#------------------------------------------------------------------------------
#$Date: 2018-01-26 10:13:43 +0200 (Fri, 26 Jan 2018) $
#$Revision: 205705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/09/2020980.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_2020980
loop_
_publ_author_name
'Zhu, Qiu-Meng'
'Song, Li'
'Chai, Wen-Xiang'
'Shen, Hang-Yan'
'Wei, Qin-Hua'
'Qin, Lai-Shun'
_publ_section_title
;
 A novel luminescent ionic trinuclear Cu₃I₂ cluster cuprous complex
 supported by a P^N ligand: synthesis, structure characterization,
 properties and TD--DFT calculations
;
_journal_coeditor_code           OV3100
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              62
_journal_page_last               68
_journal_paper_doi               10.1107/S2053229617017314
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu3 I2 (C39 H32 N P)3] P F6'
_chemical_formula_moiety         'C51 H42 Cu3 I2 N3 P3 +, F6 P -'
_chemical_formula_sum            'C51 H42 Cu3 F6 I2 N3 P4'
_chemical_formula_weight         1379.17
_chemical_name_systematic
'Tris[μ-diphenyl(pyridin-2-yl)phosphane-κ²P:N]di-μ₃-iodido-tricopper(I)(3 Cu---Cu) hexafluoridophosphate'
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.012(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9310(13)
_cell_length_b                   12.4391(6)
_cell_length_c                   21.7800(11)
_cell_measurement_reflns_used    5956
_cell_measurement_temperature    171.6
_cell_measurement_theta_max      29.5479
_cell_measurement_theta_min      2.9721
_cell_volume                     5078.8(5)
_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      171.6
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0420
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24864
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.978
_exptl_absorpt_coefficient_mu    2.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0391
_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)+(0.0420P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                7796
_reflns_number_total             10513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3100sup1.cif
_cod_data_source_block           I
_cod_database_code               2020980
_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
I I1 0.48055(2) 0.13500(2) 0.17740(2) 0.03011(9) Uani d 1
I I2 0.35643(2) 0.44129(2) 0.17126(2) 0.02628(8) Uani d 1
Cu Cu1 0.48447(3) 0.33329(4) 0.22300(2) 0.03014(14) Uani d 1
Cu Cu2 0.36046(3) 0.22783(4) 0.20357(2) 0.02705(13) Uani d 1
Cu Cu3 0.41757(3) 0.29998(4) 0.10209(2) 0.02646(13) Uani d 1
P P1 0.56213(6) 0.43590(8) 0.18218(5) 0.0225(2) Uani d 1
P P2 0.36674(6) 0.22381(8) 0.30709(5) 0.0219(2) Uani d 1
P P3 0.32268(6) 0.22050(8) 0.04475(5) 0.0232(2) Uani d 1
N N1 0.48872(19) 0.3428(2) 0.31697(16) 0.0256(8) Uani d 1
N N2 0.27172(18) 0.1634(2) 0.15217(15) 0.0205(7) Uani d 1
N N3 0.50364(18) 0.3669(2) 0.06687(15) 0.0227(7) Uani d 1
C C1 0.5448(2) 0.3946(4) 0.3488(2) 0.0337(11) Uani d 1
H H1 0.5813 0.4174 0.3274 0.040 Uiso calc 1
C C2 0.5504(3) 0.4156(3) 0.4114(2) 0.0353(11) Uani d 1
H H2 0.5905 0.4503 0.4318 0.042 Uiso calc 1
C C3 0.4964(3) 0.3847(4) 0.4431(2) 0.0400(12) Uani d 1
H H3 0.4987 0.3989 0.4852 0.048 Uiso calc 1
C C4 0.4383(3) 0.3316(3) 0.4111(2) 0.0318(10) Uani d 1
H H4 0.4005 0.3110 0.4316 0.038 Uiso calc 1
C C5 0.4364(2) 0.3093(3) 0.34875(19) 0.0252(9) Uani d 1
C C6 0.3929(2) 0.0936(3) 0.3425(2) 0.0280(10) Uani d 1
C C7 0.4603(3) 0.0745(4) 0.3711(4) 0.079(2) Uani d 1
H H7 0.4939 0.1295 0.3747 0.095 Uiso calc 1
C C8 0.4792(4) -0.0273(4) 0.3950(4) 0.105(3) Uani d 1
H H8 0.5250 -0.0394 0.4155 0.126 Uiso calc 1
C C9 0.4308(3) -0.1084(4) 0.3885(3) 0.0566(16) Uani d 1
H H9 0.4432 -0.1760 0.4049 0.068 Uiso calc 1
C C10 0.3643(3) -0.0907(4) 0.3581(3) 0.0462(14) Uani d 1
H H10 0.3314 -0.1465 0.3524 0.055 Uiso calc 1
C C11 0.3459(3) 0.0100(3) 0.3359(2) 0.0422(13) Uani d 1
H H11 0.3000 0.0216 0.3157 0.051 Uiso calc 1
C C12 0.2869(2) 0.2630(3) 0.33949(19) 0.0262(9) Uani d 1
C C13 0.2720(2) 0.2301(3) 0.3975(2) 0.0328(10) Uani d 1
H H13 0.3021 0.1819 0.4210 0.039 Uiso calc 1
C C14 0.2120(3) 0.2693(4) 0.4201(2) 0.0447(13) Uani d 1
H H14 0.2022 0.2475 0.4588 0.054 Uiso calc 1
C C15 0.1665(3) 0.3410(4) 0.3851(3) 0.0471(13) Uani d 1
H H15 0.1271 0.3686 0.4009 0.056 Uiso calc 1
C C16 0.1801(3) 0.3707(4) 0.3274(3) 0.0452(13) Uani d 1
H H16 0.1486 0.4165 0.3034 0.054 Uiso calc 1
C C17 0.2399(2) 0.3336(3) 0.3043(2) 0.0317(10) Uani d 1
H H17 0.2490 0.3556 0.2653 0.038 Uiso calc 1
C C18 0.2225(2) 0.1242(3) 0.1846(2) 0.0294(10) Uani d 1
H H18 0.2353 0.1157 0.2271 0.035 Uiso calc 1
C C19 0.1540(2) 0.0953(3) 0.1595(2) 0.0315(10) Uani d 1
H H19 0.1226 0.0644 0.1836 0.038 Uiso calc 1
C C20 0.1340(2) 0.1143(3) 0.0968(2) 0.0329(10) Uani d 1
H H20 0.0878 0.0993 0.0781 0.040 Uiso calc 1
C C21 0.1834(2) 0.1557(3) 0.0626(2) 0.0281(10) Uani d 1
H H21 0.1705 0.1691 0.0205 0.034 Uiso calc 1
C C22 0.2523(2) 0.1774(3) 0.09051(18) 0.0214(9) Uani d 1
C C23 0.2696(2) 0.2998(3) -0.0158(2) 0.0273(9) Uani d 1
C C24 0.2359(3) 0.3921(3) 0.0017(2) 0.0362(11) Uani d 1
H H24 0.2399 0.4104 0.0435 0.043 Uiso calc 1
C C25 0.1965(3) 0.4572(4) -0.0423(3) 0.0482(14) Uani d 1
H H25 0.1739 0.5184 -0.0301 0.058 Uiso calc 1
C C26 0.1912(3) 0.4302(4) -0.1040(3) 0.0540(15) Uani d 1
H H26 0.1654 0.4741 -0.1336 0.065 Uiso calc 1
C C27 0.2233(3) 0.3395(5) -0.1224(2) 0.0585(16) Uani d 1
H H27 0.2189 0.3217 -0.1642 0.070 Uiso calc 1
C C28 0.2626(3) 0.2741(4) -0.0784(2) 0.0410(12) Uani d 1
H H28 0.2843 0.2124 -0.0910 0.049 Uiso calc 1
C C29 0.3413(2) 0.0977(3) 0.00340(19) 0.0264(9) Uani d 1
C C30 0.4084(3) 0.0880(3) -0.0128(2) 0.0354(11) Uani d 1
H H30 0.4430 0.1386 0.0013 0.043 Uiso calc 1
C C31 0.4258(3) 0.0035(4) -0.0501(2) 0.0424(12) Uani d 1
H H31 0.4708 0.0000 -0.0625 0.051 Uiso calc 1
C C32 0.3758(3) -0.0742(4) -0.0683(2) 0.0382(12) Uani d 1
H H32 0.3872 -0.1321 -0.0921 0.046 Uiso calc 1
C C33 0.3097(3) -0.0661(4) -0.0515(2) 0.0479(14) Uani d 1
H H33 0.2756 -0.1182 -0.0645 0.058 Uiso calc 1
C C34 0.2921(3) 0.0185(4) -0.0152(2) 0.0439(13) Uani d 1
H H34 0.2468 0.0218 -0.0033 0.053 Uiso calc 1
C C35 0.5021(3) 0.3538(3) 0.0051(2) 0.0292(10) Uani d 1
H H35 0.4609 0.3258 -0.0175 0.035 Uiso calc 1
C C36 0.5582(3) 0.3796(3) -0.0262(2) 0.0334(11) Uani d 1
H H36 0.5550 0.3678 -0.0686 0.040 Uiso calc 1
C C37 0.6192(3) 0.4233(3) 0.0066(2) 0.0345(11) Uani d 1
H H37 0.6579 0.4413 -0.0133 0.041 Uiso calc 1
C C38 0.6215(2) 0.4398(3) 0.0695(2) 0.0301(10) Uani d 1
H H38 0.6620 0.4696 0.0924 0.036 Uiso calc 1
C C39 0.5634(2) 0.4117(3) 0.09875(19) 0.0235(9) Uani d 1
C C40 0.6570(2) 0.4268(3) 0.21294(19) 0.0258(9) Uani d 1
C C41 0.6956(3) 0.3361(4) 0.2024(2) 0.0454(13) Uani d 1
H H41 0.6728 0.2790 0.1802 0.054 Uiso calc 1
C C42 0.7668(3) 0.3291(4) 0.2240(3) 0.0523(15) Uani d 1
H H42 0.7928 0.2695 0.2145 0.063 Uiso calc 1
C C43 0.7999(3) 0.4111(5) 0.2601(3) 0.0573(16) Uani d 1
H H43 0.8482 0.4065 0.2753 0.069 Uiso calc 1
C C44 0.7617(3) 0.4977(4) 0.2731(3) 0.0546(15) Uani d 1
H H44 0.7839 0.5522 0.2980 0.066 Uiso calc 1
C C45 0.6904(3) 0.5066(4) 0.2500(2) 0.0389(11) Uani d 1
H H45 0.6648 0.5668 0.2594 0.047 Uiso calc 1
C C46 0.5447(2) 0.5804(3) 0.1873(2) 0.0263(9) Uani d 1
C C47 0.5723(3) 0.6567(3) 0.1503(2) 0.0353(11) Uani d 1
H H47 0.6007 0.6351 0.1210 0.042 Uiso calc 1
C C48 0.5577(3) 0.7639(3) 0.1571(2) 0.0437(13) Uani d 1
H H48 0.5756 0.8145 0.1318 0.052 Uiso calc 1
C C49 0.5170(3) 0.7969(4) 0.2007(3) 0.0452(13) Uani d 1
H H49 0.5070 0.8696 0.2045 0.054 Uiso calc 1
C C50 0.4906(3) 0.7232(4) 0.2391(3) 0.0465(13) Uani d 1
H H50 0.4639 0.7457 0.2695 0.056 Uiso calc 1
C C51 0.5048(2) 0.6149(3) 0.2315(2) 0.0336(11) Uani d 1
H H51 0.4869 0.5646 0.2569 0.040 Uiso calc 1
P P4 0.88084(7) 0.22006(9) 0.08383(6) 0.0344(3) Uani d 1
F F1 0.90245(17) 0.3067(2) 0.13641(13) 0.0530(8) Uani d 1
F F2 0.85547(18) 0.1395(2) 0.13312(13) 0.0532(8) Uani d 1
F F3 0.95930(16) 0.1698(2) 0.09602(14) 0.0530(8) Uani d 1
F F4 0.85893(15) 0.13212(19) 0.03046(12) 0.0420(7) Uani d 1
F F5 0.90578(17) 0.2993(2) 0.03318(13) 0.0506(8) Uani d 1
F F6 0.80253(16) 0.2699(2) 0.07082(15) 0.0530(8) 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'
I I -0.4742 1.8119 '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'
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
I1 Cu1 I2 108.10(2) y
I1 Cu2 I2 110.866(19) y
I2 Cu3 I1 109.551(19) y
P1 Cu1 I1 111.66(3) y
P1 Cu1 I2 98.28(3) y
P2 Cu2 I1 106.05(3) y
P2 Cu2 I2 105.96(3) y
P3 Cu3 I1 104.13(3) y
P3 Cu3 I2 102.97(3) y
N1 Cu1 I1 115.08(9) y
N1 Cu1 I2 106.29(10) y
N2 Cu2 I1 111.75(9) y
N2 Cu2 I2 104.30(9) y
N3 Cu3 I1 102.70(9) y
N3 Cu3 I2 111.61(9) y
N1 Cu1 P1 115.59(10) y
N2 Cu2 P2 117.75(10) y
N3 Cu3 P3 125.14(10) y
Cu1 I1 Cu2 60.062(17) ?
Cu1 I1 Cu3 61.574(17) ?
Cu2 I1 Cu3 60.163(16) ?
Cu2 I2 Cu1 56.855(16) ?
Cu3 I2 Cu1 60.330(17) ?
Cu3 I2 Cu2 60.726(16) ?
I1 Cu1 Cu2 60.432(17) ?
I1 Cu1 Cu3 61.557(16) ?
Cu2 Cu1 I2 59.377(17) ?
Cu2 Cu1 Cu3 60.270(19) ?
Cu3 Cu1 I2 56.619(17) ?
P1 Cu1 Cu2 146.51(4) ?
P1 Cu1 Cu3 86.92(3) ?
N1 Cu1 Cu2 95.64(10) ?
N1 Cu1 Cu3 154.79(10) ?
I1 Cu2 Cu3 61.869(17) ?
Cu1 Cu2 I1 59.506(17) ?
Cu1 Cu2 I2 63.768(17) ?
Cu1 Cu2 Cu3 62.001(19) ?
Cu3 Cu2 I2 58.472(15) ?
P2 Cu2 Cu1 85.95(3) ?
P2 Cu2 Cu3 147.78(4) ?
N2 Cu2 Cu1 156.17(9) ?
N2 Cu2 Cu3 94.19(9) ?
I1 Cu3 Cu1 56.868(16) ?
I2 Cu3 Cu1 63.051(17) ?
I2 Cu3 Cu2 60.802(16) ?
Cu2 Cu3 I1 57.968(16) ?
Cu2 Cu3 Cu1 57.730(18) ?
P3 Cu3 Cu1 143.66(4) ?
P3 Cu3 Cu2 85.99(3) ?
N3 Cu3 I1 102.70(9) ?
N3 Cu3 I2 111.61(9) ?
N3 Cu3 Cu1 90.73(9) ?
N3 Cu3 Cu2 148.12(10) ?
C39 P1 Cu1 113.56(13) ?
C40 P1 Cu1 119.18(13) ?
C40 P1 C39 101.75(19) ?
C40 P1 C46 102.38(19) ?
C46 P1 Cu1 113.82(15) ?
C46 P1 C39 104.29(18) ?
C5 P2 Cu2 114.76(14) ?
C6 P2 Cu2 114.58(14) ?
C6 P2 C5 99.85(19) ?
C12 P2 Cu2 116.94(14) ?
C12 P2 C5 103.38(19) ?
C12 P2 C6 105.31(19) ?
C22 P3 Cu3 113.84(13) ?
C23 P3 Cu3 118.35(13) ?
C23 P3 C22 100.37(19) ?
C23 P3 C29 102.65(19) ?
C29 P3 Cu3 116.24(15) ?
C29 P3 C22 103.05(18) ?
C1 N1 Cu1 117.5(3) ?
C1 N1 C5 117.7(4) ?
C5 N1 Cu1 124.5(3) ?
C18 N2 Cu2 115.6(3) ?
C18 N2 C22 117.3(4) ?
C22 N2 Cu2 125.5(3) ?
C35 N3 Cu3 114.3(3) ?
C35 N3 C39 117.3(4) ?
C39 N3 Cu3 128.1(3) ?
N1 C1 H1 118.4 ?
N1 C1 C2 123.1(4) ?
C2 C1 H1 118.4 ?
C1 C2 H2 120.5 ?
C3 C2 C1 119.1(4) ?
C3 C2 H2 120.5 ?
C2 C3 H3 120.7 ?
C2 C3 C4 118.6(4) ?
C4 C3 H3 120.7 ?
C3 C4 H4 120.0 ?
C5 C4 C3 120.0(4) ?
C5 C4 H4 120.0 ?
N1 C5 P2 117.0(3) ?
N1 C5 C4 121.4(4) ?
C4 C5 P2 121.5(3) ?
C7 C6 P2 121.9(3) ?
C7 C6 C11 118.2(4) ?
C11 C6 P2 119.7(4) ?
C6 C7 H7 119.9 ?
C6 C7 C8 120.3(5) ?
C8 C7 H7 119.9 ?
C7 C8 H8 120.0 ?
C9 C8 C7 120.1(6) ?
C9 C8 H8 120.0 ?
C8 C9 H9 120.1 ?
C10 C9 C8 119.8(5) ?
C10 C9 H9 120.1 ?
C9 C10 H10 120.2 ?
C9 C10 C11 119.7(5) ?
C11 C10 H10 120.2 ?
C6 C11 C10 122.0(5) ?
C6 C11 H11 119.0 ?
C10 C11 H11 119.0 ?
C13 C12 P2 123.8(3) ?
C13 C12 C17 119.2(4) ?
C17 C12 P2 117.0(3) ?
C12 C13 H13 120.1 ?
C14 C13 C12 119.8(4) ?
C14 C13 H13 120.1 ?
C13 C14 H14 119.8 ?
C13 C14 C15 120.4(4) ?
C15 C14 H14 119.8 ?
C14 C15 H15 120.2 ?
C16 C15 C14 119.6(5) ?
C16 C15 H15 120.2 ?
C15 C16 H16 119.6 ?
C15 C16 C17 120.8(5) ?
C17 C16 H16 119.6 ?
C12 C17 H17 120.0 ?
C16 C17 C12 120.0(4) ?
C16 C17 H17 120.0 ?
N2 C18 H18 117.6 ?
N2 C18 C19 124.7(4) ?
C19 C18 H18 117.6 ?
C18 C19 H19 121.4 ?
C18 C19 C20 117.2(4) ?
C20 C19 H19 121.4 ?
C19 C20 H20 120.5 ?
C21 C20 C19 119.1(4) ?
C21 C20 H20 120.5 ?
C20 C21 H21 119.8 ?
C20 C21 C22 120.3(4) ?
C22 C21 H21 119.8 ?
N2 C22 P3 117.1(3) ?
N2 C22 C21 121.2(4) ?
C21 C22 P3 121.6(3) ?
C24 C23 P3 118.2(3) ?
C28 C23 P3 123.4(3) ?
C28 C23 C24 118.3(4) ?
C23 C24 H24 119.5 ?
C25 C24 C23 120.9(4) ?
C25 C24 H24 119.5 ?
C24 C25 H25 120.3 ?
C26 C25 C24 119.3(5) ?
C26 C25 H25 120.3 ?
C25 C26 H26 119.6 ?
C27 C26 C25 120.9(5) ?
C27 C26 H26 119.6 ?
C26 C27 H27 120.1 ?
C26 C27 C28 119.8(5) ?
C28 C27 H27 120.1 ?
C23 C28 C27 120.7(5) ?
C23 C28 H28 119.7 ?
C27 C28 H28 119.7 ?
C30 C29 P3 116.7(3) ?
C30 C29 C34 118.3(4) ?
C34 C29 P3 124.9(4) ?
C29 C30 H30 119.4 ?
C29 C30 C31 121.3(4) ?
C31 C30 H30 119.4 ?
C30 C31 H31 120.3 ?
C32 C31 C30 119.3(5) ?
C32 C31 H31 120.3 ?
C31 C32 H32 120.2 ?
C33 C32 C31 119.6(4) ?
C33 C32 H32 120.2 ?
C32 C33 H33 119.5 ?
C32 C33 C34 121.0(5) ?
C34 C33 H33 119.5 ?
C29 C34 C33 120.3(5) ?
C29 C34 H34 119.9 ?
C33 C34 H34 119.9 ?
N3 C35 H35 118.2 ?
N3 C35 C36 123.6(4) ?
C36 C35 H35 118.2 ?
C35 C36 H36 120.6 ?
C35 C36 C37 118.8(4) ?
C37 C36 H36 120.6 ?
C36 C37 H37 120.6 ?
C38 C37 C36 118.7(4) ?
C38 C37 H37 120.6 ?
C37 C38 H38 120.0 ?
C37 C38 C39 120.0(4) ?
C39 C38 H38 120.0 ?
N3 C39 P1 116.5(3) ?
N3 C39 C38 121.6(4) ?
C38 C39 P1 122.0(3) ?
C41 C40 P1 120.3(4) ?
C45 C40 P1 121.1(3) ?
C45 C40 C41 118.5(4) ?
C40 C41 H41 119.6 ?
C42 C41 C40 120.9(5) ?
C42 C41 H41 119.6 ?
C41 C42 H42 120.1 ?
C41 C42 C43 119.7(5) ?
C43 C42 H42 120.1 ?
C42 C43 H43 120.2 ?
C44 C43 C42 119.7(5) ?
C44 C43 H43 120.2 ?
C43 C44 H44 119.6 ?
C43 C44 C45 120.8(5) ?
C45 C44 H44 119.6 ?
C40 C45 C44 120.2(5) ?
C40 C45 H45 119.9 ?
C44 C45 H45 119.9 ?
C47 C46 P1 123.2(3) ?
C51 C46 P1 118.1(3) ?
C51 C46 C47 118.6(4) ?
C46 C47 H47 119.9 ?
C48 C47 C46 120.1(5) ?
C48 C47 H47 119.9 ?
C47 C48 H48 119.7 ?
C49 C48 C47 120.5(5) ?
C49 C48 H48 119.7 ?
C48 C49 H49 119.7 ?
C48 C49 C50 120.6(4) ?
C50 C49 H49 119.7 ?
C49 C50 H50 120.7 ?
C49 C50 C51 118.6(5) ?
C51 C50 H50 120.7 ?
C46 C51 C50 121.5(5) ?
C46 C51 H51 119.3 ?
C50 C51 H51 119.3 ?
F1 P4 F2 90.71(16) ?
F1 P4 F3 90.30(17) ?
F1 P4 F4 180.0(3) ?
F1 P4 F5 90.46(16) ?
F1 P4 F6 90.24(17) ?
F2 P4 F3 90.14(17) ?
F2 P4 F4 89.28(15) ?
F2 P4 F5 178.83(17) ?
F2 P4 F6 90.24(17) ?
F3 P4 F4 89.67(16) ?
F3 P4 F5 89.93(17) ?
F5 P4 F4 89.55(14) ?
F6 P4 F3 179.34(19) ?
F6 P4 F4 89.79(16) ?
F6 P4 F5 89.67(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 I1 2.6561(6) y
Cu2 I1 2.6810(6) y
Cu3 I1 2.7889(6) y
Cu1 I2 2.8616(7) y
Cu2 I2 2.7453(6) y
Cu3 I2 2.6807(6) y
Cu1 N1 2.040(3) y
Cu2 N2 2.048(3) y
Cu3 N3 2.070(3) y
Cu1 P1 2.2238(11) y
Cu2 P2 2.2418(11) y
Cu3 P3 2.2669(12) y
Cu1 Cu2 2.6711(7) y
Cu1 Cu3 2.7893(8) y
Cu2 Cu3 2.7433(7) y
P1 C39 1.845(4) ?
P1 C40 1.831(4) ?
P1 C46 1.833(4) ?
P2 C5 1.832(4) ?
P2 C6 1.832(4) ?
P2 C12 1.822(4) ?
P3 C22 1.851(4) ?
P3 C23 1.831(4) ?
P3 C29 1.832(4) ?
N1 C1 1.348(5) ?
N1 C5 1.352(5) ?
N2 C18 1.338(5) ?
N2 C22 1.353(5) ?
N3 C35 1.351(5) ?
N3 C39 1.361(5) ?
C1 H1 0.9300 ?
C1 C2 1.378(6) ?
C2 H2 0.9300 ?
C2 C3 1.366(7) ?
C3 H3 0.9300 ?
C3 C4 1.385(6) ?
C4 H4 0.9300 ?
C4 C5 1.382(6) ?
C6 C7 1.360(7) ?
C6 C11 1.363(6) ?
C7 H7 0.9300 ?
C7 C8 1.397(7) ?
C8 H8 0.9300 ?
C8 C9 1.357(8) ?
C9 H9 0.9300 ?
C9 C10 1.356(7) ?
C10 H10 0.9300 ?
C10 C11 1.370(6) ?
C11 H11 0.9300 ?
C12 C13 1.393(6) ?
C12 C17 1.399(6) ?
C13 H13 0.9300 ?
C13 C14 1.386(6) ?
C14 H14 0.9300 ?
C14 C15 1.391(7) ?
C15 H15 0.9300 ?
C15 C16 1.369(7) ?
C16 H16 0.9300 ?
C16 C17 1.382(7) ?
C17 H17 0.9300 ?
C18 H18 0.9300 ?
C18 C19 1.383(6) ?
C19 H19 0.9300 ?
C19 C20 1.385(6) ?
C20 H20 0.9300 ?
C20 C21 1.373(6) ?
C21 H21 0.9300 ?
C21 C22 1.388(6) ?
C23 C24 1.392(6) ?
C23 C28 1.388(6) ?
C24 H24 0.9300 ?
C24 C25 1.390(7) ?
C25 H25 0.9300 ?
C25 C26 1.377(8) ?
C26 H26 0.9300 ?
C26 C27 1.367(8) ?
C27 H27 0.9300 ?
C27 C28 1.392(7) ?
C28 H28 0.9300 ?
C29 C30 1.370(6) ?
C29 C34 1.378(6) ?
C30 H30 0.9300 ?
C30 C31 1.395(6) ?
C31 H31 0.9300 ?
C31 C32 1.372(7) ?
C32 H32 0.9300 ?
C32 C33 1.357(7) ?
C33 H33 0.9300 ?
C33 C34 1.384(6) ?
C34 H34 0.9300 ?
C35 H35 0.9300 ?
C35 C36 1.377(6) ?
C36 H36 0.9300 ?
C36 C37 1.383(6) ?
C37 H37 0.9300 ?
C37 C38 1.379(6) ?
C38 H38 0.9300 ?
C38 C39 1.391(6) ?
C40 C41 1.381(6) ?
C40 C45 1.377(6) ?
C41 H41 0.9300 ?
C41 C42 1.367(7) ?
C42 H42 0.9300 ?
C42 C43 1.383(8) ?
C43 H43 0.9300 ?
C43 C44 1.350(8) ?
C44 H44 0.9300 ?
C44 C45 1.378(7) ?
C45 H45 0.9300 ?
C46 C47 1.393(6) ?
C46 C51 1.373(6) ?
C47 H47 0.9300 ?
C47 C48 1.375(6) ?
C48 H48 0.9300 ?
C48 C49 1.367(7) ?
C49 H49 0.9300 ?
C49 C50 1.380(7) ?
C50 H50 0.9300 ?
C50 C51 1.388(6) ?
C51 H51 0.9300 ?
P4 F1 1.584(3) ?
P4 F2 1.591(3) ?
P4 F3 1.599(3) ?
P4 F4 1.608(3) ?
P4 F5 1.599(3) ?
P4 F6 1.595(3) ?
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 C39 N3 22.6(3)
Cu1 P1 C39 C38 -158.8(3)
Cu1 P1 C40 C41 70.3(4)
Cu1 P1 C40 C45 -105.8(4)
Cu1 P1 C46 C47 -161.0(3)
Cu1 P1 C46 C51 21.8(4)
Cu1 N1 C1 C2 173.6(4)
Cu1 N1 C5 P2 14.0(4)
Cu1 N1 C5 C4 -170.8(3)
Cu2 P2 C5 N1 -17.5(3)
Cu2 P2 C5 C4 167.4(3)
Cu2 P2 C6 C7 102.0(5)
Cu2 P2 C6 C11 -72.5(4)
Cu2 P2 C12 C13 156.0(3)
Cu2 P2 C12 C17 -26.5(4)
Cu2 N2 C18 C19 167.7(3)
Cu2 N2 C22 P3 20.1(4)
Cu2 N2 C22 C21 -162.7(3)
Cu3 P3 C22 N2 -21.2(3)
Cu3 P3 C22 C21 161.7(3)
Cu3 P3 C23 C24 -60.9(4)
Cu3 P3 C23 C28 117.6(4)
Cu3 P3 C29 C30 -27.6(4)
Cu3 P3 C29 C34 156.1(4)
Cu3 N3 C35 C36 -171.3(3)
Cu3 N3 C39 P1 -10.7(4)
Cu3 N3 C39 C38 170.7(3)
P1 C40 C41 C42 178.7(4)
P1 C40 C45 C44 179.4(4)
P1 C46 C47 C48 -179.3(4)
P1 C46 C51 C50 178.6(4)
P2 C6 C7 C8 -177.1(6)
P2 C6 C11 C10 175.9(4)
P2 C12 C13 C14 176.0(3)
P2 C12 C17 C16 -176.9(4)
P3 C23 C24 C25 178.3(4)
P3 C23 C28 C27 -177.9(4)
P3 C29 C30 C31 -173.0(4)
P3 C29 C34 C33 173.7(4)
N1 C1 C2 C3 -1.4(7)
N2 C18 C19 C20 -3.8(7)
N3 C35 C36 C37 -1.3(7)
C1 N1 C5 P2 -172.1(3)
C1 N1 C5 C4 3.0(6)
C1 C2 C3 C4 1.1(7)
C2 C3 C4 C5 1.2(7)
C3 C4 C5 P2 171.6(3)
C3 C4 C5 N1 -3.3(6)
C5 P2 C6 C7 -21.2(5)
C5 P2 C6 C11 164.3(4)
C5 P2 C12 C13 -76.8(4)
C5 P2 C12 C17 100.6(3)
C5 N1 C1 C2 -0.7(6)
C6 P2 C5 N1 105.6(3)
C6 P2 C5 C4 -69.6(4)
C6 P2 C12 C13 27.5(4)
C6 P2 C12 C17 -155.0(3)
C6 C7 C8 C9 1.6(14)
C7 C6 C11 C10 1.2(8)
C7 C8 C9 C10 0.7(13)
C8 C9 C10 C11 -2.0(10)
C9 C10 C11 C6 1.0(9)
C11 C6 C7 C8 -2.5(11)
C12 P2 C5 N1 -146.0(3)
C12 P2 C5 C4 38.9(4)
C12 P2 C6 C7 -128.1(5)
C12 P2 C6 C11 57.4(4)
C12 C13 C14 C15 0.3(7)
C13 C12 C17 C16 0.7(7)
C13 C14 C15 C16 1.7(8)
C14 C15 C16 C17 -2.5(8)
C15 C16 C17 C12 1.3(7)
C17 C12 C13 C14 -1.4(6)
C18 N2 C22 P3 -174.9(3)
C18 N2 C22 C21 2.3(5)
C18 C19 C20 C21 2.9(6)
C19 C20 C21 C22 0.3(6)
C20 C21 C22 P3 173.9(3)
C20 C21 C22 N2 -3.1(6)
C22 P3 C23 C24 63.6(4)
C22 P3 C23 C28 -117.9(4)
C22 P3 C29 C30 -152.8(4)
C22 P3 C29 C34 30.8(5)
C22 N2 C18 C19 1.2(6)
C23 P3 C22 N2 -148.7(3)
C23 P3 C22 C21 34.2(4)
C23 P3 C29 C30 103.2(4)
C23 P3 C29 C34 -73.1(4)
C23 C24 C25 C26 -0.5(7)
C24 C23 C28 C27 0.6(7)
C24 C25 C26 C27 1.0(8)
C25 C26 C27 C28 -0.7(9)
C26 C27 C28 C23 -0.1(8)
C28 C23 C24 C25 -0.3(7)
C29 P3 C22 N2 105.6(3)
C29 P3 C22 C21 -71.5(4)
C29 P3 C23 C24 169.6(3)
C29 P3 C23 C28 -11.9(4)
C29 C30 C31 C32 -3.3(7)
C30 C29 C34 C33 -2.6(7)
C30 C31 C32 C33 2.1(8)
C31 C32 C33 C34 -1.2(8)
C32 C33 C34 C29 1.5(8)
C34 C29 C30 C31 3.6(7)
C35 N3 C39 P1 176.6(3)
C35 N3 C39 C38 -2.0(6)
C35 C36 C37 C38 -0.2(6)
C36 C37 C38 C39 0.5(6)
C37 C38 C39 P1 -177.9(3)
C37 C38 C39 N3 0.6(6)
C39 P1 C40 C41 -55.4(4)
C39 P1 C40 C45 128.5(4)
C39 P1 C46 C47 -36.7(4)
C39 P1 C46 C51 146.1(4)
C39 N3 C35 C36 2.3(6)
C40 P1 C39 N3 152.0(3)
C40 P1 C39 C38 -29.5(4)
C40 P1 C46 C47 69.0(4)
C40 P1 C46 C51 -108.2(4)
C40 C41 C42 C43 3.8(8)
C41 C40 C45 C44 3.2(7)
C41 C42 C43 C44 -0.6(9)
C42 C43 C44 C45 -1.2(9)
C43 C44 C45 C40 -0.1(8)
C45 C40 C41 C42 -5.1(7)
C46 P1 C39 N3 -101.8(3)
C46 P1 C39 C38 76.7(4)
C46 P1 C40 C41 -163.1(4)
C46 P1 C40 C45 20.8(4)
C46 C47 C48 C49 1.1(8)
C47 C46 C51 C50 1.3(7)
C47 C48 C49 C50 0.8(8)
C48 C49 C50 C51 -1.6(8)
C49 C50 C51 C46 0.6(7)
C51 C46 C47 C48 -2.1(7)

_cod_database_fobs_code 2020980
