#------------------------------------------------------------------------------
#$Date: 2023-08-04 00:01:50 +0300 (Fri, 04 Aug 2023) $
#$Revision: 285436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569607.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_1569607
loop_
_publ_author_name
'Doettinger, Florian'
'Kleeberg, Christian'
'Queffélec, Clémence'
'Tschierlei, Stefanie'
'Pellegrin, Yann'
'Karnahl, Michael'
_publ_section_title
;
 Rich or poor: the impact of electron donation and withdrawal on the
 photophysical and photocatalytic properties of copper(i) complexes
;
_journal_issue                   14
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              4092
_journal_page_last               4106
_journal_paper_doi               10.1039/D3CY00132F
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety
'C43 H38 Cu N2 O P2, F6 P, 2 (C H2 Cl2), 1/2 (C6 H14) '
_chemical_formula_sum            'C48 H49 Cl4 Cu F6 N2 O P3'
_chemical_formula_weight         1082.14
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.0490(10)
_cell_angle_beta                 99.3730(10)
_cell_angle_gamma                100.6840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.75210(10)
_cell_length_b                   15.5514(2)
_cell_length_c                   16.6886(3)
_cell_measurement_reflns_used    81400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.413
_cell_measurement_theta_min      2.699
_cell_volume                     2440.59(6)
_computing_cell_refinement
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_data_collection
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_molecular_graphics
;

;
_computing_publication_material
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;
_computing_structure_refinement
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            142083
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.692
_diffrn_reflns_theta_min         2.698
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.102
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
 Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
 Empirical correction (ABSPACK) includes:
    - Absorption correction using spherical harmonics
    - Frame scaling
    - Detector area scaling
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1110
_exptl_crystal_recrystallization_method
;
 From a solution in DCM and n-hexane at rt.
;
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0463
_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)+(0.0726P)²+2.6896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                9809
_reflns_number_total             10316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00132f2.cif
_cod_data_source_block           tsc3ck
_cod_database_code               1569607
_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.
;
_shelx_estimated_absorpt_t_min   0.354
_shelx_estimated_absorpt_t_max   0.578
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
Cu1 Cu 0.70884(3) 0.71670(2) 0.34950(2) 0.02251(9) Uani 1 1 d . . . . .
P1 P 0.68289(5) 0.71804(3) 0.21161(3) 0.02155(12) Uani 1 1 d . . . . .
P2 P 0.61075(5) 0.82037(3) 0.40973(3) 0.02061(11) Uani 1 1 d . . . . .
O1 O 0.69881(15) 0.90102(9) 0.27385(9) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.6274(2) 0.59425(13) 0.37751(13) 0.0318(4) Uani 1 1 d . . . . .
N2 N 0.9055(2) 0.71817(13) 0.41238(12) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.7855(2) 0.89858(14) 0.21570(13) 0.0223(4) Uani 1 1 d . . . . .
C2 C 0.7764(2) 0.81605(14) 0.17383(13) 0.0224(4) Uani 1 1 d . . . . .
C3 C 0.8589(2) 0.81280(15) 0.11279(13) 0.0257(4) Uani 1 1 d . . . . .
H3 H 0.854647 0.758384 0.081874 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9467(2) 0.88834(15) 0.09701(14) 0.0275(4) Uani 1 1 d . . . . .
H4 H 1.001062 0.885274 0.054905 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9560(2) 0.96839(15) 0.14221(14) 0.0267(4) Uani 1 1 d . . . . .
H5 H 1.018179 1.019213 0.131465 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8750(2) 0.97507(14) 0.20322(13) 0.0237(4) Uani 1 1 d . . . . .
C7 C 0.8765(2) 1.06076(14) 0.25475(14) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.8496(2) 1.03683(14) 0.33875(14) 0.0239(4) Uani 1 1 d . . . . .
C9 C 0.9056(2) 1.09011(14) 0.41237(14) 0.0270(4) Uani 1 1 d . . . . .
H9 H 0.969785 1.144111 0.412237 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8688(2) 1.06511(15) 0.48543(14) 0.0278(4) Uani 1 1 d . . . . .
H10 H 0.907519 1.102406 0.534577 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7759(2) 0.98620(14) 0.48766(13) 0.0248(4) Uani 1 1 d . . . . .
H11 H 0.750867 0.970181 0.538029 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7195(2) 0.93046(14) 0.41588(13) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.7581(2) 0.95815(14) 0.34341(13) 0.0222(4) Uani 1 1 d . . . . .
C14 C 1.0165(3) 1.12618(16) 0.26077(17) 0.0359(5) Uani 1 1 d . . . . .
H14A H 1.094610 1.100816 0.287460 0.054 Uiso 1 1 calc R U . . .
H14B H 1.012959 1.180726 0.292877 0.054 Uiso 1 1 calc R U . . .
H14C H 1.031596 1.138955 0.205847 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7539(3) 1.10217(16) 0.21449(15) 0.0332(5) Uani 1 1 d . . . . .
H15A H 0.765889 1.113383 0.158744 0.050 Uiso 1 1 calc R U . . .
H15B H 0.754518 1.157728 0.246285 0.050 Uiso 1 1 calc R U . . .
H15C H 0.663335 1.061683 0.212865 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4947(2) 0.70652(14) 0.17044(13) 0.0247(4) Uani 1 1 d . . . . .
C17 C 0.4064(2) 0.62883(15) 0.18359(14) 0.0289(4) Uani 1 1 d . . . . .
H17 H 0.446359 0.585780 0.211769 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2617(2) 0.61429(16) 0.15590(15) 0.0313(5) Uani 1 1 d . . . . .
H18 H 0.202822 0.560871 0.164017 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2024(2) 0.67788(17) 0.11620(15) 0.0329(5) Uani 1 1 d . . . . .
H19 H 0.102908 0.668275 0.097528 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2889(3) 0.75524(18) 0.10395(16) 0.0348(5) Uani 1 1 d . . . . .
H20 H 0.248154 0.798861 0.077172 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4350(2) 0.76975(16) 0.13053(14) 0.0298(5) Uani 1 1 d . . . . .
H21 H 0.493773 0.822769 0.121367 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7287(2) 0.62939(14) 0.14996(14) 0.0248(4) Uani 1 1 d . . . . .
C23 C 0.6621(2) 0.60321(15) 0.06919(14) 0.0289(4) Uani 1 1 d . . . . .
H23 H 0.588005 0.630442 0.045376 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7031(3) 0.53770(16) 0.02334(15) 0.0335(5) Uani 1 1 d . . . . .
H24 H 0.656550 0.519668 -0.031466 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8127(3) 0.49847(16) 0.05787(17) 0.0346(5) Uani 1 1 d . . . . .
H25 H 0.842270 0.454513 0.026158 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8786(2) 0.52324(15) 0.13815(16) 0.0324(5) Uani 1 1 d . . . . .
H26 H 0.952770 0.495914 0.161647 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8363(2) 0.58837(14) 0.18470(15) 0.0272(4) Uani 1 1 d . . . . .
H27 H 0.880788 0.604785 0.240072 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4356(2) 0.83237(14) 0.35969(13) 0.0231(4) Uani 1 1 d . . . . .
C29 C 0.3312(2) 0.75571(15) 0.33895(13) 0.0266(4) Uani 1 1 d . . . . .
H29 H 0.354618 0.700016 0.347434 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1926(2) 0.76110(17) 0.30581(14) 0.0317(5) Uani 1 1 d . . . . .
H30 H 0.121562 0.709004 0.292037 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1581(2) 0.84189(18) 0.29293(14) 0.0319(5) Uani 1 1 d . . . . .
H31 H 0.063328 0.845249 0.270838 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2614(2) 0.91797(17) 0.31216(14) 0.0314(5) Uani 1 1 d . . . . .
H32 H 0.237685 0.973338 0.302434 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4003(2) 0.91350(15) 0.34578(14) 0.0268(4) Uani 1 1 d . . . . .
H33 H 0.470792 0.965844 0.359218 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5849(2) 0.81210(13) 0.51522(13) 0.0223(4) Uani 1 1 d . . . . .
C35 C 0.6663(2) 0.76495(14) 0.56474(14) 0.0257(4) Uani 1 1 d . . . . .
H35 H 0.731888 0.736068 0.542953 0.031 Uiso 1 1 calc R U . . .
C36 C 0.6520(2) 0.75988(15) 0.64597(14) 0.0296(5) Uani 1 1 d . . . . .
H36 H 0.708549 0.728169 0.679674 0.036 Uiso 1 1 calc R U . . .
C37 C 0.5548(2) 0.80132(15) 0.67784(14) 0.0295(5) Uani 1 1 d . . . . .
H37 H 0.545342 0.798149 0.733374 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4719(2) 0.84723(16) 0.62844(15) 0.0304(5) Uani 1 1 d . . . . .
H38 H 0.404933 0.874972 0.650070 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4864(2) 0.85276(15) 0.54771(14) 0.0275(4) Uani 1 1 d . . . . .
H39 H 0.429269 0.884281 0.514165 0.033 Uiso 1 1 calc R U . . .
C40 C 0.6129(3) 0.52688(17) 0.40057(16) 0.0364(5) Uani 1 1 d . . . . .
C41 C 0.5946(4) 0.4400(2) 0.4300(2) 0.0561(8) Uani 1 1 d . . . . .
H41A H 0.645943 0.403034 0.401154 0.084 Uiso 1 1 calc R U . . .
H41B H 0.493489 0.412802 0.419963 0.084 Uiso 1 1 calc R U . . .
H41C H 0.631994 0.445907 0.488755 0.084 Uiso 1 1 calc R U . . .
C42 C 1.0040(2) 0.70333(15) 0.45068(14) 0.0278(4) Uani 1 1 d . . . . .
C43 C 1.1310(3) 0.68483(17) 0.49943(16) 0.0347(5) Uani 1 1 d . . . . .
H43A H 1.215190 0.719550 0.483682 0.052 Uiso 1 1 calc R U . . .
H43B H 1.132161 0.622066 0.490070 0.052 Uiso 1 1 calc R U . . .
H43C H 1.131272 0.700418 0.557399 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24043(7) 0.20776(5) 0.10801(4) 0.04230(15) Uani 1 1 d . . . . .
Cl2 Cl -0.01066(8) 0.28519(6) 0.07656(5) 0.0565(2) Uani 1 1 d . . . . .
C44 C 0.1695(3) 0.3024(2) 0.1230(2) 0.0477(7) Uani 1 1 d . . . . .
H44A H 0.224266 0.351683 0.099783 0.057 Uiso 1 1 calc R U . . .
H44B H 0.178625 0.319042 0.182253 0.057 Uiso 1 1 calc R U . . .
Cl3 Cl -0.37871(8) 0.28595(5) 0.09052(6) 0.0583(2) Uani 1 1 d . . . . .
Cl4 Cl -0.46804(9) 0.40561(5) 0.20507(5) 0.0567(2) Uani 1 1 d . . . . .
C45 C -0.3407(3) 0.3414(2) 0.1894(2) 0.0494(7) Uani 1 1 d . . . . .
H45A H -0.245522 0.380031 0.198083 0.059 Uiso 1 1 calc R U . . .
H45B H -0.338832 0.297886 0.229914 0.059 Uiso 1 1 calc R U . . .
P3 P 0.10050(8) 0.44327(4) 0.35160(4) 0.03811(16) Uani 1 1 d . . . . .
F1 F 0.1157(3) 0.54357(13) 0.33623(15) 0.0723(6) Uani 1 1 d . . . . .
F2 F 0.0798(2) 0.34095(12) 0.36673(13) 0.0580(5) Uani 1 1 d . . . . .
F3 F 0.1034(3) 0.46607(14) 0.44732(12) 0.0495(5) Uani 0.891(3) 1 d . . P A 1
F4 F 0.0989(4) 0.4200(2) 0.25754(14) 0.0782(9) Uani 0.891(3) 1 d . . P A 1
F5 F 0.2678(2) 0.45062(19) 0.3695(2) 0.0712(7) Uani 0.891(3) 1 d . . P A 1
F6 F -0.0684(2) 0.43311(16) 0.33721(16) 0.0620(6) Uani 0.891(3) 1 d . . P A 1
F3A F 0.168(2) 0.4735(12) 0.4319(11) 0.0495(5) Uani 0.109(3) 1 d . . P A 2
F4A F 0.006(4) 0.3970(18) 0.2584(13) 0.0782(9) Uani 0.109(3) 1 d . . P A 2
F5A F 0.240(2) 0.4283(16) 0.3110(17) 0.0712(7) Uani 0.109(3) 1 d . . P A 2
F6A F -0.015(2) 0.4635(14) 0.3844(14) 0.0620(6) Uani 0.109(3) 1 d . . P A 2
C46 C 0.3495(3) 1.0000(2) 0.12705(19) 0.0453(6) Uani 1 1 d . . . . .
H46A H 0.422413 0.965734 0.143240 0.068 Uiso 1 1 calc R U . . .
H46B H 0.263593 0.976061 0.147962 0.068 Uiso 1 1 calc R U . . .
H46C H 0.384548 1.061521 0.149652 0.068 Uiso 1 1 calc R U . . .
C47 C 0.3157(3) 0.9949(2) 0.03534(19) 0.0443(6) Uani 1 1 d . . . . .
H47A H 0.242659 1.030062 0.019599 0.053 Uiso 1 1 calc R U . . .
H47B H 0.275109 0.932971 0.013254 0.053 Uiso 1 1 calc R U . . .
C48 C 0.4444(3) 1.02794(18) -0.00345(17) 0.0383(5) Uani 1 1 d . . . . .
H48A H 0.410990 1.032224 -0.062034 0.046 Uiso 1 1 calc R U . . .
H48B H 0.489248 1.088045 0.022300 0.046 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 93.68(8) . . ?
N2 Cu1 P1 117.68(6) . . ?
N1 Cu1 P1 110.02(6) . . ?
N2 Cu1 P2 110.09(6) . . ?
N1 Cu1 P2 110.90(6) . . ?
P1 Cu1 P2 112.88(2) . . ?
C16 P1 C22 101.39(10) . . ?
C16 P1 C2 107.16(10) . . ?
C22 P1 C2 101.89(10) . . ?
C16 P1 Cu1 108.21(7) . . ?
C22 P1 Cu1 119.73(7) . . ?
C2 P1 Cu1 116.85(7) . . ?
C28 P2 C12 103.90(9) . . ?
C28 P2 C34 101.62(9) . . ?
C12 P2 C34 102.33(10) . . ?
C28 P2 Cu1 116.78(7) . . ?
C12 P2 Cu1 111.82(7) . . ?
C34 P2 Cu1 118.40(7) . . ?
C13 O1 C1 114.94(16) . . ?
C40 N1 Cu1 164.7(2) . . ?
C42 N2 Cu1 166.8(2) . . ?
C6 C1 O1 119.90(18) . . ?
C6 C1 C2 124.31(19) . . ?
O1 C1 C2 115.79(18) . . ?
C1 C2 C3 116.66(19) . . ?
C1 C2 P1 118.96(15) . . ?
C3 C2 P1 123.62(16) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 116.86(19) . . ?
C1 C6 C7 118.84(18) . . ?
C5 C6 C7 124.28(19) . . ?
C8 C7 C14 111.58(19) . . ?
C8 C7 C6 107.33(17) . . ?
C14 C7 C6 111.58(18) . . ?
C8 C7 C15 108.71(17) . . ?
C14 C7 C15 109.1(2) . . ?
C6 C7 C15 108.50(18) . . ?
C13 C8 C9 116.6(2) . . ?
C13 C8 C7 118.37(19) . . ?
C9 C8 C7 125.0(2) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 117.47(19) . . ?
C11 C12 P2 125.44(17) . . ?
C13 C12 P2 116.90(16) . . ?
O1 C13 C8 120.55(19) . . ?
O1 C13 C12 115.37(18) . . ?
C8 C13 C12 124.1(2) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.3(2) . . ?
C21 C16 P1 124.66(17) . . ?
C17 C16 P1 115.99(17) . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.8(2) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C27 119.3(2) . . ?
C23 C22 P1 122.12(17) . . ?
C27 C22 P1 118.52(17) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.1(2) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C33 C28 C29 119.4(2) . . ?
C33 C28 P2 123.33(17) . . ?
C29 C28 P2 117.14(16) . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.1(2) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C39 119.2(2) . . ?
C35 C34 P2 119.13(16) . . ?
C39 C34 P2 121.68(16) . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C34 120.3(2) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
N1 C40 C41 179.7(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 C43 179.5(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl1 C44 Cl2 111.63(17) . . ?
Cl1 C44 H44A 109.3 . . ?
Cl2 C44 H44A 109.3 . . ?
Cl1 C44 H44B 109.3 . . ?
Cl2 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
Cl3 C45 Cl4 111.63(17) . . ?
Cl3 C45 H45A 109.3 . . ?
Cl4 C45 H45A 109.3 . . ?
Cl3 C45 H45B 109.3 . . ?
Cl4 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
F3A P3 F6A 80.1(12) . . ?
F3A P3 F1 86.4(8) . . ?
F6A P3 F1 80.0(9) . . ?
F1 P3 F4 88.77(15) . . ?
F1 P3 F5 92.31(15) . . ?
F4 P3 F5 89.71(17) . . ?
F1 P3 F6 89.72(13) . . ?
F4 P3 F6 92.19(17) . . ?
F5 P3 F6 177.25(15) . . ?
F1 P3 F3 91.74(12) . . ?
F4 P3 F3 179.28(14) . . ?
F5 P3 F3 89.76(14) . . ?
F6 P3 F3 88.31(13) . . ?
F3A P3 F2 94.4(8) . . ?
F6A P3 F2 98.5(9) . . ?
F1 P3 F2 178.23(13) . . ?
F4 P3 F2 91.26(14) . . ?
F5 P3 F2 89.46(13) . . ?
F6 P3 F2 88.51(12) . . ?
F3 P3 F2 88.25(11) . . ?
F3A P3 F5A 99.7(13) . . ?
F6A P3 F5A 175.1(12) . . ?
F1 P3 F5A 95.0(8) . . ?
F2 P3 F5A 86.4(8) . . ?
F3A P3 F4A 173.2(13) . . ?
F6A P3 F4A 96.4(13) . . ?
F1 P3 F4A 98.9(9) . . ?
F2 P3 F4A 80.3(9) . . ?
F5A P3 F4A 84.2(13) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46 C47 C48 113.5(2) . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C48 C48 C47 115.4(3) 2_675 . ?
C48 C48 H48A 108.4 2_675 . ?
C47 C48 H48A 108.4 . . ?
C48 C48 H48B 108.4 2_675 . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0259(19) . ?
Cu1 N1 2.040(2) . ?
Cu1 P1 2.2758(6) . ?
Cu1 P2 2.2761(6) . ?
P1 C16 1.823(2) . ?
P1 C22 1.827(2) . ?
P1 C2 1.833(2) . ?
P2 C28 1.823(2) . ?
P2 C12 1.826(2) . ?
P2 C34 1.829(2) . ?
O1 C13 1.384(3) . ?
O1 C1 1.390(2) . ?
N1 C40 1.134(3) . ?
N2 C42 1.135(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.530(3) . ?
C7 C8 1.526(3) . ?
C7 C14 1.528(3) . ?
C7 C15 1.543(3) . ?
C8 C13 1.390(3) . ?
C8 C9 1.402(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.388(3) . ?
C16 C17 1.401(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 C27 1.395(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.393(3) . ?
C28 C29 1.398(3) . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 C39 1.401(3) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.460(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.455(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
Cl1 C44 1.758(3) . ?
Cl2 C44 1.763(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Cl3 C45 1.757(4) . ?
Cl4 C45 1.771(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
P3 F3A 1.400(18) . ?
P3 F6A 1.406(19) . ?
P3 F1 1.582(2) . ?
P3 F4 1.583(2) . ?
P3 F5 1.591(2) . ?
P3 F6 1.601(2) . ?
P3 F3 1.606(2) . ?
P3 F2 1.6095(19) . ?
P3 F5A 1.66(2) . ?
P3 F4A 1.71(3) . ?
C46 C47 1.505(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.527(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C48 1.506(5) 2_675 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 O1 C1 C6 -36.0(3) . . . . ?
C13 O1 C1 C2 143.11(18) . . . . ?
C6 C1 C2 C3 -3.3(3) . . . . ?
O1 C1 C2 C3 177.62(18) . . . . ?
C6 C1 C2 P1 167.10(17) . . . . ?
O1 C1 C2 P1 -12.0(2) . . . . ?
C16 P1 C2 C1 84.03(18) . . . . ?
C22 P1 C2 C1 -169.94(16) . . . . ?
Cu1 P1 C2 C1 -37.51(18) . . . . ?
C16 P1 C2 C3 -106.29(19) . . . . ?
C22 P1 C2 C3 -0.3(2) . . . . ?
Cu1 P1 C2 C3 132.18(16) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
P1 C2 C3 C4 -168.54(17) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
O1 C1 C6 C5 -178.15(18) . . . . ?
C2 C1 C6 C5 2.8(3) . . . . ?
O1 C1 C6 C7 0.4(3) . . . . ?
C2 C1 C6 C7 -178.66(19) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 -178.8(2) . . . . ?
C1 C6 C7 C8 33.3(3) . . . . ?
C5 C6 C7 C8 -148.3(2) . . . . ?
C1 C6 C7 C14 155.8(2) . . . . ?
C5 C6 C7 C14 -25.7(3) . . . . ?
C1 C6 C7 C15 -84.0(2) . . . . ?
C5 C6 C7 C15 94.4(2) . . . . ?
C14 C7 C8 C13 -157.59(19) . . . . ?
C6 C7 C8 C13 -35.1(2) . . . . ?
C15 C7 C8 C13 82.1(2) . . . . ?
C14 C7 C8 C9 25.3(3) . . . . ?
C6 C7 C8 C9 147.8(2) . . . . ?
C15 C7 C8 C9 -95.0(2) . . . . ?
C13 C8 C9 C10 -0.9(3) . . . . ?
C7 C8 C9 C10 176.25(19) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C10 C11 C12 P2 173.63(16) . . . . ?
C28 P2 C12 C11 111.10(18) . . . . ?
C34 P2 C12 C11 5.6(2) . . . . ?
Cu1 P2 C12 C11 -122.09(17) . . . . ?
C28 P2 C12 C13 -74.10(17) . . . . ?
C34 P2 C12 C13 -179.56(15) . . . . ?
Cu1 P2 C12 C13 52.70(16) . . . . ?
C1 O1 C13 C8 34.2(2) . . . . ?
C1 O1 C13 C12 -145.57(18) . . . . ?
C9 C8 C13 O1 -179.37(17) . . . . ?
C7 C8 C13 O1 3.3(3) . . . . ?
C9 C8 C13 C12 0.4(3) . . . . ?
C7 C8 C13 C12 -176.98(18) . . . . ?
C11 C12 C13 O1 -179.60(17) . . . . ?
P2 C12 C13 O1 5.2(2) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
P2 C12 C13 C8 -174.58(16) . . . . ?
C22 P1 C16 C21 -116.7(2) . . . . ?
C2 P1 C16 C21 -10.3(2) . . . . ?
Cu1 P1 C16 C21 116.54(19) . . . . ?
C22 P1 C16 C17 65.62(18) . . . . ?
C2 P1 C16 C17 172.02(17) . . . . ?
Cu1 P1 C16 C17 -61.16(18) . . . . ?
C21 C16 C17 C18 1.2(3) . . . . ?
P1 C16 C17 C18 179.01(18) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
P1 C16 C21 C20 -177.78(19) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C16 P1 C22 C23 32.2(2) . . . . ?
C2 P1 C22 C23 -78.3(2) . . . . ?
Cu1 P1 C22 C23 151.02(16) . . . . ?
C16 P1 C22 C27 -149.39(18) . . . . ?
C2 P1 C22 C27 100.12(18) . . . . ?
Cu1 P1 C22 C27 -30.6(2) . . . . ?
C27 C22 C23 C24 -0.7(3) . . . . ?
P1 C22 C23 C24 177.72(18) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
P1 C22 C27 C26 -176.99(17) . . . . ?
C25 C26 C27 C22 -0.8(3) . . . . ?
C12 P2 C28 C33 -9.9(2) . . . . ?
C34 P2 C28 C33 96.08(19) . . . . ?
Cu1 P2 C28 C33 -133.55(17) . . . . ?
C12 P2 C28 C29 173.79(17) . . . . ?
C34 P2 C28 C29 -80.22(18) . . . . ?
Cu1 P2 C28 C29 50.15(18) . . . . ?
C33 C28 C29 C30 -1.0(3) . . . . ?
P2 C28 C29 C30 175.49(17) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C29 C28 C33 C32 0.6(3) . . . . ?
P2 C28 C33 C32 -175.62(17) . . . . ?
C31 C32 C33 C28 0.4(3) . . . . ?
C28 P2 C34 C35 151.53(17) . . . . ?
C12 P2 C34 C35 -101.26(18) . . . . ?
Cu1 P2 C34 C35 22.2(2) . . . . ?
C28 P2 C34 C39 -29.1(2) . . . . ?
C12 P2 C34 C39 78.08(19) . . . . ?
Cu1 P2 C34 C39 -158.49(16) . . . . ?
C39 C34 C35 C36 -1.4(3) . . . . ?
P2 C34 C35 C36 177.99(17) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C37 C38 C39 C34 0.0(4) . . . . ?
C35 C34 C39 C38 1.0(3) . . . . ?
P2 C34 C39 C38 -178.31(18) . . . . ?
C46 C47 C48 C48 67.9(4) . . . 2_675 ?
