#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327219.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_4327219
loop_
_publ_author_name
'Lei Zhou'
'Douglas Powell'
'Kenneth M. Nicholas'
_publ_contact_author
; 
   Prof. Kenneth M. Nicholas 
   Department of Chemistry and Biochemistry
   University of Oklahoma 
   620 Parrington Oval, Room 208
   Norman, OK  73019-3051  USA 
;
_publ_contact_author_email       knicholas@ou.edu
_publ_contact_author_fax         1(405)3256111
_publ_contact_author_phone       1(405)3253696
_publ_section_title
;
 Copper(I) Complexes of Tripodal Tris(imidazolyl) Ligands: Potential
 Mimics of the Cu(A) Site of Hydroxylase Enzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2316
_journal_page_last               2321
_journal_paper_doi               10.1021/ic061985+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C100 H84 Cu2 N12 O2, 2(P F6), 4(C3 H8 N O)'
_chemical_formula_sum            'C112 H116 Cu2 F12 N16 O6 P2'
_chemical_formula_weight         2199.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 100.840(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.282(3)
_cell_length_b                   15.256(2)
_cell_length_c                   29.836(4)
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.49
_cell_volume                     10855(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω 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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            42242
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       prism
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         10674
_refine_ls_number_restraints     822
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+2.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                8646
_reflns_number_total             10674
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0619852Bsi20061016_034351.cif
_cod_data_source_block           kn5167
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4327219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.311267(10) 0.742088(15) 0.499409(8) 0.02820(10) Uani 1 1 d . . .
O1 O 0.30246(6) 0.83664(10) 0.64533(5) 0.0374(3) Uani 1 1 d . . .
N1 N 0.31221(7) 0.85935(10) 0.52933(5) 0.0293(4) Uani 1 1 d . . .
N2 N 0.31053(7) 0.67919(10) 0.55904(5) 0.0290(4) Uani 1 1 d . . .
N3 N 0.29477(8) 0.96277(11) 0.57677(6) 0.0358(4) Uani 1 1 d . . .
N4 N 0.29681(7) 0.65676(11) 0.62922(5) 0.0319(4) Uani 1 1 d . . .
N5 N 0.32312(7) 0.70870(10) 0.43907(5) 0.0275(3) Uani 1 1 d . . .
N6 N 0.31640(7) 0.66686(13) 0.36733(6) 0.0379(4) Uani 1 1 d . A .
C1 C 0.29260(8) 0.87519(13) 0.56706(7) 0.0307(4) Uani 1 1 d . . .
C2 C 0.31834(9) 1.00415(14) 0.54353(7) 0.0362(5) Uani 1 1 d . . .
C3 C 0.32868(9) 0.93931(13) 0.51441(7) 0.0318(4) Uani 1 1 d . . .
C4 C 0.27169(11) 1.00865(16) 0.61248(8) 0.0482(6) Uani 1 1 d . . .
H4A H 0.2376 0.9788 0.6173 0.072 Uiso 1 1 d R . .
H4B H 0.2627 1.0693 0.6029 0.072 Uiso 1 1 d R . .
H4C H 0.2994 1.0085 0.6410 0.072 Uiso 1 1 d R . .
C5 C 0.32844(10) 1.09921(14) 0.54256(8) 0.0431(5) Uani 1 1 d . . .
C6 C 0.35638(13) 1.14314(18) 0.58110(10) 0.0606(7) Uani 1 1 d . . .
H6 H 0.3686 1.1122 0.6088 0.073 Uiso 1 1 calc R . .
C7 C 0.36635(16) 1.2326(2) 0.57871(13) 0.0753(10) Uani 1 1 d . . .
H7 H 0.3859 1.2627 0.6048 0.090 Uiso 1 1 calc R . .
C8 C 0.34825(14) 1.27752(18) 0.53915(14) 0.0726(10) Uani 1 1 d . . .
H8 H 0.3545 1.3389 0.5381 0.087 Uiso 1 1 calc R . .
C9 C 0.32094(14) 1.23479(18) 0.50066(12) 0.0660(9) Uani 1 1 d . . .
H9 H 0.3089 1.2664 0.4731 0.079 Uiso 1 1 calc R . .
C10 C 0.31109(10) 1.14463(16) 0.50235(9) 0.0500(6) Uani 1 1 d . . .
H10 H 0.2925 1.1147 0.4759 0.060 Uiso 1 1 calc R . .
C11 C 0.35545(9) 0.94893(13) 0.47414(7) 0.0325(4) Uani 1 1 d . . .
C12 C 0.40814(10) 0.98822(14) 0.47864(8) 0.0403(5) Uani 1 1 d . . .
H12 H 0.4272 1.0071 0.5078 0.048 Uiso 1 1 calc R . .
C13 C 0.43254(11) 0.99964(16) 0.44092(9) 0.0503(6) Uani 1 1 d . . .
H13 H 0.4685 1.0260 0.4442 0.060 Uiso 1 1 calc R . .
C14 C 0.40503(11) 0.97301(16) 0.39838(8) 0.0503(6) Uani 1 1 d . . .
H14 H 0.4218 0.9821 0.3724 0.060 Uiso 1 1 calc R . .
C15 C 0.35336(10) 0.93334(16) 0.39355(8) 0.0444(5) Uani 1 1 d . . .
H15 H 0.3347 0.9141 0.3643 0.053 Uiso 1 1 calc R . .
C16 C 0.32837(9) 0.92143(14) 0.43158(7) 0.0368(5) Uani 1 1 d . . .
H16 H 0.2926 0.8943 0.4282 0.044 Uiso 1 1 calc R . .
C17 C 0.27571(8) 0.81011(13) 0.60090(6) 0.0312(4) Uani 1 1 d . . .
C18 C 0.36301(9) 0.83530(17) 0.65241(8) 0.0470(6) Uani 1 1 d . . .
H18A H 0.3760 0.7748 0.6504 0.070 Uiso 1 1 d R . .
H18B H 0.3785 0.8592 0.6826 0.070 Uiso 1 1 d R . .
H18C H 0.3756 0.8710 0.6290 0.070 Uiso 1 1 d R . .
C19 C 0.29284(8) 0.71499(14) 0.59435(6) 0.0296(4) Uani 1 1 d . . .
C20 C 0.31895(8) 0.58025(14) 0.61557(7) 0.0338(4) Uani 1 1 d . . .
C21 C 0.32749(8) 0.59467(13) 0.57205(7) 0.0309(4) Uani 1 1 d . . .
C22 C 0.27608(10) 0.66618(16) 0.67243(7) 0.0415(5) Uani 1 1 d . . .
H22A H 0.3043 0.6965 0.6949 0.062 Uiso 1 1 d R . .
H22B H 0.2689 0.6080 0.6841 0.062 Uiso 1 1 d R . .
H22C H 0.2412 0.7002 0.6670 0.062 Uiso 1 1 d R . .
C23 C 0.32853(10) 0.50148(15) 0.64494(8) 0.0421(5) Uani 1 1 d . . .
C24 C 0.35853(12) 0.5059(2) 0.68957(9) 0.0576(7) Uani 1 1 d . . .
H24 H 0.3742 0.5603 0.7012 0.069 Uiso 1 1 calc R . .
C25 C 0.36576(14) 0.4328(3) 0.71696(11) 0.0766(11) Uani 1 1 d . . .
H25 H 0.3859 0.4374 0.7474 0.092 Uiso 1 1 calc R . .
C26 C 0.34459(16) 0.3548(3) 0.70116(13) 0.0841(12) Uani 1 1 d . . .
H26 H 0.3500 0.3046 0.7203 0.101 Uiso 1 1 calc R . .
C27 C 0.31488(15) 0.3478(2) 0.65693(13) 0.0758(10) Uani 1 1 d . . .
H27 H 0.3000 0.2928 0.6457 0.091 Uiso 1 1 calc R . .
C28 C 0.30674(12) 0.42200(17) 0.62865(10) 0.0551(7) Uani 1 1 d . . .
H28 H 0.2862 0.4173 0.5983 0.066 Uiso 1 1 calc R . .
C29 C 0.35619(8) 0.53855(13) 0.54322(7) 0.0319(4) Uani 1 1 d . . .
C30 C 0.40972(10) 0.50606(16) 0.56074(9) 0.0464(6) Uani 1 1 d . . .
H30 H 0.4260 0.5151 0.5919 0.056 Uiso 1 1 calc R . .
C31 C 0.43914(10) 0.46043(16) 0.53248(11) 0.0548(7) Uani 1 1 d . . .
H31 H 0.4756 0.4387 0.5444 0.066 Uiso 1 1 calc R . .
C32 C 0.41580(12) 0.44663(15) 0.48734(10) 0.0526(7) Uani 1 1 d . . .
H32 H 0.4363 0.4162 0.4680 0.063 Uiso 1 1 calc R . .
C33 C 0.36309(12) 0.47687(15) 0.47042(8) 0.0480(6) Uani 1 1 d . . .
H33 H 0.3469 0.4668 0.4393 0.058 Uiso 1 1 calc R . .
C34 C 0.33284(10) 0.52208(14) 0.49800(7) 0.0381(5) Uani 1 1 d . . .
H34 H 0.2960 0.5418 0.4858 0.046 Uiso 1 1 calc R . .
C35 C 0.28779(8) 0.68583(13) 0.40135(6) 0.0308(4) Uani 1 1 d . . .
C36 C 0.37268(9) 0.67947(15) 0.38479(7) 0.0372(5) Uani 1 1 d . . .
C37 C 0.37660(8) 0.70547(13) 0.42915(6) 0.0288(4) Uani 1 1 d . A .
C38 C 0.29682(10) 0.63307(18) 0.32041(7) 0.0486(6) Uani 1 1 d . . .
H38A H 0.2570 0.6177 0.3164 0.073 Uiso 1 1 d R A .
H38B H 0.3186 0.5809 0.3156 0.073 Uiso 1 1 d R . .
H38C H 0.3020 0.6783 0.2982 0.073 Uiso 1 1 d R . .
C39 C 0.41869(18) 0.6807(3) 0.35764(16) 0.0419(12) Uani 0.565(4) 1 d PDU A 1
C40 C 0.46194(16) 0.6215(3) 0.36821(13) 0.0565(12) Uani 0.565(4) 1 d PDU A 1
H40 H 0.4613 0.5797 0.3917 0.068 Uiso 0.565(4) 1 calc PR A 1
C41 C 0.50624(17) 0.6221(3) 0.34524(13) 0.0700(13) Uani 0.565(4) 1 d PDU A 1
H41 H 0.5358 0.5809 0.3529 0.084 Uiso 0.565(4) 1 calc PR A 1
C42 C 0.50746(19) 0.6824(4) 0.31121(13) 0.0690(14) Uani 0.565(4) 1 d PDU A 1
H42 H 0.5378 0.6828 0.2952 0.083 Uiso 0.565(4) 1 calc PR A 1
C43 C 0.4643(2) 0.7423(4) 0.30038(16) 0.0647(13) Uani 0.565(4) 1 d PDU A 1
H43 H 0.4651 0.7843 0.2770 0.078 Uiso 0.565(4) 1 calc PR A 1
C44 C 0.4201(2) 0.7412(4) 0.32344(18) 0.0540(13) Uani 0.565(4) 1 d PDU A 1
H44 H 0.3905 0.7823 0.3157 0.065 Uiso 0.565(4) 1 calc PR A 1
C39' C 0.4149(2) 0.6495(4) 0.3572(2) 0.0474(16) Uani 0.435(4) 1 d PDU A 2
C40' C 0.4389(2) 0.5671(4) 0.36027(15) 0.0609(16) Uani 0.435(4) 1 d PDU A 2
H40' H 0.4265 0.5232 0.3787 0.073 Uiso 0.435(4) 1 calc PR A 2
C41' C 0.4812(2) 0.5491(4) 0.33629(16) 0.0759(16) Uani 0.435(4) 1 d PDU A 2
H41' H 0.4979 0.4926 0.3381 0.091 Uiso 0.435(4) 1 calc PR A 2
C42' C 0.4988(2) 0.6133(5) 0.30979(19) 0.0821(17) Uani 0.435(4) 1 d PDU A 2
H42' H 0.5279 0.6006 0.2935 0.099 Uiso 0.435(4) 1 calc PR A 2
C43' C 0.4752(3) 0.6952(5) 0.3065(2) 0.0726(15) Uani 0.435(4) 1 d PDU A 2
H43' H 0.4877 0.7390 0.2881 0.087 Uiso 0.435(4) 1 calc PR A 2
C44' C 0.4329(3) 0.7131(5) 0.3303(2) 0.0596(15) Uani 0.435(4) 1 d PDU A 2
H44' H 0.4161 0.7695 0.3282 0.072 Uiso 0.435(4) 1 calc PR A 2
C45 C 0.42710(9) 0.73108(12) 0.46223(7) 0.0315(4) Uani 1 1 d . . .
C46 C 0.47101(10) 0.77626(15) 0.44849(9) 0.0435(5) Uani 1 1 d . A .
H46 H 0.4685 0.7908 0.4172 0.052 Uiso 1 1 calc R . .
C47 C 0.51798(10) 0.80014(16) 0.47974(10) 0.0519(6) Uani 1 1 d . . .
H47 H 0.5477 0.8302 0.4697 0.062 Uiso 1 1 calc R A .
C48 C 0.52217(10) 0.78108(18) 0.52476(10) 0.0536(6) Uani 1 1 d . A .
H48 H 0.5545 0.7983 0.5461 0.064 Uiso 1 1 calc R . .
C49 C 0.47922(11) 0.73661(18) 0.53940(9) 0.0522(6) Uani 1 1 d . . .
H49 H 0.4817 0.7235 0.5708 0.063 Uiso 1 1 calc R A .
C50 C 0.43239(9) 0.71125(16) 0.50777(7) 0.0386(5) Uani 1 1 d . A .
H50 H 0.4034 0.6795 0.5179 0.046 Uiso 1 1 calc R . .
P1 P 0.34025(8) 0.09288(13) 0.74172(5) 0.0639(5) Uani 0.599(3) 1 d PDU B 1
F1 F 0.28346(14) 0.0410(2) 0.74219(13) 0.0966(12) Uani 0.599(3) 1 d PDU B 1
F2 F 0.36146(15) 0.0160(2) 0.71325(10) 0.0937(12) Uani 0.599(3) 1 d PDU B 1
F3 F 0.36889(18) 0.0469(3) 0.78789(11) 0.0917(15) Uani 0.599(3) 1 d PDU B 1
F4 F 0.39602(11) 0.1463(2) 0.74068(11) 0.0915(11) Uani 0.599(3) 1 d PDU B 1
F5 F 0.31911(19) 0.1701(2) 0.77037(14) 0.0679(13) Uani 0.599(3) 1 d PDU B 1
F6 F 0.31090(14) 0.13988(19) 0.69581(8) 0.0850(11) Uani 0.599(3) 1 d PDU B 1
P1' P 0.32538(9) 0.05771(14) 0.74691(7) 0.0435(6) Uani 0.401(3) 1 d PDU B 2
F1' F 0.2993(2) 0.0076(2) 0.78464(13) 0.0891(16) Uani 0.401(3) 1 d PDU B 2
F2' F 0.34189(17) -0.0333(2) 0.72700(13) 0.0626(12) Uani 0.401(3) 1 d PDU B 2
F3' F 0.38417(18) 0.0612(4) 0.78078(17) 0.086(2) Uani 0.401(3) 1 d PDU B 2
F4' F 0.35175(18) 0.1077(3) 0.70912(14) 0.0755(13) Uani 0.401(3) 1 d PDU B 2
F5' F 0.3087(2) 0.1492(3) 0.7662(2) 0.0513(14) Uani 0.401(3) 1 d PDU B 2
F6' F 0.26657(13) 0.0535(3) 0.71320(13) 0.0768(15) Uani 0.401(3) 1 d PDU B 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'
O O 0.0106 0.0060 '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
N5 Cu1 N1 131.10(7) . .
N5 Cu1 N2 135.82(7) . .
N1 Cu1 N2 91.89(6) . .
N5 Cu1 Cu1 110.66(5) . 7_566
N1 Cu1 Cu1 81.39(5) . 7_566
N2 Cu1 Cu1 81.64(5) . 7_566
C17 O1 C18 113.97(15) . .
C1 N1 C3 106.53(16) . .
C1 N1 Cu1 124.58(13) . .
C3 N1 Cu1 128.74(13) . .
C19 N2 C21 106.48(16) . .
C19 N2 Cu1 124.06(14) . .
C21 N2 Cu1 129.45(13) . .
C1 N3 C2 107.36(16) . .
C1 N3 C4 127.89(18) . .
C2 N3 C4 124.48(18) . .
C19 N4 C20 107.64(16) . .
C19 N4 C22 128.23(18) . .
C20 N4 C22 123.80(17) . .
C35 N5 C37 106.96(15) . .
C35 N5 Cu1 132.04(13) . .
C37 N5 Cu1 121.00(13) . .
C35 N6 C36 107.23(17) . .
C35 N6 C38 131.13(18) . .
C36 N6 C38 121.53(17) . .
N1 C1 N3 110.66(17) . .
N1 C1 C17 128.90(17) . .
N3 C1 C17 120.04(17) . .
C3 C2 N3 105.92(18) . .
C3 C2 C5 130.36(19) . .
N3 C2 C5 123.72(18) . .
C2 C3 N1 109.51(17) . .
C2 C3 C11 127.23(19) . .
N1 C3 C11 123.20(17) . .
N3 C4 H4A 109.5 . .
N3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C10 C5 C6 119.9(2) . .
C10 C5 C2 119.1(2) . .
C6 C5 C2 121.0(2) . .
C7 C6 C5 119.5(3) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C8 C7 C6 120.4(3) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 120.7(3) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C8 C9 C10 119.6(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C5 C10 C9 119.9(3) . .
C5 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C16 C11 C12 119.22(19) . .
C16 C11 C3 120.76(18) . .
C12 C11 C3 120.00(19) . .
C13 C12 C11 120.2(2) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 120.4(2) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 120.0(2) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0(2) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C11 C16 C15 120.2(2) . .
C11 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
O1 C17 C1 107.41(16) . .
O1 C17 C35 108.00(15) . 7_566
C1 C17 C35 109.77(16) . 7_566
O1 C17 C19 107.54(15) . .
C1 C17 C19 114.75(16) . .
C35 C17 C19 109.13(16) 7_566 .
O1 C18 H18A 109.5 . .
O1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 N4 110.62(18) . .
N2 C19 C17 128.82(17) . .
N4 C19 C17 120.25(16) . .
C21 C20 N4 106.32(17) . .
C21 C20 C23 131.03(19) . .
N4 C20 C23 122.64(18) . .
C20 C21 N2 108.93(17) . .
C20 C21 C29 129.08(19) . .
N2 C21 C29 121.57(17) . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 C24 118.6(2) . .
C28 C23 C20 120.0(2) . .
C24 C23 C20 121.4(2) . .
C25 C24 C23 120.9(3) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C26 C25 C24 120.8(3) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C25 C26 C27 119.9(3) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C26 C27 C28 120.0(3) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C23 C28 C27 119.8(3) . .
C23 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C34 C29 C30 118.8(2) . .
C34 C29 C21 121.39(19) . .
C30 C29 C21 119.68(19) . .
C31 C30 C29 119.9(2) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C32 C31 C30 120.4(2) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C33 C32 C31 119.7(2) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C34 120.9(2) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C29 C34 C33 120.2(2) . .
C29 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
N5 C35 N6 110.37(17) . .
N5 C35 C17 120.75(16) . 7_566
N6 C35 C17 128.70(17) . 7_566
C37 C36 N6 106.81(17) . .
C37 C36 C39 126.6(3) . .
N6 C36 C39 125.7(2) . .
C37 C36 C39' 133.5(3) . .
N6 C36 C39' 118.7(3) . .
C39 C36 C39' 18.6(3) . .
C36 C37 N5 108.62(17) . .
C36 C37 C45 128.49(18) . .
N5 C37 C45 122.82(16) . .
N6 C38 H38A 109.5 . .
N6 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N6 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C44 118.9(3) . .
C40 C39 C36 118.8(3) . .
C44 C39 C36 122.2(3) . .
C39 C40 C41 121.0(3) . .
C39 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C42 C41 C40 119.9(3) . .
C42 C41 H41 120.1 . .
C40 C41 H41 120.1 . .
C41 C42 C43 119.6(3) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C44 C43 C42 120.1(3) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C39 120.4(4) . .
C43 C44 H44 119.8 . .
C39 C44 H44 119.8 . .
C44' C39' C40' 120.2(4) . .
C44' C39' C36 115.3(4) . .
C40' C39' C36 124.3(4) . .
C39' C40' C41' 119.4(4) . .
C39' C40' H40' 120.3 . .
C41' C40' H40' 120.3 . .
C42' C41' C40' 119.8(4) . .
C42' C41' H41' 120.1 . .
C40' C41' H41' 120.1 . .
C43' C42' C41' 121.1(4) . .
C43' C42' H42' 119.4 . .
C41' C42' H42' 119.4 . .
C42' C43' C44' 119.0(4) . .
C42' C43' H43' 120.5 . .
C44' C43' H43' 120.5 . .
C39' C44' C43' 120.5(5) . .
C39' C44' H44' 119.8 . .
C43' C44' H44' 119.8 . .
C50 C45 C46 117.7(2) . .
C50 C45 C37 120.99(18) . .
C46 C45 C37 121.3(2) . .
C47 C46 C45 120.8(2) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C48 C47 C46 120.7(2) . .
C48 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
C47 C48 C49 119.8(2) . .
C47 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C48 C49 C50 119.5(2) . .
C48 C49 H49 120.3 . .
C50 C49 H49 120.3 . .
C45 C50 C49 121.5(2) . .
C45 C50 H50 119.2 . .
C49 C50 H50 119.2 . .
F3 P1 F4 90.4(2) . .
F3 P1 F2 90.3(2) . .
F4 P1 F2 90.28(18) . .
F3 P1 F6 179.1(2) . .
F4 P1 F6 89.86(19) . .
F2 P1 F6 90.59(16) . .
F3 P1 F1 90.7(2) . .
F4 P1 F1 178.7(2) . .
F2 P1 F1 90.34(19) . .
F6 P1 F1 89.04(19) . .
F3 P1 F5 89.6(2) . .
F4 P1 F5 89.63(19) . .
F2 P1 F5 179.9(3) . .
F6 P1 F5 89.51(19) . .
F1 P1 F5 89.76(19) . .
F6' P1' F3' 179.6(3) . .
F6' P1' F1' 89.9(2) . .
F3' P1' F1' 89.8(2) . .
F6' P1' F2' 89.3(2) . .
F3' P1' F2' 90.4(2) . .
F1' P1' F2' 90.41(19) . .
F6' P1' F5' 90.3(2) . .
F3' P1' F5' 90.0(2) . .
F1' P1' F5' 90.2(2) . .
F2' P1' F5' 179.3(3) . .
F6' P1' F4' 90.3(2) . .
F3' P1' F4' 90.1(2) . .
F1' P1' F4' 179.8(3) . .
F2' P1' F4' 89.46(19) . .
F5' P1' F4' 90.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.9438(15) .
Cu1 N1 1.9976(16) .
Cu1 N2 2.0245(16) .
Cu1 Cu1 2.9919(6) 7_566
O1 C17 1.421(2) .
O1 C18 1.446(3) .
N1 C1 1.324(2) .
N1 C3 1.383(3) .
N2 C19 1.328(2) .
N2 C21 1.387(3) .
N3 C1 1.366(3) .
N3 C2 1.387(3) .
N3 C4 1.471(3) .
N4 C19 1.358(3) .
N4 C20 1.378(3) .
N4 C22 1.477(2) .
N5 C35 1.327(3) .
N5 C37 1.386(2) .
N6 C35 1.364(2) .
N6 C36 1.381(3) .
N6 C38 1.484(3) .
C1 C17 1.526(3) .
C2 C3 1.370(3) .
C2 C5 1.472(3) .
C3 C11 1.477(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C10 1.381(4) .
C5 C6 1.392(4) .
C6 C7 1.391(4) .
C6 H6 0.9500 .
C7 C8 1.364(5) .
C7 H7 0.9500 .
C8 C9 1.378(5) .
C8 H8 0.9500 .
C9 C10 1.399(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C16 1.381(3) .
C11 C12 1.396(3) .
C12 C13 1.378(3) .
C12 H12 0.9500 .
C13 C14 1.380(4) .
C13 H13 0.9500 .
C14 C15 1.376(3) .
C14 H14 0.9500 .
C15 C16 1.396(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C35 1.532(3) 7_566
C17 C19 1.532(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C20 C21 1.371(3) .
C20 C23 1.480(3) .
C21 C29 1.478(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.375(4) .
C23 C24 1.394(3) .
C24 C25 1.375(4) .
C24 H24 0.9500 .
C25 C26 1.346(5) .
C25 H25 0.9500 .
C26 C27 1.384(5) .
C26 H26 0.9500 .
C27 C28 1.403(4) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.385(3) .
C29 C30 1.397(3) .
C30 C31 1.390(3) .
C30 H30 0.9500 .
C31 C32 1.376(4) .
C31 H31 0.9500 .
C32 C33 1.365(4) .
C32 H32 0.9500 .
C33 C34 1.386(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C17 1.532(3) 7_566
C36 C37 1.368(3) .
C36 C39 1.498(5) .
C36 C39' 1.502(5) .
C37 C45 1.475(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.376(3) .
C39 C44 1.381(3) .
C40 C41 1.380(3) .
C40 H40 0.9500 .
C41 C42 1.374(3) .
C41 H41 0.9500 .
C42 C43 1.383(6) .
C42 H42 0.9500 .
C43 C44 1.379(3) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C39' C44' 1.380(4) .
C39' C40' 1.381(3) .
C40' C41' 1.385(3) .
C40' H40' 0.9500 .
C41' C42' 1.377(3) .
C41' H41' 0.9500 .
C42' C43' 1.371(8) .
C42' H42' 0.9500 .
C43' C44' 1.382(4) .
C43' H43' 0.9500 .
C44' H44' 0.9500 .
C45 C50 1.374(3) .
C45 C46 1.394(3) .
C46 C47 1.380(4) .
C46 H46 0.9500 .
C47 C48 1.359(4) .
C47 H47 0.9500 .
C48 C49 1.382(4) .
C48 H48 0.9500 .
C49 C50 1.389(3) .
C49 H49 0.9500 .
C50 H50 0.9500 .
P1 F3 1.585(2) .
P1 F4 1.585(3) .
P1 F2 1.590(2) .
P1 F6 1.591(2) .
P1 F1 1.592(3) .
P1 F5 1.596(2) .
P1' F6' 1.586(3) .
P1' F3' 1.587(3) .
P1' F1' 1.588(3) .
P1' F2' 1.590(2) .
P1' F5' 1.591(3) .
P1' F4' 1.592(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N5 Cu1 N1 C1 165.82(15) . .
N2 Cu1 N1 C1 -25.41(17) . .
Cu1 Cu1 N1 C1 55.85(16) 7_566 .
N5 Cu1 N1 C3 -9.1(2) . .
N2 Cu1 N1 C3 159.69(17) . .
Cu1 Cu1 N1 C3 -119.06(17) 7_566 .
N5 Cu1 N2 C19 -169.33(14) . .
N1 Cu1 N2 C19 22.81(16) . .
Cu1 Cu1 N2 C19 -58.20(15) 7_566 .
N5 Cu1 N2 C21 11.1(2) . .
N1 Cu1 N2 C21 -156.72(17) . .
Cu1 Cu1 N2 C21 122.26(16) 7_566 .
N1 Cu1 N5 C35 -102.96(18) . .
N2 Cu1 N5 C35 93.25(19) . .
Cu1 Cu1 N5 C35 -6.26(19) 7_566 .
N1 Cu1 N5 C37 77.14(16) . .
N2 Cu1 N5 C37 -86.65(16) . .
Cu1 Cu1 N5 C37 173.84(13) 7_566 .
C3 N1 C1 N3 1.1(2) . .
Cu1 N1 C1 N3 -174.75(13) . .
C3 N1 C1 C17 -171.5(2) . .
Cu1 N1 C1 C17 12.6(3) . .
C2 N3 C1 N1 -1.3(2) . .
C4 N3 C1 N1 172.8(2) . .
C2 N3 C1 C17 172.05(18) . .
C4 N3 C1 C17 -13.8(3) . .
C1 N3 C2 C3 1.0(2) . .
C4 N3 C2 C3 -173.4(2) . .
C1 N3 C2 C5 -179.2(2) . .
C4 N3 C2 C5 6.4(3) . .
N3 C2 C3 N1 -0.3(2) . .
C5 C2 C3 N1 179.8(2) . .
N3 C2 C3 C11 -177.7(2) . .
C5 C2 C3 C11 2.4(4) . .
C1 N1 C3 C2 -0.5(2) . .
Cu1 N1 C3 C2 175.16(15) . .
C1 N1 C3 C11 177.04(19) . .
Cu1 N1 C3 C11 -7.3(3) . .
C3 C2 C5 C10 48.4(4) . .
N3 C2 C5 C10 -131.4(2) . .
C3 C2 C5 C6 -129.8(3) . .
N3 C2 C5 C6 50.3(3) . .
C10 C5 C6 C7 0.3(4) . .
C2 C5 C6 C7 178.5(3) . .
C5 C6 C7 C8 0.9(5) . .
C6 C7 C8 C9 -1.4(5) . .
C7 C8 C9 C10 0.8(4) . .
C6 C5 C10 C9 -0.9(4) . .
C2 C5 C10 C9 -179.2(2) . .
C8 C9 C10 C5 0.4(4) . .
C2 C3 C11 C16 -123.8(2) . .
N1 C3 C11 C16 59.2(3) . .
C2 C3 C11 C12 54.6(3) . .
N1 C3 C11 C12 -122.5(2) . .
C16 C11 C12 C13 0.3(3) . .
C3 C11 C12 C13 -178.1(2) . .
C11 C12 C13 C14 0.5(4) . .
C12 C13 C14 C15 -1.2(4) . .
C13 C14 C15 C16 1.1(4) . .
C12 C11 C16 C15 -0.4(3) . .
C3 C11 C16 C15 178.0(2) . .
C14 C15 C16 C11 -0.3(4) . .
C18 O1 C17 C1 -62.1(2) . .
C18 O1 C17 C35 179.57(17) . 7_566
C18 O1 C17 C19 61.9(2) . .
N1 C1 C17 O1 130.5(2) . .
N3 C1 C17 O1 -41.5(2) . .
N1 C1 C17 C35 -112.3(2) . 7_566
N3 C1 C17 C35 75.7(2) . 7_566
N1 C1 C17 C19 11.0(3) . .
N3 C1 C17 C19 -160.98(18) . .
C21 N2 C19 N4 -1.0(2) . .
Cu1 N2 C19 N4 179.36(12) . .
C21 N2 C19 C17 172.42(19) . .
Cu1 N2 C19 C17 -7.2(3) . .
C20 N4 C19 N2 0.9(2) . .
C22 N4 C19 N2 -172.67(19) . .
C20 N4 C19 C17 -173.20(17) . .
C22 N4 C19 C17 13.3(3) . .
O1 C17 C19 N2 -133.3(2) . .
C1 C17 C19 N2 -13.8(3) . .
C35 C17 C19 N2 109.8(2) 7_566 .
O1 C17 C19 N4 39.6(2) . .
C1 C17 C19 N4 159.04(18) . .
C35 C17 C19 N4 -77.3(2) 7_566 .
C19 N4 C20 C21 -0.4(2) . .
C22 N4 C20 C21 173.53(19) . .
C19 N4 C20 C23 -179.2(2) . .
C22 N4 C20 C23 -5.3(3) . .
N4 C20 C21 N2 -0.2(2) . .
C23 C20 C21 N2 178.4(2) . .
N4 C20 C21 C29 172.31(19) . .
C23 C20 C21 C29 -9.0(4) . .
C19 N2 C21 C20 0.8(2) . .
Cu1 N2 C21 C20 -179.64(14) . .
C19 N2 C21 C29 -172.45(18) . .
Cu1 N2 C21 C29 7.1(3) . .
C21 C20 C23 C28 -51.7(3) . .
N4 C20 C23 C28 126.8(2) . .
C21 C20 C23 C24 129.5(3) . .
N4 C20 C23 C24 -52.0(3) . .
C28 C23 C24 C25 -0.7(4) . .
C20 C23 C24 C25 178.1(2) . .
C23 C24 C25 C26 0.8(4) . .
C24 C25 C26 C27 -0.4(5) . .
C25 C26 C27 C28 -0.1(5) . .
C24 C23 C28 C27 0.2(4) . .
C20 C23 C28 C27 -178.6(2) . .
C26 C27 C28 C23 0.2(4) . .
C20 C21 C29 C34 133.8(2) . .
N2 C21 C29 C34 -54.5(3) . .
C20 C21 C29 C30 -50.7(3) . .
N2 C21 C29 C30 121.1(2) . .
C34 C29 C30 C31 1.9(3) . .
C21 C29 C30 C31 -173.7(2) . .
C29 C30 C31 C32 -0.3(4) . .
C30 C31 C32 C33 -0.9(4) . .
C31 C32 C33 C34 0.6(4) . .
C30 C29 C34 C33 -2.3(3) . .
C21 C29 C34 C33 173.3(2) . .
C32 C33 C34 C29 1.1(3) . .
C37 N5 C35 N6 0.7(2) . .
Cu1 N5 C35 N6 -179.23(14) . .
C37 N5 C35 C17 -174.82(17) . 7_566
Cu1 N5 C35 C17 5.3(3) . 7_566
C36 N6 C35 N5 -0.6(2) . .
C38 N6 C35 N5 175.5(2) . .
C36 N6 C35 C17 174.4(2) . 7_566
C38 N6 C35 C17 -9.5(4) . 7_566
C35 N6 C36 C37 0.3(2) . .
C38 N6 C36 C37 -176.3(2) . .
C35 N6 C36 C39 -169.4(3) . .
C38 N6 C36 C39 14.1(4) . .
C35 N6 C36 C39' 170.3(3) . .
C38 N6 C36 C39' -6.3(4) . .
N6 C36 C37 N5 0.1(2) . .
C39 C36 C37 N5 169.7(3) . .
C39' C36 C37 N5 -167.7(4) . .
N6 C36 C37 C45 -177.00(19) . .
C39 C36 C37 C45 -7.5(4) . .
C39' C36 C37 C45 15.1(5) . .
C35 N5 C37 C36 -0.5(2) . .
Cu1 N5 C37 C36 179.42(14) . .
C35 N5 C37 C45 176.83(18) . .
Cu1 N5 C37 C45 -3.2(2) . .
C37 C36 C39 C40 70.9(4) . .
N6 C36 C39 C40 -121.5(3) . .
C39' C36 C39 C40 -47.9(9) . .
C37 C36 C39 C44 -106.8(4) . .
N6 C36 C39 C44 60.8(5) . .
C39' C36 C39 C44 134.4(12) . .
C44 C39 C40 C41 0.0(2) . .
C36 C39 C40 C41 -177.7(4) . .
C39 C40 C41 C42 -0.1(2) . .
C40 C41 C42 C43 0.3(5) . .
C41 C42 C43 C44 -0.4(6) . .
C42 C43 C44 C39 0.3(6) . .
C40 C39 C44 C43 -0.1(5) . .
C36 C39 C44 C43 177.5(5) . .
C37 C36 C39' C44' -98.0(4) . .
N6 C36 C39' C44' 95.2(4) . .
C39 C36 C39' C44' -22.1(10) . .
C37 C36 C39' C40' 76.6(5) . .
N6 C36 C39' C40' -90.2(4) . .
C39 C36 C39' C40' 152.5(14) . .
C44' C39' C40' C41' 0.2(2) . .
C36 C39' C40' C41' -174.1(5) . .
C39' C40' C41' C42' 0.1(2) . .
C40' C41' C42' C43' -0.2(5) . .
C41' C42' C43' C44' 0.0(6) . .
C40' C39' C44' C43' -0.4(5) . .
C36 C39' C44' C43' 174.4(5) . .
C42' C43' C44' C39' 0.3(6) . .
C36 C37 C45 C50 -144.9(2) . .
N5 C37 C45 C50 38.3(3) . .
C36 C37 C45 C46 35.2(3) . .
N5 C37 C45 C46 -141.6(2) . .
C50 C45 C46 C47 -0.1(3) . .
C37 C45 C46 C47 179.8(2) . .
C45 C46 C47 C48 -0.8(4) . .
C46 C47 C48 C49 0.6(4) . .
C47 C48 C49 C50 0.5(4) . .
C46 C45 C50 C49 1.3(3) . .
C37 C45 C50 C49 -178.6(2) . .
C48 C49 C50 C45 -1.5(4) . .
