#------------------------------------------------------------------------------
#$Date: 2022-10-29 15:06:00 +0300 (Sat, 29 Oct 2022) $
#$Revision: 278873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022688.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_2022688
loop_
_publ_author_name
'Kong, Yu-Jie'
'Wang, Jian-Teng'
'Song, Li'
_publ_section_title
;
 A new heteroleptic cuprous polymer constructed by a cyanopyridine ligand
 exhibiting a supramolecular framework structure and luminescence
;
_journal_coeditor_code           OV3163
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622009809
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
'[Cu (C6 H4 N2) (C39 H32 O P2)] P F6, 3C H2 Cl2'
_chemical_formula_moiety         'C45 H36 Cu N2 O P2 +, F6 P -, 3(C H2 Cl2)'
_chemical_formula_sum            'C48 H42 Cl6 Cu F6 N2 O P3'
_chemical_formula_weight         1145.98
_chemical_name_systematic
'catena-Poly[[[(9,9-dimethyl-9H-xanthene-4,5-diyl)bis(diphenylphosphane)-κ²P,P'](pyridine-3-carbonitrile-κN³)copper(I)] hexafluorophosphate dichloromethane trisolvate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.933(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0438(7)
_cell_length_b                   13.4200(5)
_cell_length_c                   25.3937(9)
_cell_measurement_reflns_used    4906
_cell_measurement_temperature    174.1
_cell_measurement_theta_max      29.5391
_cell_measurement_theta_min      2.8771
_cell_volume                     5033.6(4)
_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
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      174.1
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Agilent Xcalibur Gemini ultra diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22749
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.883
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       needle
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.763
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10993
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0533
_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)+(0.0634P)²+0.8921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                7551
_reflns_number_total             10993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3163sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5033.6(3)
_cod_database_code               2022688
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.16585(2) 0.25474(2) 0.28100(2) 0.02295(11) Uani d 1 . .
P P1 0.24972(5) 0.36313(5) 0.33962(3) 0.02223(18) Uani d 1 . .
P P2 0.20860(5) 0.23639(5) 0.20026(3) 0.02247(18) Uani d 1 . .
O O1 0.23653(14) 0.43915(14) 0.23142(8) 0.0227(4) Uani d 1 . .
N N1 0.12634(17) 0.12360(18) 0.31193(10) 0.0256(5) Uani d 1 . .
N N2 -0.04654(18) -0.16452(19) 0.24208(11) 0.0298(6) Uani d 1 . .
C C1 0.0747(2) 0.0567(2) 0.28148(12) 0.0259(7) Uani d 1 . .
H H1 0.054130 0.070910 0.245384 0.031 Uiso calc 1 . .
C C2 0.0504(2) -0.0333(2) 0.30158(12) 0.0252(6) Uani d 1 . .
C C3 0.0783(2) -0.0551(2) 0.35522(13) 0.0335(8) Uani d 1 . .
H H3 0.061736 -0.114439 0.369663 0.040 Uiso calc 1 . .
C C4 0.1315(3) 0.0139(3) 0.38666(14) 0.0396(8) Uani d 1 . .
H H4 0.152142 0.001710 0.422964 0.048 Uiso calc 1 . .
C C5 0.1536(2) 0.1006(2) 0.36407(12) 0.0292(7) Uani d 1 . .
H H5 0.189672 0.146260 0.385975 0.035 Uiso calc 1 . .
C C6 -0.0042(2) -0.1044(2) 0.26696(13) 0.0278(7) Uani d 1 . .
C C7 0.2280(2) 0.3635(2) 0.40782(12) 0.0255(6) Uani d 1 . .
C C8 0.1431(2) 0.3363(2) 0.41521(13) 0.0306(7) Uani d 1 . .
H H8 0.099883 0.316077 0.385949 0.037 Uiso calc 1 . .
C C9 0.1211(3) 0.3387(3) 0.46602(14) 0.0393(8) Uani d 1 . .
H H9 0.063483 0.320494 0.470698 0.047 Uiso calc 1 . .
C C10 0.1852(3) 0.3683(3) 0.50930(14) 0.0433(9) Uani d 1 . .
H H10 0.170773 0.370819 0.543295 0.052 Uiso calc 1 . .
C C11 0.2701(3) 0.3939(3) 0.50233(13) 0.0461(10) Uani d 1 . .
H H11 0.313220 0.412879 0.531881 0.055 Uiso calc 1 . .
C C12 0.2929(2) 0.3920(2) 0.45220(13) 0.0356(8) Uani d 1 . .
H H12 0.350959 0.409516 0.448006 0.043 Uiso calc 1 . .
C C13 0.3726(2) 0.3568(2) 0.34805(12) 0.0259(7) Uani d 1 . .
C C14 0.4219(2) 0.4255(2) 0.32479(15) 0.0368(8) Uani d 1 . .
H H14 0.392505 0.478233 0.305020 0.044 Uiso calc 1 . .
C C15 0.5150(3) 0.4156(3) 0.33095(18) 0.0522(10) Uani d 1 . .
H H15 0.547777 0.461783 0.315100 0.063 Uiso calc 1 . .
C C16 0.5590(3) 0.3387(3) 0.36014(17) 0.0503(10) Uani d 1 . .
H H16 0.621593 0.333331 0.364719 0.060 Uiso calc 1 . .
C C17 0.5108(3) 0.2695(3) 0.38260(16) 0.0470(10) Uani d 1 . .
H H17 0.540606 0.216483 0.401930 0.056 Uiso calc 1 . .
C C18 0.4177(3) 0.2781(3) 0.37669(14) 0.0379(8) Uani d 1 . .
H H18 0.385225 0.230732 0.392023 0.046 Uiso calc 1 . .
C C19 0.2213(2) 0.4909(2) 0.31782(12) 0.0234(6) Uani d 1 . .
C C20 0.2015(2) 0.5657(2) 0.35142(13) 0.0296(7) Uani d 1 . .
H H20 0.208363 0.553830 0.388047 0.036 Uiso calc 1 . .
C C21 0.1718(2) 0.6578(2) 0.33101(13) 0.0355(8) Uani d 1 . .
H H21 0.158171 0.707144 0.353921 0.043 Uiso calc 1 . .
C C22 0.1623(2) 0.6770(2) 0.27691(13) 0.0323(8) Uani d 1 . .
H H22 0.141102 0.738985 0.263750 0.039 Uiso calc 1 . .
C C23 0.1839(2) 0.6055(2) 0.24150(11) 0.0241(6) Uani d 1 . .
C C24 0.2125(2) 0.5139(2) 0.26349(11) 0.0214(6) Uani d 1 . .
C C25 0.1886(2) 0.4370(2) 0.17910(11) 0.0224(6) Uani d 1 . .
C C26 0.1742(2) 0.3424(2) 0.15639(11) 0.0230(6) Uani d 1 . .
C C27 0.1288(2) 0.3382(2) 0.10334(12) 0.0314(7) Uani d 1 . .
H H27 0.117715 0.276777 0.086416 0.038 Uiso calc 1 . .
C C28 0.1001(2) 0.4243(2) 0.07560(13) 0.0353(8) Uani d 1 . .
H H28 0.070858 0.420023 0.039949 0.042 Uiso calc 1 . .
C C29 0.1138(2) 0.5166(2) 0.09965(12) 0.0307(7) Uani d 1 . .
H H29 0.092873 0.573483 0.080295 0.037 Uiso calc 1 . .
C C30 0.1589(2) 0.5252(2) 0.15293(12) 0.0246(6) Uani d 1 . .
C C31 0.1817(2) 0.6231(2) 0.18225(12) 0.0269(7) Uani d 1 . .
C C32 0.2777(2) 0.6545(3) 0.17542(14) 0.0401(9) Uani d 1 . .
H H32A 0.320009 0.602621 0.188686 0.060 Uiso calc 1 . .
H H32B 0.294793 0.714701 0.195216 0.060 Uiso calc 1 . .
H H32C 0.278075 0.665782 0.138126 0.060 Uiso calc 1 . .
C C33 0.1147(3) 0.7053(2) 0.15961(13) 0.0399(9) Uani d 1 . .
H H33A 0.133383 0.767132 0.177351 0.060 Uiso calc 1 . .
H H33B 0.055405 0.688112 0.165434 0.060 Uiso calc 1 . .
H H33C 0.113367 0.712330 0.121840 0.060 Uiso calc 1 . .
C C34 0.1640(2) 0.1285(2) 0.15984(11) 0.0248(6) Uani d 1 . .
C C35 0.0703(2) 0.1207(2) 0.14226(12) 0.0304(7) Uani d 1 . .
H H35 0.032643 0.171614 0.149842 0.037 Uiso calc 1 . .
C C36 0.0332(2) 0.0384(2) 0.11381(14) 0.0363(8) Uani d 1 . .
H H36 -0.029128 0.033944 0.102196 0.044 Uiso calc 1 . .
C C37 0.0884(3) -0.0371(2) 0.10265(15) 0.0411(9) Uani d 1 . .
H H37 0.063434 -0.092342 0.083159 0.049 Uiso calc 1 . .
C C38 0.1805(3) -0.0311(2) 0.12026(15) 0.0414(9) Uani d 1 . .
H H38 0.217603 -0.082739 0.113043 0.050 Uiso calc 1 . .
C C39 0.2182(2) 0.0515(2) 0.14867(13) 0.0331(7) Uani d 1 . .
H H39 0.280608 0.055129 0.160313 0.040 Uiso calc 1 . .
C C40 0.3290(2) 0.2264(2) 0.20243(12) 0.0274(7) Uani d 1 . .
C C41 0.3693(3) 0.2567(3) 0.16043(15) 0.0410(9) Uani d 1 . .
H H41 0.334636 0.287393 0.130620 0.049 Uiso calc 1 . .
C C42 0.4610(3) 0.2414(3) 0.16263(18) 0.0555(11) Uani d 1 . .
H H42 0.487688 0.261542 0.134212 0.067 Uiso calc 1 . .
C C43 0.5127(3) 0.1965(3) 0.20683(17) 0.0506(10) Uani d 1 . .
H H43 0.574257 0.186527 0.208253 0.061 Uiso calc 1 . .
C C44 0.4736(3) 0.1667(3) 0.24865(15) 0.0444(9) Uani d 1 . .
H H44 0.508551 0.136187 0.278425 0.053 Uiso calc 1 . .
C C45 0.3828(2) 0.1816(2) 0.24669(13) 0.0330(7) Uani d 1 . .
H H45 0.356890 0.161505 0.275408 0.040 Uiso calc 1 . .
P P3 0.16281(7) 0.76254(6) 0.48517(3) 0.0334(2) Uani d 1 . .
F F1 0.24368(18) 0.7780(2) 0.53419(9) 0.0680(7) Uani d 1 . .
F F2 0.22599(16) 0.79945(18) 0.44468(9) 0.0585(6) Uani d 1 . .
F F3 0.13302(17) 0.87603(15) 0.48996(9) 0.0568(6) Uani d 1 . .
F F4 0.08193(16) 0.74881(16) 0.43523(8) 0.0512(6) Uani d 1 . .
F F5 0.09861(18) 0.73188(18) 0.52491(9) 0.0644(7) Uani d 1 . .
F F6 0.19283(19) 0.65160(16) 0.47919(10) 0.0681(7) Uani d 1 . .
Cl Cl3 0.29178(9) 0.12774(8) 0.50002(5) 0.0696(3) Uani d 1 . .
Cl Cl4 0.4125(10) 0.0036(5) 0.5741(7) 0.086(3) Uani d 0.64(4) A 1
C C47 0.3199(4) 0.0072(3) 0.5236(2) 0.0841(17) Uani d 1 . .
H H47A 0.268721 -0.021502 0.536317 0.101 Uiso calc 0.64(4) A 1
H H47B 0.331537 -0.033588 0.494057 0.101 Uiso calc 0.64(4) A 1
H H47C 0.264818 -0.030539 0.523238 0.101 Uiso calc 0.36(4) A 2
H H47D 0.353797 -0.025706 0.499636 0.101 Uiso calc 0.36(4) A 2
Cl Cl1 0.46396(11) 0.78439(10) 0.47403(6) 0.0849(4) Uani d 1 . .
Cl Cl2 0.46180(12) 0.58156(11) 0.43504(6) 0.0979(5) Uani d 1 . .
C C46 0.4231(4) 0.6642(4) 0.4786(2) 0.0731(14) Uani d 1 . .
H H46A 0.357473 0.665541 0.470470 0.088 Uiso calc 1 . .
H H46B 0.441715 0.640420 0.515070 0.088 Uiso calc 1 . .
Cl Cl5 0.27845(10) -0.08039(10) 0.26988(6) 0.0840(4) Uani d 1 . .
Cl Cl6 0.36805(10) 0.00116(11) 0.37195(7) 0.0959(5) Uani d 1 . .
C C48 0.3274(4) -0.1060(4) 0.3385(3) 0.102(2) Uani d 1 . .
H H48A 0.282021 -0.135787 0.356142 0.122 Uiso calc 1 . .
H H48B 0.376469 -0.153414 0.339998 0.122 Uiso calc 1 . .
Cl Cl4A 0.3818(19) 0.0071(10) 0.5860(4) 0.078(3) Uani d 0.36(4) A 2
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Cu1 P1 . . 116.15(3) y
N1 Cu1 P1 . . 117.36(7) y
N1 Cu1 P2 . . 113.72(7) y
N1 Cu1 N2 . 2 104.84(10) y
N2 Cu1 P1 2 . 101.08(7) y
N2 Cu1 P2 2 . 100.27(8) y
C7 P1 Cu1 . . 116.43(10) ?
C7 P1 C13 . . 104.43(14) ?
C7 P1 C19 . . 102.20(13) ?
C13 P1 Cu1 . . 118.01(10) ?
C13 P1 C19 . . 104.70(14) ?
C19 P1 Cu1 . . 109.36(10) ?
C26 P2 Cu1 . . 111.77(10) ?
C26 P2 C34 . . 104.11(14) ?
C34 P2 Cu1 . . 117.08(10) ?
C40 P2 Cu1 . . 115.69(10) ?
C40 P2 C26 . . 104.10(14) ?
C40 P2 C34 . . 102.57(14) ?
C24 O1 C25 . . 115.7(2) ?
C1 N1 Cu1 . . 122.2(2) ?
C1 N1 C5 . . 116.8(3) ?
C5 N1 Cu1 . . 121.0(2) ?
C6 N2 Cu1 . 2_545 152.1(3) ?
N1 C1 H1 . . 118.7 ?
N1 C1 C2 . . 122.5(3) ?
C2 C1 H1 . . 118.7 ?
C1 C2 C6 . . 120.7(3) ?
C3 C2 C1 . . 119.8(3) ?
C3 C2 C6 . . 119.5(3) ?
C2 C3 H3 . . 121.2 ?
C4 C3 C2 . . 117.7(3) ?
C4 C3 H3 . . 121.2 ?
C3 C4 H4 . . 120.3 ?
C5 C4 C3 . . 119.4(3) ?
C5 C4 H4 . . 120.3 ?
N1 C5 C4 . . 123.8(3) ?
N1 C5 H5 . . 118.1 ?
C4 C5 H5 . . 118.1 ?
N2 C6 C2 . . 175.9(3) ?
C8 C7 P1 . . 117.9(2) ?
C8 C7 C12 . . 119.2(3) ?
C12 C7 P1 . . 123.0(2) ?
C7 C8 H8 . . 119.7 ?
C7 C8 C9 . . 120.7(3) ?
C9 C8 H8 . . 119.7 ?
C8 C9 H9 . . 120.2 ?
C10 C9 C8 . . 119.6(3) ?
C10 C9 H9 . . 120.2 ?
C9 C10 H10 . . 120.0 ?
C11 C10 C9 . . 120.0(3) ?
C11 C10 H10 . . 120.0 ?
C10 C11 H11 . . 119.4 ?
C10 C11 C12 . . 121.2(4) ?
C12 C11 H11 . . 119.4 ?
C7 C12 H12 . . 120.3 ?
C11 C12 C7 . . 119.4(3) ?
C11 C12 H12 . . 120.3 ?
C14 C13 P1 . . 122.1(2) ?
C14 C13 C18 . . 119.0(3) ?
C18 C13 P1 . . 118.8(3) ?
C13 C14 H14 . . 120.0 ?
C13 C14 C15 . . 120.0(3) ?
C15 C14 H14 . . 120.0 ?
C14 C15 H15 . . 119.7 ?
C16 C15 C14 . . 120.5(4) ?
C16 C15 H15 . . 119.7 ?
C15 C16 H16 . . 120.0 ?
C15 C16 C17 . . 119.9(4) ?
C17 C16 H16 . . 120.0 ?
C16 C17 H17 . . 119.9 ?
C16 C17 C18 . . 120.3(4) ?
C18 C17 H17 . . 119.9 ?
C13 C18 C17 . . 120.3(3) ?
C13 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C20 C19 P1 . . 124.0(2) ?
C20 C19 C24 . . 117.2(3) ?
C24 C19 P1 . . 118.7(2) ?
C19 C20 H20 . . 119.7 ?
C21 C20 C19 . . 120.6(3) ?
C21 C20 H20 . . 119.7 ?
C20 C21 H21 . . 119.8 ?
C22 C21 C20 . . 120.4(3) ?
C22 C21 H21 . . 119.8 ?
C21 C22 H22 . . 119.3 ?
C21 C22 C23 . . 121.4(3) ?
C23 C22 H22 . . 119.3 ?
C22 C23 C31 . . 124.7(3) ?
C24 C23 C22 . . 116.3(3) ?
C24 C23 C31 . . 119.0(3) ?
O1 C24 C19 . . 115.8(2) ?
O1 C24 C23 . . 120.2(2) ?
C23 C24 C19 . . 124.0(3) ?
O1 C25 C26 . . 115.3(2) ?
O1 C25 C30 . . 120.1(3) ?
C30 C25 C26 . . 124.6(3) ?
C25 C26 P2 . . 117.0(2) ?
C27 C26 P2 . . 126.3(2) ?
C27 C26 C25 . . 116.5(3) ?
C26 C27 H27 . . 119.7 ?
C28 C27 C26 . . 120.6(3) ?
C28 C27 H27 . . 119.7 ?
C27 C28 H28 . . 119.3 ?
C29 C28 C27 . . 121.3(3) ?
C29 C28 H28 . . 119.3 ?
C28 C29 H29 . . 119.8 ?
C28 C29 C30 . . 120.5(3) ?
C30 C29 H29 . . 119.8 ?
C25 C30 C29 . . 116.4(3) ?
C25 C30 C31 . . 118.7(3) ?
C29 C30 C31 . . 124.8(3) ?
C23 C31 C32 . . 108.0(3) ?
C23 C31 C33 . . 111.9(3) ?
C30 C31 C23 . . 108.2(2) ?
C30 C31 C32 . . 108.1(2) ?
C30 C31 C33 . . 111.6(3) ?
C33 C31 C32 . . 108.9(3) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32B . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33B . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C35 C34 P2 . . 118.6(2) ?
C39 C34 P2 . . 122.7(2) ?
C39 C34 C35 . . 118.6(3) ?
C34 C35 H35 . . 119.7 ?
C36 C35 C34 . . 120.6(3) ?
C36 C35 H35 . . 119.7 ?
C35 C36 H36 . . 120.0 ?
C37 C36 C35 . . 120.0(3) ?
C37 C36 H36 . . 120.0 ?
C36 C37 H37 . . 120.0 ?
C36 C37 C38 . . 120.1(3) ?
C38 C37 H37 . . 120.0 ?
C37 C38 H38 . . 119.8 ?
C37 C38 C39 . . 120.3(3) ?
C39 C38 H38 . . 119.8 ?
C34 C39 C38 . . 120.4(3) ?
C34 C39 H39 . . 119.8 ?
C38 C39 H39 . . 119.8 ?
C41 C40 P2 . . 122.5(3) ?
C41 C40 C45 . . 118.5(3) ?
C45 C40 P2 . . 118.9(2) ?
C40 C41 H41 . . 119.9 ?
C40 C41 C42 . . 120.2(4) ?
C42 C41 H41 . . 119.9 ?
C41 C42 H42 . . 119.9 ?
C43 C42 C41 . . 120.1(4) ?
C43 C42 H42 . . 119.9 ?
C42 C43 H43 . . 120.0 ?
C44 C43 C42 . . 120.1(4) ?
C44 C43 H43 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C43 C44 C45 . . 120.0(4) ?
C45 C44 H44 . . 120.0 ?
C40 C45 H45 . . 119.5 ?
C44 C45 C40 . . 121.0(3) ?
C44 C45 H45 . . 119.5 ?
F1 P3 F2 . . 90.18(14) ?
F1 P3 F3 . . 90.01(14) ?
F1 P3 F4 . . 178.91(14) ?
F3 P3 F2 . . 87.90(13) ?
F4 P3 F2 . . 88.94(13) ?
F4 P3 F3 . . 89.31(12) ?
F5 P3 F1 . . 90.20(14) ?
F5 P3 F2 . . 177.03(15) ?
F5 P3 F3 . . 89.16(13) ?
F5 P3 F4 . . 90.64(14) ?
F6 P3 F1 . . 90.45(14) ?
F6 P3 F2 . . 90.84(14) ?
F6 P3 F3 . . 178.65(14) ?
F6 P3 F4 . . 90.21(13) ?
F6 P3 F5 . . 92.10(14) ?
Cl3 C47 H47A . . 108.9 ?
Cl3 C47 H47B . . 108.9 ?
Cl3 C47 H47C . . 109.2 ?
Cl3 C47 H47D . . 109.2 ?
Cl4 C47 Cl3 . . 113.2(3) ?
Cl4 C47 H47A . . 108.9 ?
Cl4 C47 H47B . . 108.9 ?
H47A C47 H47B . . 107.8 ?
H47C C47 H47D . . 107.9 ?
Cl4A C47 Cl3 . . 112.2(5) ?
Cl4A C47 H47C . . 109.2 ?
Cl4A C47 H47D . . 109.2 ?
Cl1 C46 Cl2 . . 112.6(3) ?
Cl1 C46 H46A . . 109.1 ?
Cl1 C46 H46B . . 109.1 ?
Cl2 C46 H46A . . 109.1 ?
Cl2 C46 H46B . . 109.1 ?
H46A C46 H46B . . 107.8 ?
Cl5 C48 H48A . . 109.4 ?
Cl5 C48 H48B . . 109.4 ?
Cl6 C48 Cl5 . . 111.2(3) ?
Cl6 C48 H48A . . 109.4 ?
Cl6 C48 H48B . . 109.4 ?
H48A C48 H48B . . 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 P1 . 2.2827(8) y
Cu1 P2 . 2.2757(8) y
Cu1 N1 . 2.060(2) y
Cu1 N2 2 2.083(3) y
P1 C7 . 1.822(3) ?
P1 C13 . 1.823(3) ?
P1 C19 . 1.828(3) ?
P2 C26 . 1.820(3) ?
P2 C34 . 1.827(3) ?
P2 C40 . 1.807(3) ?
O1 C24 . 1.383(3) ?
O1 C25 . 1.386(3) ?
N1 C1 . 1.335(4) ?
N1 C5 . 1.346(4) ?
N2 C6 . 1.141(4) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.386(4) ?
C2 C3 . 1.379(4) ?
C2 C6 . 1.444(4) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.376(5) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.365(4) ?
C5 H5 . 0.9300 ?
C7 C8 . 1.376(4) ?
C7 C12 . 1.397(4) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.392(4) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.376(5) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.365(5) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.380(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.383(4) ?
C13 C18 . 1.384(5) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.385(5) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.367(6) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.367(6) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.385(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.386(4) ?
C19 C24 . 1.395(4) ?
C20 H20 . 0.9300 ?
C20 C21 . 1.381(4) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.378(4) ?
C22 H22 . 0.9300 ?
C22 C23 . 1.394(4) ?
C23 C24 . 1.385(4) ?
C23 C31 . 1.517(4) ?
C25 C26 . 1.394(4) ?
C25 C30 . 1.390(4) ?
C26 C27 . 1.391(4) ?
C27 H27 . 0.9300 ?
C27 C28 . 1.379(4) ?
C28 H28 . 0.9300 ?
C28 C29 . 1.379(4) ?
C29 H29 . 0.9300 ?
C29 C30 . 1.399(4) ?
C30 C31 . 1.516(4) ?
C31 C32 . 1.546(4) ?
C31 C33 . 1.531(4) ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
C34 C35 . 1.399(4) ?
C34 C39 . 1.379(4) ?
C35 H35 . 0.9300 ?
C35 C36 . 1.379(4) ?
C36 H36 . 0.9300 ?
C36 C37 . 1.372(5) ?
C37 H37 . 0.9300 ?
C37 C38 . 1.376(5) ?
C38 H38 . 0.9300 ?
C38 C39 . 1.384(5) ?
C39 H39 . 0.9300 ?
C40 C41 . 1.383(4) ?
C40 C45 . 1.391(5) ?
C41 H41 . 0.9300 ?
C41 C42 . 1.385(5) ?
C42 H42 . 0.9300 ?
C42 C43 . 1.377(6) ?
C43 H43 . 0.9300 ?
C43 C44 . 1.368(5) ?
C44 H44 . 0.9300 ?
C44 C45 . 1.371(5) ?
C45 H45 . 0.9300 ?
P3 F1 . 1.581(2) ?
P3 F2 . 1.605(2) ?
P3 F3 . 1.599(2) ?
P3 F4 . 1.593(2) ?
P3 F5 . 1.578(2) ?
P3 F6 . 1.572(2) ?
Cl3 C47 . 1.749(5) ?
Cl4 C47 . 1.705(8) ?
C47 H47A . 0.9700 ?
C47 H47B . 0.9700 ?
C47 H47C . 0.9700 ?
C47 H47D . 0.9700 ?
C47 Cl4A . 1.679(12) ?
Cl1 C46 . 1.738(5) ?
Cl2 C46 . 1.742(5) ?
C46 H46A . 0.9700 ?
C46 H46B . 0.9700 ?
Cl5 C48 . 1.793(7) ?
Cl6 C48 . 1.722(6) ?
C48 H48A . 0.9700 ?
C48 H48B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 F4 1_545 0.93 2.46 3.318(4) 153.9 yes
C4 H4 F3 1_545 0.93 2.45 3.207(4) 138.5 yes
C33 H33C F5 4_575 0.96 2.54 3.486(4) 167.8 yes
C37 H37 F5 4_565 0.93 2.50 3.297(4) 143.3 yes
C47 H47C F3 1_545 0.97 2.36 3.290(6) 159.7 yes
C46 H46A F6 . 0.97 2.54 3.472(6) 162.3 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 P1 C7 C8 . . . . -27.7(3) ?
Cu1 P1 C7 C12 . . . . 153.7(2) ?
Cu1 P1 C13 C14 . . . . 103.2(3) ?
Cu1 P1 C13 C18 . . . . -73.9(3) ?
Cu1 P1 C19 C20 . . . . 131.8(3) ?
Cu1 P1 C19 C24 . . . . -43.6(3) ?
Cu1 P2 C26 C25 . . . . 44.3(3) ?
Cu1 P2 C26 C27 . . . . -130.5(3) ?
Cu1 P2 C34 C35 . . . . 62.4(3) ?
Cu1 P2 C34 C39 . . . . -113.6(2) ?
Cu1 P2 C40 C41 . . . . -151.8(2) ?
Cu1 P2 C40 C45 . . . . 31.8(3) ?
Cu1 N1 C1 C2 . . . . 177.7(2) ?
Cu1 N1 C5 C4 . . . . -178.5(3) ?
P1 C7 C8 C9 . . . . -177.5(2) ?
P1 C7 C12 C11 . . . . 177.6(3) ?
P1 C13 C14 C15 . . . . -177.9(3) ?
P1 C13 C18 C17 . . . . 178.2(3) ?
P1 C19 C20 C21 . . . . -173.5(3) ?
P1 C19 C24 O1 . . . . -7.1(4) ?
P1 C19 C24 C23 . . . . 174.4(2) ?
P2 C26 C27 C28 . . . . 174.8(3) ?
P2 C34 C35 C36 . . . . -176.9(3) ?
P2 C34 C39 C38 . . . . 176.5(3) ?
P2 C40 C41 C42 . . . . -175.8(3) ?
P2 C40 C45 C44 . . . . 175.9(3) ?
O1 C25 C26 P2 . . . . 6.6(3) ?
O1 C25 C26 C27 . . . . -178.0(3) ?
O1 C25 C30 C29 . . . . 177.9(3) ?
O1 C25 C30 C31 . . . . 1.4(4) ?
N1 C1 C2 C3 . . . . 1.5(5) ?
N1 C1 C2 C6 . . . . -178.8(3) ?
C1 N1 C5 C4 . . . . 0.0(5) ?
C1 C2 C3 C4 . . . . -1.3(5) ?
C2 C3 C4 C5 . . . . 0.6(5) ?
C3 C4 C5 N1 . . . . 0.0(6) ?
C5 N1 C1 C2 . . . . -0.8(4) ?
C6 C2 C3 C4 . . . . 179.0(3) ?
C7 P1 C13 C14 . . . . -125.7(3) ?
C7 P1 C13 C18 . . . . 57.2(3) ?
C7 P1 C19 C20 . . . . 7.8(3) ?
C7 P1 C19 C24 . . . . -167.5(2) ?
C7 C8 C9 C10 . . . . -0.3(5) ?
C8 C7 C12 C11 . . . . -1.1(5) ?
C8 C9 C10 C11 . . . . -0.8(5) ?
C9 C10 C11 C12 . . . . 0.9(6) ?
C10 C11 C12 C7 . . . . 0.1(5) ?
C12 C7 C8 C9 . . . . 1.2(5) ?
C13 P1 C7 C8 . . . . -159.7(2) ?
C13 P1 C7 C12 . . . . 21.6(3) ?
C13 P1 C19 C20 . . . . -100.8(3) ?
C13 P1 C19 C24 . . . . 83.8(3) ?
C13 C14 C15 C16 . . . . -0.3(6) ?
C14 C13 C18 C17 . . . . 1.1(5) ?
C14 C15 C16 C17 . . . . 1.3(6) ?
C15 C16 C17 C18 . . . . -1.1(6) ?
C16 C17 C18 C13 . . . . -0.1(6) ?
C18 C13 C14 C15 . . . . -0.9(5) ?
C19 P1 C7 C8 . . . . 91.4(3) ?
C19 P1 C7 C12 . . . . -87.2(3) ?
C19 P1 C13 C14 . . . . -18.6(3) ?
C19 P1 C13 C18 . . . . 164.3(3) ?
C19 C20 C21 C22 . . . . -0.7(5) ?
C20 C19 C24 O1 . . . . 177.2(3) ?
C20 C19 C24 C23 . . . . -1.3(5) ?
C20 C21 C22 C23 . . . . -1.3(5) ?
C21 C22 C23 C24 . . . . 1.9(5) ?
C21 C22 C23 C31 . . . . -175.4(3) ?
C22 C23 C24 O1 . . . . -179.0(3) ?
C22 C23 C24 C19 . . . . -0.6(5) ?
C22 C23 C31 C30 . . . . -149.9(3) ?
C22 C23 C31 C32 . . . . 93.3(4) ?
C22 C23 C31 C33 . . . . -26.5(4) ?
C24 O1 C25 C26 . . . . -146.8(3) ?
C24 O1 C25 C30 . . . . 33.4(4) ?
C24 C19 C20 C21 . . . . 1.9(5) ?
C24 C23 C31 C30 . . . . 32.9(4) ?
C24 C23 C31 C32 . . . . -84.0(3) ?
C24 C23 C31 C33 . . . . 156.2(3) ?
C25 O1 C24 C19 . . . . 148.1(3) ?
C25 O1 C24 C23 . . . . -33.3(4) ?
C25 C26 C27 C28 . . . . -0.1(5) ?
C25 C30 C31 C23 . . . . -32.7(4) ?
C25 C30 C31 C32 . . . . 84.0(3) ?
C25 C30 C31 C33 . . . . -156.2(3) ?
C26 P2 C34 C35 . . . . -61.5(3) ?
C26 P2 C34 C39 . . . . 122.5(3) ?
C26 P2 C40 C41 . . . . -28.7(3) ?
C26 P2 C40 C45 . . . . 154.8(2) ?
C26 C25 C30 C29 . . . . -1.9(5) ?
C26 C25 C30 C31 . . . . -178.4(3) ?
C26 C27 C28 C29 . . . . -1.2(5) ?
C27 C28 C29 C30 . . . . 1.1(5) ?
C28 C29 C30 C25 . . . . 0.4(5) ?
C28 C29 C30 C31 . . . . 176.7(3) ?
C29 C30 C31 C23 . . . . 151.1(3) ?
C29 C30 C31 C32 . . . . -92.1(4) ?
C29 C30 C31 C33 . . . . 27.6(4) ?
C30 C25 C26 P2 . . . . -173.6(2) ?
C30 C25 C26 C27 . . . . 1.7(5) ?
C31 C23 C24 O1 . . . . -1.6(4) ?
C31 C23 C24 C19 . . . . 176.9(3) ?
C34 P2 C26 C25 . . . . 171.6(2) ?
C34 P2 C26 C27 . . . . -3.2(3) ?
C34 P2 C40 C41 . . . . 79.6(3) ?
C34 P2 C40 C45 . . . . -96.9(3) ?
C34 C35 C36 C37 . . . . 0.2(5) ?
C35 C34 C39 C38 . . . . 0.6(5) ?
C35 C36 C37 C38 . . . . 0.6(6) ?
C36 C37 C38 C39 . . . . -0.9(6) ?
C37 C38 C39 C34 . . . . 0.3(5) ?
C39 C34 C35 C36 . . . . -0.8(5) ?
C40 P2 C26 C25 . . . . -81.2(3) ?
C40 P2 C26 C27 . . . . 103.9(3) ?
C40 P2 C34 C35 . . . . -169.8(2) ?
C40 P2 C34 C39 . . . . 14.2(3) ?
C40 C41 C42 C43 . . . . -0.4(6) ?
C41 C40 C45 C44 . . . . -0.7(5) ?
C41 C42 C43 C44 . . . . 0.2(6) ?
C42 C43 C44 C45 . . . . -0.2(6) ?
C43 C44 C45 C40 . . . . 0.5(5) ?
C45 C40 C41 C42 . . . . 0.7(5) ?

_cod_database_fobs_code 2022688
