#------------------------------------------------------------------------------
#$Date: 2019-11-25 10:49:22 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/01/4130143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4130143
loop_
_publ_author_name
'Ziegler, Micah S.'
'Levine, Daniel S.'
'Lakshmi, K. V.'
'Tilley, T. Don'
_publ_section_title
;
 Aryl Group Transfer from Tetraarylborato Anions to an Electrophilic
 Dicopper(I) Center and Mixed-Valence μ-Aryl Dicopper(I,II) Complexes.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6484
_journal_page_last               6491
_journal_paper_doi               10.1021/jacs.6b00802
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C32 H23 Cu2 F2 N7, 2(F6 P),2.5(C6 H5 N1 O2)'
_chemical_formula_sum            'C47 H35.5 Cu2 F14 N9.5 O5 P2'
_chemical_formula_weight         1268.75
_chemical_name_common            '[Cu2(NCCH3)DPFN](PF6)2,2.5(C6H5NO2)'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.132(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2462(4)
_cell_length_b                   21.4566(9)
_cell_length_c                   22.8408(9)
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.61
_cell_volume                     4992.8(3)
_computing_cell_refinement       'Bruker APEX2 v. 2014.1-1'
_computing_data_collection       'Bruker APEX2 v. 2014.1-1'
_computing_data_reduction        'Bruker APEX2 v. 2014.1-1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65807
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         1.306
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.6371
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       plate
_exptl_crystal_F_000             2553
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         9180
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+7.6023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8071
_reflns_number_total             9180
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b00802_si_002.cif
_cod_data_source_block           shelx1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130143
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.990
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8969(3) 0.73563(11) 0.30588(10) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.8383(3) 0.70794(11) 0.35299(11) 0.0230(5) Uani 1 1 d . . . . .
H2 H 0.8912 0.6902 0.3854 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7052(3) 0.70720(12) 0.35102(11) 0.0258(6) Uani 1 1 d . . . . .
H3 H 0.6641 0.6886 0.3821 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6284(3) 0.73425(12) 0.30248(11) 0.0222(5) Uani 1 1 d . . . . .
C5 C 0.4897(3) 0.73719(14) 0.29608(12) 0.0297(6) Uani 1 1 d . . . . .
H5 H 0.4414 0.7200 0.3254 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4258(3) 0.76490(14) 0.24754(12) 0.0287(6) Uani 1 1 d . . . . .
H6 H 0.3328 0.7675 0.2428 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5002(2) 0.78959(12) 0.20458(11) 0.0214(5) Uani 1 1 d . . . . .
C8 C 0.6946(2) 0.76058(11) 0.25757(10) 0.0185(5) Uani 1 1 d . . . . .
C9 C 1.0460(2) 0.73732(12) 0.30602(10) 0.0209(5) Uani 1 1 d . . . . .
C10 C 1.0934(2) 0.69835(12) 0.25605(11) 0.0212(5) Uani 1 1 d . . . . .
C11 C 1.1805(3) 0.64944(12) 0.26760(12) 0.0265(6) Uani 1 1 d . . . . .
H11 H 1.2099 0.6377 0.3069 0.032 Uiso 1 1 calc R U . . .
C12 C 1.2238(3) 0.61804(14) 0.22034(13) 0.0348(7) Uani 1 1 d . . . . .
H12 H 1.2840 0.5845 0.2269 0.042 Uiso 1 1 calc R U . . .
C13 C 1.1787(3) 0.63592(14) 0.16341(13) 0.0352(7) Uani 1 1 d . . . . .
H13 H 1.2067 0.6147 0.1305 0.042 Uiso 1 1 calc R U . . .
C14 C 1.0923(3) 0.68526(13) 0.15577(12) 0.0270(6) Uani 1 1 d . . . . .
H14 H 1.0616 0.6978 0.1168 0.032 Uiso 1 1 calc R U . . .
C15 C 1.1018(2) 0.80357(12) 0.30448(11) 0.0208(5) Uani 1 1 d . . . . .
C16 C 1.1908(3) 0.82553(13) 0.34938(12) 0.0273(6) Uani 1 1 d . . . . .
H16 H 1.2149 0.8010 0.3834 0.033 Uiso 1 1 calc R U . . .
C17 C 1.2442(3) 0.88429(14) 0.34361(13) 0.0322(6) Uani 1 1 d . . . . .
H17 H 1.3055 0.9006 0.3738 0.039 Uiso 1 1 calc R U . . .
C18 C 1.2075(3) 0.91886(13) 0.29363(13) 0.0312(6) Uani 1 1 d . . . . .
H18 H 1.2445 0.9588 0.2884 0.037 Uiso 1 1 calc R U . . .
C19 C 1.1159(3) 0.89410(12) 0.25140(12) 0.0266(6) Uani 1 1 d . . . . .
H19 H 1.0889 0.9183 0.2174 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4332(2) 0.82137(13) 0.14881(11) 0.0235(5) Uani 1 1 d . . . . .
C21 C 0.4599(3) 0.78541(13) 0.09304(11) 0.0237(5) Uani 1 1 d . . . . .
C22 C 0.3594(3) 0.75623(13) 0.05824(12) 0.0279(6) Uani 1 1 d . . . . .
H22 H 0.2714 0.7588 0.0676 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3897(3) 0.72314(15) 0.00926(13) 0.0338(7) Uani 1 1 d . . . . .
H23 H 0.3227 0.7025 -0.0154 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5184(3) 0.72051(16) -0.00320(13) 0.0396(7) Uani 1 1 d . . . . .
H24 H 0.5415 0.6982 -0.0365 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6126(3) 0.75090(16) 0.03373(13) 0.0374(7) Uani 1 1 d . . . . .
H25 H 0.7012 0.7490 0.0251 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4707(2) 0.89070(12) 0.14802(10) 0.0223(5) Uani 1 1 d . . . . .
C27 C 0.3778(3) 0.93693(14) 0.15206(12) 0.0293(6) Uani 1 1 d . . . . .
H27 H 0.2879 0.9267 0.1533 0.035 Uiso 1 1 calc R U . . .
C28 C 0.4192(3) 0.99836(15) 0.15429(13) 0.0365(7) Uani 1 1 d . . . . .
H28 H 0.3577 1.0310 0.1574 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5499(3) 1.01193(14) 0.15192(13) 0.0358(7) Uani 1 1 d . . . . .
H29 H 0.5801 1.0538 0.1540 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6365(3) 0.96319(13) 0.14645(12) 0.0298(6) Uani 1 1 d . . . . .
H30 H 0.7264 0.9725 0.1439 0.036 Uiso 1 1 calc R U . . .
C31 C 0.9418(3) 0.85870(12) 0.07991(11) 0.0253(6) Uani 1 1 d . . . . .
C32 C 0.9959(5) 0.88565(16) 0.02977(15) 0.0591(12) Uani 1 1 d . . . . .
H32A H 0.9639 0.8625 -0.0059 0.089 Uiso 1 1 calc R U . . .
H32B H 1.0919 0.8834 0.0358 0.089 Uiso 1 1 calc R U . . .
H32C H 0.9686 0.9293 0.0254 0.089 Uiso 1 1 calc R U . . .
N1 N 0.8280(2) 0.76060(9) 0.25966(8) 0.0183(4) Uani 1 1 d . . . . .
N2 N 0.6297(2) 0.78764(9) 0.20913(9) 0.0180(4) Uani 1 1 d . . . . .
N3 N 1.0497(2) 0.71642(10) 0.20114(9) 0.0207(4) Uani 1 1 d . . . . .
N4 N 1.0635(2) 0.83738(10) 0.25622(9) 0.0209(4) Uani 1 1 d . . . . .
N5 N 0.5851(2) 0.78299(11) 0.08121(10) 0.0278(5) Uani 1 1 d . . . . .
N6 N 0.5983(2) 0.90346(10) 0.14461(9) 0.0224(5) Uani 1 1 d . . . . .
N7 N 0.8982(2) 0.83747(9) 0.11914(9) 0.0185(4) Uani 1 1 d . . . . .
F1 F 1.09882(15) 0.71034(7) 0.35867(6) 0.0271(3) Uani 1 1 d . . . . .
F2 F 0.29845(14) 0.81873(8) 0.15227(7) 0.0293(3) Uani 1 1 d . . . . .
F3 F 0.95517(17) 0.97696(8) 0.14117(8) 0.0392(4) Uani 1 1 d . . . . .
F4 F 0.8983(2) 1.05726(11) 0.07989(9) 0.0601(6) Uani 1 1 d . . . . .
F5 F 1.1037(2) 1.01921(9) 0.08613(8) 0.0470(5) Uani 1 1 d . . . . .
F6 F 1.12444(18) 1.03252(9) 0.18386(8) 0.0434(4) Uani 1 1 d . . . . .
F7 F 0.9176(2) 1.07133(10) 0.17773(10) 0.0615(6) Uani 1 1 d . . . . .
F8 F 1.0667(2) 1.11366(8) 0.12313(9) 0.0511(5) Uani 1 1 d . . . . .
F9 F 0.90335(17) 0.23998(9) 0.02488(8) 0.0440(4) Uani 1 1 d . . . . .
F10 F 0.91860(18) 0.33863(9) -0.00869(8) 0.0438(4) Uani 1 1 d . . . . .
F11 F 1.1331(2) 0.34114(9) 0.02872(8) 0.0457(5) Uani 1 1 d . . . . .
F12 F 0.9773(2) 0.31639(10) 0.08762(8) 0.0586(6) Uani 1 1 d . . . . .
F13 F 1.11625(18) 0.24232(9) 0.06154(8) 0.0424(4) Uani 1 1 d . . . . .
F14 F 1.05946(18) 0.26495(9) -0.03356(7) 0.0389(4) Uani 1 1 d . . . . .
P1 P 1.00960(7) 1.04589(3) 0.13208(3) 0.02562(16) Uani 1 1 d . . . . .
P2 P 1.01793(8) 0.29110(4) 0.02725(3) 0.03051(17) Uani 1 1 d . . . . .
Cu1 Cu 0.92982(3) 0.79450(2) 0.19501(2) 0.01780(9) Uani 1 1 d . . . . .
Cu2 Cu 0.71734(3) 0.82651(2) 0.14203(2) 0.01966(9) Uani 1 1 d . . . . .
C90 C 0.8586(18) 0.5646(8) 0.1410(9) 0.074(8) Uani 0.545(4) 1 d . . P A 1
C91 C 0.9024(7) 0.5132(3) 0.1671(3) 0.0427(16) Uani 0.545(4) 1 d . . P A 1
H91 H 0.9118 0.5091 0.2087 0.051 Uiso 0.545(4) 1 calc R U P A 1
C92 C 0.9338(6) 0.4656(3) 0.1313(3) 0.0495(17) Uani 0.545(4) 1 d . . P A 1
H92 H 0.9649 0.4271 0.1478 0.059 Uiso 0.545(4) 1 calc R U P A 1
C93 C 0.9199(9) 0.4740(3) 0.0696(4) 0.070(2) Uani 0.545(4) 1 d . . P A 1
H93 H 0.9401 0.4407 0.0448 0.085 Uiso 0.545(4) 1 calc R U P A 1
C94 C 0.8783(11) 0.5290(4) 0.0455(4) 0.079(3) Uani 0.545(4) 1 d . . P A 1
H94 H 0.8771 0.5357 0.0043 0.095 Uiso 0.545(4) 1 calc R U P A 1
C95 C 0.833(3) 0.5802(13) 0.0851(12) 0.184(12) Uani 0.545(4) 1 d . . P A 1
H95 H 0.7925 0.6180 0.0714 0.221 Uiso 0.545(4) 1 calc R U P A 1
N90 N 0.8169(5) 0.6188(2) 0.1792(2) 0.0380(12) Uani 0.545(4) 1 d . . P A 1
O90 O 0.8406(5) 0.6123(2) 0.23300(19) 0.0539(13) Uani 0.545(4) 1 d . . P A 1
O91 O 0.7625(5) 0.66446(19) 0.1566(2) 0.0474(12) Uani 0.545(4) 1 d . . P A 1
C90A C 0.8639(16) 0.5643(9) 0.1462(5) 0.034(5) Uani 0.455(4) 1 d . . P A 2
C91A C 0.8114(11) 0.5760(4) 0.1967(4) 0.065(3) Uani 0.455(4) 1 d . . P A 2
H91A H 0.8464 0.5596 0.2337 0.078 Uiso 0.455(4) 1 calc R U P A 2
C92A C 0.6980(11) 0.6152(4) 0.1892(4) 0.063(3) Uani 0.455(4) 1 d . . P A 2
H92A H 0.6534 0.6278 0.2216 0.076 Uiso 0.455(4) 1 calc R U P A 2
C93A C 0.6578(11) 0.6333(4) 0.1337(5) 0.071(3) Uani 0.455(4) 1 d . . P A 2
H93A H 0.5855 0.6612 0.1279 0.085 Uiso 0.455(4) 1 calc R U P A 2
C94A C 0.7137(12) 0.6145(5) 0.0856(5) 0.077(3) Uani 0.455(4) 1 d . . P A 2
H94A H 0.6707 0.6263 0.0484 0.092 Uiso 0.455(4) 1 calc R U P A 2
C95A C 0.8362(8) 0.5771(4) 0.0854(4) 0.0218(17) Uani 0.455(4) 1 d . U P A 2
H95A H 0.8827 0.5651 0.0534 0.026 Uiso 0.455(4) 1 calc R U P A 2
N90A N 0.9806(10) 0.5141(3) 0.1556(4) 0.057(2) Uani 0.455(4) 1 d . . P A 2
O90A O 1.0155(7) 0.4952(4) 0.2056(4) 0.089(3) Uani 0.455(4) 1 d . . P A 2
O91A O 1.0353(7) 0.5007(3) 0.1130(4) 0.078(2) Uani 0.455(4) 1 d . . P A 2
C80 C 0.5839(8) 0.4675(4) 0.1488(6) 0.042(2) Uani 0.556(4) 1 d . . P B 3
C81 C 0.5271(14) 0.4789(7) 0.0920(5) 0.088(4) Uani 0.556(4) 1 d . . P B 3
H81 H 0.5218 0.4481 0.0620 0.106 Uiso 0.556(4) 1 calc R U P B 3
C82 C 0.4769(13) 0.5407(6) 0.0821(5) 0.085(3) Uani 0.556(4) 1 d . . P B 3
H82 H 0.4430 0.5530 0.0435 0.102 Uiso 0.556(4) 1 calc R U P B 3
C83 C 0.4772(8) 0.5806(4) 0.1257(4) 0.074(3) Uani 0.556(4) 1 d . . P B 3
H83 H 0.4364 0.6199 0.1177 0.089 Uiso 0.556(4) 1 calc R U P B 3
C84 C 0.5334(7) 0.5689(3) 0.1826(3) 0.0548(18) Uani 0.556(4) 1 d . . P B 3
H84 H 0.5352 0.6001 0.2122 0.066 Uiso 0.556(4) 1 calc R U P B 3
C85 C 0.5857(6) 0.5115(3) 0.1949(3) 0.0443(15) Uani 0.556(4) 1 d . . P B 3
H85 H 0.6227 0.5012 0.2337 0.053 Uiso 0.556(4) 1 calc R U P B 3
N80 N 0.6522(7) 0.4065(3) 0.1660(3) 0.0563(17) Uani 0.556(4) 1 d . . P B 3
O80 O 0.7165(8) 0.4105(4) 0.2072(4) 0.062(2) Uani 0.556(4) 1 d . . P B 3
O81 O 0.6360(6) 0.3660(2) 0.1267(3) 0.0786(19) Uani 0.556(4) 1 d . . P B 3
C80A C 0.5636(17) 0.4656(8) 0.1205(9) 0.058(4) Uani 0.444(4) 1 d . U P B 4
C81A C 0.6302(9) 0.4367(5) 0.0808(4) 0.059(2) Uani 0.444(4) 1 d . . P B 4
H81A H 0.6007 0.4401 0.0401 0.071 Uiso 0.444(4) 1 calc R U P B 4
C82A C 0.7394(9) 0.4026(4) 0.0983(5) 0.058(3) Uani 0.444(4) 1 d . . P B 4
H82A H 0.7873 0.3844 0.0693 0.070 Uiso 0.444(4) 1 calc R U P B 4
C83A C 0.7817(9) 0.3941(4) 0.1560(5) 0.052(2) Uani 0.444(4) 1 d . . P B 4
H83A H 0.8679 0.3773 0.1595 0.062 Uiso 0.444(4) 1 calc R U P B 4
C84A C 0.738(3) 0.4021(12) 0.2154(14) 0.157(14) Uani 0.444(4) 1 d . . P B 4
H84A H 0.7652 0.3860 0.2536 0.188 Uiso 0.444(4) 1 calc R U P B 4
C85A C 0.6083(10) 0.4573(4) 0.1833(6) 0.046(2) Uani 0.444(4) 1 d . . P B 4
H85A H 0.5671 0.4824 0.2102 0.055 Uiso 0.444(4) 1 calc R U P B 4
N80A N 0.4493(10) 0.5035(6) 0.1057(5) 0.081(3) Uani 0.444(4) 1 d . . P B 4
O80A O 0.4050(11) 0.5014(9) 0.0573(5) 0.155(7) Uani 0.444(4) 1 d . . P B 4
O81A O 0.4039(8) 0.5331(3) 0.1430(4) 0.096(3) Uani 0.444(4) 1 d . . P B 4
C70 C 0.4979(7) -0.01485(17) 0.0001(3) 0.043(2) Uani 0.513(5) 1 d G . P C 5
C71 C 0.6052(5) 0.0252(2) 0.0059(3) 0.047(2) Uani 0.513(5) 1 d G . P C 5
H71 H 0.6901 0.0099 0.0005 0.057 Uiso 0.513(5) 1 calc R U P C 5
C72 C 0.5883(5) 0.0875(2) 0.0197(3) 0.047(3) Uani 0.513(5) 1 d G . P C 5
H72 H 0.6616 0.1149 0.0237 0.057 Uiso 0.513(5) 1 calc R U P C 5
C73 C 0.4641(6) 0.10989(18) 0.0277(3) 0.044(2) Uani 0.513(5) 1 d G . P C 5
H73 H 0.4525 0.1525 0.0372 0.053 Uiso 0.513(5) 1 calc R U P C 5
C74 C 0.3568(5) 0.0699(3) 0.0219(3) 0.054(3) Uani 0.513(5) 1 d G . P C 5
H74 H 0.2720 0.0851 0.0274 0.065 Uiso 0.513(5) 1 calc R U P C 5
C75 C 0.3737(6) 0.0075(3) 0.0081(3) 0.056(3) Uani 0.513(5) 1 d G . P C 5
H75 H 0.3004 -0.0199 0.0041 0.067 Uiso 0.513(5) 1 calc R U P C 5
N70 N 0.4823(11) 0.0807(4) 0.0137(3) 0.062(3) Uani 0.487(5) 1 d . . P C 6
O70 O 0.5731(13) 0.1134(4) 0.0183(5) 0.114(5) Uani 0.487(5) 1 d . . P C 6
O71 O 0.3650(12) 0.0955(5) 0.0169(5) 0.100(4) Uani 0.487(5) 1 d . . P C 6
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 123.0(2) . .
N1 C1 C9 116.2(2) . .
C2 C1 C9 120.9(2) . .
C3 C2 C1 119.0(2) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.6(2) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C8 C4 C3 117.8(2) . .
C8 C4 C5 117.6(2) . .
C3 C4 C5 124.6(2) . .
C6 C5 C4 119.6(2) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C7 118.9(2) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
N2 C7 C6 123.2(2) . .
N2 C7 C20 115.7(2) . .
C6 C7 C20 121.1(2) . .
N2 C8 N1 115.5(2) . .
N2 C8 C4 122.2(2) . .
N1 C8 C4 122.3(2) . .
F1 C9 C1 106.79(19) . .
F1 C9 C15 107.08(19) . .
C1 C9 C15 113.4(2) . .
F1 C9 C10 106.9(2) . .
C1 C9 C10 112.4(2) . .
C15 C9 C10 109.8(2) . .
N3 C10 C11 122.7(2) . .
N3 C10 C9 115.9(2) . .
C11 C10 C9 121.3(2) . .
C12 C11 C10 118.3(2) . .
C12 C11 H11 120.9 . .
C10 C11 H11 120.9 . .
C11 C12 C13 119.6(3) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 118.4(3) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
N3 C14 C13 122.8(2) . .
N3 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
N4 C15 C16 122.5(2) . .
N4 C15 C9 116.3(2) . .
C16 C15 C9 121.2(2) . .
C15 C16 C17 118.4(2) . .
C15 C16 H16 120.8 . .
C17 C16 H16 120.8 . .
C18 C17 C16 119.5(3) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C17 118.5(3) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
N4 C19 C18 122.8(2) . .
N4 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
F2 C20 C26 106.9(2) . .
F2 C20 C21 107.0(2) . .
C26 C20 C21 114.1(2) . .
F2 C20 C7 107.0(2) . .
C26 C20 C7 110.4(2) . .
C21 C20 C7 111.1(2) . .
N5 C21 C22 122.5(2) . .
N5 C21 C20 116.4(2) . .
C22 C21 C20 121.0(2) . .
C21 C22 C23 118.5(3) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
C24 C23 C22 119.3(3) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C25 C24 C23 118.5(3) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
N5 C25 C24 123.1(3) . .
N5 C25 H25 118.5 . .
C24 C25 H25 118.5 . .
N6 C26 C27 122.5(3) . .
N6 C26 C20 116.3(2) . .
C27 C26 C20 121.2(2) . .
C28 C27 C26 118.3(3) . .
C28 C27 H27 120.8 . .
C26 C27 H27 120.8 . .
C29 C28 C27 119.7(3) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 118.6(3) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
N6 C30 C29 122.5(3) . .
N6 C30 H30 118.8 . .
C29 C30 H30 118.8 . .
N7 C31 C32 179.4(4) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C1 N1 C8 118.5(2) . .
C1 N1 Cu1 117.05(17) . .
C8 N1 Cu1 124.46(16) . .
C7 N2 C8 118.5(2) . .
C7 N2 Cu2 116.61(16) . .
C8 N2 Cu2 124.85(16) . .
C10 N3 C14 118.2(2) . .
C10 N3 Cu1 115.62(17) . .
C14 N3 Cu1 126.06(17) . .
C19 N4 C15 118.3(2) . .
C19 N4 Cu1 126.28(17) . .
C15 N4 Cu1 115.42(17) . .
C25 N5 C21 118.1(2) . .
C25 N5 Cu2 126.85(19) . .
C21 N5 Cu2 114.95(17) . .
C30 N6 C26 118.4(2) . .
C30 N6 Cu2 126.63(18) . .
C26 N6 Cu2 114.88(17) . .
C31 N7 Cu1 147.4(2) . .
C31 N7 Cu2 135.1(2) . .
Cu1 N7 Cu2 77.46(7) . .
F7 P1 F4 90.63(14) . .
F7 P1 F8 91.31(12) . .
F4 P1 F8 90.45(11) . .
F7 P1 F3 89.60(11) . .
F4 P1 F3 90.40(11) . .
F8 P1 F3 178.75(12) . .
F7 P1 F6 91.02(12) . .
F4 P1 F6 178.12(13) . .
F8 P1 F6 90.41(11) . .
F3 P1 F6 88.71(10) . .
F7 P1 F5 179.26(12) . .
F4 P1 F5 89.83(12) . .
F8 P1 F5 89.25(11) . .
F3 P1 F5 89.83(10) . .
F6 P1 F5 88.50(11) . .
F12 P2 F11 90.80(12) . .
F12 P2 F14 179.49(12) . .
F11 P2 F14 89.40(11) . .
F12 P2 F13 90.48(12) . .
F11 P2 F13 90.26(10) . .
F14 P2 F13 89.05(10) . .
F12 P2 F9 90.23(12) . .
F11 P2 F9 178.92(12) . .
F14 P2 F9 89.56(10) . .
F13 P2 F9 89.39(10) . .
F12 P2 F10 90.93(11) . .
F11 P2 F10 90.58(11) . .
F14 P2 F10 89.53(10) . .
F13 P2 F10 178.35(11) . .
F9 P2 F10 89.74(11) . .
N7 Cu1 N1 139.66(8) . .
N7 Cu1 N4 115.09(8) . .
N1 Cu1 N4 91.29(8) . .
N7 Cu1 N3 118.73(8) . .
N1 Cu1 N3 90.47(8) . .
N4 Cu1 N3 88.22(8) . .
N7 Cu1 Cu2 51.87(6) . .
N1 Cu1 Cu2 87.80(6) . .
N4 Cu1 Cu2 133.87(6) . .
N3 Cu1 Cu2 137.89(6) . .
N7 Cu2 N2 138.00(8) . .
N7 Cu2 N6 118.93(8) . .
N2 Cu2 N6 89.82(8) . .
N7 Cu2 N5 116.11(8) . .
N2 Cu2 N5 90.62(9) . .
N6 Cu2 N5 91.96(9) . .
N7 Cu2 Cu1 50.67(6) . .
N2 Cu2 Cu1 87.35(6) . .
N6 Cu2 Cu1 134.64(6) . .
N5 Cu2 Cu1 133.32(7) . .
C91 C90 C95 132.6(18) . .
C91 C90 N90 118.6(16) . .
C95 C90 N90 108.7(18) . .
C90 C91 C92 116.6(10) . .
C90 C91 H91 121.7 . .
C92 C91 H91 121.7 . .
C91 C92 C93 119.7(6) . .
C91 C92 H92 120.1 . .
C93 C92 H92 120.1 . .
C94 C93 C92 120.8(7) . .
C94 C93 H93 119.6 . .
C92 C93 H93 119.6 . .
C93 C94 C95 119.3(12) . .
C93 C94 H94 120.3 . .
C95 C94 H94 120.3 . .
C90 C95 C94 111(2) . .
C90 C95 H95 124.7 . .
C94 C95 H95 124.7 . .
O91 N90 O90 123.1(5) . .
O91 N90 C90 120.6(9) . .
O90 N90 C90 116.2(10) . .
C91A C90A C95A 138.4(15) . .
C91A C90A N90A 111.6(10) . .
C95A C90A N90A 109.3(12) . .
C90A C91A C92A 113.7(10) . .
C90A C91A H91A 123.2 . .
C92A C91A H91A 123.2 . .
C93A C92A C91A 116.4(9) . .
C93A C92A H92A 121.8 . .
C91A C92A H92A 121.8 . .
C92A C93A C94A 124.3(9) . .
C92A C93A H93A 117.8 . .
C94A C93A H93A 117.8 . .
C93A C94A C95A 126.3(10) . .
C93A C94A H94A 116.8 . .
C95A C94A H94A 116.8 . .
C90A C95A C94A 100.5(10) . .
C90A C95A H95A 129.7 . .
C94A C95A H95A 129.7 . .
O91A N90A O90A 123.8(10) . .
O91A N90A C90A 116.9(8) . .
O90A N90A C90A 119.0(10) . .
C81 C80 C85 123.5(9) . .
C81 C80 N80 122.1(11) . .
C85 C80 N80 114.4(10) . .
C80 C81 C82 114.8(11) . .
C80 C81 H81 122.6 . .
C82 C81 H81 122.6 . .
C83 C82 C81 120.9(11) . .
C83 C82 H82 119.5 . .
C81 C82 H82 119.5 . .
C82 C83 C84 124.0(9) . .
C82 C83 H83 118.0 . .
C84 C83 H83 118.0 . .
C85 C84 C83 118.2(7) . .
C85 C84 H84 120.9 . .
C83 C84 H84 120.9 . .
C84 C85 C80 118.5(8) . .
C84 C85 H85 120.8 . .
C80 C85 H85 120.8 . .
O80 N80 O81 134.1(8) . .
O80 N80 C80 112.1(9) . .
O81 N80 C80 113.0(8) . .
C81A C80A N80A 124.3(17) . .
C81A C80A C85A 118.3(16) . .
N80A C80A C85A 117.4(13) . .
C80A C81A C82A 120.7(12) . .
C80A C81A H81A 119.6 . .
C82A C81A H81A 119.6 . .
C83A C82A C81A 121.8(8) . .
C83A C82A H82A 119.1 . .
C81A C82A H82A 119.1 . .
C82A C83A C84A 141.2(13) . .
C82A C83A H83A 109.4 . .
C84A C83A H83A 109.4 . .
C83A C84A C85A 89.1(13) . .
C83A C84A H84A 135.5 . .
C85A C84A H84A 135.5 . .
C80A C85A C84A 126.4(15) . .
C80A C85A H85A 116.8 . .
C84A C85A H85A 116.8 . .
O80A N80A O81A 124.3(12) . .
O80A N80A C80A 115.5(15) . .
O81A N80A C80A 120.1(12) . .
C70 C70 C71 105.7(16) 3_655 3_655
C70 C70 C75 79.4(14) 3_655 3_655
C71 C70 C75 163.9(12) 3_655 3_655
C70 C70 C71 48.1(11) 3_655 .
C71 C70 C71 153.7(7) 3_655 .
C75 C70 C71 34.3(5) 3_655 .
C70 C70 C75 73.7(11) 3_655 .
C71 C70 C75 35.5(6) 3_655 .
C75 C70 C75 153.1(5) 3_655 .
C71 C70 C75 120.0 . .
C70 C70 C72 151.8(18) 3_655 3_655
C71 C70 C72 49.4(3) 3_655 3_655
C75 C70 C72 121.0(6) 3_655 3_655
C71 C70 C72 155.3(8) . 3_655
C75 C70 C72 84.4(7) . 3_655
C70 C70 C74 122.2(16) 3_655 3_655
C71 C70 C74 126.3(5) 3_655 3_655
C75 C70 C74 43.8(3) 3_655 3_655
C71 C70 C74 77.7(6) . 3_655
C75 C70 C74 161.9(6) . 3_655
C72 C70 C74 77.7(3) 3_655 3_655
C70 C71 C72 120.0 . .
C70 C71 H71 120.0 . .
C72 C71 H71 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 C70 84.4(4) . 3_655
C71 C72 C70 35.9(4) . 3_655
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C70 C72 H72 155.3 3_655 .
C74 C73 C72 120.0 . .
C74 C73 H73 120.0 . .
C72 C73 H73 120.0 . .
C75 C74 C73 120.0 . .
C75 C74 C70 42.5(3) . 3_655
C73 C74 C70 77.7(3) . 3_655
C75 C74 H74 120.0 . .
C73 C74 H74 120.0 . .
C70 C74 H74 161.9 3_655 .
C74 C75 C70 120.0 . .
C74 C75 H75 120.0 . .
C70 C75 H75 120.0 . .
O70 N70 O71 127.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.319(3) .
C1 C2 1.417(3) .
C1 C9 1.528(4) .
C2 C3 1.360(4) .
C2 H2 0.9500 .
C3 C4 1.414(4) .
C3 H3 0.9500 .
C4 C8 1.407(3) .
C4 C5 1.415(4) .
C5 C6 1.362(4) .
C5 H5 0.9500 .
C6 C7 1.409(4) .
C6 H6 0.9500 .
C7 N2 1.321(3) .
C7 C20 1.540(4) .
C8 N2 1.359(3) .
C8 N1 1.363(3) .
C9 F1 1.391(3) .
C9 C15 1.534(4) .
C9 C10 1.535(4) .
C10 N3 1.343(3) .
C10 C11 1.385(4) .
C11 C12 1.385(4) .
C11 H11 0.9500 .
C12 C13 1.387(4) .
C12 H12 0.9500 .
C13 C14 1.379(4) .
C13 H13 0.9500 .
C14 N3 1.345(3) .
C14 H14 0.9500 .
C15 N4 1.343(3) .
C15 C16 1.381(4) .
C16 C17 1.386(4) .
C16 H16 0.9500 .
C17 C18 1.379(4) .
C17 H17 0.9500 .
C18 C19 1.378(4) .
C18 H18 0.9500 .
C19 N4 1.340(3) .
C19 H19 0.9500 .
C20 F2 1.393(3) .
C20 C26 1.537(4) .
C20 C21 1.539(4) .
C21 N5 1.340(3) .
C21 C22 1.382(4) .
C22 C23 1.388(4) .
C22 H22 0.9500 .
C23 C24 1.380(4) .
C23 H23 0.9500 .
C24 C25 1.376(4) .
C24 H24 0.9500 .
C25 N5 1.340(4) .
C25 H25 0.9500 .
C26 N6 1.346(3) .
C26 C27 1.385(4) .
C27 C28 1.384(4) .
C27 H27 0.9500 .
C28 C29 1.378(5) .
C28 H28 0.9500 .
C29 C30 1.386(4) .
C29 H29 0.9500 .
C30 N6 1.339(4) .
C30 H30 0.9500 .
C31 N7 1.138(3) .
C31 C32 1.445(4) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
N1 Cu1 2.031(2) .
N2 Cu2 2.036(2) .
N3 Cu1 2.073(2) .
N4 Cu1 2.066(2) .
N5 Cu2 2.058(2) .
N6 Cu2 2.057(2) .
N7 Cu1 1.959(2) .
N7 Cu2 1.992(2) .
F3 P1 1.6020(17) .
F4 P1 1.5784(19) .
F5 P1 1.6044(19) .
F6 P1 1.6024(18) .
F7 P1 1.576(2) .
F8 P1 1.5887(18) .
F9 P2 1.603(2) .
F10 P2 1.6035(19) .
F11 P2 1.593(2) .
F12 P2 1.5786(19) .
F13 P2 1.5985(18) .
F14 P2 1.5974(17) .
Cu1 Cu2 2.4726(4) .
C90 C91 1.31(2) .
C90 C95 1.32(3) .
C90 N90 1.542(15) .
C91 C92 1.367(10) .
C91 H91 0.9500 .
C92 C93 1.412(11) .
C92 H92 0.9500 .
C93 C94 1.351(11) .
C93 H93 0.9500 .
C94 C95 1.53(3) .
C94 H94 0.9500 .
C95 H95 0.9500 .
N90 O91 1.215(7) .
N90 O90 1.234(7) .
C90A C91A 1.347(19) .
C90A C95A 1.412(13) .
C90A N90A 1.61(2) .
C91A C92A 1.430(15) .
C91A H91A 0.9500 .
C92A C93A 1.349(14) .
C92A H92A 0.9500 .
C93A C94A 1.352(14) .
C93A H93A 0.9500 .
C94A C95A 1.491(12) .
C94A H94A 0.9500 .
C95A H95A 0.9500 .
N90A O91A 1.209(12) .
N90A O90A 1.227(10) .
C80 C81 1.385(14) .
C80 C85 1.414(13) .
C80 N80 1.517(11) .
C81 C82 1.431(18) .
C81 H81 0.9500 .
C82 C83 1.313(15) .
C82 H82 0.9500 .
C83 C84 1.388(11) .
C83 H83 0.9500 .
C84 C85 1.361(9) .
C84 H84 0.9500 .
C85 H85 0.9500 .
N80 O80 1.092(10) .
N80 O81 1.247(8) .
C80A C81A 1.343(18) .
C80A N80A 1.44(2) .
C80A C85A 1.469(18) .
C81A C82A 1.361(13) .
C81A H81A 0.9500 .
C82A C83A 1.353(14) .
C82A H82A 0.9500 .
C83A C84A 1.48(3) .
C83A H83A 0.9500 .
C84A C85A 1.87(3) .
C84A H84A 0.9500 .
C85A H85A 0.9500 .
N80A O80A 1.149(16) .
N80A O81A 1.196(14) .
C70 C70 0.639(7) 3_655
C70 C71 1.074(14) 3_655
C70 C75 1.357(14) 3_655
C70 C71 1.3900 .
C70 C75 1.3900 .
C70 N70 1.467(9) 3_655
C70 C72 1.826(9) 3_655
C70 C74 2.005(12) 3_655
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 C70 1.826(8) 3_655
C72 H72 0.9500 .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 C75 1.3900 .
C74 C70 2.005(11) 3_655
C74 H74 0.9500 .
C75 H75 0.9500 .
N70 O70 1.161(13) .
N70 O71 1.253(13) .
N70 C70 1.467(9) 3_655
