#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301704.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_4301704
loop_
_publ_author_name
'Pierre Braunstein'
'Denis Bubrin'
'Biprajit Sarkar'
_publ_contact_author_address
;

Institut Le Bel, rue Blaise Pascal, 67000 STRASBOURG, FRANCE

;
_publ_contact_author_email       braunst@chimie.u-strasbg.fr
_publ_contact_author_fax         0390241322
_publ_contact_author_name
;

Pierre Braunstein

;
_publ_contact_author_phone       0390241308
_publ_section_title
;
Synthesis of Bis(phosphinoferrocenyl) Copper Complexes from Zwitterionic
Quinonoid Ligands and Their Structural and Redox Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2534
_journal_page_last               2540
_journal_paper_doi               10.1021/ic802042w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C96 H98 Cu2 Fe2 N4 O4 P4'
_chemical_formula_sum            'C96 H98 Cu2 Fe2 N4 O4 P4'
_chemical_formula_weight         1734.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.344(4)
_cell_length_b                   23.552(11)
_cell_length_c                   15.910(7)
_cell_measurement_temperature    173(2)
_cell_volume                     4206(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  SiemensP4
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.2590
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8672
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.714
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8247
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.717
_refine_ls_R_factor_all          0.1983
_refine_ls_R_factor_gt           0.0782
_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)+(0.1108P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                2528
_reflns_number_total             8247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802042w_si_002.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu -0.19035(10) -0.78330(4) 0.19405(7) 0.0498(3) Uani 1 1 d . . .
Fe Fe -0.38359(13) -0.91392(6) 0.27187(8) 0.0551(4) Uani 1 1 d . . .
P1 P -0.2902(2) -0.77927(9) 0.30704(14) 0.0440(6) Uani 1 1 d . . .
O1 O -0.2529(5) -0.7123(2) 0.1230(3) 0.0498(15) Uani 1 1 d . . .
N1 N -0.0386(7) -0.7406(3) 0.1905(5) 0.060(2) Uani 1 1 d . . .
C1 C -0.1703(8) -0.6764(3) 0.1145(5) 0.044(2) Uani 1 1 d . . .
P2 P -0.2051(2) -0.86904(9) 0.13171(14) 0.0514(7) Uani 1 1 d . . .
C2 C -0.1912(8) -0.6239(3) 0.0754(5) 0.046(2) Uani 1 1 d . . .
H2A H -0.2711 -0.6125 0.0570 0.056 Uiso 1 1 calc R . .
O2 O -0.1124(5) -0.5405(2) 0.0245(3) 0.0487(15) Uani 1 1 d . . .
N2 N 0.1113(7) -0.5679(3) 0.0781(5) 0.058(2) Uani 1 1 d . . .
H2B H 0.0883 -0.5369 0.0493 0.070 Uiso 1 1 calc R . .
C3 C -0.0973(8) -0.5868(3) 0.0620(5) 0.039(2) Uani 1 1 d . . .
C4 C 0.0273(8) -0.6054(4) 0.0947(5) 0.050(2) Uani 1 1 d . . .
C5 C 0.0497(8) -0.6553(4) 0.1349(7) 0.066(3) Uani 1 1 d . . .
H5A H 0.1298 -0.6659 0.1544 0.080 Uiso 1 1 calc R . .
C6 C -0.0449(9) -0.6927(4) 0.1490(6) 0.057(3) Uani 1 1 d . . .
C11 C -0.2059(8) -0.7858(4) 0.4131(5) 0.047(2) Uani 1 1 d . . .
C12 C -0.2443(8) -0.7632(5) 0.4846(6) 0.081(4) Uani 1 1 d . . .
H12O H -0.3195 -0.7449 0.4807 0.097 Uiso 1 1 calc R . .
C13 C -0.1695(11) -0.7679(6) 0.5638(6) 0.093(4) Uani 1 1 d . . .
H13A H -0.1951 -0.7528 0.6135 0.112 Uiso 1 1 calc R . .
C14 C -0.0594(9) -0.7942(5) 0.5694(8) 0.073(3) Uani 1 1 d . . .
H14A H -0.0102 -0.7984 0.6227 0.087 Uiso 1 1 calc R . .
C15 C -0.0227(10) -0.8143(4) 0.4958(8) 0.077(3) Uani 1 1 d . . .
H15A H 0.0540 -0.8309 0.4982 0.093 Uiso 1 1 calc R . .
C16 C -0.0932(8) -0.8107(4) 0.4218(7) 0.060(3) Uani 1 1 d . . .
H16A H -0.0659 -0.8257 0.3727 0.072 Uiso 1 1 calc R . .
C21 C -0.0665(9) -0.8958(4) 0.1006(5) 0.054(3) Uani 1 1 d . . .
C22 C -0.0203(13) -0.9485(5) 0.1200(9) 0.119(6) Uani 1 1 d . . .
H22A H -0.0636 -0.9745 0.1495 0.143 Uiso 1 1 calc R . .
C23 C 0.0868(14) -0.9649(6) 0.0981(12) 0.159(8) Uani 1 1 d . . .
H23A H 0.1173 -1.0013 0.1156 0.191 Uiso 1 1 calc R . .
C24 C 0.1494(11) -0.9325(6) 0.0537(8) 0.101(4) Uani 1 1 d . . .
H24A H 0.2227 -0.9452 0.0380 0.121 Uiso 1 1 calc R . .
C25 C 0.1054(11) -0.8807(5) 0.0314(7) 0.097(4) Uani 1 1 d . . .
H25A H 0.1488 -0.8556 0.0005 0.116 Uiso 1 1 calc R . .
C26 C -0.0040(10) -0.8639(5) 0.0534(7) 0.093(4) Uani 1 1 d . . .
H26A H -0.0354 -0.8280 0.0341 0.111 Uiso 1 1 calc R . .
C31 C -0.3681(10) -0.7110(5) 0.3101(5) 0.066(3) Uani 1 1 d . . .
C32 C -0.3115(13) -0.6614(4) 0.2976(7) 0.096(5) Uani 1 1 d . . .
H32A H -0.2297 -0.6625 0.2907 0.115 Uiso 1 1 calc R . .
C33 C -0.3696(19) -0.6088(5) 0.2947(9) 0.132(7) Uani 1 1 d . . .
H33A H -0.3287 -0.5748 0.2850 0.158 Uiso 1 1 calc R . .
C34 C -0.482(2) -0.6078(10) 0.3056(14) 0.182(13) Uani 1 1 d . . .
H34A H -0.5206 -0.5720 0.3062 0.219 Uiso 1 1 calc R . .
C35 C -0.5457(16) -0.6540(8) 0.3157(12) 0.154(9) Uani 1 1 d . . .
H35A H -0.6284 -0.6519 0.3196 0.184 Uiso 1 1 calc R . .
C36 C -0.4848(12) -0.7066(6) 0.3204(8) 0.123(6) Uani 1 1 d . . .
H36A H -0.5270 -0.7401 0.3312 0.148 Uiso 1 1 calc R . .
C41 C -0.3104(9) -0.8763(3) 0.0341(5) 0.055(3) Uani 1 1 d . . .
C42 C -0.3082(10) -0.9220(4) -0.0218(7) 0.076(3) Uani 1 1 d . . .
H42A H -0.2507 -0.9512 -0.0087 0.091 Uiso 1 1 calc R . .
C43 C -0.3863(14) -0.9252(5) -0.0937(7) 0.102(4) Uani 1 1 d . . .
H43A H -0.3771 -0.9540 -0.1341 0.122 Uiso 1 1 calc R . .
C44 C -0.4805(15) -0.8871(5) -0.1096(8) 0.123(5) Uani 1 1 d . . .
H44A H -0.5385 -0.8915 -0.1586 0.147 Uiso 1 1 calc R . .
C45 C -0.4894(14) -0.8429(5) -0.0543(8) 0.117(5) Uani 1 1 d . . .
H45A H -0.5552 -0.8175 -0.0636 0.140 Uiso 1 1 calc R . .
C46 C -0.4001(12) -0.8355(4) 0.0162(6) 0.094(4) Uani 1 1 d . . .
H46A H -0.4009 -0.8030 0.0515 0.113 Uiso 1 1 calc R . .
C51 C -0.4046(8) -0.8314(4) 0.3067(5) 0.051(2) Uani 1 1 d . . .
C52 C -0.4849(8) -0.8463(4) 0.2326(6) 0.063(3) Uani 1 1 d . . .
H52A H -0.4887 -0.8276 0.1758 0.075 Uiso 1 1 calc R . .
C53 C -0.5604(9) -0.8909(5) 0.2522(6) 0.075(3) Uani 1 1 d . . .
H53A H -0.6261 -0.9094 0.2129 0.090 Uiso 1 1 calc R . .
C54 C -0.5213(9) -0.9051(5) 0.3404(7) 0.089(4) Uani 1 1 d . . .
H54A H -0.5550 -0.9357 0.3734 0.106 Uiso 1 1 calc R . .
C55 C -0.4308(8) -0.8676(5) 0.3716(5) 0.062(3) Uani 1 1 d . . .
H55A H -0.3869 -0.8681 0.4308 0.075 Uiso 1 1 calc R . .
C61 C -0.2531(9) -0.9246(3) 0.1970(5) 0.053(2) Uani 1 1 d . . .
C62 C -0.2066(8) -0.9351(3) 0.2841(5) 0.049(2) Uani 1 1 d . . .
H62A H -0.1406 -0.9131 0.3178 0.059 Uiso 1 1 calc R . .
C63 C -0.2718(10) -0.9779(4) 0.3166(6) 0.075(3) Uani 1 1 d . . .
H63A H -0.2586 -0.9924 0.3764 0.090 Uiso 1 1 calc R . .
C64 C -0.3577(11) -0.9987(4) 0.2499(7) 0.082(4) Uani 1 1 d . . .
H64A H -0.4162 -1.0299 0.2544 0.098 Uiso 1 1 calc R . .
C65 C -0.3473(10) -0.9663(4) 0.1762(6) 0.068(3) Uani 1 1 d . . .
H65A H -0.3978 -0.9708 0.1196 0.081 Uiso 1 1 calc R . .
C111 C 0.0728(11) -0.7678(5) 0.2145(7) 0.104(4) Uiso 1 1 d D . .
H11J H 0.1250 -0.7608 0.1708 0.125 Uiso 1 1 calc R . .
H11K H 0.0607 -0.8093 0.2183 0.125 Uiso 1 1 calc R . .
C112 C 0.1324(12) -0.7456(6) 0.2995(7) 0.120(5) Uiso 1 1 d D . .
H11D H 0.0723 -0.7402 0.3381 0.144 Uiso 1 1 calc R . .
H11E H 0.1704 -0.7085 0.2918 0.144 Uiso 1 1 calc R . .
C113 C 0.2268(14) -0.7886(7) 0.3381(9) 0.171(7) Uiso 1 1 d D . .
H11A H 0.1886 -0.8244 0.3527 0.205 Uiso 1 1 calc R . .
H11B H 0.2828 -0.7972 0.2976 0.205 Uiso 1 1 calc R . .
C114 C 0.2923(14) -0.7603(7) 0.4182(10) 0.159(6) Uiso 1 1 d D . .
H11G H 0.3557 -0.7855 0.4448 0.238 Uiso 1 1 calc R . .
H11H H 0.2359 -0.7529 0.4582 0.238 Uiso 1 1 calc R . .
H11I H 0.3271 -0.7243 0.4029 0.238 Uiso 1 1 calc R . .
C211 C 0.2404(11) -0.5767(5) 0.1064(12) 0.156(8) Uani 1 1 d D B .
H12P H 0.2675 -0.6071 0.0707 0.187 Uiso 1 1 calc R . .
H12Q H 0.2497 -0.5913 0.1653 0.187 Uiso 1 1 calc R . .
C212 C 0.324(2) -0.5272(10) 0.1050(18) 0.338(16) Uiso 1 1 d D . .
H12K H 0.3378 -0.5087 0.1615 0.406 Uiso 0.40 1 calc PR A 1
H12L H 0.2895 -0.4988 0.0625 0.406 Uiso 0.40 1 calc PR A 1
H12M H 0.3130 -0.5043 0.0523 0.406 Uiso 0.60 1 d PR A 2
H12N H 0.4069 -0.5416 0.1144 0.406 Uiso 0.60 1 d PR A 2
C215 C 0.440(2) -0.5496(15) 0.082(2) 0.165(17) Uiso 0.40 1 d PD B 1
H12A H 0.4269 -0.5876 0.0560 0.199 Uiso 0.40 1 calc PR B 1
H12B H 0.4988 -0.5534 0.1343 0.199 Uiso 0.40 1 calc PR B 1
C216 C 0.488(3) -0.5097(16) 0.021(2) 0.118(12) Uiso 0.40 1 d PD B 1
H12C H 0.5662 -0.5229 0.0105 0.178 Uiso 0.40 1 calc PR B 1
H12D H 0.4946 -0.4714 0.0453 0.178 Uiso 0.40 1 calc PR B 1
H12E H 0.4330 -0.5090 -0.0328 0.178 Uiso 0.40 1 calc PR B 1
C213 C 0.306(3) -0.4924(10) 0.1821(15) 0.189(13) Uiso 0.60 1 d PD B 2
H12F H 0.2222 -0.4950 0.1922 0.227 Uiso 0.60 1 calc PR B 2
H12G H 0.3580 -0.5068 0.2330 0.227 Uiso 0.60 1 calc PR B 2
C214 C 0.337(3) -0.4315(11) 0.165(2) 0.233(17) Uiso 0.60 1 d PD B 2
H12H H 0.3297 -0.4084 0.2154 0.350 Uiso 0.60 1 calc PR B 2
H12I H 0.2827 -0.4171 0.1164 0.350 Uiso 0.60 1 calc PR B 2
H12J H 0.4192 -0.4295 0.1529 0.350 Uiso 0.60 1 calc PR 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'
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
_geom_angle_publ_flag
N1 Cu O1 78.9(3) . . ?
N1 Cu P2 116.6(2) . . ?
O1 Cu P2 118.95(17) . . ?
N1 Cu P1 122.3(2) . . ?
O1 Cu P1 103.14(17) . . ?
P2 Cu P1 112.02(9) . . ?
C52 Fe C63 175.5(4) . . ?
C52 Fe C54 68.8(4) . . ?
C63 Fe C54 112.1(4) . . ?
C52 Fe C51 41.2(3) . . ?
C63 Fe C51 134.6(4) . . ?
C54 Fe C51 68.3(4) . . ?
C52 Fe C61 110.2(4) . . ?
C63 Fe C61 69.2(4) . . ?
C54 Fe C61 176.4(4) . . ?
C51 Fe C61 113.4(3) . . ?
C52 Fe C65 114.5(4) . . ?
C63 Fe C65 68.3(4) . . ?
C54 Fe C65 135.3(4) . . ?
C51 Fe C65 144.9(3) . . ?
C61 Fe C65 41.6(3) . . ?
C52 Fe C62 136.9(4) . . ?
C63 Fe C62 39.9(3) . . ?
C54 Fe C62 142.1(4) . . ?
C51 Fe C62 110.9(3) . . ?
C61 Fe C62 40.9(3) . . ?
C65 Fe C62 68.0(4) . . ?
C52 Fe C64 143.7(4) . . ?
C63 Fe C64 40.6(4) . . ?
C54 Fe C64 109.2(5) . . ?
C51 Fe C64 174.1(4) . . ?
C61 Fe C64 69.4(3) . . ?
C65 Fe C64 40.5(3) . . ?
C62 Fe C64 67.6(4) . . ?
C52 Fe C53 40.8(4) . . ?
C63 Fe C53 142.6(4) . . ?
C54 Fe C53 41.4(4) . . ?
C51 Fe C53 69.0(4) . . ?
C61 Fe C53 135.7(4) . . ?
C65 Fe C53 110.0(4) . . ?
C62 Fe C53 176.5(4) . . ?
C64 Fe C53 112.9(5) . . ?
C52 Fe C55 67.6(4) . . ?
C63 Fe C55 110.0(4) . . ?
C54 Fe C55 39.6(4) . . ?
C51 Fe C55 40.0(3) . . ?
C61 Fe C55 143.6(4) . . ?
C65 Fe C55 174.3(4) . . ?
C62 Fe C55 114.6(4) . . ?
C64 Fe C55 134.8(4) . . ?
C53 Fe C55 67.7(4) . . ?
C51 P1 C11 103.2(4) . . ?
C51 P1 C31 104.4(5) . . ?
C11 P1 C31 103.8(4) . . ?
C51 P1 Cu 114.6(3) . . ?
C11 P1 Cu 118.5(3) . . ?
C31 P1 Cu 110.8(4) . . ?
C1 O1 Cu 112.9(5) . . ?
C6 N1 C111 120.5(9) . . ?
C6 N1 Cu 117.7(7) . . ?
C111 N1 Cu 120.1(7) . . ?
O1 C1 C2 123.6(8) . . ?
O1 C1 C6 117.4(7) . . ?
C2 C1 C6 119.0(8) . . ?
C61 P2 C41 102.0(4) . . ?
C61 P2 C21 104.4(4) . . ?
C41 P2 C21 102.7(4) . . ?
C61 P2 Cu 114.1(3) . . ?
C41 P2 Cu 117.3(3) . . ?
C21 P2 Cu 114.7(3) . . ?
C1 C2 C3 122.2(8) . . ?
C4 N2 C211 122.7(8) . . ?
O2 C3 C2 124.0(8) . . ?
O2 C3 C4 118.7(7) . . ?
C2 C3 C4 117.3(7) . . ?
C5 C4 N2 125.0(9) . . ?
C5 C4 C3 121.6(8) . . ?
N2 C4 C3 113.3(7) . . ?
C4 C5 C6 121.2(9) . . ?
N1 C6 C5 128.7(9) . . ?
N1 C6 C1 112.8(8) . . ?
C5 C6 C1 118.5(8) . . ?
C12 C11 C16 118.3(9) . . ?
C12 C11 P1 123.0(7) . . ?
C16 C11 P1 118.5(7) . . ?
C11 C12 C13 118.8(9) . . ?
C14 C13 C12 120.6(10) . . ?
C15 C14 C13 118.6(10) . . ?
C16 C15 C14 120.9(11) . . ?
C15 C16 C11 122.7(10) . . ?
C26 C21 C22 114.9(9) . . ?
C26 C21 P2 120.3(7) . . ?
C22 C21 P2 124.8(7) . . ?
C21 C22 C23 121.7(11) . . ?
C24 C23 C22 122.8(12) . . ?
C23 C24 C25 117.3(11) . . ?
C24 C25 C26 120.0(11) . . ?
C21 C26 C25 123.0(10) . . ?
C36 C31 C32 116.1(11) . . ?
C36 C31 P1 123.3(11) . . ?
C32 C31 P1 120.5(9) . . ?
C31 C32 C33 122.3(15) . . ?
C34 C33 C32 118.3(18) . . ?
C33 C34 C35 124(2) . . ?
C34 C35 C36 117.1(18) . . ?
C31 C36 C35 122.4(16) . . ?
C42 C41 C46 118.6(10) . . ?
C42 C41 P2 122.9(8) . . ?
C46 C41 P2 118.4(7) . . ?
C43 C42 C41 121.0(10) . . ?
C42 C43 C44 120.9(10) . . ?
C45 C44 C43 119.9(12) . . ?
C44 C45 C46 119.4(12) . . ?
C41 C46 C45 119.7(10) . . ?
C55 C51 C52 106.3(8) . . ?
C55 C51 P1 130.3(7) . . ?
C52 C51 P1 123.3(7) . . ?
C55 C51 Fe 70.6(5) . . ?
C52 C51 Fe 68.1(5) . . ?
P1 C51 Fe 122.8(4) . . ?
C53 C52 C51 109.5(9) . . ?
C53 C52 Fe 71.4(6) . . ?
C51 C52 Fe 70.7(5) . . ?
C52 C53 C54 105.9(9) . . ?
C52 C53 Fe 67.8(5) . . ?
C54 C53 Fe 68.7(6) . . ?
C55 C54 C53 107.9(9) . . ?
C55 C54 Fe 70.9(5) . . ?
C53 C54 Fe 70.0(6) . . ?
C54 C55 C51 110.3(8) . . ?
C54 C55 Fe 69.5(6) . . ?
C51 C55 Fe 69.4(5) . . ?
C62 C61 C65 105.0(7) . . ?
C62 C61 P2 125.7(7) . . ?
C65 C61 P2 129.2(7) . . ?
C62 C61 Fe 69.7(5) . . ?
C65 C61 Fe 69.2(5) . . ?
P2 C61 Fe 123.4(4) . . ?
C63 C62 C61 110.1(9) . . ?
C63 C62 Fe 69.3(6) . . ?
C61 C62 Fe 69.4(5) . . ?
C62 C63 C64 108.4(8) . . ?
C62 C63 Fe 70.7(5) . . ?
C64 C63 Fe 70.6(6) . . ?
C65 C64 C63 107.6(8) . . ?
C65 C64 Fe 69.5(5) . . ?
C63 C64 Fe 68.8(6) . . ?
C64 C65 C61 108.8(9) . . ?
C64 C65 Fe 70.1(6) . . ?
C61 C65 Fe 69.1(5) . . ?
N1 C111 C112 110.4(10) . . ?
C111 C112 C113 108.9(12) . . ?
C114 C113 C112 105.8(14) . . ?
N2 C211 C212 118.9(14) . . ?
C211 C212 C215 107.8(18) . . ?
C211 C212 C213 104.4(17) . . ?
C215 C212 C213 128(3) . . ?
C212 C215 C216 110(2) . . ?
C214 C213 C212 108(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N1 2.001(8) . ?
Cu O1 2.084(5) . ?
Cu P2 2.245(3) . ?
Cu P1 2.261(2) . ?
Fe C52 2.010(10) . ?
Fe C63 2.032(10) . ?
Fe C54 2.040(10) . ?
Fe C51 2.044(9) . ?
Fe C61 2.046(9) . ?
Fe C65 2.047(9) . ?
Fe C62 2.050(9) . ?
Fe C64 2.055(10) . ?
Fe C53 2.058(10) . ?
Fe C55 2.059(9) . ?
P1 C51 1.786(9) . ?
P1 C11 1.821(9) . ?
P1 C31 1.839(9) . ?
O1 C1 1.284(9) . ?
N1 C6 1.304(10) . ?
N1 C111 1.420(12) . ?
C1 C2 1.388(10) . ?
C1 C6 1.498(12) . ?
P2 C61 1.803(8) . ?
P2 C41 1.824(10) . ?
P2 C21 1.828(9) . ?
C2 C3 1.417(10) . ?
O2 C3 1.243(8) . ?
N2 C4 1.355(10) . ?
N2 C211 1.483(13) . ?
C3 C4 1.499(11) . ?
C4 C5 1.343(11) . ?
C5 C6 1.432(12) . ?
C11 C12 1.381(12) . ?
C11 C16 1.396(11) . ?
C12 C13 1.418(13) . ?
C13 C14 1.386(14) . ?
C14 C15 1.382(14) . ?
C15 C16 1.326(13) . ?
C21 C26 1.338(12) . ?
C21 C22 1.365(12) . ?
C22 C23 1.367(15) . ?
C23 C24 1.315(15) . ?
C24 C25 1.347(14) . ?
C25 C26 1.395(13) . ?
C31 C36 1.362(15) . ?
C31 C32 1.362(15) . ?
C32 C33 1.400(15) . ?
C33 C34 1.32(2) . ?
C34 C35 1.33(3) . ?
C35 C36 1.415(18) . ?
C41 C42 1.399(12) . ?
C41 C46 1.399(13) . ?
C42 C43 1.344(15) . ?
C43 C44 1.391(16) . ?
C44 C45 1.377(15) . ?
C45 C46 1.409(16) . ?
C51 C55 1.404(11) . ?
C51 C52 1.425(12) . ?
C52 C53 1.419(13) . ?
C53 C54 1.447(13) . ?
C54 C55 1.390(13) . ?
C61 C62 1.431(11) . ?
C61 C65 1.454(12) . ?
C62 C63 1.394(11) . ?
C63 C64 1.420(13) . ?
C64 C65 1.418(12) . ?
C111 C112 1.515(10) . ?
C112 C113 1.535(10) . ?
C113 C114 1.531(10) . ?
C211 C212 1.506(14) . ?
C212 C215 1.509(14) . ?
C212 C213 1.513(14) . ?
C215 C216 1.509(14) . ?
C213 C214 1.510(14) . ?
