#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/96/2019647.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_2019647
loop_
_publ_author_name
'Xu, Kaijie'
'Hong, Mingwei'
'Zhang, Yicheng'
'Song, Li'
'Chai, Wenxiang'
_publ_section_title
;
 A new heteroleptic cuprous complex with strong yellow photoluminescence
;
_journal_coeditor_code           BG3182
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614018014
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Cu (C36 H28 O P2) (C12 H8 N2 O) (C2 H3 N)] P F6'
_chemical_formula_moiety         'C50 H39 Cu N3 O2 P2 +, F6 P -'
_chemical_formula_sum            'C50 H39 Cu F6 N3 O2 P3'
_chemical_formula_weight         984.29
_chemical_name_systematic
;(Acetonitrile-κN)({2-[2-(diphenylphosphanyl)phenoxy]phenyl}diphenylphosphane-
κ²P,P')[2-(pyridin-4-yl-κN)-1,3-benzoxazole]copper(I)
hexafluoridophosphate
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.300(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0913(11)
_cell_length_b                   14.9503(9)
_cell_length_c                   22.6588(15)
_cell_measurement_reflns_used    5004
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.4468
_cell_measurement_theta_min      3.0947
_cell_volume                     4663.9(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, 2008)'
_computing_structure_solution    'OLEX2.SOLVE (Bourhis et al., 2014)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_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  0.0377
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21816
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.512
_diffrn_reflns_theta_min         3.101
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0528
_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)+(0.0730P)²+0.9120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                6452
_reflns_number_total             11077
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg3182sup1.cf
_cod_data_source_block           I
_cod_database_code               2019647
_cod_database_fobs_code          2019647
#BEGIN Tags that were not found in dictionaries:
_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
#END Tags that were not found in dictionaries
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
Cu Cu1 0.18529(3) 0.59979(2) 0.36705(2) 0.04349(13) Uani d 1
P P1 0.11829(6) 0.65930(5) 0.27563(4) 0.0434(2) Uani d 1
P P2 0.28434(6) 0.69491(5) 0.43039(4) 0.0426(2) Uani d 1
O O1 0.32207(16) 0.70864(14) 0.30386(9) 0.0480(5) Uani d 1
O O2 0.4279(2) 0.18489(17) 0.39991(12) 0.0750(8) Uani d 1
N N1 0.0772(2) 0.5419(2) 0.40123(13) 0.0574(7) Uani d 1
N N2 0.26887(19) 0.48612(17) 0.36248(11) 0.0467(6) Uani d 1
N N3 0.4854(2) 0.2289(2) 0.32100(15) 0.0688(9) Uani d 1
C C1 -0.0831(3) 0.4764(3) 0.4213(2) 0.0854(13) Uani d 1
H H1A -0.1379 0.5079 0.3959 0.128 Uiso calc 1
H H1B -0.0854 0.4844 0.4639 0.128 Uiso calc 1
H H1C -0.0870 0.4126 0.4113 0.128 Uiso calc 1
C C2 0.0081(3) 0.5128(3) 0.41054(16) 0.0583(9) Uani d 1
C C3 -0.0133(2) 0.6750(2) 0.25994(14) 0.0484(8) Uani d 1
C C4 -0.0722(3) 0.6661(3) 0.20214(16) 0.0625(9) Uani d 1
H H4 -0.0440 0.6547 0.1683 0.075 Uiso calc 1
C C5 -0.1718(3) 0.6739(3) 0.1947(2) 0.0774(12) Uani d 1
H H5 -0.2119 0.6677 0.1555 0.093 Uiso calc 1
C C6 -0.2134(3) 0.6904(3) 0.2427(2) 0.0738(11) Uani d 1
H H6 -0.2820 0.6958 0.2367 0.089 Uiso calc 1
C C7 -0.1567(3) 0.6991(3) 0.29967(19) 0.0687(10) Uani d 1
H H7 -0.1858 0.7105 0.3331 0.082 Uiso calc 1
C C8 -0.0570(3) 0.6912(2) 0.30830(16) 0.0584(9) Uani d 1
H H8 -0.0179 0.6970 0.3478 0.070 Uiso calc 1
C C9 0.1364(2) 0.5982(2) 0.20903(14) 0.0472(7) Uani d 1
C C10 0.1320(3) 0.5052(2) 0.21047(16) 0.0585(9) Uani d 1
H H10 0.1239 0.4757 0.2462 0.070 Uiso calc 1
C C11 0.1392(3) 0.4556(3) 0.15997(19) 0.0723(11) Uani d 1
H H11 0.1367 0.3922 0.1613 0.087 Uiso calc 1
C C12 0.1501(3) 0.4979(3) 0.10823(19) 0.0770(12) Uani d 1
H H12 0.1550 0.4638 0.0736 0.092 Uiso calc 1
C C13 0.1539(3) 0.5890(3) 0.10635(18) 0.0789(13) Uani d 1
H H13 0.1608 0.6180 0.0702 0.095 Uiso calc 1
C C14 0.1479(3) 0.6395(3) 0.15633(16) 0.0644(10) Uani d 1
H H14 0.1517 0.7029 0.1546 0.077 Uiso calc 1
C C15 0.1667(2) 0.7712(2) 0.26777(14) 0.0474(7) Uani d 1
C C16 0.1088(3) 0.8462(2) 0.24916(16) 0.0625(9) Uani d 1
H H16 0.0407 0.8391 0.2351 0.075 Uiso calc 1
C C17 0.1495(4) 0.9306(3) 0.25100(19) 0.0759(12) Uani d 1
H H17 0.1091 0.9810 0.2389 0.091 Uiso calc 1
C C18 0.2470(4) 0.9420(2) 0.27002(19) 0.0769(12) Uani d 1
H H18 0.2742 1.0002 0.2708 0.092 Uiso calc 1
C C19 0.3067(3) 0.8694(2) 0.28821(17) 0.0646(10) Uani d 1
H H19 0.3748 0.8772 0.3015 0.078 Uiso calc 1
C C20 0.2657(3) 0.7850(2) 0.28683(14) 0.0475(8) Uani d 1
C C21 0.4069(2) 0.7172(2) 0.34871(15) 0.0468(7) Uani d 1
C C22 0.4947(3) 0.7258(2) 0.33098(18) 0.0613(9) Uani d 1
H H22 0.4962 0.7289 0.2893 0.074 Uiso calc 1
C C23 0.5800(3) 0.7297(3) 0.3744(2) 0.0687(11) Uani d 1
H H23 0.6404 0.7354 0.3625 0.082 Uiso calc 1
C C24 0.5780(3) 0.7254(3) 0.4347(2) 0.0679(10) Uani d 1
H H24 0.6367 0.7286 0.4644 0.081 Uiso calc 1
C C25 0.4903(3) 0.7163(2) 0.45177(17) 0.0590(9) Uani d 1
H H25 0.4895 0.7135 0.4935 0.071 Uiso calc 1
C C26 0.4021(2) 0.7112(2) 0.40919(15) 0.0469(7) Uani d 1
C C27 0.3184(2) 0.6530(2) 0.50841(14) 0.0496(8) Uani d 1
C C28 0.2960(3) 0.6975(3) 0.55681(16) 0.0718(11) Uani d 1
H H28 0.2685 0.7557 0.5514 0.086 Uiso calc 1
C C29 0.3134(3) 0.6576(4) 0.61387(19) 0.0920(15) Uani d 1
H H29 0.2965 0.6885 0.6468 0.110 Uiso calc 1
C C30 0.3539(4) 0.5759(4) 0.6225(2) 0.0885(14) Uani d 1
H H30 0.3656 0.5493 0.6614 0.106 Uiso calc 1
C C31 0.3783(4) 0.5311(3) 0.5750(2) 0.0915(14) Uani d 1
H H31 0.4074 0.4736 0.5811 0.110 Uiso calc 1
C C32 0.3606(3) 0.5695(3) 0.51831(18) 0.0757(12) Uani d 1
H H32 0.3777 0.5380 0.4857 0.091 Uiso calc 1
C C33 0.2419(2) 0.8091(2) 0.43750(14) 0.0464(7) Uani d 1
C C34 0.3010(3) 0.8821(3) 0.4488(3) 0.109(2) Uani d 1
H H34 0.3693 0.8745 0.4544 0.131 Uiso calc 1
C C35 0.2633(4) 0.9669(3) 0.4522(3) 0.126(2) Uani d 1
H H35 0.3061 1.0165 0.4605 0.151 Uiso calc 1
C C36 0.1680(4) 0.9801(3) 0.4439(2) 0.0834(14) Uani d 1
H H36 0.1426 1.0387 0.4451 0.100 Uiso calc 1
C C37 0.1079(4) 0.9083(3) 0.4337(2) 0.0894(15) Uani d 1
H H37 0.0398 0.9167 0.4287 0.107 Uiso calc 1
C C38 0.1446(3) 0.8231(3) 0.43064(19) 0.0707(11) Uani d 1
H H38 0.1014 0.7735 0.4237 0.085 Uiso calc 1
C C39 0.4833(3) 0.1154(2) 0.38473(18) 0.0620(9) Uani d 1
C C40 0.5025(4) 0.0336(3) 0.4108(3) 0.1077(18) Uani d 1
H H40 0.4774 0.0161 0.4448 0.129 Uiso calc 1
C C41 0.5603(4) -0.0224(3) 0.3853(3) 0.1027(17) Uani d 1
H H41 0.5758 -0.0801 0.4023 0.123 Uiso calc 1
C C42 0.5953(4) 0.0029(3) 0.3367(3) 0.0990(16) Uani d 1
H H42 0.6332 -0.0381 0.3195 0.119 Uiso calc 1
C C43 0.5776(4) 0.0856(4) 0.3117(2) 0.1072(19) Uani d 1
H H43 0.6044 0.1039 0.2786 0.129 Uiso calc 1
C C44 0.5188(3) 0.1419(3) 0.33668(17) 0.0622(9) Uani d 1
C C45 0.4338(2) 0.2496(2) 0.35919(15) 0.0508(8) Uani d 1
C C46 0.3792(2) 0.3322(2) 0.36147(14) 0.0459(7) Uani d 1
C C47 0.3881(3) 0.4042(2) 0.32433(16) 0.0561(9) Uani d 1
H H47 0.4319 0.4016 0.2978 0.067 Uiso calc 1
C C48 0.3329(3) 0.4792(2) 0.32642(16) 0.0550(8) Uani d 1
H H48 0.3403 0.5284 0.3013 0.066 Uiso calc 1
C C49 0.2612(3) 0.4167(2) 0.39775(16) 0.0572(9) Uani d 1
H H49 0.2165 0.4207 0.4237 0.069 Uiso calc 1
C C50 0.3147(3) 0.3387(2) 0.39882(16) 0.0578(9) Uani d 1
H H50 0.3068 0.2908 0.4249 0.069 Uiso calc 1
P P3 0.11093(9) 0.25787(7) 0.49916(5) 0.0694(3) Uani d 1
F F1 0.0341(3) 0.3072(2) 0.5262(2) 0.1609(16) Uani d 1
F F2 0.1811(3) 0.34119(19) 0.51479(16) 0.1303(12) Uani d 1
F F3 0.0746(3) 0.2990(3) 0.43509(17) 0.1642(16) Uani d 1
F F4 0.1942(2) 0.2102(2) 0.47340(17) 0.1264(11) Uani d 1
F F5 0.0488(3) 0.1722(2) 0.4840(2) 0.1476(14) Uani d 1
F F6 0.1540(4) 0.2181(3) 0.56213(16) 0.186(2) 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
P1 Cu1 P2 114.28(3) y
N1 Cu1 P1 108.28(9) y
N1 Cu1 P2 115.62(9) y
N1 Cu1 N2 98.54(11) y
N2 Cu1 P1 113.86(7) y
N2 Cu1 P2 105.30(8) y
C3 P1 Cu1 115.86(11) ?
C3 P1 C9 102.59(15) ?
C3 P1 C15 104.34(15) ?
C9 P1 Cu1 117.01(11) ?
C9 P1 C15 104.83(14) ?
C15 P1 Cu1 110.87(11) ?
C26 P2 Cu1 112.60(10) ?
C26 P2 C27 103.32(15) ?
C27 P2 Cu1 113.10(11) ?
C33 P2 Cu1 118.13(11) ?
C33 P2 C26 103.28(15) ?
C33 P2 C27 104.90(14) ?
C20 O1 C21 118.2(2) ?
C45 O2 C39 104.3(3) ?
C2 N1 Cu1 168.1(3) ?
C48 N2 Cu1 123.6(2) ?
C49 N2 Cu1 119.2(2) ?
C49 N2 C48 117.2(3) ?
C45 N3 C44 105.1(3) ?
H1A C1 H1B 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
N1 C2 C1 178.5(4) ?
C4 C3 P1 123.0(3) ?
C8 C3 P1 118.1(3) ?
C8 C3 C4 118.7(3) ?
C3 C4 H4 120.3 ?
C5 C4 C3 119.4(4) ?
C5 C4 H4 120.3 ?
C4 C5 H5 119.5 ?
C6 C5 C4 121.1(4) ?
C6 C5 H5 119.5 ?
C5 C6 H6 119.9 ?
C5 C6 C7 120.2(4) ?
C7 C6 H6 119.9 ?
C6 C7 H7 120.1 ?
C6 C7 C8 119.8(4) ?
C8 C7 H7 120.1 ?
C3 C8 H8 119.6 ?
C7 C8 C3 120.8(3) ?
C7 C8 H8 119.6 ?
C10 C9 P1 117.7(2) ?
C14 C9 P1 123.5(3) ?
C14 C9 C10 118.7(3) ?
C9 C10 H10 119.9 ?
C11 C10 C9 120.2(3) ?
C11 C10 H10 119.9 ?
C10 C11 H11 119.9 ?
C12 C11 C10 120.1(4) ?
C12 C11 H11 119.9 ?
C11 C12 H12 120.0 ?
C13 C12 C11 120.0(4) ?
C13 C12 H12 120.0 ?
C12 C13 H13 119.6 ?
C12 C13 C14 120.8(4) ?
C14 C13 H13 119.6 ?
C9 C14 H14 119.9 ?
C13 C14 C9 120.2(4) ?
C13 C14 H14 119.9 ?
C16 C15 P1 123.8(3) ?
C20 C15 P1 118.6(2) ?
C20 C15 C16 117.3(3) ?
C15 C16 H16 119.6 ?
C17 C16 C15 120.7(4) ?
C17 C16 H16 119.6 ?
C16 C17 H17 119.7 ?
C18 C17 C16 120.5(4) ?
C18 C17 H17 119.7 ?
C17 C18 H18 119.8 ?
C17 C18 C19 120.4(4) ?
C19 C18 H18 119.8 ?
C18 C19 H19 120.5 ?
C18 C19 C20 119.0(4) ?
C20 C19 H19 120.5 ?
C15 C20 O1 116.1(3) ?
C15 C20 C19 122.0(3) ?
C19 C20 O1 121.9(3) ?
C22 C21 O1 118.4(3) ?
C22 C21 C26 121.8(3) ?
C26 C21 O1 119.7(3) ?
C21 C22 H22 120.3 ?
C23 C22 C21 119.5(4) ?
C23 C22 H22 120.3 ?
C22 C23 H23 119.8 ?
C24 C23 C22 120.4(4) ?
C24 C23 H23 119.8 ?
C23 C24 H24 120.2 ?
C23 C24 C25 119.6(4) ?
C25 C24 H24 120.2 ?
C24 C25 H25 119.1 ?
C24 C25 C26 121.8(3) ?
C26 C25 H25 119.1 ?
C21 C26 P2 120.2(2) ?
C21 C26 C25 116.9(3) ?
C25 C26 P2 122.9(3) ?
C28 C27 P2 122.9(3) ?
C28 C27 C32 118.2(3) ?
C32 C27 P2 118.7(3) ?
C27 C28 H28 119.8 ?
C27 C28 C29 120.4(4) ?
C29 C28 H28 119.8 ?
C28 C29 H29 119.8 ?
C30 C29 C28 120.5(4) ?
C30 C29 H29 119.8 ?
C29 C30 H30 120.0 ?
C29 C30 C31 119.9(4) ?
C31 C30 H30 120.0 ?
C30 C31 H31 120.0 ?
C30 C31 C32 120.1(4) ?
C32 C31 H31 120.0 ?
C27 C32 C31 120.9(4) ?
C27 C32 H32 119.5 ?
C31 C32 H32 119.5 ?
C34 C33 P2 124.5(3) ?
C34 C33 C38 117.3(3) ?
C38 C33 P2 118.2(3) ?
C33 C34 H34 119.4 ?
C33 C34 C35 121.2(5) ?
C35 C34 H34 119.4 ?
C34 C35 H35 119.5 ?
C36 C35 C34 121.1(5) ?
C36 C35 H35 119.5 ?
C35 C36 H36 120.6 ?
C35 C36 C37 118.8(4) ?
C37 C36 H36 120.6 ?
C36 C37 H37 119.7 ?
C36 C37 C38 120.7(4) ?
C38 C37 H37 119.7 ?
C33 C38 C37 120.9(4) ?
C33 C38 H38 119.5 ?
C37 C38 H38 119.5 ?
C40 C39 O2 129.5(4) ?
C44 C39 O2 107.8(3) ?
C44 C39 C40 122.7(4) ?
C39 C40 H40 121.8 ?
C39 C40 C41 116.4(5) ?
C41 C40 H40 121.8 ?
C40 C41 H41 119.3 ?
C42 C41 C40 121.4(5) ?
C42 C41 H41 119.3 ?
C41 C42 H42 119.1 ?
C43 C42 C41 121.7(4) ?
C43 C42 H42 119.1 ?
C42 C43 H43 121.4 ?
C42 C43 C44 117.2(5) ?
C44 C43 H43 121.4 ?
C39 C44 N3 108.3(3) ?
C39 C44 C43 120.5(4) ?
C43 C44 N3 131.2(4) ?
O2 C45 C46 118.1(3) ?
N3 C45 O2 114.5(3) ?
N3 C45 C46 127.3(3) ?
C47 C46 C45 121.2(3) ?
C50 C46 C45 120.3(3) ?
C50 C46 C47 118.4(3) ?
C46 C47 H47 120.4 ?
C48 C47 C46 119.2(3) ?
C48 C47 H47 120.4 ?
N2 C48 C47 122.9(3) ?
N2 C48 H48 118.5 ?
C47 C48 H48 118.5 ?
N2 C49 H49 118.2 ?
N2 C49 C50 123.6(3) ?
C50 C49 H49 118.2 ?
C46 C50 C49 118.6(3) ?
C46 C50 H50 120.7 ?
C49 C50 H50 120.7 ?
F1 P3 F2 89.6(2) ?
F1 P3 F3 93.6(3) ?
F1 P3 F4 177.1(2) ?
F1 P3 F5 94.2(2) ?
F1 P3 F6 89.3(3) ?
F2 P3 F4 87.75(18) ?
F3 P3 F2 87.9(2) ?
F3 P3 F4 87.5(2) ?
F5 P3 F2 175.9(2) ?
F5 P3 F3 93.5(3) ?
F5 P3 F4 88.46(17) ?
F5 P3 F6 88.8(2) ?
F6 P3 F2 89.6(2) ?
F6 P3 F3 176.2(3) ?
F6 P3 F4 89.5(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 P1 2.2674(9) y
Cu1 P2 2.2752(9) y
Cu1 N1 2.042(3) y
Cu1 N2 2.083(3) y
P1 C3 1.827(3) ?
P1 C9 1.828(3) ?
P1 C15 1.830(3) ?
P2 C26 1.839(3) ?
P2 C27 1.841(3) ?
P2 C33 1.827(3) ?
O1 C20 1.398(4) ?
O1 C21 1.400(4) ?
O2 C39 1.386(4) ?
O2 C45 1.351(4) ?
N1 C2 1.127(4) ?
N2 C48 1.344(4) ?
N2 C49 1.329(4) ?
N3 C44 1.402(5) ?
N3 C45 1.281(4) ?
C1 H1A 0.9800 ?
C1 H1B 0.9800 ?
C1 H1C 0.9800 ?
C1 C2 1.462(5) ?
C3 C4 1.400(5) ?
C3 C8 1.388(5) ?
C4 H4 0.9500 ?
C4 C5 1.383(5) ?
C5 H5 0.9500 ?
C5 C6 1.364(6) ?
C6 H6 0.9500 ?
C6 C7 1.372(6) ?
C7 H7 0.9500 ?
C7 C8 1.382(5) ?
C8 H8 0.9500 ?
C9 C10 1.392(4) ?
C9 C14 1.385(5) ?
C10 H10 0.9500 ?
C10 C11 1.385(5) ?
C11 H11 0.9500 ?
C11 C12 1.369(6) ?
C12 H12 0.9500 ?
C12 C13 1.364(6) ?
C13 H13 0.9500 ?
C13 C14 1.379(5) ?
C14 H14 0.9500 ?
C15 C16 1.399(5) ?
C15 C20 1.385(5) ?
C16 H16 0.9500 ?
C16 C17 1.383(5) ?
C17 H17 0.9500 ?
C17 C18 1.360(6) ?
C18 H18 0.9500 ?
C18 C19 1.381(6) ?
C19 H19 0.9500 ?
C19 C20 1.384(5) ?
C21 C22 1.385(5) ?
C21 C26 1.389(4) ?
C22 H22 0.9500 ?
C22 C23 1.384(5) ?
C23 H23 0.9500 ?
C23 C24 1.373(6) ?
C24 H24 0.9500 ?
C24 C25 1.379(5) ?
C25 H25 0.9500 ?
C25 C26 1.404(5) ?
C27 C28 1.376(5) ?
C27 C32 1.380(5) ?
C28 H28 0.9500 ?
C28 C29 1.397(6) ?
C29 H29 0.9500 ?
C29 C30 1.345(7) ?
C30 H30 0.9500 ?
C30 C31 1.372(7) ?
C31 H31 0.9500 ?
C31 C32 1.380(6) ?
C32 H32 0.9500 ?
C33 C34 1.363(5) ?
C33 C38 1.363(5) ?
C34 H34 0.9500 ?
C34 C35 1.384(6) ?
C35 H35 0.9500 ?
C35 C36 1.330(7) ?
C36 H36 0.9500 ?
C36 C37 1.357(7) ?
C37 H37 0.9500 ?
C37 C38 1.383(5) ?
C38 H38 0.9500 ?
C39 C40 1.360(6) ?
C39 C44 1.351(5) ?
C40 H40 0.9500 ?
C40 C41 1.378(7) ?
C41 H41 0.9500 ?
C41 C42 1.355(7) ?
C42 H42 0.9500 ?
C42 C43 1.360(7) ?
C43 H43 0.9500 ?
C43 C44 1.383(5) ?
C45 C46 1.462(4) ?
C46 C47 1.388(5) ?
C46 C50 1.371(4) ?
C47 H47 0.9500 ?
C47 C48 1.370(5) ?
C48 H48 0.9500 ?
C49 H49 0.9500 ?
C49 C50 1.385(5) ?
C50 H50 0.9500 ?
P3 F1 1.540(3) ?
P3 F2 1.583(3) ?
P3 F3 1.559(4) ?
P3 F4 1.586(3) ?
P3 F5 1.549(3) ?
P3 F6 1.546(4) ?
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 C3 C4 -146.4(3)
Cu1 P1 C3 C8 29.6(3)
Cu1 P1 C9 C10 39.1(3)
Cu1 P1 C9 C14 -145.2(3)
Cu1 P1 C15 C16 -129.6(3)
Cu1 P1 C15 C20 43.8(3)
Cu1 P2 C26 C21 38.7(3)
Cu1 P2 C26 C25 -140.0(2)
Cu1 P2 C27 C28 -119.3(3)
Cu1 P2 C27 C32 54.7(3)
Cu1 P2 C33 C34 -148.5(4)
Cu1 P2 C33 C38 31.0(3)
Cu1 N2 C48 C47 179.4(3)
Cu1 N2 C49 C50 -178.9(3)
P1 C3 C4 C5 176.2(3)
P1 C3 C8 C7 -176.6(3)
P1 C9 C10 C11 176.1(3)
P1 C9 C14 C13 -175.1(3)
P1 C15 C16 C17 172.3(3)
P1 C15 C20 O1 7.6(4)
P1 C15 C20 C19 -173.2(3)
P2 C27 C28 C29 172.4(3)
P2 C27 C32 C31 -173.2(4)
P2 C33 C34 C35 178.5(5)
P2 C33 C38 C37 -178.1(3)
O1 C21 C22 C23 -176.7(3)
O1 C21 C26 P2 -1.5(4)
O1 C21 C26 C25 177.3(3)
O2 C39 C40 C41 179.6(5)
O2 C39 C44 N3 -0.2(5)
O2 C39 C44 C43 179.8(4)
O2 C45 C46 C47 174.7(3)
O2 C45 C46 C50 -8.1(5)
N2 C49 C50 C46 -0.1(6)
N3 C45 C46 C47 -8.0(6)
N3 C45 C46 C50 169.2(4)
C3 P1 C9 C10 -88.9(3)
C3 P1 C9 C14 86.9(3)
C3 P1 C15 C16 -4.2(3)
C3 P1 C15 C20 169.2(2)
C3 C4 C5 C6 0.1(6)
C4 C3 C8 C7 -0.5(5)
C4 C5 C6 C7 -0.3(7)
C5 C6 C7 C8 0.1(6)
C6 C7 C8 C3 0.3(6)
C8 C3 C4 C5 0.3(5)
C9 P1 C3 C4 -17.7(3)
C9 P1 C3 C8 158.3(3)
C9 P1 C15 C16 103.3(3)
C9 P1 C15 C20 -83.3(3)
C9 C10 C11 C12 -0.5(6)
C10 C9 C14 C13 0.6(6)
C10 C11 C12 C13 0.1(7)
C11 C12 C13 C14 0.7(7)
C12 C13 C14 C9 -1.0(7)
C14 C9 C10 C11 0.1(5)
C15 P1 C3 C4 91.5(3)
C15 P1 C3 C8 -92.6(3)
C15 P1 C9 C10 162.4(3)
C15 P1 C9 C14 -21.9(3)
C15 C16 C17 C18 1.1(6)
C16 C15 C20 O1 -178.6(3)
C16 C15 C20 C19 0.6(5)
C16 C17 C18 C19 -0.5(7)
C17 C18 C19 C20 -0.1(6)
C18 C19 C20 O1 179.1(3)
C18 C19 C20 C15 0.0(5)
C20 O1 C21 C22 -98.1(3)
C20 O1 C21 C26 86.0(3)
C20 C15 C16 C17 -1.1(5)
C21 O1 C20 C15 -149.2(3)
C21 O1 C20 C19 31.6(4)
C21 C22 C23 C24 -0.2(6)
C22 C21 C26 P2 -177.3(3)
C22 C21 C26 C25 1.5(5)
C22 C23 C24 C25 0.5(6)
C23 C24 C25 C26 0.1(6)
C24 C25 C26 P2 177.7(3)
C24 C25 C26 C21 -1.1(5)
C26 P2 C27 C28 118.7(3)
C26 P2 C27 C32 -67.3(3)
C26 P2 C33 C34 -23.5(4)
C26 P2 C33 C38 156.0(3)
C26 C21 C22 C23 -0.9(5)
C27 P2 C26 C21 161.1(3)
C27 P2 C26 C25 -17.6(3)
C27 P2 C33 C34 84.5(4)
C27 P2 C33 C38 -96.1(3)
C27 C28 C29 C30 1.2(7)
C28 C27 C32 C31 1.1(6)
C28 C29 C30 C31 -0.1(8)
C29 C30 C31 C32 -0.5(8)
C30 C31 C32 C27 0.0(7)
C32 C27 C28 C29 -1.7(6)
C33 P2 C26 C21 -89.8(3)
C33 P2 C26 C25 91.5(3)
C33 P2 C27 C28 10.8(4)
C33 P2 C27 C32 -175.2(3)
C33 C34 C35 C36 -0.7(10)
C34 C33 C38 C37 1.4(6)
C34 C35 C36 C37 1.9(9)
C35 C36 C37 C38 -1.4(8)
C36 C37 C38 C33 -0.3(7)
C38 C33 C34 C35 -1.0(8)
C39 O2 C45 N3 0.1(4)
C39 O2 C45 C46 177.7(3)
C39 C40 C41 C42 -0.4(9)
C40 C39 C44 N3 179.9(5)
C40 C39 C44 C43 -0.2(7)
C40 C41 C42 C43 1.9(9)
C41 C42 C43 C44 -2.5(9)
C42 C43 C44 N3 -178.4(5)
C42 C43 C44 C39 1.6(8)
C44 N3 C45 O2 -0.2(5)
C44 N3 C45 C46 -177.6(3)
C44 C39 C40 C41 -0.5(8)
C45 O2 C39 C40 180.0(5)
C45 O2 C39 C44 0.1(4)
C45 N3 C44 C39 0.3(5)
C45 N3 C44 C43 -179.7(5)
C45 C46 C47 C48 177.7(3)
C45 C46 C50 C49 -177.2(3)
C46 C47 C48 N2 -1.0(6)
C47 C46 C50 C49 0.1(5)
C48 N2 C49 C50 -0.4(5)
C49 N2 C48 C47 0.9(5)
C50 C46 C47 C48 0.4(5)
