#------------------------------------------------------------------------------
#$Date: 2017-07-25 12:03:35 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/07/2020787.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020787
loop_
_publ_author_name
'Shou, Rong-Er'
'Song, Li'
'Chai, Wen-Xiang'
'Qin, Lai-Shun'
'Wang, Tian-Gen'
_publ_section_title
;
 A new phosphorescent heteroleptic cuprous complex with a neutral
 2-methylquinolin-8-ol ligand: synthesis, structure characterization,
 properties and TD--DFT calculations
;
_journal_coeditor_code           OV3091
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              486
_journal_page_last               491
_journal_paper_doi               10.1107/S2053229617007549
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C10 H9 N O) (C39 H32 O P2)] P F6'
_chemical_formula_moiety         'C49 H41 Cu N O2 P2 +, F6 P -'
_chemical_formula_sum            'C49 H41 Cu F6 N O2 P3'
_chemical_formula_weight         946.28
_chemical_name_systematic
;[9,9-Dimethyl-4,5-bis(diphenylphosphanyl)-9H-xanthene-κ²P,P](2-methylquinolin-8-ol-κ²N,O)copper(I)
hexafluorophosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.079(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5376(6)
_cell_length_b                   21.5025(14)
_cell_length_c                   19.9462(19)
_cell_measurement_reflns_used    3939
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.5015
_cell_measurement_theta_min      3.0156
_cell_volume                     4462.9(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.567
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            brown--yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10570
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0643
_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)+(0.0870P)²+3.1320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                6277
_reflns_number_total             10570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3091sup1.cif
_cod_data_source_block           I
_cod_database_code               2020787
_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.
;
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cu Cu1 0.35844(4) 0.24536(2) 0.48474(2) 0.04201(16) Uani d 1
P P1 0.18848(9) 0.20212(4) 0.52757(5) 0.0399(2) Uani d 1
P P2 0.31549(8) 0.32818(5) 0.41537(5) 0.0390(2) Uani d 1
O O1 0.4361(3) 0.16039(15) 0.43613(17) 0.0664(9) Uani d 1
H H1 0.4187 0.1374 0.4011 0.100 Uiso d 1
O O2 0.1577(2) 0.33440(12) 0.51944(12) 0.0439(6) Uani d 1
N N1 0.5361(3) 0.23085(17) 0.54151(17) 0.0501(8) Uani d 1
C C1 0.5897(3) 0.1733(2) 0.5344(2) 0.0517(10) Uani d 1
C C2 0.5345(4) 0.1345(2) 0.4804(2) 0.0549(11) Uani d 1
C C3 0.5800(5) 0.0765(2) 0.4733(3) 0.0757(14) Uani d 1
H H3 0.5437 0.0514 0.4374 0.091 Uiso calc 1
C C4 0.6839(6) 0.0543(3) 0.5214(4) 0.0945(19) Uani d 1
H H4 0.7135 0.0139 0.5177 0.113 Uiso calc 1
C C5 0.7401(5) 0.0909(3) 0.5724(3) 0.0851(17) Uani d 1
H H5 0.8092 0.0758 0.6027 0.102 Uiso calc 1
C C6 0.6961(4) 0.1514(3) 0.5802(3) 0.0677(14) Uani d 1
C C7 0.7517(5) 0.1927(3) 0.6313(3) 0.0818(16) Uani d 1
H H7 0.8228 0.1803 0.6621 0.098 Uiso calc 1
C C8 0.7018(5) 0.2506(3) 0.6357(3) 0.0812(17) Uani d 1
H H8 0.7404 0.2785 0.6683 0.097 Uiso calc 1
C C9 0.5915(4) 0.2680(2) 0.5904(2) 0.0595(11) Uani d 1
C C10 0.5292(6) 0.3297(2) 0.5979(3) 0.0898(18) Uani d 1
H H10A 0.5196 0.3516 0.5554 0.135 Uiso calc 1
H H10B 0.5819 0.3537 0.6321 0.135 Uiso calc 1
H H10C 0.4462 0.3234 0.6108 0.135 Uiso calc 1
C C11 0.2076(4) 0.12609(18) 0.5690(2) 0.0454(9) Uani d 1
C C12 0.3279(4) 0.1089(2) 0.6028(2) 0.0519(10) Uani d 1
H H12 0.3971 0.1358 0.6031 0.062 Uiso calc 1
C C13 0.3460(5) 0.0525(2) 0.6356(2) 0.0658(13) Uani d 1
H H13 0.4270 0.0414 0.6581 0.079 Uiso calc 1
C C14 0.2442(6) 0.0129(2) 0.6352(3) 0.0725(14) Uani d 1
H H14 0.2562 -0.0252 0.6574 0.087 Uiso calc 1
C C15 0.1252(5) 0.0289(2) 0.6025(3) 0.0743(14) Uani d 1
H H15 0.0569 0.0015 0.6022 0.089 Uiso calc 1
C C16 0.1051(4) 0.0852(2) 0.5698(2) 0.0595(11) Uani d 1
H H16 0.0233 0.0959 0.5482 0.071 Uiso calc 1
C C17 0.0411(3) 0.19129(18) 0.4671(2) 0.0446(9) Uani d 1
C C18 0.0448(4) 0.1507(2) 0.4136(2) 0.0560(11) Uani d 1
H H18 0.1218 0.1312 0.4091 0.067 Uiso calc 1
C C19 -0.0643(5) 0.1386(2) 0.3666(3) 0.0712(14) Uani d 1
H H19 -0.0607 0.1110 0.3310 0.085 Uiso calc 1
C C20 -0.1769(5) 0.1677(3) 0.3732(3) 0.0771(16) Uani d 1
H H20 -0.2502 0.1600 0.3417 0.093 Uiso calc 1
C C21 -0.1830(4) 0.2078(3) 0.4251(3) 0.0757(15) Uani d 1
H H21 -0.2603 0.2274 0.4287 0.091 Uiso calc 1
C C22 -0.0743(4) 0.2201(2) 0.4731(2) 0.0598(11) Uani d 1
H H22 -0.0794 0.2474 0.5088 0.072 Uiso calc 1
C C23 0.1407(3) 0.25128(17) 0.59370(19) 0.0415(8) Uani d 1
C C24 0.1136(4) 0.2307(2) 0.6556(2) 0.0535(10) Uani d 1
H H24 0.1138 0.1882 0.6645 0.064 Uiso calc 1
C C25 0.0864(5) 0.2715(2) 0.7042(2) 0.0625(12) Uani d 1
H H25 0.0665 0.2565 0.7451 0.075 Uiso calc 1
C C26 0.0885(4) 0.3351(2) 0.6925(2) 0.0596(11) Uani d 1
H H26 0.0722 0.3624 0.7263 0.072 Uiso calc 1
C C27 0.1144(4) 0.35883(19) 0.6311(2) 0.0477(9) Uani d 1
C C28 0.1379(3) 0.31585(17) 0.58318(19) 0.0406(8) Uani d 1
C C29 0.1099(4) 0.4276(2) 0.6129(2) 0.0561(11) Uani d 1
C C30 0.1478(7) 0.4687(3) 0.6763(3) 0.102(2) Uani d 1
H H30A 0.2355 0.4606 0.6956 0.153 Uiso calc 1
H H30B 0.0929 0.4594 0.7091 0.153 Uiso calc 1
H H30C 0.1385 0.5117 0.6636 0.153 Uiso calc 1
C C31 -0.0285(4) 0.4433(2) 0.5803(3) 0.0793(16) Uani d 1
H H31A -0.0347 0.4869 0.5699 0.119 Uiso calc 1
H H31B -0.0864 0.4332 0.6113 0.119 Uiso calc 1
H H31C -0.0509 0.4197 0.5392 0.119 Uiso calc 1
C C32 0.1990(4) 0.43880(18) 0.5609(2) 0.0470(9) Uani d 1
C C33 0.2156(3) 0.39230(16) 0.51543(19) 0.0408(8) Uani d 1
C C34 0.2892(3) 0.39792(16) 0.4638(2) 0.0398(8) Uani d 1
C C35 0.3452(4) 0.45553(19) 0.4563(2) 0.0526(10) Uani d 1
H H35 0.3929 0.4619 0.4215 0.063 Uiso calc 1
C C36 0.3303(4) 0.5034(2) 0.5006(3) 0.0611(12) Uani d 1
H H36 0.3680 0.5418 0.4952 0.073 Uiso calc 1
C C37 0.2607(4) 0.4950(2) 0.5523(2) 0.0583(11) Uani d 1
H H37 0.2543 0.5274 0.5824 0.070 Uiso calc 1
C C38 0.4366(3) 0.35287(18) 0.3645(2) 0.0445(9) Uani d 1
C C39 0.5612(4) 0.3338(2) 0.3840(2) 0.0556(11) Uani d 1
H H39 0.5819 0.3086 0.4221 0.067 Uiso calc 1
C C40 0.6559(4) 0.3517(2) 0.3476(3) 0.0668(13) Uani d 1
H H40 0.7403 0.3389 0.3615 0.080 Uiso calc 1
C C41 0.6265(4) 0.3878(2) 0.2918(3) 0.0616(12) Uani d 1
H H41 0.6908 0.3993 0.2673 0.074 Uiso calc 1
C C42 0.5038(4) 0.4077(2) 0.2713(3) 0.0665(13) Uani d 1
H H42 0.4843 0.4331 0.2333 0.080 Uiso calc 1
C C43 0.4083(4) 0.3896(2) 0.3075(2) 0.0597(12) Uani d 1
H H43 0.3241 0.4023 0.2932 0.072 Uiso calc 1
C C44 0.1699(3) 0.32183(18) 0.35321(19) 0.0419(8) Uani d 1
C C45 0.1440(4) 0.2647(2) 0.3219(2) 0.0584(11) Uani d 1
H H45 0.1991 0.2312 0.3334 0.070 Uiso calc 1
C C46 0.0346(5) 0.2577(2) 0.2730(3) 0.0719(14) Uani d 1
H H46 0.0162 0.2194 0.2521 0.086 Uiso calc 1
C C47 -0.0451(5) 0.3068(3) 0.2557(3) 0.0770(15) Uani d 1
H H47 -0.1183 0.3018 0.2234 0.092 Uiso calc 1
C C48 -0.0179(4) 0.3633(3) 0.2858(3) 0.0790(16) Uani d 1
H H48 -0.0718 0.3970 0.2729 0.095 Uiso calc 1
C C49 0.0874(4) 0.3710(2) 0.3345(2) 0.0600(12) Uani d 1
H H49 0.1038 0.4095 0.3552 0.072 Uiso calc 1
P P3 0.27828(15) 0.06274(7) 0.27776(8) 0.0782(4) Uani d 1
F F1 0.2925(5) 0.0686(3) 0.3584(2) 0.167(2) Uani d 1
F F2 0.2978(8) -0.0060(3) 0.2826(4) 0.246(4) Uani d 1
F F3 0.4268(5) 0.0636(3) 0.2922(3) 0.199(3) Uani d 1
F F4 0.2743(8) 0.0649(5) 0.2037(3) 0.288(5) Uani d 1
F F5 0.2625(11) 0.1297(3) 0.2790(4) 0.308(6) Uani d 1
F F6 0.1407(5) 0.0530(5) 0.2722(5) 0.293(5) Uani d 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_publ_flag
P2 Cu1 P1 117.03(4) y
P2 Cu1 O1 114.98(9) y
O1 Cu1 P1 100.77(10) y
N1 Cu1 P1 115.44(10) y
N1 Cu1 P2 122.36(10) y
N1 Cu1 O1 75.86(12) y
C11 P1 Cu1 119.54(13) ?
C17 P1 Cu1 115.93(13) ?
C17 P1 C11 101.92(17) ?
C23 P1 Cu1 110.78(12) ?
C23 P1 C11 102.39(18) ?
C23 P1 C17 104.43(18) ?
C34 P2 Cu1 110.85(13) ?
C34 P2 C38 103.41(17) ?
C38 P2 Cu1 118.62(13) ?
C44 P2 Cu1 115.12(13) ?
C44 P2 C34 103.86(16) ?
C44 P2 C38 103.36(17) ?
Cu1 O1 H1 140.2 ?
C2 O1 Cu1 109.7(3) ?
C2 O1 H1 109.7 ?
C28 O2 C33 116.2(3) ?
C1 N1 Cu1 115.7(3) ?
C9 N1 Cu1 125.0(3) ?
C9 N1 C1 118.5(4) ?
N1 C1 C2 118.9(4) ?
N1 C1 C6 122.1(4) ?
C6 C1 C2 119.0(4) ?
O1 C2 C1 115.4(4) ?
C3 C2 O1 123.5(4) ?
C3 C2 C1 121.0(4) ?
C2 C3 H3 120.4 ?
C2 C3 C4 119.1(6) ?
C4 C3 H3 120.4 ?
C3 C4 H4 119.5 ?
C5 C4 C3 121.0(6) ?
C5 C4 H4 119.5 ?
C4 C5 H5 119.5 ?
C4 C5 C6 120.9(5) ?
C6 C5 H5 119.5 ?
C5 C6 C1 118.8(5) ?
C5 C6 C7 124.0(5) ?
C7 C6 C1 117.1(5) ?
C6 C7 H7 119.9 ?
C8 C7 C6 120.2(4) ?
C8 C7 H7 119.9 ?
C7 C8 H8 120.3 ?
C7 C8 C9 119.4(5) ?
C9 C8 H8 120.3 ?
N1 C9 C8 122.5(5) ?
N1 C9 C10 117.3(4) ?
C8 C9 C10 120.2(4) ?
C9 C10 H10A 109.5 ?
C9 C10 H10B 109.5 ?
C9 C10 H10C 109.5 ?
H10A C10 H10B 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
C12 C11 P1 118.9(3) ?
C12 C11 C16 118.4(4) ?
C16 C11 P1 122.6(3) ?
C11 C12 H12 119.6 ?
C13 C12 C11 120.8(4) ?
C13 C12 H12 119.6 ?
C12 C13 H13 120.1 ?
C14 C13 C12 119.7(4) ?
C14 C13 H13 120.1 ?
C13 C14 H14 119.8 ?
C15 C14 C13 120.4(4) ?
C15 C14 H14 119.8 ?
C14 C15 H15 119.6 ?
C14 C15 C16 120.7(5) ?
C16 C15 H15 119.6 ?
C11 C16 H16 120.0 ?
C15 C16 C11 119.9(4) ?
C15 C16 H16 120.0 ?
C18 C17 P1 117.7(3) ?
C18 C17 C22 118.8(4) ?
C22 C17 P1 123.4(3) ?
C17 C18 H18 119.4 ?
C17 C18 C19 121.2(4) ?
C19 C18 H18 119.4 ?
C18 C19 H19 120.4 ?
C20 C19 C18 119.2(5) ?
C20 C19 H19 120.4 ?
C19 C20 H20 119.6 ?
C21 C20 C19 120.7(5) ?
C21 C20 H20 119.6 ?
C20 C21 H21 119.6 ?
C20 C21 C22 120.8(5) ?
C22 C21 H21 119.6 ?
C17 C22 C21 119.3(5) ?
C17 C22 H22 120.4 ?
C21 C22 H22 120.4 ?
C24 C23 P1 125.5(3) ?
C24 C23 C28 116.6(4) ?
C28 C23 P1 117.9(3) ?
C23 C24 H24 119.3 ?
C25 C24 C23 121.5(4) ?
C25 C24 H24 119.3 ?
C24 C25 H25 120.0 ?
C24 C25 C26 120.0(4) ?
C26 C25 H25 120.0 ?
C25 C26 H26 119.3 ?
C25 C26 C27 121.4(4) ?
C27 C26 H26 119.3 ?
C26 C27 C29 124.3(4) ?
C28 C27 C26 116.4(4) ?
C28 C27 C29 119.1(4) ?
O2 C28 C23 114.9(3) ?
O2 C28 C27 121.0(3) ?
C27 C28 C23 124.1(4) ?
C27 C29 C30 111.5(4) ?
C27 C29 C31 107.9(4) ?
C27 C29 C32 108.5(3) ?
C31 C29 C30 109.1(4) ?
C32 C29 C30 111.1(4) ?
C32 C29 C31 108.8(4) ?
C29 C30 H30A 109.5 ?
C29 C30 H30B 109.5 ?
C29 C30 H30C 109.5 ?
H30A C30 H30B 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
C29 C31 H31A 109.5 ?
C29 C31 H31B 109.5 ?
C29 C31 H31C 109.5 ?
H31A C31 H31B 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 109.5 ?
C33 C32 C29 119.3(4) ?
C33 C32 C37 115.8(4) ?
C37 C32 C29 124.8(4) ?
C32 C33 O2 120.5(3) ?
C32 C33 C34 124.6(3) ?
C34 C33 O2 114.9(3) ?
C33 C34 P2 118.0(3) ?
C33 C34 C35 116.9(4) ?
C35 C34 P2 124.9(3) ?
C34 C35 H35 119.9 ?
C36 C35 C34 120.2(4) ?
C36 C35 H35 119.9 ?
C35 C36 H36 119.6 ?
C37 C36 C35 120.7(4) ?
C37 C36 H36 119.6 ?
C32 C37 H37 119.2 ?
C36 C37 C32 121.6(4) ?
C36 C37 H37 119.2 ?
C39 C38 P2 118.5(3) ?
C39 C38 C43 118.5(4) ?
C43 C38 P2 123.0(3) ?
C38 C39 H39 119.8 ?
C38 C39 C40 120.5(4) ?
C40 C39 H39 119.8 ?
C39 C40 H40 119.9 ?
C41 C40 C39 120.2(4) ?
C41 C40 H40 119.9 ?
C40 C41 H41 119.6 ?
C40 C41 C42 120.7(4) ?
C42 C41 H41 119.6 ?
C41 C42 H42 120.4 ?
C41 C42 C43 119.2(5) ?
C43 C42 H42 120.4 ?
C38 C43 C42 120.8(4) ?
C38 C43 H43 119.6 ?
C42 C43 H43 119.6 ?
C45 C44 P2 117.3(3) ?
C49 C44 P2 123.6(3) ?
C49 C44 C45 119.1(4) ?
C44 C45 H45 120.3 ?
C44 C45 C46 119.5(4) ?
C46 C45 H45 120.3 ?
C45 C46 H46 119.9 ?
C47 C46 C45 120.2(5) ?
C47 C46 H46 119.9 ?
C46 C47 H47 119.9 ?
C46 C47 C48 120.1(4) ?
C48 C47 H47 119.9 ?
C47 C48 H48 119.6 ?
C49 C48 C47 120.7(5) ?
C49 C48 H48 119.6 ?
C44 C49 H49 119.8 ?
C48 C49 C44 120.4(4) ?
C48 C49 H49 119.8 ?
F2 P3 F1 91.3(4) ?
F2 P3 F3 82.8(4) ?
F3 P3 F1 83.1(3) ?
F4 P3 F1 172.7(5) ?
F4 P3 F2 94.4(5) ?
F4 P3 F3 93.1(4) ?
F5 P3 F1 84.1(4) ?
F5 P3 F2 175.4(5) ?
F5 P3 F3 95.8(5) ?
F5 P3 F4 90.0(5) ?
F5 P3 F6 91.6(6) ?
F6 P3 F1 91.3(4) ?
F6 P3 F2 89.3(5) ?
F6 P3 F3 170.2(6) ?
F6 P3 F4 93.3(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 P1 2.2989(10) y
Cu1 P2 2.2569(11) y
Cu1 O1 2.280(3) y
Cu1 N1 2.053(3) y
P1 C11 1.829(4) ?
P1 C17 1.825(4) ?
P1 C23 1.822(4) ?
P2 C34 1.828(4) ?
P2 C38 1.829(4) ?
P2 C44 1.819(4) ?
O1 H1 0.8515 ?
O1 C2 1.371(5) ?
O2 C28 1.380(4) ?
O2 C33 1.394(4) ?
N1 C1 1.376(5) ?
N1 C9 1.323(5) ?
C1 C2 1.414(6) ?
C1 C6 1.410(6) ?
C2 C3 1.352(6) ?
C3 H3 0.9300 ?
C3 C4 1.419(8) ?
C4 H4 0.9300 ?
C4 C5 1.346(9) ?
C5 H5 0.9300 ?
C5 C6 1.398(8) ?
C6 C7 1.407(8) ?
C7 H7 0.9300 ?
C7 C8 1.361(8) ?
C8 H8 0.9300 ?
C8 C9 1.405(6) ?
C9 C10 1.498(7) ?
C10 H10A 0.9600 ?
C10 H10B 0.9600 ?
C10 H10C 0.9600 ?
C11 C12 1.388(5) ?
C11 C16 1.395(6) ?
C12 H12 0.9300 ?
C12 C13 1.377(6) ?
C13 H13 0.9300 ?
C13 C14 1.370(7) ?
C14 H14 0.9300 ?
C14 C15 1.363(7) ?
C15 H15 0.9300 ?
C15 C16 1.375(6) ?
C16 H16 0.9300 ?
C17 C18 1.383(6) ?
C17 C22 1.388(6) ?
C18 H18 0.9300 ?
C18 C19 1.389(6) ?
C19 H19 0.9300 ?
C19 C20 1.367(7) ?
C20 H20 0.9300 ?
C20 C21 1.356(8) ?
C21 H21 0.9300 ?
C21 C22 1.398(7) ?
C22 H22 0.9300 ?
C23 C24 1.384(6) ?
C23 C28 1.404(5) ?
C24 H24 0.9300 ?
C24 C25 1.371(6) ?
C25 H25 0.9300 ?
C25 C26 1.388(6) ?
C26 H26 0.9300 ?
C26 C27 1.392(6) ?
C27 C28 1.380(5) ?
C27 C29 1.522(6) ?
C29 C30 1.543(7) ?
C29 C31 1.538(6) ?
C29 C32 1.523(6) ?
C30 H30A 0.9600 ?
C30 H30B 0.9600 ?
C30 H30C 0.9600 ?
C31 H31A 0.9600 ?
C31 H31B 0.9600 ?
C31 H31C 0.9600 ?
C32 C33 1.380(5) ?
C32 C37 1.395(6) ?
C33 C34 1.389(5) ?
C34 C35 1.390(5) ?
C35 H35 0.9300 ?
C35 C36 1.382(6) ?
C36 H36 0.9300 ?
C36 C37 1.368(6) ?
C37 H37 0.9300 ?
C38 C39 1.372(5) ?
C38 C43 1.377(6) ?
C39 H39 0.9300 ?
C39 C40 1.379(6) ?
C40 H40 0.9300 ?
C40 C41 1.352(7) ?
C41 H41 0.9300 ?
C41 C42 1.362(6) ?
C42 H42 0.9300 ?
C42 C43 1.384(6) ?
C43 H43 0.9300 ?
C44 C45 1.386(6) ?
C44 C49 1.382(6) ?
C45 H45 0.9300 ?
C45 C46 1.396(6) ?
C46 H46 0.9300 ?
C46 C47 1.358(7) ?
C47 H47 0.9300 ?
C47 C48 1.366(8) ?
C48 H48 0.9300 ?
C48 C49 1.365(6) ?
C49 H49 0.9300 ?
P3 F1 1.596(5) ?
P3 F2 1.493(6) ?
P3 F3 1.546(5) ?
P3 F4 1.472(5) ?
P3 F5 1.449(6) ?
P3 F6 1.452(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 F1 0.85 2.08 2.802(6) 142.1
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
Cu1 P1 C11 C12 30.5(4)
Cu1 P1 C11 C16 -151.3(3)
Cu1 P1 C17 C18 63.6(3)
Cu1 P1 C17 C22 -118.3(3)
Cu1 P1 C23 C24 -135.0(3)
Cu1 P1 C23 C28 41.2(3)
Cu1 P2 C34 C33 -42.4(3)
Cu1 P2 C34 C35 132.5(3)
Cu1 P2 C38 C39 -19.4(4)
Cu1 P2 C38 C43 160.4(3)
Cu1 P2 C44 C45 -40.5(3)
Cu1 P2 C44 C49 141.6(3)
Cu1 O1 C2 C1 -17.5(4)
Cu1 O1 C2 C3 164.1(4)
Cu1 N1 C1 C2 12.9(5)
Cu1 N1 C1 C6 -165.7(3)
Cu1 N1 C9 C8 168.3(4)
Cu1 N1 C9 C10 -9.6(6)
P1 C11 C12 C13 178.9(3)
P1 C11 C16 C15 -179.2(4)
P1 C17 C18 C19 178.1(3)
P1 C17 C22 C21 -178.5(3)
P1 C23 C24 C25 175.7(3)
P1 C23 C28 O2 7.3(4)
P1 C23 C28 C27 -174.2(3)
P2 C34 C35 C36 -172.8(3)
P2 C38 C39 C40 -179.4(4)
P2 C38 C43 C42 179.2(4)
P2 C44 C45 C46 -178.9(4)
P2 C44 C49 C48 177.8(4)
O1 C2 C3 C4 178.9(5)
O2 C33 C34 P2 -6.8(4)
O2 C33 C34 C35 177.9(3)
N1 C1 C2 O1 4.7(6)
N1 C1 C2 C3 -176.8(4)
N1 C1 C6 C5 175.9(4)
N1 C1 C6 C7 -4.3(7)
C1 N1 C9 C8 -0.7(7)
C1 N1 C9 C10 -178.6(4)
C1 C2 C3 C4 0.7(8)
C1 C6 C7 C8 0.9(8)
C2 C1 C6 C5 -2.7(7)
C2 C1 C6 C7 177.1(4)
C2 C3 C4 C5 -2.3(9)
C3 C4 C5 C6 1.3(9)
C4 C5 C6 C1 1.2(8)
C4 C5 C6 C7 -178.6(6)
C5 C6 C7 C8 -179.3(5)
C6 C1 C2 O1 -176.6(4)
C6 C1 C2 C3 1.8(7)
C6 C7 C8 C9 2.4(9)
C7 C8 C9 N1 -2.6(8)
C7 C8 C9 C10 175.2(6)
C9 N1 C1 C2 -177.1(4)
C9 N1 C1 C6 4.3(6)
C11 P1 C17 C18 -67.9(4)
C11 P1 C17 C22 110.2(4)
C11 P1 C23 C24 -6.4(4)
C11 P1 C23 C28 169.7(3)
C11 C12 C13 C14 -0.1(7)
C12 C11 C16 C15 -1.0(7)
C12 C13 C14 C15 0.0(8)
C13 C14 C15 C16 -0.4(8)
C14 C15 C16 C11 1.0(8)
C16 C11 C12 C13 0.6(6)
C17 P1 C11 C12 159.7(3)
C17 P1 C11 C16 -22.1(4)
C17 P1 C23 C24 99.5(4)
C17 P1 C23 C28 -84.3(3)
C17 C18 C19 C20 0.4(7)
C18 C17 C22 C21 -0.5(6)
C18 C19 C20 C21 -0.3(8)
C19 C20 C21 C22 -0.2(8)
C20 C21 C22 C17 0.6(7)
C22 C17 C18 C19 0.0(6)
C23 P1 C11 C12 -92.4(3)
C23 P1 C11 C16 85.8(4)
C23 P1 C17 C18 -174.2(3)
C23 P1 C17 C22 3.9(4)
C23 C24 C25 C26 -1.5(7)
C24 C23 C28 O2 -176.2(3)
C24 C23 C28 C27 2.3(6)
C24 C25 C26 C27 1.8(7)
C25 C26 C27 C28 -0.1(6)
C25 C26 C27 C29 175.9(4)
C26 C27 C28 O2 176.5(3)
C26 C27 C28 C23 -2.0(6)
C26 C27 C29 C30 31.5(6)
C26 C27 C29 C31 -88.2(5)
C26 C27 C29 C32 154.1(4)
C27 C29 C32 C33 31.7(5)
C27 C29 C32 C37 -152.7(4)
C28 O2 C33 C32 -29.2(4)
C28 O2 C33 C34 150.2(3)
C28 C23 C24 C25 -0.5(6)
C28 C27 C29 C30 -152.6(4)
C28 C27 C29 C31 87.7(5)
C28 C27 C29 C32 -30.0(5)
C29 C27 C28 O2 0.3(5)
C29 C27 C28 C23 -178.2(4)
C29 C32 C33 O2 -3.8(5)
C29 C32 C33 C34 176.8(4)
C29 C32 C37 C36 -174.1(4)
C30 C29 C32 C33 154.5(4)
C30 C29 C32 C37 -29.9(6)
C31 C29 C32 C33 -85.4(5)
C31 C29 C32 C37 90.2(5)
C32 C33 C34 P2 172.6(3)
C32 C33 C34 C35 -2.7(5)
C33 O2 C28 C23 -150.3(3)
C33 O2 C28 C27 31.2(5)
C33 C32 C37 C36 1.6(6)
C33 C34 C35 C36 2.2(6)
C34 P2 C38 C39 103.7(3)
C34 P2 C38 C43 -76.4(4)
C34 P2 C44 C45 -161.9(3)
C34 P2 C44 C49 20.2(4)
C34 C35 C36 C37 0.1(6)
C35 C36 C37 C32 -2.1(7)
C37 C32 C33 O2 -179.8(3)
C37 C32 C33 C34 0.8(6)
C38 P2 C34 C33 -170.6(3)
C38 P2 C34 C35 4.3(4)
C38 P2 C44 C45 90.4(3)
C38 P2 C44 C49 -87.5(4)
C38 C39 C40 C41 -0.7(7)
C39 C38 C43 C42 -1.0(7)
C39 C40 C41 C42 0.8(8)
C40 C41 C42 C43 -1.1(8)
C41 C42 C43 C38 1.2(8)
C43 C38 C39 C40 0.7(7)
C44 P2 C34 C33 81.8(3)
C44 P2 C34 C35 -103.4(3)
C44 P2 C38 C39 -148.2(3)
C44 P2 C38 C43 31.6(4)
C44 C45 C46 C47 0.7(7)
C45 C44 C49 C48 -0.1(7)
C45 C46 C47 C48 0.6(8)
C46 C47 C48 C49 -1.6(9)
C47 C48 C49 C44 1.4(8)
C49 C44 C45 C46 -0.9(6)

_cod_database_fobs_code 2020787
