 C26 1.449(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cu2 N2 2.067(5) . ?
N2 C27 1.105(7) . ?
C27 C28 1.395(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 -175.98(17) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P1 C1 C6 C5 175.95(17) . . . . ?
C12 C7 C8 C9 -0.9(5) . . . . ?
P1 C7 C8 C9 177.4(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C7 0.3(5) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
P1 C7 C12 C11 -177.6(2) . . . . ?
C18 C13 C14 C15 0.8(5) . . . . ?
P2 C13 C14 C15 -173.4(3) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C14 C15 C16 C17 -2.8(7) . . . . ?
C15 C16 C17 C18 2.6(6) . . . . ?
C14 C13 C18 C17 -1.1(5) . . . . ?
P2 C13 C18 C17 173.0(3) . . . . ?
C16 C17 C18 C13 -0.6(6) . . . . ?
C24 C19 C20 C21 -0.1(5) . . . . ?
P2 C19 C20 C21 -176.3(2) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C20 C19 C24 C23 0.0(4) . . . . ?
P2 C19 C24 C23 176.4(2) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
P2 O1 P1 C1 155.33(13) 2_666 . . . ?
P2 O1 P1 C7 -98.00(16) 2_666 . . . ?
P2 O1 P1 Cu1 32.35(15) 2_666 . . . ?
P2 O1 P1 Cu2 37.28(17) 2_666 . . . ?
C2 C1 P1 O1 -123.73(16) . . . . ?
C6 C1 P1 O1 60.31(17) . . . . ?
C2 C1 P1 C7 131.39(16) . . . . ?
C6 C1 P1 C7 -44.57(18) . . . . ?
C2 C1 P1 Cu1 -8.17(16) . . . . ?
C6 C1 P1 Cu1 175.87(12) . . . . ?
C2 C1 P1 Cu2 2.60(15) . . . . ?
C6 C1 P1 Cu2 -173.36(13) . . . . ?
C8 C7 P1 O1 167.1(2) . . . . ?
C12 C7 P1 O1 -14.6(3) . . . . ?
C8 C7 P1 C1 -89.6(2) . . . . ?
C12 C7 P1 C1 88.6(2) . . . . ?
C8 C7 P1 Cu1 47.1(3) . . . . ?
C12 C7 P1 Cu1 -134.6(2) . . . . ?
C8 C7 P1 Cu2 31.8(3) . . . . ?
C12 C7 P1 Cu2 -150.0(2) . . . . ?
C24 C19 P2 O1 178.3(2) . . . 2_666 ?
C20 C19 P2 O1 -5.4(3) . . . 2_666 ?
C24 C19 P2 C13 73.8(3) . . . . ?
C20 C19 P2 C13 -109.9(3) . . . . ?
C24 C19 P2 Cu2 -50.4(3) . . . . ?
C20 C19 P2 Cu2 125.9(2) . . . . ?
C24 C19 P2 Cu1 -64.7(2) . . . . ?
C20 C19 P2 Cu1 111.6(2) . . . . ?
C14 C13 P2 O1 96.7(3) . . . 2_666 ?
C18 C13 P2 O1 -77.4(3) . . . 2_666 ?
C14 C13 P2 C19 -158.8(3) . . . . ?
C18 C13 P2 C19 27.1(3) . . . . ?
C14 C13 P2 Cu2 -32.0(3) . . . . ?
C18 C13 P2 Cu2 153.9(2) . . . . ?
C14 C13 P2 Cu1 -19.8(3) . . . . ?
C18 C13 P2 Cu1 166.1(2) . . . . ?
