#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:17:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178557 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/65/4066571.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_4066571
loop_
_publ_author_name
'Maity, Basudev'
'Roy, Mithun'
'Banik, Bhabatosh'
'Majumdar, Ritankar'
'Dighe, Rajan R.'
'Chakravarty, Akhil R.'
_publ_section_title
;
 Ferrocene-Promoted Photoactivated DNA Cleavage and Anticancer Activity of
 Terpyridyl Copper(II) Phenanthroline Complexes
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3632
_journal_paper_doi               10.1021/om100524x
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C37 H27 Cu F12 Fe N5 P2'
_chemical_formula_sum            'C37 H27 Cu F12 Fe N5 P2'
_chemical_formula_weight         950.97
_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                 110.783(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.524(7)
_cell_length_b                   9.382(2)
_cell_length_c                   29.117(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7285(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       '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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31050
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0818P)²+18.9371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                4610
_reflns_number_total             8717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100524x_si_001.cif
_cod_data_source_block           arc
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               4066571
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
Cu1 Cu 0.42156(2) 0.19364(7) 0.06871(2) 0.0387(2) Uani 1 1 d .
Fe1 Fe 0.66058(3) -0.08028(11) 0.24579(3) 0.0537(3) Uani 1 1 d .
P1 P 0.32474(8) -0.2828(2) -0.10278(8) 0.0671(6) Uani 1 1 d .
P2 P 0.5000 0.0000 0.0000 0.0560(7) Uani 1 2 d S
P3 P 0.5000 -0.4917(3) 0.2500 0.0576(7) Uani 1 2 d S
F11 F 0.3148(4) -0.4243(8) -0.1298(3) 0.200(4) Uani 1 1 d .
F12 F 0.2860(3) -0.2026(9) -0.1466(3) 0.200(4) Uani 1 1 d .
F13 F 0.2782(3) -0.3196(8) -0.0905(4) 0.198(4) Uani 1 1 d .
F14 F 0.3298(3) -0.1369(7) -0.0771(3) 0.152(3) Uani 1 1 d .
F15 F 0.3572(3) -0.3608(10) -0.0591(3) 0.219(4) Uani 1 1 d .
F16 F 0.3656(3) -0.2452(9) -0.1199(4) 0.232(5) Uani 1 1 d .
F21 F 0.4798(2) 0.1449(4) 0.01258(18) 0.0940(15) Uani 1 1 d .
F22 F 0.5187(2) -0.0468(5) 0.05519(18) 0.1079(17) Uani 1 1 d .
F23 F 0.55183(18) 0.0694(5) 0.0071(2) 0.1149(19) Uani 1 1 d .
F31 F 0.5000 -0.3221(6) 0.2500 0.111(3) Uani 1 2 d S
F32 F 0.4769(2) -0.4934(5) 0.19239(14) 0.1010(17) Uani 1 1 d .
F33 F 0.5000 -0.6591(7) 0.2500 0.099(2) Uani 1 2 d S
F34 F 0.5529(2) -0.4958(8) 0.2466(2) 0.140(2) Uani 1 1 d .
N1 N 0.46153(17) 0.3749(5) 0.06917(17) 0.0399(11) Uani 1 1 d .
N2 N 0.48113(16) 0.1552(5) 0.12340(16) 0.0365(11) Uani 1 1 d .
N3 N 0.41009(16) -0.0158(5) 0.07932(17) 0.0383(11) Uani 1 1 d .
N4 N 0.36212(17) 0.2362(5) 0.00965(16) 0.0377(11) Uani 1 1 d .
N5 N 0.37072(16) 0.2958(5) 0.10312(16) 0.0377(11) Uani 1 1 d .
C1 C 0.6876(7) -0.1044(12) 0.1912(5) 0.114(4) Uani 1 1 d .
H1 H 0.6972 -0.0300 0.1753 0.137 Uiso 1 1 calc R
C2 C 0.7173(5) -0.1757(19) 0.2313(6) 0.129(5) Uani 1 1 d .
H2 H 0.7514 -0.1597 0.2472 0.154 Uiso 1 1 calc R
C3 C 0.6904(8) -0.2721(15) 0.2447(5) 0.144(6) Uani 1 1 d .
H3 H 0.7027 -0.3314 0.2719 0.173 Uiso 1 1 calc R
C4 C 0.6424(7) -0.2708(15) 0.2125(7) 0.129(5) Uani 1 1 d .
H4 H 0.6164 -0.3295 0.2133 0.155 Uiso 1 1 calc R
C5 C 0.6393(5) -0.1651(17) 0.1780(4) 0.113(4) Uani 1 1 d .
H5 H 0.6109 -0.1393 0.1515 0.136 Uiso 1 1 calc R
C6 C 0.6149(3) -0.0346(8) 0.2831(2) 0.0630(19) Uani 1 1 d .
H6 H 0.5895 -0.0928 0.2854 0.076 Uiso 1 1 calc R
C7 C 0.6656(3) -0.0345(10) 0.3155(2) 0.077(2) Uani 1 1 d .
H7 H 0.6789 -0.0923 0.3430 0.093 Uiso 1 1 calc R
C8 C 0.6921(3) 0.0656(9) 0.2995(3) 0.069(2) Uani 1 1 d .
H8 H 0.7261 0.0850 0.3143 0.083 Uiso 1 1 calc R
C9 C 0.6586(2) 0.1339(8) 0.2567(2) 0.0548(17) Uani 1 1 d .
H9 H 0.6665 0.2058 0.2387 0.066 Uiso 1 1 calc R
C10 C 0.6101(2) 0.0695(7) 0.2468(2) 0.0459(15) Uani 1 1 d .
C11 C 0.5652(2) 0.1006(6) 0.2039(2) 0.0418(14) Uani 1 1 d .
C12 C 0.5603(2) 0.2268(6) 0.1775(2) 0.0440(14) Uani 1 1 d .
H12 H 0.5858 0.2944 0.1871 0.053 Uiso 1 1 calc R
C13 C 0.5178(2) 0.2514(6) 0.1372(2) 0.0382(13) Uani 1 1 d .
C14 C 0.5068(2) 0.3772(6) 0.1052(2) 0.0377(13) Uani 1 1 d .
C15 C 0.5393(2) 0.4898(6) 0.1093(2) 0.0522(16) Uani 1 1 d .
H15 H 0.5708 0.4902 0.1340 0.063 Uiso 1 1 calc R
C16 C 0.5250(3) 0.6011(7) 0.0767(3) 0.0635(19) Uani 1 1 d .
H16 H 0.5466 0.6774 0.0793 0.076 Uiso 1 1 calc R
C17 C 0.4786(3) 0.5990(7) 0.0403(3) 0.0583(18) Uani 1 1 d .
H17 H 0.4680 0.6741 0.0182 0.070 Uiso 1 1 calc R
C18 C 0.4483(2) 0.4833(6) 0.0374(2) 0.0508(16) Uani 1 1 d .
H18 H 0.4172 0.4801 0.0122 0.061 Uiso 1 1 calc R
C19 C 0.5264(2) 0.0005(6) 0.1878(2) 0.0417(14) Uani 1 1 d .
H19 H 0.5285 -0.0848 0.2047 0.050 Uiso 1 1 calc R
C20 C 0.48504(19) 0.0295(6) 0.1468(2) 0.0381(13) Uani 1 1 d .
C21 C 0.4438(2) -0.0686(6) 0.1208(2) 0.0368(13) Uani 1 1 d .
C22 C 0.4403(2) -0.2066(6) 0.1353(2) 0.0452(14) Uani 1 1 d .
H22 H 0.4639 -0.2420 0.1641 0.054 Uiso 1 1 calc R
C23 C 0.4021(3) -0.2905(7) 0.1071(3) 0.0579(17) Uani 1 1 d .
H23 H 0.3986 -0.3828 0.1171 0.069 Uiso 1 1 calc R
C24 C 0.3684(2) -0.2386(7) 0.0636(3) 0.0575(18) Uani 1 1 d .
H24 H 0.3426 -0.2956 0.0435 0.069 Uiso 1 1 calc R
C25 C 0.3739(2) -0.1001(6) 0.0509(2) 0.0471(15) Uani 1 1 d .
H25 H 0.3517 -0.0642 0.0215 0.056 Uiso 1 1 calc R
C26 C 0.3747(2) 0.3231(7) 0.1485(2) 0.0484(15) Uani 1 1 d .
H26 H 0.4010 0.2817 0.1739 0.058 Uiso 1 1 calc R
C27 C 0.3415(3) 0.4111(7) 0.1606(2) 0.0578(17) Uani 1 1 d .
H27 H 0.3459 0.4277 0.1934 0.069 Uiso 1 1 calc R
C28 C 0.3029(2) 0.4723(7) 0.1245(2) 0.0555(17) Uani 1 1 d .
H28 H 0.2806 0.5317 0.1322 0.067 Uiso 1 1 calc R
C29 C 0.2966(2) 0.4451(6) 0.0752(2) 0.0429(14) Uani 1 1 d .
C30 C 0.2572(2) 0.5046(7) 0.0343(3) 0.0542(17) Uani 1 1 d .
H30 H 0.2343 0.5670 0.0397 0.065 Uiso 1 1 calc R
C31 C 0.2529(2) 0.4715(7) -0.0115(2) 0.0534(17) Uani 1 1 d .
H31 H 0.2267 0.5109 -0.0375 0.064 Uiso 1 1 calc R
C32 C 0.2868(2) 0.3787(6) -0.0219(2) 0.0420(14) Uani 1 1 d .
C33 C 0.2825(2) 0.3379(7) -0.0695(2) 0.0575(18) Uani 1 1 d .
H33 H 0.2560 0.3718 -0.0964 0.069 Uiso 1 1 calc R
C34 C 0.3165(3) 0.2499(8) -0.0765(2) 0.0595(18) Uani 1 1 d .
H34 H 0.3136 0.2224 -0.1081 0.071 Uiso 1 1 calc R
C35 C 0.3560(2) 0.2004(7) -0.0362(2) 0.0521(16) Uani 1 1 d .
H35 H 0.3792 0.1394 -0.0416 0.063 Uiso 1 1 calc R
C36 C 0.32684(18) 0.3220(6) 0.01692(19) 0.0347(12) Uani 1 1 d .
C37 C 0.3316(2) 0.3553(6) 0.06627(19) 0.0362(12) 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'
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'
Fe Fe 0.3463 0.8444 '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
N2 Cu1 N4 176.72(19) . .
N2 Cu1 N3 80.44(18) . .
N4 Cu1 N3 101.10(18) . .
N2 Cu1 N1 79.76(19) . .
N4 Cu1 N1 98.14(19) . .
N3 Cu1 N1 157.22(18) . .
N2 Cu1 N5 103.47(18) . .
N4 Cu1 N5 79.17(17) . .
N3 Cu1 N5 100.39(17) . .
N1 Cu1 N5 95.09(17) . .
C3 Fe1 C5 67.0(5) . .
C3 Fe1 C1 66.4(6) . .
C5 Fe1 C1 41.1(4) . .
C3 Fe1 C4 39.6(5) . .
C5 Fe1 C4 40.4(5) . .
C1 Fe1 C4 67.9(5) . .
C3 Fe1 C6 124.1(7) . .
C5 Fe1 C6 125.8(5) . .
C1 Fe1 C6 162.3(6) . .
C4 Fe1 C6 110.1(4) . .
C3 Fe1 C2 38.7(5) . .
C5 Fe1 C2 66.8(5) . .
C1 Fe1 C2 39.2(5) . .
C4 Fe1 C2 66.1(5) . .
C6 Fe1 C2 157.7(6) . .
C3 Fe1 C10 159.7(7) . .
C5 Fe1 C10 108.7(3) . .
C1 Fe1 C10 124.4(5) . .
C4 Fe1 C10 124.2(6) . .
C6 Fe1 C10 40.9(3) . .
C2 Fe1 C10 159.9(7) . .
C3 Fe1 C7 109.2(5) . .
C5 Fe1 C7 162.6(6) . .
C1 Fe1 C7 154.7(6) . .
C4 Fe1 C7 125.8(6) . .
C6 Fe1 C7 41.0(3) . .
C2 Fe1 C7 121.7(5) . .
C10 Fe1 C7 68.7(3) . .
C3 Fe1 C8 123.1(6) . .
C5 Fe1 C8 156.7(6) . .
C1 Fe1 C8 119.7(5) . .
C4 Fe1 C8 159.6(7) . .
C6 Fe1 C8 68.6(3) . .
C2 Fe1 C8 106.9(4) . .
C10 Fe1 C8 69.1(3) . .
C7 Fe1 C8 39.9(3) . .
C3 Fe1 C9 158.0(7) . .
C5 Fe1 C9 121.8(5) . .
C1 Fe1 C9 105.9(4) . .
C4 Fe1 C9 159.1(7) . .
C6 Fe1 C9 69.4(3) . .
C2 Fe1 C9 122.5(6) . .
C10 Fe1 C9 41.7(2) . .
C7 Fe1 C9 68.4(3) . .
C8 Fe1 C9 41.0(3) . .
F16 P1 F15 94.7(6) . .
F16 P1 F11 93.4(5) . .
F15 P1 F11 87.6(5) . .
F16 P1 F13 174.0(6) . .
F15 P1 F13 91.0(5) . .
F11 P1 F13 84.6(5) . .
F16 P1 F14 90.2(5) . .
F15 P1 F14 95.7(5) . .
F11 P1 F14 174.9(5) . .
F13 P1 F14 91.4(4) . .
F16 P1 F12 91.4(6) . .
F15 P1 F12 173.9(6) . .
F11 P1 F12 92.9(5) . .
F13 P1 F12 83.0(5) . .
F14 P1 F12 83.4(5) . .
F23 P2 F23 180.0(4) 5_655 .
F23 P2 F22 91.1(3) 5_655 5_655
F23 P2 F22 88.9(3) . 5_655
F23 P2 F22 88.9(3) 5_655 .
F23 P2 F22 91.1(3) . .
F22 P2 F22 180.0(4) 5_655 .
F23 P2 F21 91.0(3) 5_655 5_655
F23 P2 F21 89.0(3) . 5_655
F22 P2 F21 91.3(2) 5_655 5_655
F22 P2 F21 88.7(2) . 5_655
F23 P2 F21 89.0(3) 5_655 .
F23 P2 F21 91.0(3) . .
F22 P2 F21 88.7(2) 5_655 .
F22 P2 F21 91.3(2) . .
F21 P2 F21 180.0(3) 5_655 .
F34 P3 F34 177.2(6) . 2_655
F34 P3 F32 91.0(3) . 2_655
F34 P3 F32 88.9(3) 2_655 2_655
F34 P3 F32 88.9(3) . .
F34 P3 F32 91.0(3) 2_655 .
F32 P3 F32 178.9(4) 2_655 .
F34 P3 F33 88.6(3) . .
F34 P3 F33 88.6(3) 2_655 .
F32 P3 F33 89.43(19) 2_655 .
F32 P3 F33 89.43(19) . .
F34 P3 F31 91.4(3) . .
F34 P3 F31 91.4(3) 2_655 .
F32 P3 F31 90.57(19) 2_655 .
F32 P3 F31 90.57(19) . .
F33 P3 F31 180.000(1) . .
C18 N1 C14 119.0(5) . .
C18 N1 Cu1 127.5(4) . .
C14 N1 Cu1 113.4(4) . .
C13 N2 C20 121.7(5) . .
C13 N2 Cu1 119.7(4) . .
C20 N2 Cu1 118.5(4) . .
C25 N3 C21 119.3(5) . .
C25 N3 Cu1 127.7(4) . .
C21 N3 Cu1 113.0(4) . .
C35 N4 C36 117.7(5) . .
C35 N4 Cu1 126.1(4) . .
C36 N4 Cu1 115.9(3) . .
C26 N5 C37 117.9(5) . .
C26 N5 Cu1 133.9(4) . .
C37 N5 Cu1 107.5(3) . .
C2 C1 C5 106.6(12) . .
C2 C1 Fe1 70.7(6) . .
C5 C1 Fe1 69.4(6) . .
C2 C1 H1 126.7 . .
C5 C1 H1 126.7 . .
Fe1 C1 H1 124.8 . .
C3 C2 C1 109.9(13) . .
C3 C2 Fe1 69.7(7) . .
C1 C2 Fe1 70.1(6) . .
C3 C2 H2 125.0 . .
C1 C2 H2 125.0 . .
Fe1 C2 H2 126.8 . .
C2 C3 C4 109.7(14) . .
C2 C3 Fe1 71.6(7) . .
C4 C3 Fe1 70.8(7) . .
C2 C3 H3 125.2 . .
C4 C3 H3 125.2 . .
Fe1 C3 H3 124.0 . .
C3 C4 C5 107.1(12) . .
C3 C4 Fe1 69.5(7) . .
C5 C4 Fe1 69.7(6) . .
C3 C4 H4 126.4 . .
C5 C4 H4 126.4 . .
Fe1 C4 H4 125.9 . .
C4 C5 C1 106.6(10) . .
C4 C5 Fe1 69.8(6) . .
C1 C5 Fe1 69.4(5) . .
C4 C5 H5 126.7 . .
C1 C5 H5 126.7 . .
Fe1 C5 H5 125.6 . .
C10 C6 C7 107.7(7) . .
C10 C6 Fe1 69.7(4) . .
C7 C6 Fe1 70.0(4) . .
C10 C6 H6 126.1 . .
C7 C6 H6 126.1 . .
Fe1 C6 H6 125.7 . .
C8 C7 C6 109.0(7) . .
C8 C7 Fe1 70.2(4) . .
C6 C7 Fe1 69.0(4) . .
C8 C7 H7 125.5 . .
C6 C7 H7 125.5 . .
Fe1 C7 H7 126.9 . .
C7 C8 C9 108.9(6) . .
C7 C8 Fe1 69.9(4) . .
C9 C8 Fe1 69.8(4) . .
C7 C8 H8 125.6 . .
C9 C8 H8 125.6 . .
Fe1 C8 H8 126.3 . .
C8 C9 C10 106.5(6) . .
C8 C9 Fe1 69.3(4) . .
C10 C9 Fe1 68.5(4) . .
C8 C9 H9 126.8 . .
C10 C9 H9 126.8 . .
Fe1 C9 H9 127.0 . .
C6 C10 C9 107.9(6) . .
C6 C10 C11 126.9(6) . .
C9 C10 C11 125.0(6) . .
C6 C10 Fe1 69.4(4) . .
C9 C10 Fe1 69.8(4) . .
C11 C10 Fe1 122.6(4) . .
C12 C11 C19 118.2(5) . .
C12 C11 C10 121.8(5) . .
C19 C11 C10 120.0(5) . .
C13 C12 C11 120.0(5) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
N2 C13 C12 120.3(5) . .
N2 C13 C14 112.7(5) . .
C12 C13 C14 127.0(5) . .
N1 C14 C15 120.5(5) . .
N1 C14 C13 114.3(5) . .
C15 C14 C13 125.1(5) . .
C16 C15 C14 119.8(6) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C17 C16 C15 119.5(6) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 118.3(6) . .
C16 C17 H17 120.9 . .
C18 C17 H17 120.9 . .
N1 C18 C17 122.9(6) . .
N1 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
C20 C19 C11 119.4(5) . .
C20 C19 H19 120.3 . .
C11 C19 H19 120.3 . .
N2 C20 C19 120.3(5) . .
N2 C20 C21 112.3(5) . .
C19 C20 C21 127.2(5) . .
N3 C21 C22 121.1(5) . .
N3 C21 C20 114.7(5) . .
C22 C21 C20 124.1(5) . .
C23 C22 C21 119.3(6) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 119.9(6) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 118.1(6) . .
C25 C24 H24 120.9 . .
C23 C24 H24 120.9 . .
N3 C25 C24 122.1(6) . .
N3 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
N5 C26 C27 123.1(6) . .
N5 C26 H26 118.4 . .
C27 C26 H26 118.4 . .
C28 C27 C26 119.7(6) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 119.4(6) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C37 C29 C28 117.3(5) . .
C37 C29 C30 118.8(6) . .
C28 C29 C30 123.9(6) . .
C31 C30 C29 120.6(6) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 122.1(6) . .
C30 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C36 C32 C33 117.1(6) . .
C36 C32 C31 119.3(5) . .
C33 C32 C31 123.7(6) . .
C34 C33 C32 120.2(6) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 119.4(6) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
N4 C35 C34 123.0(6) . .
N4 C35 H35 118.5 . .
C34 C35 H35 118.5 . .
N4 C36 C32 122.5(5) . .
N4 C36 C37 118.3(5) . .
C32 C36 C37 119.2(5) . .
N5 C37 C29 122.6(5) . .
N5 C37 C36 117.4(5) . .
C29 C37 C36 120.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.906(4) .
Cu1 N4 1.980(4) .
Cu1 N3 2.034(4) .
Cu1 N1 2.045(5) .
Cu1 N5 2.249(5) .
Fe1 C3 1.995(11) .
Fe1 C5 2.010(8) .
Fe1 C1 2.010(9) .
Fe1 C4 2.012(10) .
Fe1 C6 2.016(7) .
Fe1 C2 2.019(10) .
Fe1 C10 2.020(6) .
Fe1 C7 2.029(7) .
Fe1 C8 2.032(7) .
Fe1 C9 2.038(7) .
P1 F16 1.464(6) .
P1 F15 1.474(6) .
P1 F11 1.518(6) .
P1 F13 1.531(7) .
P1 F14 1.542(6) .
P1 F12 1.553(7) .
P2 F23 1.561(5) 5_655
P2 F23 1.561(5) .
P2 F22 1.566(5) 5_655
P2 F22 1.566(5) .
P2 F21 1.570(4) 5_655
P2 F21 1.570(4) .
P3 F34 1.547(6) .
P3 F34 1.547(6) 2_655
P3 F32 1.570(4) 2_655
P3 F32 1.570(4) .
P3 F33 1.570(7) .
P3 F31 1.592(6) .
N1 C18 1.335(7) .
N1 C14 1.345(7) .
N2 C13 1.331(7) .
N2 C20 1.346(7) .
N3 C25 1.329(7) .
N3 C21 1.343(7) .
N4 C35 1.328(7) .
N4 C36 1.362(7) .
N5 C26 1.311(7) .
N5 C37 1.364(7) .
C1 C2 1.351(16) .
C1 C5 1.413(15) .
C1 H1 0.9300 .
C2 C3 1.329(18) .
C2 H2 0.9300 .
C3 C4 1.358(17) .
C3 H3 0.9300 .
C4 C5 1.390(16) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C10 1.410(9) .
C6 C7 1.417(9) .
C6 H6 0.9300 .
C7 C8 1.385(10) .
C7 H7 0.9300 .
C8 C9 1.425(9) .
C8 H8 0.9300 .
C9 C10 1.443(8) .
C9 H9 0.9300 .
C10 C11 1.464(8) .
C11 C12 1.392(8) .
C11 C19 1.401(8) .
C12 C13 1.376(7) .
C12 H12 0.9300 .
C13 C14 1.467(8) .
C14 C15 1.382(8) .
C15 C16 1.371(9) .
C15 H15 0.9300 .
C16 C17 1.370(9) .
C16 H16 0.9300 .
C17 C18 1.371(8) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.376(7) .
C19 H19 0.9300 .
C20 C21 1.474(7) .
C21 C22 1.375(8) .
C22 C23 1.360(8) .
C22 H22 0.9300 .
C23 C24 1.378(9) .
C23 H23 0.9300 .
C24 C25 1.376(8) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.393(9) .
C26 H26 0.9300 .
C27 C28 1.352(9) .
C27 H27 0.9300 .
C28 C29 1.405(8) .
C28 H28 0.9300 .
C29 C37 1.399(8) .
C29 C30 1.431(8) .
C30 C31 1.331(9) .
C30 H30 0.9300 .
C31 C32 1.411(8) .
C31 H31 0.9300 .
C32 C36 1.396(7) .
C32 C33 1.402(8) .
C33 C34 1.345(9) .
C33 H33 0.9300 .
C34 C35 1.386(8) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.430(7) .
