#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:00:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179435 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/32/4333201.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4333201
loop_
_publ_author_name
'Company, Anna'
'Güell, Mireia'
'Popa, Dana'
'Benet-Buchholz, Jordi'
'Parella, Teodor'
'Fontrodona, Xavier'
'Llobet, Antoni'
'Solà, Miquel'
'Ribas, Xavi'
'Luis, Josep M.'
'Costas, Miquel'
_publ_section_title
;
 Redox-Controlled Molecular Flipper Based on a Chiral Cu Complex
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9643
_journal_page_last               9645
_journal_paper_doi               10.1021/ic0618549
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H32 Cu N4, F6 P '
_chemical_formula_sum            'C44 H64 Cu2 F12 N8 P2'
_chemical_formula_weight         1122.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.921(3)
_cell_length_b                   34.176(6)
_cell_length_c                   8.4534(15)
_cell_measurement_temperature    100(2)
_cell_volume                     4888.5(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            76923
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         11939
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                9636
_reflns_number_total             11939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618549sup1.cif
_cod_data_source_block           acl3p83op21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4888.4(15)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               4333201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31856(2) 0.875391(10) 0.12608(4) 0.02622(9) Uani 1 1 d . . .
N1 N 0.33608(15) 0.82798(7) -0.0011(3) 0.0259(5) Uani 1 1 d . . .
C1 C 0.41352(17) 0.81938(8) -0.0225(3) 0.0240(6) Uani 1 1 d . . .
N2 N 0.44665(14) 0.87773(7) 0.1415(2) 0.0234(5) Uani 1 1 d . . .
C2 C 0.43873(19) 0.79202(8) -0.1335(3) 0.0294(6) Uani 1 1 d . . .
H2A H 0.4923 0.7870 -0.1480 0.035 Uiso 1 1 calc R . .
N3 N 0.32708(14) 0.87389(7) 0.3818(2) 0.0267(5) Uani 1 1 d . . .
C3 C 0.3821(2) 0.77232(8) -0.2221(3) 0.0305(7) Uani 1 1 d . . .
H3A H 0.3974 0.7543 -0.2986 0.037 Uiso 1 1 calc R . .
N4 N 0.25315(14) 0.92210(7) 0.1590(3) 0.0246(5) Uani 1 1 d . . .
C4 C 0.3030(2) 0.77969(8) -0.1959(4) 0.0334(7) Uani 1 1 d . . .
H4A H 0.2646 0.7661 -0.2522 0.040 Uiso 1 1 calc R . .
C5 C 0.28089(19) 0.80785(8) -0.0841(4) 0.0291(6) Uani 1 1 d . . .
C6 C 0.1960(2) 0.81644(10) -0.0483(4) 0.0400(8) Uani 1 1 d . . .
H6A H 0.1888 0.8442 -0.0385 0.060 Uiso 1 1 calc R . .
H6B H 0.1814 0.8039 0.0490 0.060 Uiso 1 1 calc R . .
H6C H 0.1634 0.8067 -0.1326 0.060 Uiso 1 1 calc R . .
C7 C 0.47187(18) 0.83841(8) 0.0896(3) 0.0262(6) Uani 1 1 d . . .
H7A H 0.4784 0.8218 0.1819 0.031 Uiso 1 1 calc R . .
H7B H 0.5228 0.8405 0.0376 0.031 Uiso 1 1 calc R . .
C8 C 0.47588(19) 0.90806(8) 0.0327(3) 0.0308(7) Uani 1 1 d . . .
H8A H 0.5326 0.9078 0.0320 0.046 Uiso 1 1 calc R . .
H8B H 0.4576 0.9332 0.0671 0.046 Uiso 1 1 calc R . .
H8C H 0.4565 0.9029 -0.0721 0.046 Uiso 1 1 calc R . .
C9 C 0.46832(17) 0.88664(8) 0.3089(3) 0.0251(6) Uani 1 1 d . . .
H9A H 0.4605 0.9148 0.3234 0.030 Uiso 1 1 calc R . .
C10 C 0.55441(17) 0.87816(9) 0.3507(3) 0.0282(6) Uani 1 1 d . . .
H10A H 0.5888 0.8928 0.2804 0.034 Uiso 1 1 calc R . .
H10B H 0.5651 0.8505 0.3358 0.034 Uiso 1 1 calc R . .
C11 C 0.57203(19) 0.88946(10) 0.5219(3) 0.0342(7) Uani 1 1 d . . .
H11A H 0.6268 0.8837 0.5464 0.041 Uiso 1 1 calc R . .
H11B H 0.5637 0.9173 0.5361 0.041 Uiso 1 1 calc R . .
C12 C 0.51812(19) 0.86673(10) 0.6331(3) 0.0385(8) Uani 1 1 d . . .
H12A H 0.5276 0.8389 0.6210 0.046 Uiso 1 1 calc R . .
H12B H 0.5298 0.8738 0.7418 0.046 Uiso 1 1 calc R . .
C13 C 0.43247(17) 0.87566(10) 0.5970(3) 0.0310(6) Uani 1 1 d . . .
H13A H 0.4224 0.9032 0.6164 0.037 Uiso 1 1 calc R . .
H13B H 0.3989 0.8606 0.6675 0.037 Uiso 1 1 calc R . .
C14 C 0.41117(17) 0.86590(8) 0.4248(3) 0.0256(6) Uani 1 1 d . . .
H14A H 0.4195 0.8377 0.4116 0.031 Uiso 1 1 calc R . .
C15 C 0.2738(2) 0.84329(9) 0.4415(4) 0.0338(7) Uani 1 1 d . . .
H15A H 0.2734 0.8439 0.5550 0.051 Uiso 1 1 calc R . .
H15B H 0.2920 0.8182 0.4060 0.051 Uiso 1 1 calc R . .
H15C H 0.2214 0.8478 0.4023 0.051 Uiso 1 1 calc R . .
C16 C 0.29985(18) 0.91314(8) 0.4306(3) 0.0289(7) Uani 1 1 d . . .
H16A H 0.3454 0.9302 0.4420 0.035 Uiso 1 1 calc R . .
H16B H 0.2744 0.9112 0.5331 0.035 Uiso 1 1 calc R . .
C17 C 0.24254(17) 0.93142(8) 0.3141(3) 0.0258(6) Uani 1 1 d . . .
C18 C 0.18749(19) 0.95878(8) 0.3623(3) 0.0298(6) Uani 1 1 d . . .
H18A H 0.1806 0.9642 0.4692 0.036 Uiso 1 1 calc R . .
C19 C 0.14260(18) 0.97802(8) 0.2486(4) 0.0306(7) Uani 1 1 d . . .
H19A H 0.1047 0.9963 0.2787 0.037 Uiso 1 1 calc R . .
C20 C 0.15477(18) 0.96981(8) 0.0912(4) 0.0300(6) Uani 1 1 d . . .
H20A H 0.1263 0.9830 0.0137 0.036 Uiso 1 1 calc R . .
C21 C 0.21010(18) 0.94154(8) 0.0489(3) 0.0266(6) Uani 1 1 d . . .
C22 C 0.2274(2) 0.93201(10) -0.1216(4) 0.0371(7) Uani 1 1 d . . .
H22A H 0.2370 0.9044 -0.1321 0.056 Uiso 1 1 calc R . .
H22B H 0.2733 0.9462 -0.1555 0.056 Uiso 1 1 calc R . .
H22C H 0.1830 0.9393 -0.1859 0.056 Uiso 1 1 calc R . .
Cu1A Cu 0.82185(2) 0.874620(10) 0.15501(4) 0.02655(9) Uani 1 1 d . . .
N1A N 0.75964(14) 0.92256(7) 0.1867(3) 0.0250(5) Uani 1 1 d . . .
C1A C 0.74885(17) 0.93214(8) 0.3412(3) 0.0253(6) Uani 1 1 d . . .
N2A N 0.83012(13) 0.87320(7) 0.4112(2) 0.0246(5) Uani 1 1 d . . .
C2A C 0.69458(18) 0.95969(8) 0.3893(3) 0.0303(6) Uani 1 1 d . . .
H2AA H 0.6880 0.9654 0.4961 0.036 Uiso 1 1 calc R . .
N3A N 0.95020(13) 0.87487(7) 0.1723(2) 0.0232(4) Uani 1 1 d . . .
C3A C 0.64971(19) 0.97894(8) 0.2751(4) 0.0326(7) Uani 1 1 d . . .
H3AA H 0.6117 0.9972 0.3047 0.039 Uiso 1 1 calc R . .
N4A N 0.83679(15) 0.82727(7) 0.0262(3) 0.0264(5) Uani 1 1 d . . .
C4A C 0.66228(19) 0.97060(9) 0.1187(4) 0.0324(7) Uani 1 1 d . . .
H4AA H 0.6339 0.9838 0.0411 0.039 Uiso 1 1 calc R . .
C5A C 0.71746(19) 0.94234(9) 0.0757(4) 0.0305(7) Uani 1 1 d . . .
C6A C 0.7350(2) 0.93303(11) -0.0948(4) 0.0411(8) Uani 1 1 d . . .
H6AA H 0.7527 0.9064 -0.1033 0.062 Uiso 1 1 calc R . .
H6AB H 0.7755 0.9503 -0.1330 0.062 Uiso 1 1 calc R . .
H6AC H 0.6880 0.9365 -0.1568 0.062 Uiso 1 1 calc R . .
C7A C 0.80544(17) 0.91321(8) 0.4581(3) 0.0262(6) Uani 1 1 d . . .
H7AA H 0.8521 0.9295 0.4681 0.031 Uiso 1 1 calc R . .
H7AB H 0.7802 0.9120 0.5610 0.031 Uiso 1 1 calc R . .
C8A C 0.77359(19) 0.84396(9) 0.4708(4) 0.0330(7) Uani 1 1 d . . .
H8AA H 0.7721 0.8450 0.5843 0.050 Uiso 1 1 calc R . .
H8AB H 0.7898 0.8183 0.4377 0.050 Uiso 1 1 calc R . .
H8AC H 0.7219 0.8495 0.4294 0.050 Uiso 1 1 calc R . .
C9A C 0.91272(17) 0.86387(8) 0.4546(3) 0.0252(6) Uani 1 1 d . . .
H9AA H 0.9190 0.8356 0.4407 0.030 Uiso 1 1 calc R . .
C10A C 0.93442(17) 0.87282(9) 0.6271(3) 0.0286(6) Uani 1 1 d . . .
H10C H 0.9274 0.9006 0.6470 0.034 Uiso 1 1 calc R . .
H10D H 0.8991 0.8586 0.6968 0.034 Uiso 1 1 calc R . .
C11A C 1.01929(18) 0.86146(9) 0.6637(4) 0.0355(7) Uani 1 1 d . . .
H11C H 1.0256 0.8334 0.6508 0.043 Uiso 1 1 calc R . .
H11D H 1.0313 0.8680 0.7727 0.043 Uiso 1 1 calc R . .
C12A C 1.07683(18) 0.88281(9) 0.5540(3) 0.0318(7) Uani 1 1 d . . .
H12C H 1.0729 0.9108 0.5708 0.038 Uiso 1 1 calc R . .
H12D H 1.1306 0.8748 0.5775 0.038 Uiso 1 1 calc R . .
C13A C 1.05722(16) 0.87317(9) 0.3822(3) 0.0272(6) Uani 1 1 d . . .
H13C H 1.0656 0.8454 0.3641 0.033 Uiso 1 1 calc R . .
H13D H 1.0927 0.8875 0.3131 0.033 Uiso 1 1 calc R . .
C14A C 0.97191(16) 0.88360(7) 0.3404(3) 0.0224(6) Uani 1 1 d . . .
H14B H 0.9664 0.9119 0.3549 0.027 Uiso 1 1 calc R . .
C15A C 0.98062(19) 0.90473(8) 0.0629(3) 0.0293(6) Uani 1 1 d . . .
H15D H 1.0372 0.9032 0.0592 0.044 Uiso 1 1 calc R . .
H15E H 0.9650 0.9302 0.0990 0.044 Uiso 1 1 calc R . .
H15F H 0.9595 0.9002 -0.0409 0.044 Uiso 1 1 calc R . .
C16A C 0.97276(17) 0.83522(8) 0.1202(3) 0.0263(6) Uani 1 1 d . . .
H16C H 0.9778 0.8185 0.2123 0.032 Uiso 1 1 calc R . .
H16D H 1.0240 0.8365 0.0690 0.032 Uiso 1 1 calc R . .
C17A C 0.91377(18) 0.81719(8) 0.0069(3) 0.0256(6) Uani 1 1 d . . .
C18A C 0.93704(19) 0.78930(8) -0.1026(3) 0.0284(6) Uani 1 1 d . . .
H18B H 0.9902 0.7832 -0.1153 0.034 Uiso 1 1 calc R . .
C19A C 0.88009(19) 0.77056(8) -0.1930(4) 0.0321(7) Uani 1 1 d . . .
H19B H 0.8948 0.7521 -0.2684 0.039 Uiso 1 1 calc R . .
C20A C 0.8016(2) 0.77954(9) -0.1701(4) 0.0356(7) Uani 1 1 d . . .
H20B H 0.7627 0.7667 -0.2279 0.043 Uiso 1 1 calc R . .
C21A C 0.78096(19) 0.80808(9) -0.0592(4) 0.0305(7) Uani 1 1 d . . .
C22A C 0.6964(2) 0.81825(11) -0.0274(4) 0.0443(9) Uani 1 1 d . . .
H22D H 0.6910 0.8462 -0.0198 0.066 Uiso 1 1 calc R . .
H22E H 0.6800 0.8064 0.0703 0.066 Uiso 1 1 calc R . .
H22F H 0.6640 0.8087 -0.1121 0.066 Uiso 1 1 calc R . .
P2 P 1.0000 1.0000 0.67796(13) 0.0279(2) Uani 1 2 d S . .
F7 F 0.98015(14) 0.96918(6) 0.5413(2) 0.0543(6) Uani 1 1 d . . .
F5 F 0.98181(17) 0.96889(7) 0.8097(3) 0.0727(8) Uani 1 1 d . . .
F6 F 1.08905(13) 0.98639(9) 0.6766(3) 0.0790(9) Uani 1 1 d . . .
P1 P 0.5000 1.0000 0.74453(14) 0.0360(3) Uani 1 2 d S . .
F4 F 0.5000 1.0000 0.5585(4) 0.0979(16) Uani 1 2 d S . .
F1 F 0.5000 1.0000 0.9356(3) 0.0427(6) Uani 1 2 d S . .
F2 F 0.55525(14) 0.96231(6) 0.7479(2) 0.0567(6) Uani 1 1 d . . .
F3 F 0.42337(14) 0.97277(7) 0.7496(3) 0.0716(8) Uani 1 1 d . . .
P3 P 0.60445(11) 0.75176(3) 0.49934(12) 0.0724(5) Uani 1 1 d . . .
F13 F 0.5205(2) 0.78224(12) 0.4566(5) 0.0480(11) Uani 0.541(4) 1 d P A 1
F13' F 0.6238(3) 0.72424(15) 0.6664(6) 0.0606(16) Uani 0.459(4) 1 d P A 2
F8 F 0.6560(3) 0.72048(14) 0.5223(6) 0.0668(16) Uani 0.541(4) 1 d P A 1
F8' F 0.7170(2) 0.75074(10) 0.5130(4) 0.0318(10) Uani 0.459(4) 1 d P A 2
F9 F 0.5852(3) 0.73707(17) 0.3142(5) 0.0687(17) Uani 0.541(4) 1 d P A 1
F9' F 0.6262(4) 0.77808(17) 0.3550(6) 0.0552(15) Uani 0.459(4) 1 d P A 2
F10 F 0.6549(3) 0.78270(14) 0.4438(9) 0.0753(18) Uani 0.541(4) 1 d P A 1
F10' F 0.6254(3) 0.78908(13) 0.6168(7) 0.0423(13) Uani 0.459(4) 1 d P A 2
F11 F 0.5224(3) 0.72227(13) 0.5399(6) 0.0648(15) Uani 0.541(4) 1 d P A 1
F11' F 0.5254(4) 0.74993(18) 0.5132(6) 0.0644(17) Uani 0.459(4) 1 d PU A 2
F12 F 0.5933(3) 0.7676(2) 0.6676(6) 0.085(2) Uani 0.541(4) 1 d P A 1
F12' F 0.6263(3) 0.71266(13) 0.4041(6) 0.0420(13) Uani 0.459(4) 1 d P 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'
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'
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
N4 Cu1 N1 146.38(10) . .
N4 Cu1 N3 85.14(9) . .
N1 Cu1 N3 121.03(9) . .
N4 Cu1 N2 121.61(9) . .
N1 Cu1 N2 84.99(9) . .
N3 Cu1 N2 82.81(8) . .
C1 N1 C5 119.1(2) . .
C1 N1 Cu1 113.43(19) . .
C5 N1 Cu1 126.7(2) . .
N1 C1 C2 122.2(3) . .
N1 C1 C7 116.9(2) . .
C2 C1 C7 120.7(3) . .
C8 N2 C7 111.0(2) . .
C8 N2 C9 111.5(2) . .
C7 N2 C9 113.3(2) . .
C8 N2 Cu1 108.90(18) . .
C7 N2 Cu1 103.70(17) . .
C9 N2 Cu1 108.01(16) . .
C3 C2 C1 118.5(3) . .
C15 N3 C16 111.1(2) . .
C15 N3 C14 111.7(2) . .
C16 N3 C14 113.3(2) . .
C15 N3 Cu1 108.56(19) . .
C16 N3 Cu1 103.66(16) . .
C14 N3 Cu1 108.09(15) . .
C4 C3 C2 119.6(3) . .
C21 N4 C17 118.4(2) . .
C21 N4 Cu1 127.2(2) . .
C17 N4 Cu1 113.67(19) . .
C3 C4 C5 119.5(3) . .
N1 C5 C4 121.0(3) . .
N1 C5 C6 117.2(3) . .
C4 C5 C6 121.8(3) . .
N2 C7 C1 112.8(2) . .
N2 C9 C10 114.5(2) . .
N2 C9 C14 110.7(2) . .
C10 C9 C14 111.2(2) . .
C9 C10 C11 111.0(2) . .
C12 C11 C10 109.8(3) . .
C13 C12 C11 110.3(2) . .
C12 C13 C14 111.9(2) . .
N3 C14 C13 114.5(2) . .
N3 C14 C9 110.9(2) . .
C13 C14 C9 110.7(3) . .
N3 C16 C17 113.1(2) . .
N4 C17 C18 122.1(3) . .
N4 C17 C16 116.4(2) . .
C18 C17 C16 121.2(3) . .
C17 C18 C19 119.0(3) . .
C20 C19 C18 119.4(3) . .
C19 C20 C21 119.4(3) . .
N4 C21 C20 121.7(3) . .
N4 C21 C22 116.5(3) . .
C20 C21 C22 121.7(3) . .
N1A Cu1A N4A 146.10(10) . .
N1A Cu1A N2A 85.24(9) . .
N4A Cu1A N2A 121.72(9) . .
N1A Cu1A N3A 121.46(10) . .
N4A Cu1A N3A 84.97(9) . .
N2A Cu1A N3A 82.45(8) . .
C1A N1A C5A 118.2(2) . .
C1A N1A Cu1A 113.82(18) . .
C5A N1A Cu1A 127.0(2) . .
N1A C1A C2A 122.6(3) . .
N1A C1A C7A 116.0(2) . .
C2A C1A C7A 121.3(3) . .
C8A N2A C9A 112.5(2) . .
C8A N2A C7A 110.6(2) . .
C9A N2A C7A 113.5(2) . .
C8A N2A Cu1A 108.35(18) . .
C9A N2A Cu1A 108.24(16) . .
C7A N2A Cu1A 103.16(16) . .
C1A C2A C3A 118.8(3) . .
C15A N3A C16A 111.0(2) . .
C15A N3A C14A 111.9(2) . .
C16A N3A C14A 113.8(2) . .
C15A N3A Cu1A 108.04(18) . .
C16A N3A Cu1A 103.56(17) . .
C14A N3A Cu1A 108.02(15) . .
C4A C3A C2A 119.1(3) . .
C17A N4A C21A 118.8(2) . .
C17A N4A Cu1A 113.49(19) . .
C21A N4A Cu1A 127.0(2) . .
C3A C4A C5A 120.1(3) . .
N1A C5A C4A 121.2(3) . .
N1A C5A C6A 116.9(3) . .
C4A C5A C6A 121.9(3) . .
N2A C7A C1A 113.3(2) . .
N2A C9A C10A 114.7(2) . .
N2A C9A C14A 111.3(2) . .
C10A C9A C14A 110.6(2) . .
C11A C10A C9A 111.6(2) . .
C10A C11A C12A 110.9(2) . .
C13A C12A C11A 109.6(3) . .
C12A C13A C14A 112.0(2) . .
N3A C14A C13A 113.8(2) . .
N3A C14A C9A 110.3(2) . .
C13A C14A C9A 111.5(2) . .
N3A C16A C17A 113.1(2) . .
N4A C17A C18A 121.8(3) . .
N4A C17A C16A 117.0(2) . .
C18A C17A C16A 121.0(3) . .
C17A C18A C19A 119.2(3) . .
C20A C19A C18A 119.3(3) . .
C19A C20A C21A 119.5(3) . .
N4A C21A C20A 121.3(3) . .
N4A C21A C22A 117.2(3) . .
C20A C21A C22A 121.5(3) . .
F5 P2 F5 89.6(2) 2_775 .
F5 P2 F6 89.60(16) 2_775 2_775
F5 P2 F6 91.01(14) . 2_775
F5 P2 F6 91.01(14) 2_775 .
F5 P2 F6 89.60(16) . .
F6 P2 F6 179.1(2) 2_775 .
F5 P2 F7 178.47(14) 2_775 .
F5 P2 F7 91.46(12) . .
F6 P2 F7 89.32(15) 2_775 .
F6 P2 F7 90.07(13) . .
F5 P2 F7 91.46(12) 2_775 2_775
F5 P2 F7 178.47(14) . 2_775
F6 P2 F7 90.07(13) 2_775 2_775
F6 P2 F7 89.32(15) . 2_775
F7 P2 F7 87.47(16) . 2_775
F4 P1 F2 91.03(9) . 2_675
F4 P1 F2 91.03(9) . .
F2 P1 F2 177.93(17) 2_675 .
F4 P1 F3 91.52(11) . .
F2 P1 F3 89.66(13) 2_675 .
F2 P1 F3 90.28(13) . .
F4 P1 F3 91.52(11) . 2_675
F2 P1 F3 90.28(13) 2_675 2_675
F2 P1 F3 89.66(13) . 2_675
F3 P1 F3 177.0(2) . 2_675
F4 P1 F1 180.000(3) . .
F2 P1 F1 88.97(9) 2_675 .
F2 P1 F1 88.97(9) . .
F3 P1 F1 88.48(11) . .
F3 P1 F1 88.48(11) 2_675 .
F11' P3 F8 125.1(4) . .
F11' P3 F10 130.8(4) . .
F8 P3 F10 103.8(4) . .
F11' P3 F12 79.2(3) . .
F8 P3 F12 102.7(3) . .
F10 P3 F12 96.6(4) . .
F11' P3 F9' 109.3(3) . .
F8 P3 F9' 113.8(3) . .
F10 P3 F9' 35.0(3) . .
F12 P3 F9' 123.4(4) . .
F11' P3 F12' 103.5(3) . .
F8 P3 F12' 44.4(3) . .
F10 P3 F12' 108.2(3) . .
F12 P3 F12' 142.1(4) . .
F9' P3 F12' 91.9(3) . .
F11' P3 F10' 101.4(3) . .
F8 P3 F10' 111.9(3) . .
F10 P3 F10' 60.1(3) . .
F12 P3 F10' 36.6(3) . .
F9' P3 F10' 88.5(3) . .
F12' P3 F10' 153.4(3) . .
F11' P3 F9 82.8(3) . .
F8 P3 F9 91.2(3) . .
F10 P3 F9 91.8(3) . .
F12 P3 F9 161.5(3) . .
F9' P3 F9 59.2(3) . .
F12' P3 F9 47.6(2) . .
F10' P3 F9 146.4(3) . .
F11' P3 F13' 95.2(3) . .
F8 P3 F13' 49.5(3) . .
F10 P3 F13' 123.7(4) . .
F12 P3 F13' 57.2(3) . .
F9' P3 F13' 155.3(3) . .
F12' P3 F13' 85.0(3) . .
F10' P3 F13' 83.6(3) . .
F9 P3 F13' 129.6(3) . .
F11' P3 F11 33.5(3) . .
F8 P3 F11 91.6(3) . .
F10 P3 F11 163.5(3) . .
F12 P3 F11 85.7(3) . .
F9' P3 F11 132.3(3) . .
F12' P3 F11 78.5(2) . .
F10' P3 F11 119.8(3) . .
F9 P3 F11 81.7(2) . .
F13' P3 F11 71.1(2) . .
F11' P3 F13 42.1(3) . .
F8 P3 F13 165.2(3) . .
F10 P3 F13 88.7(3) . .
F12 P3 F13 83.3(2) . .
F9' P3 F13 72.3(3) . .
F12' P3 F13 124.3(3) . .
F10' P3 F13 81.0(2) . .
F9 P3 F13 80.4(3) . .
F13' P3 F13 129.0(2) . .
F11 P3 F13 75.3(2) . .
F11' P3 F8' 170.7(3) . .
F8 P3 F8' 49.7(3) . .
F10 P3 F8' 56.0(3) . .
F12 P3 F8' 94.2(2) . .
F9' P3 F8' 79.8(2) . .
F12' P3 F8' 77.6(2) . .
F10' P3 F8' 76.3(2) . .
F9 P3 F8' 104.17(19) . .
F13' P3 F8' 75.6(2) . .
F11 P3 F8' 140.3(2) . .
F13 P3 F8' 144.20(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.962(2) .
Cu1 N1 1.967(2) .
Cu1 N3 2.167(2) .
Cu1 N2 2.173(2) .
N1 C1 1.355(4) .
N1 C5 1.356(4) .
C1 C2 1.391(4) .
C1 C7 1.516(4) .
N2 C8 1.471(3) .
N2 C7 1.476(3) .
N2 C9 1.493(3) .
C2 C3 1.391(4) .
N3 C15 1.469(4) .
N3 C16 1.477(3) .
N3 C14 1.494(4) .
C3 C4 1.380(5) .
N4 C21 1.356(4) .
N4 C17 1.361(4) .
C4 C5 1.400(4) .
C5 C6 1.497(4) .
C9 C10 1.527(4) .
C9 C14 1.549(4) .
C10 C11 1.528(4) .
C11 C12 1.523(4) .
C12 C13 1.512(4) .
C13 C14 1.536(4) .
C16 C17 1.517(4) .
C17 C18 1.381(4) .
C18 C19 1.390(4) .
C19 C20 1.376(4) .
C20 C21 1.392(4) .
C21 C22 1.507(4) .
Cu1A N1A 1.966(2) .
Cu1A N4A 1.967(2) .
Cu1A N2A 2.171(2) .
Cu1A N3A 2.177(2) .
N1A C1A 1.358(4) .
N1A C5A 1.359(4) .
C1A C2A 1.377(4) .
C1A C7A 1.520(4) .
N2A C8A 1.472(4) .
N2A C9A 1.480(4) .
N2A C7A 1.484(3) .
C2A C3A 1.393(4) .
N3A C15A 1.470(3) .
N3A C16A 1.475(3) .
N3A C14A 1.498(3) .
C3A C4A 1.369(4) .
N4A C17A 1.357(4) .
N4A C21A 1.358(4) .
C4A C5A 1.391(4) .
C5A C6A 1.506(4) .
C9A C10A 1.534(4) .
C9A C14A 1.546(4) .
C10A C11A 1.520(4) .
C11A C12A 1.530(4) .
C12A C13A 1.526(4) .
C13A C14A 1.528(4) .
C16A C17A 1.514(4) .
C17A C18A 1.386(4) .
C18A C19A 1.387(4) .
C19A C20A 1.376(5) .
C20A C21A 1.397(4) .
C21A C22A 1.497(5) .
P2 F5 1.570(2) 2_775
P2 F5 1.570(2) .
P2 F6 1.577(2) 2_775
P2 F6 1.577(2) .
P2 F7 1.599(2) .
P2 F7 1.599(2) 2_775
P1 F4 1.572(3) .
P1 F2 1.592(2) 2_675
P1 F2 1.592(2) .
P1 F3 1.596(2) .
P1 F3 1.596(2) 2_675
P1 F1 1.615(3) .
P3 F11' 1.344(6) .
P3 F8 1.393(4) .
P3 F10 1.437(5) .
P3 F12 1.534(4) .
P3 F9' 1.560(6) .
P3 F12' 1.603(4) .
P3 F10' 1.655(5) .
P3 F9 1.676(4) .
P3 F13' 1.728(5) .
P3 F11 1.750(5) .
P3 F13 1.798(4) .
P3 F8' 1.908(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
N4 Cu1 N1 C1 143.8(2)
N3 Cu1 N1 C1 -79.7(2)
N2 Cu1 N1 C1 -1.19(19)
N4 Cu1 N1 C5 -25.9(3)
N3 Cu1 N1 C5 110.6(2)
N2 Cu1 N1 C5 -170.9(2)
C5 N1 C1 C2 3.6(4)
Cu1 N1 C1 C2 -166.9(2)
C5 N1 C1 C7 -171.3(2)
Cu1 N1 C1 C7 18.1(3)
N4 Cu1 N2 C8 -54.80(19)
N1 Cu1 N2 C8 103.27(17)
N3 Cu1 N2 C8 -134.55(17)
N4 Cu1 N2 C7 -173.06(15)
N1 Cu1 N2 C7 -14.99(16)
N3 Cu1 N2 C7 107.19(16)
N4 Cu1 N2 C9 66.43(19)
N1 Cu1 N2 C9 -135.51(17)
N3 Cu1 N2 C9 -13.32(17)
N1 C1 C2 C3 -1.5(4)
C7 C1 C2 C3 173.2(3)
N4 Cu1 N3 C15 102.93(19)
N1 Cu1 N3 C15 -54.6(2)
N2 Cu1 N3 C15 -134.32(18)
N4 Cu1 N3 C16 -15.21(18)
N1 Cu1 N3 C16 -172.75(17)
N2 Cu1 N3 C16 107.54(19)
N4 Cu1 N3 C14 -135.69(18)
N1 Cu1 N3 C14 66.8(2)
N2 Cu1 N3 C14 -12.94(17)
C1 C2 C3 C4 -1.3(4)
N1 Cu1 N4 C21 -26.9(4)
N3 Cu1 N4 C21 -170.6(3)
N2 Cu1 N4 C21 110.9(2)
N1 Cu1 N4 C17 142.9(2)
N3 Cu1 N4 C17 -0.8(2)
N2 Cu1 N4 C17 -79.3(2)
C2 C3 C4 C5 2.1(4)
C1 N1 C5 C4 -2.8(4)
Cu1 N1 C5 C4 166.3(2)
C1 N1 C5 C6 175.9(3)
Cu1 N1 C5 C6 -14.9(4)
C3 C4 C5 N1 0.0(4)
C3 C4 C5 C6 -178.7(3)
C8 N2 C7 C1 -89.4(3)
C9 N2 C7 C1 144.2(2)
Cu1 N2 C7 C1 27.4(2)
N1 C1 C7 N2 -32.6(3)
C2 C1 C7 N2 152.4(2)
C8 N2 C9 C10 -76.7(3)
C7 N2 C9 C10 49.4(3)
Cu1 N2 C9 C10 163.67(19)
C8 N2 C9 C14 156.5(2)
C7 N2 C9 C14 -77.4(3)
Cu1 N2 C9 C14 36.9(2)
N2 C9 C10 C11 178.0(2)
C14 C9 C10 C11 -55.6(3)
C9 C10 C11 C12 59.0(3)
C10 C11 C12 C13 -59.7(3)
C11 C12 C13 C14 57.9(4)
C15 N3 C14 C13 -77.7(3)
C16 N3 C14 C13 48.7(3)
Cu1 N3 C14 C13 162.9(2)
C15 N3 C14 C9 156.1(2)
C16 N3 C14 C9 -77.5(3)
Cu1 N3 C14 C9 36.7(2)
C12 C13 C14 N3 179.7(2)
C12 C13 C14 C9 -54.0(3)
N2 C9 C14 N3 -50.7(3)
C10 C9 C14 N3 -179.2(2)
N2 C9 C14 C13 -178.9(2)
C10 C9 C14 C13 52.5(3)
C15 N3 C16 C17 -88.9(3)
C14 N3 C16 C17 144.4(2)
Cu1 N3 C16 C17 27.5(3)
C21 N4 C17 C18 2.5(4)
Cu1 N4 C17 C18 -168.2(2)
C21 N4 C17 C16 -171.6(3)
Cu1 N4 C17 C16 17.6(3)
N3 C16 C17 N4 -32.2(4)
N3 C16 C17 C18 153.5(3)
N4 C17 C18 C19 -1.4(5)
C16 C17 C18 C19 172.5(3)
C17 C18 C19 C20 -0.9(5)
C18 C19 C20 C21 1.9(5)
C17 N4 C21 C20 -1.5(4)
Cu1 N4 C21 C20 167.9(2)
C17 N4 C21 C22 176.3(3)
Cu1 N4 C21 C22 -14.3(4)
C19 C20 C21 N4 -0.8(5)
C19 C20 C21 C22 -178.4(3)
N4A Cu1A N1A C1A 144.0(2)
N2A Cu1A N1A C1A -1.3(2)
N3A Cu1A N1A C1A -79.5(2)
N4A Cu1A N1A C5A -24.6(4)
N2A Cu1A N1A C5A -169.9(3)
N3A Cu1A N1A C5A 111.9(3)
C5A N1A C1A C2A 3.0(4)
Cu1A N1A C1A C2A -166.7(2)
C5A N1A C1A C7A -171.8(3)
Cu1A N1A C1A C7A 18.5(3)
N1A Cu1A N2A C8A 102.03(18)
N4A Cu1A N2A C8A -56.0(2)
N3A Cu1A N2A C8A -135.33(18)
N1A Cu1A N2A C9A -135.71(18)
N4A Cu1A N2A C9A 66.2(2)
N3A Cu1A N2A C9A -13.07(17)
N1A Cu1A N2A C7A -15.20(17)
N4A Cu1A N2A C7A -173.28(16)
N3A Cu1A N2A C7A 107.43(17)
N1A C1A C2A C3A -0.9(5)
C7A C1A C2A C3A 173.6(3)
N1A Cu1A N3A C15A -54.87(19)
N4A Cu1A N3A C15A 102.48(17)
N2A Cu1A N3A C15A -134.56(17)
N1A Cu1A N3A C16A -172.69(15)
N4A Cu1A N3A C16A -15.34(16)
N2A Cu1A N3A C16A 107.62(16)
N1A Cu1A N3A C14A 66.34(19)
N4A Cu1A N3A C14A -136.30(17)
N2A Cu1A N3A C14A -13.34(17)
C1A C2A C3A C4A -1.6(5)
N1A Cu1A N4A C17A 143.48(19)
N2A Cu1A N4A C17A -78.4(2)
N3A Cu1A N4A C17A -0.45(18)
N1A Cu1A N4A C21A -26.8(3)
N2A Cu1A N4A C21A 111.4(2)
N3A Cu1A N4A C21A -170.7(2)
C2A C3A C4A C5A 2.0(5)
C1A N1A C5A C4A -2.5(4)
Cu1A N1A C5A C4A 165.6(2)
C1A N1A C5A C6A 175.8(3)
Cu1A N1A C5A C6A -16.1(4)
C3A C4A C5A N1A 0.1(5)
C3A C4A C5A C6A -178.2(3)
C8A N2A C7A C1A -87.5(3)
C9A N2A C7A C1A 145.0(2)
Cu1A N2A C7A C1A 28.1(3)
N1A C1A C7A N2A -33.3(4)
C2A C1A C7A N2A 151.8(3)
C8A N2A C9A C10A -76.6(3)
C7A N2A C9A C10A 49.9(3)
Cu1A N2A C9A C10A 163.7(2)
C8A N2A C9A C14A 156.9(2)
C7A N2A C9A C14A -76.6(3)
Cu1A N2A C9A C14A 37.2(2)
N2A C9A C10A C11A 178.4(2)
C14A C9A C10A C11A -54.7(3)
C9A C10A C11A C12A 58.0(3)
C10A C11A C12A C13A -58.2(3)
C11A C12A C13A C14A 57.0(3)
C15A N3A C14A C13A -78.1(3)
C16A N3A C14A C13A 48.7(3)
Cu1A N3A C14A C13A 163.07(18)
C15A N3A C14A C9A 155.7(2)
C16A N3A C14A C9A -77.5(3)
Cu1A N3A C14A C9A 36.9(2)
C12A C13A C14A N3A 179.6(2)
C12A C13A C14A C9A -54.9(3)
N2A C9A C14A N3A -51.0(3)
C10A C9A C14A N3A -179.8(2)
N2A C9A C14A C13A -178.5(2)
C10A C9A C14A C13A 52.7(3)
C15A N3A C16A C17A -88.3(3)
C14A N3A C16A C17A 144.4(2)
Cu1A N3A C16A C17A 27.4(2)
C21A N4A C17A C18A 3.2(4)
Cu1A N4A C17A C18A -168.0(2)
C21A N4A C17A C16A -171.7(2)
Cu1A N4A C17A C16A 17.1(3)
N3A C16A C17A N4A -32.0(3)
N3A C16A C17A C18A 153.1(2)
N4A C17A C18A C19A -1.3(4)
C16A C17A C18A C19A 173.4(3)
C17A C18A C19A C20A -1.2(4)
C18A C19A C20A C21A 1.7(5)
C17A N4A C21A C20A -2.6(4)
Cu1A N4A C21A C20A 167.2(2)
C17A N4A C21A C22A 176.2(3)
Cu1A N4A C21A C22A -14.0(4)
C19A C20A C21A N4A 0.2(5)
C19A C20A C21A C22A -178.6(3)
