#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324936.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_4324936
loop_
_publ_author_name
'Martin Jarenmark'
'Matti Haukka'
'Serhiy Demeshko'
'Felix Tuczek'
'Luca Zuppiroli'
'Franc Meyer'
'Ebbe Nordlander'
_publ_section_title
;
 Synthesis, Characterization, and Reactivity Studies of Heterodinuclear
 Complexes Modeling Active Sites in Purple Acid Phospatases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3866
_journal_page_last               3887
_journal_paper_doi               10.1021/ic1020324
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C56 H66 Cu2 Fe2 N8 O11, 2(F6 P), 4(C H4 O)'
_chemical_formula_sum            'C60 H82 Cu2 F12 Fe2 N8 O15 P2'
_chemical_formula_weight         1684.06
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.126(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4979(6)
_cell_length_b                   22.0221(12)
_cell_length_c                   12.9244(4)
_cell_measurement_reflns_used    10695
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     3464.2(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1e (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27601
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_correction_T_min  0.8521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Xprep in Shelxtl v.6.14-1 (Sheldrick, 2005)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0515
_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)+(0.0611P)²+5.1025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                4249
_reflns_number_total             6330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1020324_si_002_1.cif
_cod_data_source_block           mj2074d
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4324936
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
Cu1 Cu 0.63653(4) -0.07074(3) 0.34500(4) 0.02091(16) Uani 1 1 d .
Fe1 Fe 0.40990(5) -0.00152(3) 0.37045(5) 0.01916(18) Uani 1 1 d .
P1 P 0.96808(12) 0.14846(7) 0.01754(11) 0.0332(3) Uani 1 1 d .
F1 F 1.0169(3) 0.08152(15) 0.0203(3) 0.0493(9) Uani 1 1 d .
F2 F 0.9207(3) 0.21586(16) 0.0163(3) 0.0559(10) Uani 1 1 d .
F3 F 0.9914(4) 0.14753(18) 0.1436(2) 0.0660(11) Uani 1 1 d .
F4 F 0.8488(3) 0.12079(17) 0.0088(3) 0.0572(10) Uani 1 1 d .
F5 F 0.9470(3) 0.14900(16) -0.1091(2) 0.0518(9) Uani 1 1 d .
F6 F 1.0887(3) 0.17605(17) 0.0237(3) 0.0604(10) Uani 1 1 d .
O1 O 0.5218(2) -0.01651(14) 0.2797(2) 0.0213(7) Uani 1 1 d .
O2 O 0.3778(2) -0.09326(15) 0.3445(2) 0.0249(7) Uani 1 1 d .
O3 O 0.5366(3) -0.13849(15) 0.3382(2) 0.0283(8) Uani 1 1 d .
O6 O 0.2642(2) -0.00148(15) 0.4100(2) 0.0263(8) Uani 1 1 d .
O7 O 0.1040(3) -0.05014(17) 0.3637(3) 0.0328(8) Uani 1 1 d .
O8 O 0.5000 0.0000 0.5000 0.0266(11) Uani 1 2 d S
O9 O 0.1938(5) -0.1463(3) 0.5110(4) 0.0870(17) Uani 1 1 d .
H9O H 0.1639 -0.1132 0.4618 0.131 Uiso 1 1 d R
O10 O 0.6303(6) -0.2350(3) 0.2260(5) 0.109(2) Uani 1 1 d .
H10O H 0.5963 -0.2057 0.2658 0.164 Uiso 1 1 d R
N1 N 0.2877(3) 0.01619(19) 0.2160(3) 0.0240(9) Uani 1 1 d .
N2 N 0.4248(3) 0.09464(18) 0.3459(3) 0.0241(9) Uani 1 1 d .
N3 N 0.7604(3) -0.02180(19) 0.3097(3) 0.0225(9) Uani 1 1 d .
N4 N 0.7509(3) -0.11297(18) 0.4469(3) 0.0236(9) Uani 1 1 d .
C1 C 0.1925(4) -0.0221(3) 0.2238(4) 0.0313(12) Uani 1 1 d .
H1A H 0.2020 -0.0634 0.1971 0.038 Uiso 1 1 calc R
H1B H 0.1243 -0.0046 0.1798 0.038 Uiso 1 1 calc R
C2 C 0.1840(4) -0.0254(2) 0.3409(4) 0.0277(11) Uani 1 1 d .
C3 C 0.2560(4) 0.0811(2) 0.2142(4) 0.0316(12) Uani 1 1 d .
H3A H 0.1949 0.0859 0.2507 0.038 Uiso 1 1 calc R
H3B H 0.2295 0.0944 0.1396 0.038 Uiso 1 1 calc R
C4 C 0.3508(4) 0.1208(2) 0.2678(4) 0.0265(11) Uani 1 1 d .
C5 C 0.3587(5) 0.1806(3) 0.2405(4) 0.0393(14) Uani 1 1 d .
H5 H 0.3050 0.1982 0.1846 0.047 Uiso 1 1 calc R
C6 C 0.4456(6) 0.2147(3) 0.2953(4) 0.0503(17) Uani 1 1 d .
H6 H 0.4523 0.2563 0.2781 0.060 Uiso 1 1 calc R
C7 C 0.5235(5) 0.1875(3) 0.3762(4) 0.0422(15) Uani 1 1 d .
H7 H 0.5842 0.2102 0.4150 0.051 Uiso 1 1 calc R
C8 C 0.5112(4) 0.1279(2) 0.3987(4) 0.0291(12) Uani 1 1 d .
H8 H 0.5647 0.1091 0.4532 0.035 Uiso 1 1 calc R
C9 C 0.3316(4) 0.0009(2) 0.1207(3) 0.0246(11) Uani 1 1 d .
H9A H 0.2757 0.0112 0.0556 0.030 Uiso 1 1 calc R
H9B H 0.3453 -0.0434 0.1198 0.030 Uiso 1 1 calc R
C10 C 0.4365(4) 0.0344(2) 0.1201(3) 0.0230(11) Uani 1 1 d .
C11 C 0.4450(4) 0.0767(2) 0.0433(3) 0.0254(11) Uani 1 1 d .
H11 H 0.3816 0.0856 -0.0108 0.030 Uiso 1 1 calc R
C12 C 0.5424(4) 0.1068(2) 0.0420(4) 0.0272(11) Uani 1 1 d .
C13 C 0.5497(5) 0.1527(3) -0.0436(4) 0.0391(14) Uani 1 1 d .
H13A H 0.5003 0.1406 -0.1106 0.059 Uiso 1 1 calc R
H13B H 0.6253 0.1543 -0.0529 0.059 Uiso 1 1 calc R
H13C H 0.5282 0.1928 -0.0226 0.059 Uiso 1 1 calc R
C14 C 0.6340(4) 0.0935(2) 0.1224(4) 0.0266(11) Uani 1 1 d .
H14 H 0.7020 0.1127 0.1221 0.032 Uiso 1 1 calc R
C15 C 0.6283(4) 0.0528(2) 0.2029(3) 0.0216(10) Uani 1 1 d .
C16 C 0.5301(4) 0.0235(2) 0.2003(3) 0.0208(10) Uani 1 1 d .
C17 C 0.7243(4) 0.0433(2) 0.2968(3) 0.0235(10) Uani 1 1 d .
H17A H 0.7868 0.0687 0.2874 0.028 Uiso 1 1 calc R
H17B H 0.7031 0.0569 0.3624 0.028 Uiso 1 1 calc R
C18 C 0.4333(4) -0.1387(2) 0.3298(3) 0.0216(10) Uani 1 1 d .
C19 C 0.3748(4) -0.1975(2) 0.3034(4) 0.0329(12) Uani 1 1 d .
H19A H 0.3667 -0.2174 0.3690 0.049 Uiso 1 1 calc R
H19B H 0.4172 -0.2238 0.2663 0.049 Uiso 1 1 calc R
H19C H 0.3020 -0.1901 0.2576 0.049 Uiso 1 1 calc R
C22 C 0.7873(4) -0.0459(2) 0.2075(3) 0.0253(11) Uani 1 1 d .
H22 H 0.7185 -0.0423 0.1505 0.030 Uiso 1 1 calc R
C23 C 0.8749(4) -0.0084(3) 0.1714(4) 0.0321(12) Uani 1 1 d .
H23A H 0.9419 -0.0074 0.2281 0.048 Uiso 1 1 calc R
H23B H 0.8479 0.0331 0.1551 0.048 Uiso 1 1 calc R
H23C H 0.8912 -0.0269 0.1076 0.048 Uiso 1 1 calc R
C24 C 0.8169(5) -0.1124(3) 0.2159(4) 0.0379(13) Uani 1 1 d .
H24A H 0.8841 -0.1181 0.2712 0.057 Uiso 1 1 calc R
H24B H 0.8288 -0.1267 0.1477 0.057 Uiso 1 1 calc R
H24C H 0.7568 -0.1355 0.2344 0.057 Uiso 1 1 calc R
C25 C 0.8558(4) -0.0278(2) 0.4033(3) 0.0235(11) Uani 1 1 d .
H25A H 0.8564 0.0073 0.4514 0.028 Uiso 1 1 calc R
H25B H 0.9251 -0.0270 0.3784 0.028 Uiso 1 1 calc R
C26 C 0.8506(4) -0.0857(2) 0.4639(3) 0.0237(11) Uani 1 1 d .
C27 C 0.9391(4) -0.1090(3) 0.5360(4) 0.0326(12) Uani 1 1 d .
H27 H 1.0088 -0.0898 0.5467 0.039 Uiso 1 1 calc R
C28 C 0.9260(4) -0.1604(3) 0.5927(4) 0.0381(14) Uani 1 1 d .
H28 H 0.9863 -0.1765 0.6438 0.046 Uiso 1 1 calc R
C29 C 0.8244(4) -0.1883(3) 0.5745(4) 0.0341(13) Uani 1 1 d .
H29 H 0.8140 -0.2240 0.6121 0.041 Uiso 1 1 calc R
C30 C 0.7389(4) -0.1634(2) 0.5011(4) 0.0266(11) Uani 1 1 d .
H30 H 0.6690 -0.1825 0.4883 0.032 Uiso 1 1 calc R
C31 C 0.1446(9) -0.1957(5) 0.4525(11) 0.173(7) Uani 1 1 d .
H31A H 0.1715 -0.2333 0.4901 0.260 Uiso 1 1 calc R
H31B H 0.1628 -0.1956 0.3826 0.260 Uiso 1 1 calc R
H31C H 0.0647 -0.1931 0.4434 0.260 Uiso 1 1 calc R
C32 C 0.7168(8) -0.2745(5) 0.2752(7) 0.105(4) Uani 1 1 d .
H32A H 0.7856 -0.2612 0.2580 0.158 Uiso 1 1 calc R
H32B H 0.6999 -0.3160 0.2490 0.158 Uiso 1 1 calc R
H32C H 0.7247 -0.2736 0.3523 0.158 Uiso 1 1 calc R
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'
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_3
_geom_angle_publ_flag
O1 Cu1 O3 92.88(13) . yes
O1 Cu1 N4 163.85(14) . ?
O3 Cu1 N4 91.68(15) . ?
O1 Cu1 N3 95.92(14) . ?
O3 Cu1 N3 156.95(15) . ?
N4 Cu1 N3 85.73(15) . yes
O8 Fe1 O6 100.18(9) . yes
O8 Fe1 O1 99.92(9) . ?
O6 Fe1 O1 157.99(12) . ?
O8 Fe1 O2 103.10(9) . ?
O6 Fe1 O2 83.57(13) . ?
O1 Fe1 O2 83.22(12) . yes
O8 Fe1 N2 93.57(10) . ?
O6 Fe1 N2 98.72(14) . ?
O1 Fe1 N2 88.89(13) . ?
O2 Fe1 N2 162.54(13) . ?
O8 Fe1 N1 168.15(11) . ?
O6 Fe1 N1 75.69(13) . ?
O1 Fe1 N1 86.23(13) . ?
O2 Fe1 N1 87.60(14) . ?
N2 Fe1 N1 76.33(14) . yes
F3 P1 F4 91.1(2) . ?
F3 P1 F1 89.11(19) . ?
F4 P1 F1 89.7(2) . ?
F3 P1 F2 90.20(19) . ?
F4 P1 F2 90.9(2) . ?
F1 P1 F2 179.1(2) . ?
F3 P1 F5 178.9(2) . ?
F4 P1 F5 89.79(19) . ?
F1 P1 F5 90.19(19) . ?
F2 P1 F5 90.48(19) . ?
F3 P1 F6 90.1(2) . ?
F4 P1 F6 178.8(2) . ?
F1 P1 F6 89.9(2) . ?
F2 P1 F6 89.5(2) . ?
F5 P1 F6 89.0(2) . ?
C16 O1 Cu1 123.7(3) . ?
C16 O1 Fe1 120.1(3) . ?
Cu1 O1 Fe1 112.93(14) . yes
C18 O2 Fe1 135.1(3) . ?
C18 O3 Cu1 129.8(3) . ?
C2 O6 Fe1 115.6(3) . ?
Fe1 O8 Fe1 180.0 3_656 yes
C31 O9 H9O 99.9 . ?
C32 O10 H10O 123.0 . ?
C1 N1 C3 109.6(4) . ?
C1 N1 C9 112.2(4) . ?
C3 N1 C9 110.6(4) . ?
C1 N1 Fe1 103.5(3) . ?
C3 N1 Fe1 107.8(3) . ?
C9 N1 Fe1 112.9(3) . ?
C4 N2 C8 119.0(4) . ?
C4 N2 Fe1 117.8(3) . ?
C8 N2 Fe1 122.9(3) . ?
C25 N3 C17 109.7(3) . ?
C25 N3 C22 112.1(3) . ?
C17 N3 C22 110.8(3) . ?
C25 N3 Cu1 106.3(3) . ?
C17 N3 Cu1 107.9(3) . ?
C22 N3 Cu1 109.8(3) . ?
C30 N4 C26 119.4(4) . ?
C30 N4 Cu1 126.7(3) . ?
C26 N4 Cu1 113.8(3) . ?
N1 C1 C2 109.3(4) . ?
N1 C1 H1A 109.8 . ?
C2 C1 H1A 109.8 . ?
N1 C1 H1B 109.8 . ?
C2 C1 H1B 109.8 . ?
H1A C1 H1B 108.3 . ?
O7 C2 O6 124.0(4) . ?
O7 C2 C1 119.8(4) . ?
O6 C2 C1 116.2(4) . ?
N1 C3 C4 111.9(4) . ?
N1 C3 H3A 109.2 . ?
C4 C3 H3A 109.2 . ?
N1 C3 H3B 109.2 . ?
C4 C3 H3B 109.2 . ?
H3A C3 H3B 107.9 . ?
N2 C4 C5 122.0(5) . ?
N2 C4 C3 115.8(4) . ?
C5 C4 C3 122.2(5) . ?
C4 C5 C6 119.0(5) . ?
C4 C5 H5 120.5 . ?
C6 C5 H5 120.5 . ?
C5 C6 C7 119.2(5) . ?
C5 C6 H6 120.4 . ?
C7 C6 H6 120.4 . ?
C8 C7 C6 118.8(5) . ?
C8 C7 H7 120.6 . ?
C6 C7 H7 120.6 . ?
N2 C8 C7 122.0(5) . ?
N2 C8 H8 119.0 . ?
C7 C8 H8 119.0 . ?
N1 C9 C10 112.1(4) . ?
N1 C9 H9A 109.2 . ?
C10 C9 H9A 109.2 . ?
N1 C9 H9B 109.2 . ?
C10 C9 H9B 109.2 . ?
H9A C9 H9B 107.9 . ?
C11 C10 C16 117.4(4) . ?
C11 C10 C9 122.9(4) . ?
C16 C10 C9 119.6(4) . ?
C10 C11 C12 122.7(4) . ?
C10 C11 H11 118.6 . ?
C12 C11 H11 118.6 . ?
C11 C12 C14 117.7(4) . ?
C11 C12 C13 121.7(4) . ?
C14 C12 C13 120.6(5) . ?
C12 C13 H13A 109.5 . ?
C12 C13 H13B 109.5 . ?
H13A C13 H13B 109.5 . ?
C12 C13 H13C 109.5 . ?
H13A C13 H13C 109.5 . ?
H13B C13 H13C 109.5 . ?
C15 C14 C12 121.5(5) . ?
C15 C14 H14 119.3 . ?
C12 C14 H14 119.3 . ?
C16 C15 C14 118.7(4) . ?
C16 C15 C17 119.5(4) . ?
C14 C15 C17 121.6(4) . ?
O1 C16 C15 119.9(4) . ?
O1 C16 C10 118.2(4) . ?
C15 C16 C10 121.8(4) . ?
N3 C17 C15 112.6(4) . ?
N3 C17 H17A 109.1 . ?
C15 C17 H17A 109.1 . ?
N3 C17 H17B 109.1 . ?
C15 C17 H17B 109.1 . ?
H17A C17 H17B 107.8 . ?
O2 C18 O3 124.6(4) . ?
O2 C18 C19 118.0(4) . ?
O3 C18 C19 117.4(4) . ?
C18 C19 H19A 109.5 . ?
C18 C19 H19B 109.5 . ?
H19A C19 H19B 109.5 . ?
C18 C19 H19C 109.5 . ?
H19A C19 H19C 109.5 . ?
H19B C19 H19C 109.5 . ?
C24 C22 C23 111.4(4) . ?
C24 C22 N3 111.9(4) . ?
C23 C22 N3 112.9(4) . ?
C24 C22 H22 106.7 . ?
C23 C22 H22 106.7 . ?
N3 C22 H22 106.7 . ?
C22 C23 H23A 109.5 . ?
C22 C23 H23B 109.5 . ?
H23A C23 H23B 109.5 . ?
C22 C23 H23C 109.5 . ?
H23A C23 H23C 109.5 . ?
H23B C23 H23C 109.5 . ?
C22 C24 H24A 109.5 . ?
C22 C24 H24B 109.5 . ?
H24A C24 H24B 109.5 . ?
C22 C24 H24C 109.5 . ?
H24A C24 H24C 109.5 . ?
H24B C24 H24C 109.5 . ?
N3 C25 C26 111.9(4) . ?
N3 C25 H25A 109.2 . ?
C26 C25 H25A 109.2 . ?
N3 C25 H25B 109.2 . ?
C26 C25 H25B 109.2 . ?
H25A C25 H25B 107.9 . ?
N4 C26 C27 120.9(5) . ?
N4 C26 C25 116.0(4) . ?
C27 C26 C25 123.1(4) . ?
C26 C27 C28 119.6(5) . ?
C26 C27 H27 120.2 . ?
C28 C27 H27 120.2 . ?
C27 C28 C29 119.3(5) . ?
C27 C28 H28 120.4 . ?
C29 C28 H28 120.4 . ?
C30 C29 C28 118.9(5) . ?
C30 C29 H29 120.6 . ?
C28 C29 H29 120.6 . ?
N4 C30 C29 122.1(5) . ?
N4 C30 H30 119.0 . ?
C29 C30 H30 119.0 . ?
O9 C31 H31A 109.5 . ?
O9 C31 H31B 109.5 . ?
H31A C31 H31B 109.5 . ?
O9 C31 H31C 109.5 . ?
H31A C31 H31C 109.5 . ?
H31B C31 H31C 109.5 . ?
O10 C32 H32A 109.5 . ?
O10 C32 H32B 109.5 . ?
H32A C32 H32B 109.5 . ?
O10 C32 H32C 109.5 . ?
H32A C32 H32C 109.5 . ?
H32B C32 H32C 109.5 . ?
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
Cu1 O1 1.909(3) . yes
Cu1 O3 1.935(3) . yes
Cu1 N4 1.946(4) . yes
Cu1 N3 2.022(4) . yes
Fe1 O8 1.7934(6) . yes
Fe1 O6 2.000(3) . yes
Fe1 O1 2.047(3) . yes
Fe1 O2 2.072(3) . yes
Fe1 N2 2.156(4) . yes
Fe1 N1 2.255(4) . yes
P1 F3 1.588(3) . ?
P1 F4 1.591(4) . ?
P1 F1 1.593(3) . ?
P1 F2 1.597(4) . ?
P1 F5 1.598(3) . ?
P1 F6 1.610(4) . ?
O1 C16 1.373(5) . ?
O2 C18 1.256(6) . ?
O3 C18 1.271(5) . ?
O6 C2 1.294(6) . ?
O7 C2 1.231(6) . ?
O8 Fe1 1.7935(6) 3_656 yes
O9 C31 1.387(9) . ?
O9 H9O 0.9830 . ?
O10 C32 1.422(9) . ?
O10 H10O 0.9794 . ?
N1 C1 1.480(6) . ?
N1 C3 1.481(6) . ?
N1 C9 1.496(6) . ?
N2 C4 1.335(6) . ?
N2 C8 1.354(6) . ?
N3 C25 1.500(5) . ?
N3 C17 1.501(6) . ?
N3 C22 1.529(5) . ?
N4 C30 1.339(6) . ?
N4 C26 1.356(6) . ?
C1 C2 1.542(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.508(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.374(7) . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.506(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.383(7) . ?
C10 C16 1.397(6) . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 C14 1.392(7) . ?
C12 C13 1.516(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 C17 1.515(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.488(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 C24 1.507(7) . ?
C22 C23 1.527(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.505(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.374(7) . ?
C27 C28 1.380(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O9 H9O O7 0.98 1.91 2.897(7) 178.7 yes
O10 H10O O3 0.98 1.98 2.959(8) 172.9 yes
