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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/10/4331009.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_4331009
loop_
_publ_author_name
'Aline Arnold'
'Christian Limberg'
'Ramona Metzinger'
_publ_contact_author_address
;
      Institut fuer Chemie
      Humboldt Universitaet zu Berlin
      Brook-Taylor-Str. 2
      12489 Berlin
      Germany
;
_publ_contact_author_email       ramona.metzinger@chemie.hu-berlin.de
_publ_contact_author_fax         0049-30-20936966
_publ_contact_author_name        'Ramona Metzinger'
_publ_contact_author_phone       0049-30-20937391
_publ_section_title
;
 Chiral Tripodal Ligand Containing Three N-Heterocyclic Donor Functions
 and Its Copper Complexes: Crystallization of [LCuI]22+/[L2CuII]2+
 Stereoisomers and Tyrosinase Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12210
_journal_page_last               12217
_journal_paper_doi               10.1021/ic301391s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C54 H50 Cu2.09 N10 O2, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C58 H56 Cu2.09 F12 N12 O2 P2'
_chemical_formula_weight         1370.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.350(4)
_cell_angle_beta                 103.954(3)
_cell_angle_gamma                109.044(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4478(4)
_cell_length_b                   12.4479(6)
_cell_length_c                   12.9268(6)
_cell_measurement_reflns_used    36969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      3.28
_cell_volume                     1418.41(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       'ω-rotation,ω-incr.=1°,319 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON, 1990'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0473
_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)+(0.0644P)²+2.1257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                4730
_reflns_number_total             5556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301391s_si_001_3.cif
_cod_data_source_block           stoe\1\moni58_SS_of_1_and_3meso
_cod_original_cell_volume        1418.41(11)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4331009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_group
C3 C 1.0578(3) 1.2407(3) 0.5774(2) 0.0203(6) Uani 1 1 d . .
C6 C 0.8022(3) 1.1004(3) 0.4229(2) 0.0197(6) Uani 1 1 d . .
C10 C 0.6326(3) 0.9256(3) 0.3963(2) 0.0212(6) Uani 1 1 d . .
C2 C 1.2488(3) 1.3440(3) 0.7406(3) 0.0269(7) Uani 1 1 d . .
H2 H 1.3333 1.4082 0.8032 0.032 Uiso 1 1 calc R .
C1 C 1.1823(3) 1.2272(3) 0.7304(3) 0.0262(6) Uani 1 1 d . .
H1 H 1.2127 1.1942 0.7847 0.031 Uiso 1 1 calc R .
C5 C 0.9435(3) 1.2164(3) 0.4652(2) 0.0210(6) Uani 1 1 d . .
C9 C 0.5710(3) 0.9674(3) 0.3194(2) 0.0206(6) Uani 1 1 d . .
C27 C 0.9011(4) 0.8997(3) 0.7454(3) 0.0306(7) Uani 1 1 d . .
H27 H 0.8720 0.9649 0.7661 0.037 Uiso 1 1 calc R .
C26 C 0.8941(4) 0.8270(3) 0.8081(3) 0.0335(8) Uani 1 1 d . .
H26 H 0.8620 0.8425 0.8713 0.040 Uiso 1 1 calc R .
C17 C 0.4193(3) 0.9146(3) 0.2389(3) 0.0203(6) Uani 1 1 d . .
C18 C 0.3075(3) 0.8738(3) 0.2799(3) 0.0232(6) Uani 1 1 d . .
H18 H 0.3309 0.8839 0.3588 0.028 Uiso 1 1 calc R .
C19 C 0.1628(3) 0.8186(3) 0.2059(3) 0.0270(7) Uani 1 1 d . .
H19 H 0.0877 0.7896 0.2339 0.032 Uiso 1 1 calc R .
C22 C 0.3823(4) 0.8988(3) 0.1232(3) 0.0267(6) Uani 1 1 d . .
H22 H 0.4568 0.9247 0.0937 0.032 Uiso 1 1 calc R .
C20 C 0.1278(4) 0.8058(3) 0.0918(3) 0.0304(7) Uani 1 1 d . .
H20 H 0.0287 0.7698 0.0416 0.037 Uiso 1 1 calc R .
C21 C 0.2377(4) 0.8457(3) 0.0506(3) 0.0301(7) Uani 1 1 d . .
H21 H 0.2136 0.8364 -0.0281 0.036 Uiso 1 1 calc R .
C11 C 0.5668(3) 0.8093(3) 0.4107(3) 0.0223(6) Uani 1 1 d . .
C12 C 0.5869(3) 0.8056(3) 0.5201(3) 0.0253(6) Uani 1 1 d . .
H12 H 0.6421 0.8797 0.5876 0.030 Uiso 1 1 calc R .
C16 C 0.4832(3) 0.6995(3) 0.3124(3) 0.0247(6) Uani 1 1 d . .
H16 H 0.4687 0.7010 0.2375 0.030 Uiso 1 1 calc R .
C25 C 0.9341(4) 0.7318(3) 0.7783(3) 0.0338(8) Uani 1 1 d . .
H25 H 0.9261 0.6780 0.8183 0.041 Uiso 1 1 calc R .
C13 C 0.5262(4) 0.6934(3) 0.5307(3) 0.0299(7) Uani 1 1 d . .
H13 H 0.5416 0.6908 0.6052 0.036 Uiso 1 1 calc R .
C24 C 0.9858(4) 0.7154(3) 0.6898(3) 0.0282(7) Uani 1 1 d . .
H24 H 1.0164 0.6511 0.6689 0.034 Uiso 1 1 calc R .
C4 C 1.2152(4) 1.4658(3) 0.6207(3) 0.0370(8) Uani 1 1 d . .
H4A H 1.3025 1.5310 0.6857 0.056 Uiso 1 1 calc R .
H4B H 1.1362 1.4926 0.6117 0.056 Uiso 1 1 calc R .
H4C H 1.2363 1.4494 0.5494 0.056 Uiso 1 1 calc R .
C23 C 0.9932(3) 0.7934(3) 0.6311(2) 0.0203(6) Uani 1 1 d . .
C14 C 0.4434(4) 0.5859(3) 0.4323(3) 0.0302(7) Uani 1 1 d . .
H14 H 0.4015 0.5096 0.4397 0.036 Uiso 1 1 calc R .
C7 C 0.8415(4) 1.3400(3) 0.5653(3) 0.0308(7) Uani 1 1 d . .
H7A H 0.7454 1.2709 0.5358 0.046 Uiso 1 1 calc R .
H7B H 0.8306 1.4174 0.5777 0.046 Uiso 1 1 calc R .
H7C H 0.9015 1.3443 0.6388 0.046 Uiso 1 1 calc R .
C15 C 0.4213(3) 0.5886(3) 0.3235(3) 0.0278(7) Uani 1 1 d . .
H15 H 0.3636 0.5144 0.2564 0.033 Uiso 1 1 calc R .
C8 C 0.6577(3) 1.1530(3) 0.2691(3) 0.0285(7) Uani 1 1 d . .
H8A H 0.7179 1.2407 0.3184 0.043 Uiso 1 1 calc R .
H8B H 0.5550 1.1380 0.2427 0.043 Uiso 1 1 calc R .
H8C H 0.6857 1.1302 0.2019 0.043 Uiso 1 1 calc R .
N29 N 1.9687(4) 1.4798(3) 1.1591(3) 0.0500(9) Uani 1 1 d . .
C29 C 1.8823(4) 1.4760(3) 1.0839(3) 0.0354(8) Uani 1 1 d . .
N2 N 1.0625(3) 1.1629(2) 0.6282(2) 0.0252(5) Uani 1 1 d . .
N1 N 0.9477(3) 0.8829(2) 0.6554(2) 0.0233(5) Uani 1 1 d . .
N5 N 1.1715(3) 1.3535(2) 0.6432(2) 0.0251(5) Uani 1 1 d . .
N3 N 0.7759(3) 1.0088(2) 0.4604(2) 0.0214(5) Uani 1 1 d . .
N4 N 0.6796(3) 1.0777(2) 0.3360(2) 0.0202(5) Uani 1 1 d . .
C30 C 1.7721(4) 1.4696(4) 0.9862(3) 0.0408(9) Uani 1 1 d . .
H30A H 1.7951 1.4455 0.9164 0.061 Uiso 1 1 calc R .
H30B H 1.7700 1.5507 1.0023 0.061 Uiso 1 1 calc R .
H30C H 1.6767 1.4082 0.9739 0.061 Uiso 1 1 calc R .
O1 O 0.9108(2) 1.32134(19) 0.48216(18) 0.0242(4) Uani 1 1 d . .
Cu1 Cu 0.92239(4) 0.98679(4) 0.57201(3) 0.02349(13) Uani 0.9550(7) 1 d P 1
Cu2 Cu 1.0000 1.0000 0.5000 0.02349(13) Uani 0.0901(14) 2 d SP -2
F6 F 1.2516(2) 1.2430(2) 1.01139(18) 0.0419(5) Uani 1 1 d . .
F5 F 1.4266(3) 1.2448(3) 0.9342(2) 0.0606(7) Uani 1 1 d . .
F2 F 1.4208(3) 1.2982(3) 1.1871(2) 0.0682(8) Uani 1 1 d . .
F3 F 1.5876(2) 1.2926(2) 1.10754(19) 0.0451(5) Uani 1 1 d . .
F1 F 1.3763(3) 1.1281(3) 1.0383(3) 0.0843(11) Uani 1 1 d . .
F4 F 1.4660(3) 1.4088(2) 1.0800(3) 0.0664(8) Uani 1 1 d . .
P1 P 1.41929(10) 1.26657(8) 1.05904(7) 0.0300(2) Uani 1 1 d . .
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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
N2 C3 N5 109.9(3) . .
N2 C3 C5 127.7(3) . .
N5 C3 C5 122.4(3) . .
N3 C6 N4 109.8(2) . .
N3 C6 C5 128.3(3) . .
N4 C6 C5 121.8(2) . .
C9 C10 N3 109.4(3) . .
C9 C10 C11 128.4(3) . .
N3 C10 C11 122.2(3) . .
C1 C2 N5 107.2(3) . .
C1 C2 H2 126.4 . .
N5 C2 H2 126.4 . .
C2 C1 N2 108.9(3) . .
C2 C1 H1 125.5 . .
N2 C1 H1 125.5 . .
O1 C5 C3 107.9(2) . .
O1 C5 C6 109.0(2) . .
C3 C5 C6 114.8(2) . .
O1 C5 C23 106.6(2) . 2_776
C3 C5 C23 109.7(2) . 2_776
C6 C5 C23 108.6(2) . 2_776
C10 C9 N4 106.1(3) . .
C10 C9 C17 129.1(3) . .
N4 C9 C17 124.7(2) . .
N1 C27 C26 123.1(3) . .
N1 C27 H27 118.4 . .
C26 C27 H27 118.4 . .
C25 C26 C27 119.0(3) . .
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
C22 C17 C18 118.7(3) . .
C22 C17 C9 122.9(3) . .
C18 C17 C9 118.3(3) . .
C19 C18 C17 120.4(3) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C20 C19 C18 120.2(3) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C22 C17 120.4(3) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
C19 C20 C21 119.7(3) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C20 120.5(3) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C12 C11 C16 119.0(3) . .
C12 C11 C10 121.7(3) . .
C16 C11 C10 119.3(3) . .
C13 C12 C11 120.2(3) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C15 C16 C11 120.5(3) . .
C15 C16 H16 119.8 . .
C11 C16 H16 119.8 . .
C26 C25 C24 118.9(3) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C14 C13 C12 119.9(3) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C25 C24 C23 119.5(3) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
N5 C4 H4A 109.5 . .
N5 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N5 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C23 C24 122.3(3) . .
N1 C23 C5 115.8(2) . 2_776
C24 C23 C5 121.9(3) . 2_776
C15 C14 C13 120.5(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
O1 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C14 C15 C16 119.9(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
N4 C8 H8A 109.5 . .
N4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N29 C29 C30 179.1(4) . .
C3 N2 C1 107.1(3) . .
C3 N2 Cu1 127.3(2) . .
C1 N2 Cu1 125.7(2) . .
C3 N2 Cu2 105.71(19) . .
C1 N2 Cu2 130.5(2) . .
C23 N1 C27 117.1(3) . .
C23 N1 Cu1 129.3(2) . .
C27 N1 Cu1 113.4(2) . .
C3 N5 C2 106.9(3) . .
C3 N5 C4 129.9(3) . .
C2 N5 C4 123.1(3) . .
C6 N3 C10 106.9(2) . .
C6 N3 Cu1 126.0(2) . .
C10 N3 Cu1 126.69(19) . .
C6 N3 Cu2 99.90(18) . .
C10 N3 Cu2 135.96(19) . .
C6 N4 C9 107.8(2) . .
C6 N4 C8 128.9(2) . .
C9 N4 C8 123.3(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C5 O1 C7 114.1(2) . .
N1 Cu1 N3 143.64(11) . .
N1 Cu1 N2 122.22(11) . .
N3 Cu1 N2 91.63(10) . .
N1 Cu1 Cu1 116.85(8) . 2_776
N3 Cu1 Cu1 85.11(7) . 2_776
N2 Cu1 Cu1 70.06(8) . 2_776
N2 Cu2 N2 180.00(16) 2_776 .
N2 Cu2 N3 97.76(10) 2_776 .
N2 Cu2 N3 82.24(10) . .
N2 Cu2 N3 82.24(10) 2_776 2_776
N2 Cu2 N3 97.76(10) . 2_776
N3 Cu2 N3 180.00(12) . 2_776
F1 P1 F5 92.44(19) . .
F1 P1 F2 91.2(2) . .
F5 P1 F2 175.84(18) . .
F1 P1 F4 178.99(19) . .
F5 P1 F4 87.04(17) . .
F2 P1 F4 89.34(18) . .
F1 P1 F3 89.30(15) . .
F5 P1 F3 88.88(12) . .
F2 P1 F3 89.08(13) . .
F4 P1 F3 89.83(14) . .
F1 P1 F6 91.64(15) . .
F5 P1 F6 91.31(12) . .
F2 P1 F6 90.67(13) . .
F4 P1 F6 89.23(13) . .
F3 P1 F6 179.03(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3 N2 1.321(4) .
C3 N5 1.363(4) .
C3 C5 1.518(4) .
C6 N3 1.335(4) .
C6 N4 1.368(4) .
C6 C5 1.530(4) .
C10 C9 1.370(4) .
C10 N3 1.381(4) .
C10 C11 1.471(4) .
C2 C1 1.342(5) .
C2 N5 1.381(4) .
C2 H2 0.9500 .
C1 N2 1.380(4) .
C1 H1 0.9500 .
C5 O1 1.427(3) .
C5 C23 1.537(4) 2_776
C9 N4 1.385(4) .
C9 C17 1.472(4) .
C27 N1 1.356(4) .
C27 C26 1.370(5) .
C27 H27 0.9500 .
C26 C25 1.367(5) .
C26 H26 0.9500 .
C17 C22 1.390(4) .
C17 C18 1.403(4) .
C18 C19 1.388(4) .
C18 H18 0.9500 .
C19 C20 1.380(5) .
C19 H19 0.9500 .
C22 C21 1.384(5) .
C22 H22 0.9500 .
C20 C21 1.386(5) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C11 C12 1.396(4) .
C11 C16 1.397(4) .
C12 C13 1.393(4) .
C12 H12 0.9500 .
C16 C15 1.386(4) .
C16 H16 0.9500 .
C25 C24 1.372(5) .
C25 H25 0.9500 .
C13 C14 1.382(5) .
C13 H13 0.9500 .
C24 C23 1.385(4) .
C24 H24 0.9500 .
C4 N5 1.458(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C23 N1 1.336(4) .
C23 C5 1.537(4) 2_776
C14 C15 1.381(5) .
C14 H14 0.9500 .
C7 O1 1.441(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C15 H15 0.9500 .
C8 N4 1.476(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N29 C29 1.133(5) .
C29 C30 1.453(5) .
N2 Cu1 1.994(3) .
N2 Cu2 2.002(3) .
N1 Cu1 1.943(2) .
N3 Cu1 1.982(2) .
N3 Cu2 2.318(2) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
Cu1 Cu1 2.7671(8) 2_776
Cu2 N2 2.002(3) 2_776
Cu2 N3 2.318(2) 2_776
F6 P1 1.605(2) .
F5 P1 1.585(2) .
F2 P1 1.586(2) .
F3 P1 1.604(2) .
F1 P1 1.556(3) .
F4 P1 1.596(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 C2 C1 N2 -0.7(4) . .
N2 C3 C5 O1 137.2(3) . .
N5 C3 C5 O1 -40.3(4) . .
N2 C3 C5 C6 15.5(4) . .
N5 C3 C5 C6 -162.0(3) . .
N2 C3 C5 C23 -107.0(3) . 2_776
N5 C3 C5 C23 75.5(3) . 2_776
N3 C6 C5 O1 -133.3(3) . .
N4 C6 C5 O1 46.7(4) . .
N3 C6 C5 C3 -12.2(4) . .
N4 C6 C5 C3 167.8(3) . .
N3 C6 C5 C23 111.0(3) . 2_776
N4 C6 C5 C23 -69.1(3) . 2_776
N3 C10 C9 N4 0.7(3) . .
C11 C10 C9 N4 -176.7(3) . .
N3 C10 C9 C17 -175.7(3) . .
C11 C10 C9 C17 6.9(5) . .
N1 C27 C26 C25 -0.8(5) . .
C10 C9 C17 C22 -133.0(3) . .
N4 C9 C17 C22 51.2(4) . .
C10 C9 C17 C18 44.2(4) . .
N4 C9 C17 C18 -131.5(3) . .
C22 C17 C18 C19 0.1(4) . .
C9 C17 C18 C19 -177.3(3) . .
C17 C18 C19 C20 -1.3(5) . .
C18 C17 C22 C21 1.1(5) . .
C9 C17 C22 C21 178.3(3) . .
C18 C19 C20 C21 1.5(5) . .
C17 C22 C21 C20 -0.9(5) . .
C19 C20 C21 C22 -0.4(5) . .
C9 C10 C11 C12 -137.4(3) . .
N3 C10 C11 C12 45.5(4) . .
C9 C10 C11 C16 43.2(5) . .
N3 C10 C11 C16 -133.9(3) . .
C16 C11 C12 C13 1.1(5) . .
C10 C11 C12 C13 -178.3(3) . .
C12 C11 C16 C15 -0.1(5) . .
C10 C11 C16 C15 179.3(3) . .
C27 C26 C25 C24 2.8(5) . .
C11 C12 C13 C14 -1.3(5) . .
C26 C25 C24 C23 -1.5(5) . .
C25 C24 C23 N1 -1.9(5) . .
C25 C24 C23 C5 177.2(3) . 2_776
C12 C13 C14 C15 0.5(5) . .
C13 C14 C15 C16 0.5(5) . .
C11 C16 C15 C14 -0.7(5) . .
N5 C3 N2 C1 0.4(3) . .
C5 C3 N2 C1 -177.4(3) . .
N5 C3 N2 Cu1 179.0(2) . .
C5 C3 N2 Cu1 1.2(4) . .
N5 C3 N2 Cu2 -142.1(2) . .
C5 C3 N2 Cu2 40.1(3) . .
C2 C1 N2 C3 0.2(4) . .
C2 C1 N2 Cu1 -178.5(2) . .
C2 C1 N2 Cu2 129.7(3) . .
C24 C23 N1 C27 3.8(4) . .
C5 C23 N1 C27 -175.3(3) 2_776 .
C24 C23 N1 Cu1 -170.6(2) . .
C5 C23 N1 Cu1 10.3(4) 2_776 .
C26 C27 N1 C23 -2.5(5) . .
C26 C27 N1 Cu1 172.8(3) . .
N2 C3 N5 C2 -0.8(3) . .
C5 C3 N5 C2 177.1(3) . .
N2 C3 N5 C4 176.9(3) . .
C5 C3 N5 C4 -5.2(5) . .
C1 C2 N5 C3 0.9(3) . .
C1 C2 N5 C4 -177.0(3) . .
N4 C6 N3 C10 -0.3(3) . .
C5 C6 N3 C10 179.6(3) . .
N4 C6 N3 Cu1 172.46(19) . .
C5 C6 N3 Cu1 -7.6(4) . .
N4 C6 N3 Cu2 144.3(2) . .
C5 C6 N3 Cu2 -35.7(3) . .
C9 C10 N3 C6 -0.3(3) . .
C11 C10 N3 C6 177.4(3) . .
C9 C10 N3 Cu1 -173.0(2) . .
C11 C10 N3 Cu1 4.6(4) . .
C9 C10 N3 Cu2 -125.2(3) . .
C11 C10 N3 Cu2 52.4(4) . .
N3 C6 N4 C9 0.8(3) . .
C5 C6 N4 C9 -179.2(3) . .
N3 C6 N4 C8 -180.0(3) . .
C5 C6 N4 C8 0.1(5) . .
C10 C9 N4 C6 -0.9(3) . .
C17 C9 N4 C6 175.7(3) . .
C10 C9 N4 C8 179.8(3) . .
C17 C9 N4 C8 -3.6(5) . .
C3 C5 O1 C7 -65.9(3) . .
C6 C5 O1 C7 59.4(3) . .
C23 C5 O1 C7 176.4(2) 2_776 .
C23 N1 Cu1 N3 99.7(3) . .
C27 N1 Cu1 N3 -74.8(3) . .
C23 N1 Cu1 N2 -104.4(3) . .
C27 N1 Cu1 N2 81.1(2) . .
C23 N1 Cu1 Cu1 -22.0(3) . 2_776
C27 N1 Cu1 Cu1 163.5(2) . 2_776
C6 N3 Cu1 N1 178.2(2) . .
C10 N3 Cu1 N1 -10.4(3) . .
Cu2 N3 Cu1 N1 -130.40(17) . .
C6 N3 Cu1 N2 18.4(2) . .
C10 N3 Cu1 N2 -170.2(2) . .
Cu2 N3 Cu1 N2 69.82(8) . .
C6 N3 Cu1 Cu1 -51.4(2) . 2_776
C10 N3 Cu1 Cu1 120.0(2) . 2_776
Cu2 N3 Cu1 Cu1 -0.001(2) . 2_776
C3 N2 Cu1 N1 178.3(2) . .
C1 N2 Cu1 N1 -3.2(3) . .
Cu2 N2 Cu1 N1 109.83(11) . .
C3 N2 Cu1 N3 -15.7(3) . .
C1 N2 Cu1 N3 162.7(3) . .
Cu2 N2 Cu1 N3 -84.20(8) . .
C3 N2 Cu1 Cu1 68.5(2) . 2_776
C1 N2 Cu1 Cu1 -113.1(3) . 2_776
Cu2 N2 Cu1 Cu1 0.001(1) . 2_776
C1 N2 Cu2 N2 174(46) . 2_776
C1 N2 Cu2 N3 159.5(3) . .
Cu1 N2 Cu2 N3 59.10(7) . .
C1 N2 Cu2 N3 -20.5(3) . 2_776
Cu1 N2 Cu2 N3 -120.90(7) . 2_776
C6 N3 Cu2 N2 -110.51(18) . 2_776
C10 N3 Cu2 N2 16.7(3) . 2_776
Cu1 N3 Cu2 N2 109.43(8) . 2_776
C6 N3 Cu2 N2 69.49(18) . .
C10 N3 Cu2 N2 -163.3(3) . .
Cu1 N3 Cu2 N2 -70.57(9) . .
