#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:41:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179759 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005588.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_7005588
loop_
_publ_author_name
'Wei, Kai-Ju'
'Ni, Jia'
'Xie, Yong-Shu'
'Liu, Yangzhong'
'Liu, Qing-Liang'
_publ_section_title
;
 Self-assembled hetero-bimetallic coordination cage and cation-clusters
 with micro(2)-Cl bridging using a flexible two-arm ferrocene amide
 linker.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3390
_journal_page_last               3397
_journal_paper_doi               10.1039/b703363j
_journal_year                    2007
_chemical_formula_sum            'C92 H92 Cl4 Cu2 Fe4 N16 O30'
_chemical_formula_weight         2394.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4718(13)
_cell_length_b                   22.0788(16)
_cell_length_c                   51.605(4)
_cell_measurement_temperature    123(2)
_cell_volume                     19907(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            24984
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.7180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0578
_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)+(0.0906P)²+124.1694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                3569
_reflns_number_total             4396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703363j.txt
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        19907(2)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7005588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.6250 0.26976(3) 0.1250 0.0345(2) Uani 1 2 d S . .
Fe1 Fe 0.91813(4) 0.10538(3) 0.026737(12) 0.0361(2) Uani 1 1 d . . .
Cl1 Cl 0.8750 0.8750 0.06022(4) 0.0711(7) Uani 1 2 d S . .
Cl2 Cl 0.6250 0.1250 0.96454(4) 0.0917(10) Uani 1 2 d S . .
N1 N 0.7081(2) 0.16880(16) 0.03357(6) 0.0343(8) Uani 1 1 d . . .
H1A H 0.7055 0.1701 0.0169 0.041 Uiso 1 1 calc R . .
N2 N 0.6209(2) 0.25962(17) 0.08573(7) 0.0364(9) Uani 1 1 d . . .
N3 N 0.88846(16) 0.07637(12) 0.09455(5) 0.0437(10) Uani 1 1 d . . .
H3A H 0.8608 0.1068 0.0900 0.052 Uiso 1 1 calc R . .
N4 N 0.74145(16) -0.01157(12) 0.12700(5) 0.0375(9) Uani 1 1 d R . .
O1 O 0.7573(2) 0.11709(16) 0.06717(6) 0.0482(9) Uani 1 1 d . . .
O2 O 1.0080(2) 0.0366(2) 0.09170(9) 0.0811(14) Uani 1 1 d . . .
O3 O 0.6250 0.3688(2) 0.1250 0.0669(16) Uani 1 2 d S . .
H3B H 0.6307 0.3812 0.1399 0.100 Uiso 0.50 1 calc PR . .
O4 O 0.9024(3) 0.8270(2) 0.07478(9) 0.0830(14) Uani 1 1 d . . .
O5 O 0.8164(6) 0.8569(5) 0.0441(2) 0.259(7) Uani 1 1 d . . .
O6 O 0.6867(3) 0.1090(3) 0.94870(11) 0.112(2) Uani 1 1 d . . .
O7 O 0.6459(7) 0.1736(4) 0.98028(14) 0.213(5) Uani 1 1 d . . .
O8 O 0.6080(2) 0.44135(15) 0.08305(12) 0.137(3) Uani 1 1 d . . .
H8A H 0.5740 0.4631 0.0888 0.205 Uiso 1 1 calc R . .
C1 C 0.80355(17) 0.09303(14) 0.02522(6) 0.0342(10) Uani 1 1 d R . .
C2 C 0.83074(17) 0.11238(14) 0.00039(6) 0.0411(11) Uani 1 1 d R . .
H2 H 0.8152 0.1490 -0.0089 0.049 Uiso 1 1 calc R . .
C3 C 0.8844(3) 0.0685(2) -0.00818(10) 0.0513(13) Uani 1 1 d . . .
H3 H 0.9135 0.0704 -0.0244 0.062 Uiso 1 1 calc R . .
C4 C 0.8905(3) 0.0229(2) 0.01061(10) 0.0497(13) Uani 1 1 d . . .
H4 H 0.9242 -0.0125 0.0097 0.060 Uiso 1 1 calc R . .
C5 C 0.8414(3) 0.0377(2) 0.03161(9) 0.0379(10) Uani 1 1 d . . .
H5 H 0.8339 0.0137 0.0474 0.046 Uiso 1 1 calc R . .
C6 C 0.9398(3) 0.1680(2) 0.05466(10) 0.0475(12) Uani 1 1 d . . .
H6 H 0.9014 0.1895 0.0650 0.057 Uiso 1 1 calc R . .
C7 C 0.9713(3) 0.1878(3) 0.03107(11) 0.0534(14) Uani 1 1 d . . .
H7 H 0.9576 0.2252 0.0219 0.064 Uiso 1 1 calc R . .
C8 C 1.0248(3) 0.1448(3) 0.02254(11) 0.0600(16) Uani 1 1 d . . .
H8 H 1.0545 0.1469 0.0065 0.072 Uiso 1 1 calc R . .
C9 C 1.0270(3) 0.0973(3) 0.04076(10) 0.0538(14) Uani 1 1 d . . .
H9 H 1.0592 0.0610 0.0397 0.065 Uiso 1 1 calc R . .
C10 C 0.9746(3) 0.1113(2) 0.06105(10) 0.0471(12) Uani 1 1 d . . .
C11 C 0.7553(2) 0.12664(19) 0.04361(8) 0.0332(9) Uani 1 1 d . . .
C12 C 0.6628(2) 0.21079(19) 0.04697(8) 0.0318(9) Uani 1 1 d . . .
C13 C 0.6626(3) 0.2172(2) 0.07377(8) 0.0362(10) Uani 1 1 d . . .
H13 H 0.6925 0.1911 0.0837 0.043 Uiso 1 1 calc R . .
C14 C 0.5765(3) 0.2965(2) 0.07185(9) 0.0402(11) Uani 1 1 d . . .
H14 H 0.5473 0.3256 0.0803 0.048 Uiso 1 1 calc R . .
C15 C 0.5730(3) 0.2923(2) 0.04512(9) 0.0424(11) Uani 1 1 d . . .
H15 H 0.5417 0.3183 0.0357 0.051 Uiso 1 1 calc R . .
C16 C 0.6162(3) 0.2493(2) 0.03276(8) 0.0366(10) Uani 1 1 d . . .
H16 H 0.6142 0.2459 0.0148 0.044 Uiso 1 1 calc R . .
C17 C 0.9600(3) 0.0714(2) 0.08379(10) 0.0487(12) Uani 1 1 d . . .
C18 C 0.8571(3) 0.0354(2) 0.11247(8) 0.0381(10) Uani 1 1 d . . .
C19 C 0.7788(3) 0.0288(2) 0.11235(8) 0.0353(10) Uani 1 1 d . . .
H19 H 0.7503 0.0537 0.1015 0.042 Uiso 1 1 calc R . .
C20 C 0.7823(3) -0.0458(2) 0.14296(9) 0.0457(12) Uani 1 1 d . . .
H20 H 0.7574 -0.0743 0.1532 0.055 Uiso 1 1 calc R . .
C21 C 0.8603(3) -0.0402(3) 0.14477(10) 0.0514(13) Uani 1 1 d . . .
H21 H 0.8871 -0.0644 0.1564 0.062 Uiso 1 1 calc R . .
C22 C 0.8995(3) 0.0006(3) 0.12960(9) 0.0505(13) Uani 1 1 d . . .
H22 H 0.9523 0.0047 0.1308 0.061 Uiso 1 1 calc R . .
C23 C 0.6723(5) 0.4739(7) 0.0802(3) 0.179(6) Uani 1 1 d . . .
H23A H 0.6768 0.5022 0.0943 0.269 Uiso 1 1 calc R . .
H23B H 0.6704 0.4957 0.0641 0.269 Uiso 1 1 calc R . .
H23C H 0.7157 0.4473 0.0802 0.269 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'
Cl Cl 0.1484 0.1585 '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
N2 Cu1 N2 167.4(2) . 11_554 ?
N2 Cu1 N4 88.57(13) . 8_544 ?
N2 Cu1 N4 90.32(13) 11_554 8_544 ?
N2 Cu1 N4 90.32(13) . 14_545 ?
N2 Cu1 N4 88.57(13) 11_554 14_545 ?
N4 Cu1 N4 169.85(16) 8_544 14_545 ?
N2 Cu1 O3 96.30(11) . . ?
N2 Cu1 O3 96.30(11) 11_554 . ?
N4 Cu1 O3 95.08(8) 8_544 . ?
N4 Cu1 O3 95.08(8) 14_545 . ?
C1 Fe1 C5 41.35(15) . . ?
C1 Fe1 C10 121.56(17) . . ?
C5 Fe1 C10 105.1(2) . . ?
C1 Fe1 C6 107.65(18) . . ?
C5 Fe1 C6 122.5(2) . . ?
C10 Fe1 C6 41.2(2) . . ?
C1 Fe1 C9 157.48(17) . . ?
C5 Fe1 C9 120.5(2) . . ?
C10 Fe1 C9 41.0(2) . . ?
C6 Fe1 C9 68.6(2) . . ?
C1 Fe1 C2 41.16(6) . . ?
C5 Fe1 C2 69.20(16) . . ?
C10 Fe1 C2 159.21(18) . . ?
C6 Fe1 C2 123.86(18) . . ?
C9 Fe1 C2 159.20(17) . . ?
C1 Fe1 C7 124.84(19) . . ?
C5 Fe1 C7 160.0(2) . . ?
C10 Fe1 C7 68.2(2) . . ?
C6 Fe1 C7 40.2(2) . . ?
C9 Fe1 C7 67.6(2) . . ?
C2 Fe1 C7 110.00(18) . . ?
C1 Fe1 C4 68.45(17) . . ?
C5 Fe1 C4 40.69(19) . . ?
C10 Fe1 C4 121.6(2) . . ?
C6 Fe1 C4 158.7(2) . . ?
C9 Fe1 C4 106.5(2) . . ?
C2 Fe1 C4 67.91(18) . . ?
C7 Fe1 C4 158.9(2) . . ?
C1 Fe1 C3 68.28(17) . . ?
C5 Fe1 C3 68.2(2) . . ?
C10 Fe1 C3 157.8(2) . . ?
C6 Fe1 C3 160.1(2) . . ?
C9 Fe1 C3 122.7(2) . . ?
C2 Fe1 C3 40.33(17) . . ?
C7 Fe1 C3 125.0(2) . . ?
C4 Fe1 C3 39.8(2) . . ?
C1 Fe1 C8 160.88(19) . . ?
C5 Fe1 C8 157.0(2) . . ?
C10 Fe1 C8 68.1(2) . . ?
C6 Fe1 C8 67.7(2) . . ?
C9 Fe1 C8 40.1(2) . . ?
C2 Fe1 C8 124.74(18) . . ?
C7 Fe1 C8 39.8(2) . . ?
C4 Fe1 C8 122.8(2) . . ?
C3 Fe1 C8 109.4(2) . . ?
O5 Cl1 O5 105.6(12) 2_665 . ?
O5 Cl1 O4 107.0(4) 2_665 . ?
O5 Cl1 O4 111.3(5) . . ?
O5 Cl1 O4 111.3(5) 2_665 2_665 ?
O5 Cl1 O4 107.0(4) . 2_665 ?
O4 Cl1 O4 114.3(4) . 2_665 ?
O7 Cl2 O7 108.7(9) . 14_545 ?
O7 Cl2 O6 110.4(4) . 14_545 ?
O7 Cl2 O6 109.5(6) 14_545 14_545 ?
O7 Cl2 O6 109.5(6) . . ?
O7 Cl2 O6 110.4(4) 14_545 . ?
O6 Cl2 O6 108.5(5) 14_545 . ?
C11 N1 C12 127.8(4) . . ?
C11 N1 H1A 116.1 . . ?
C12 N1 H1A 116.1 . . ?
C14 N2 C13 119.8(4) . . ?
C14 N2 Cu1 119.2(3) . . ?
C13 N2 Cu1 121.0(3) . . ?
C17 N3 C18 124.8(3) . . ?
C17 N3 H3A 117.6 . . ?
C18 N3 H3A 117.6 . . ?
C20 N4 C19 117.9(4) . . ?
C20 N4 Cu1 121.1(3) . 14_545 ?
C19 N4 Cu1 121.0(3) . 14_545 ?
Cu1 O3 H3B 109.5 . . ?
C23 O8 H8A 109.5 . . ?
C5 C1 C2 108.0(2) . . ?
C5 C1 C11 123.3(3) . . ?
C2 C1 C11 128.1(2) . . ?
C5 C1 Fe1 69.4(2) . . ?
C2 C1 Fe1 70.49(10) . . ?
C11 C1 Fe1 118.4(2) . . ?
C3 C2 C1 107.1(3) . . ?
C3 C2 Fe1 70.3(3) . . ?
C1 C2 Fe1 68.35(9) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe1 C2 H2 126.4 . . ?
C4 C3 C2 109.0(4) . . ?
C4 C3 Fe1 70.0(3) . . ?
C2 C3 Fe1 69.4(2) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe1 C3 H3 125.5 . . ?
C3 C4 C5 108.5(4) . . ?
C3 C4 Fe1 70.3(3) . . ?
C5 C4 Fe1 68.3(3) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 107.5(4) . . ?
C4 C5 Fe1 71.0(3) . . ?
C1 C5 Fe1 69.3(2) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 126.3 . . ?
C7 C6 C10 107.7(5) . . ?
C7 C6 Fe1 70.8(3) . . ?
C10 C6 Fe1 69.3(3) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 108.8(5) . . ?
C6 C7 Fe1 69.0(3) . . ?
C8 C7 Fe1 70.6(3) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
Fe1 C7 H7 125.6 . . ?
C7 C8 C9 108.2(5) . . ?
C7 C8 Fe1 69.6(3) . . ?
C9 C8 Fe1 69.0(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 108.1(5) . . ?
C8 C9 Fe1 70.9(3) . . ?
C10 C9 Fe1 69.1(3) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 107.1(5) . . ?
C9 C10 C17 124.1(5) . . ?
C6 C10 C17 128.8(5) . . ?
C9 C10 Fe1 70.0(3) . . ?
C6 C10 Fe1 69.4(3) . . ?
C17 C10 Fe1 124.4(4) . . ?
O1 C11 N1 121.0(4) . . ?
O1 C11 C1 122.2(4) . . ?
N1 C11 C1 116.8(3) . . ?
C16 C12 C13 117.5(4) . . ?
C16 C12 N1 118.4(4) . . ?
C13 C12 N1 124.0(4) . . ?
N2 C13 C12 122.1(4) . . ?
N2 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N2 C14 C15 121.4(4) . . ?
N2 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C12 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C12 C16 H16 119.9 . . ?
O2 C17 N3 123.1(5) . . ?
O2 C17 C10 121.5(5) . . ?
N3 C17 C10 115.4(4) . . ?
C19 C18 C22 118.4(4) . . ?
C19 C18 N3 116.9(4) . . ?
C22 C18 N3 124.7(4) . . ?
N4 C19 C18 123.6(4) . . ?
N4 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N4 C20 C21 121.7(4) . . ?
N4 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 120.9(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C18 117.4(5) . . ?
C21 C22 H22 121.3 . . ?
C18 C22 H22 121.3 . . ?
O8 C23 H23A 109.5 . . ?
O8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 N2 2.040(3) . ?
Cu1 N2 2.040(3) 11_554 ?
Cu1 N4 2.045(3) 8_544 ?
Cu1 N4 2.045(3) 14_545 ?
Cu1 O3 2.186(5) . ?
Fe1 C1 2.022(3) . ?
Fe1 C5 2.023(5) . ?
Fe1 C10 2.031(5) . ?
Fe1 C6 2.032(5) . ?
Fe1 C9 2.043(5) . ?
Fe1 C2 2.050(3) . ?
Fe1 C7 2.056(5) . ?
Fe1 C4 2.059(5) . ?
Fe1 C3 2.063(5) . ?
Fe1 C8 2.069(5) . ?
Cl1 O5 1.379(8) 2_665 ?
Cl1 O5 1.379(8) . ?
Cl1 O4 1.386(4) . ?
Cl1 O4 1.386(4) 2_665 ?
Cl2 O7 1.394(7) . ?
Cl2 O7 1.394(7) 14_545 ?
Cl2 O6 1.399(5) 14_545 ?
Cl2 O6 1.399(5) . ?
N1 C11 1.346(6) . ?
N1 C12 1.401(6) . ?
N1 H1A 0.8600 . ?
N2 C14 1.332(6) . ?
N2 C13 1.338(6) . ?
N3 C17 1.372(6) . ?
N3 C18 1.404(5) . ?
N3 H3A 0.8600 . ?
N4 C20 1.326(5) . ?
N4 C19 1.339(5) . ?
N4 Cu1 2.045(3) 14_545 ?
O1 C11 1.234(5) . ?
O2 C17 1.210(6) . ?
O3 H3B 0.8200 . ?
O8 C23 1.342(11) . ?
O8 H8A 0.8200 . ?
C1 C5 1.428(5) . ?
C1 C2 1.4318 . ?
C1 C11 1.471(5) . ?
C2 C3 1.418(6) . ?
C2 H2 0.9800 . ?
C3 C4 1.402(7) . ?
C3 H3 0.9800 . ?
C4 C5 1.420(7) . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C6 C7 1.406(7) . ?
C6 C10 1.430(7) . ?
C6 H6 0.9800 . ?
C7 C8 1.403(9) . ?
C7 H7 0.9800 . ?
C8 C9 1.410(8) . ?
C8 H8 0.9800 . ?
C9 C10 1.425(7) . ?
C9 H9 0.9800 . ?
C10 C17 1.489(7) . ?
C12 C16 1.387(6) . ?
C12 C13 1.390(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.376(7) . ?
C18 C22 1.386(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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_site_symmetry_A
N1 H1A O7 0.86 2.16 2.959(7) 154.3 1_554
N3 H3A O1 0.86 2.17 2.838(4) 134.4 .
O3 H3B O8 0.82 1.94 2.710(7) 156.2 11_554
O8 H8A O2 0.82 2.00 2.770(6) 157.1 13_455
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N2 C14 139.9(4) 11_554 . . . ?
N4 Cu1 N2 C14 -135.0(4) 8_544 . . . ?
N4 Cu1 N2 C14 55.0(4) 14_545 . . . ?
O3 Cu1 N2 C14 -40.1(4) . . . . ?
N2 Cu1 N2 C13 -40.9(3) 11_554 . . . ?
N4 Cu1 N2 C13 44.2(4) 8_544 . . . ?
N4 Cu1 N2 C13 -125.8(4) 14_545 . . . ?
O3 Cu1 N2 C13 139.1(3) . . . . ?
C10 Fe1 C1 C5 -76.5(3) . . . . ?
C6 Fe1 C1 C5 -119.5(3) . . . . ?
C9 Fe1 C1 C5 -42.8(6) . . . . ?
C2 Fe1 C1 C5 118.9(2) . . . . ?
C7 Fe1 C1 C5 -160.5(3) . . . . ?
C4 Fe1 C1 C5 38.2(3) . . . . ?
C3 Fe1 C1 C5 81.2(3) . . . . ?
C8 Fe1 C1 C5 167.9(6) . . . . ?
C5 Fe1 C1 C2 -118.9(2) . . . . ?
C10 Fe1 C1 C2 164.7(2) . . . . ?
C6 Fe1 C1 C2 121.63(17) . . . . ?
C9 Fe1 C1 C2 -161.7(5) . . . . ?
C7 Fe1 C1 C2 80.6(2) . . . . ?
C4 Fe1 C1 C2 -80.63(18) . . . . ?
C3 Fe1 C1 C2 -37.71(18) . . . . ?
C8 Fe1 C1 C2 49.0(6) . . . . ?
C5 Fe1 C1 C11 117.6(4) . . . . ?
C10 Fe1 C1 C11 41.1(3) . . . . ?
C6 Fe1 C1 C11 -1.9(3) . . . . ?
C9 Fe1 C1 C11 74.7(6) . . . . ?
C2 Fe1 C1 C11 -123.6(2) . . . . ?
C7 Fe1 C1 C11 -42.9(4) . . . . ?
C4 Fe1 C1 C11 155.8(3) . . . . ?
C3 Fe1 C1 C11 -161.3(3) . . . . ?
C8 Fe1 C1 C11 -74.6(7) . . . . ?
C5 C1 C2 C3 0.4(3) . . . . ?
C11 C1 C2 C3 171.2(4) . . . . ?
Fe1 C1 C2 C3 59.9(3) . . . . ?
C5 C1 C2 Fe1 -59.5(2) . . . . ?
C11 C1 C2 Fe1 111.3(3) . . . . ?
C1 Fe1 C2 C3 -118.6(3) . . . . ?
C5 Fe1 C2 C3 -80.4(3) . . . . ?
C10 Fe1 C2 C3 -158.0(5) . . . . ?
C6 Fe1 C2 C3 163.7(3) . . . . ?
C9 Fe1 C2 C3 41.6(6) . . . . ?
C7 Fe1 C2 C3 120.9(3) . . . . ?
C4 Fe1 C2 C3 -36.5(3) . . . . ?
C8 Fe1 C2 C3 78.9(4) . . . . ?
C5 Fe1 C2 C1 38.23(15) . . . . ?
C10 Fe1 C2 C1 -39.4(5) . . . . ?
C6 Fe1 C2 C1 -77.72(19) . . . . ?
C9 Fe1 C2 C1 160.2(6) . . . . ?
C7 Fe1 C2 C1 -120.48(19) . . . . ?
C4 Fe1 C2 C1 82.08(17) . . . . ?
C3 Fe1 C2 C1 118.6(3) . . . . ?
C8 Fe1 C2 C1 -162.5(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
Fe1 C2 C3 C4 58.9(4) . . . . ?
C1 C2 C3 Fe1 -58.65(14) . . . . ?
C1 Fe1 C3 C4 -82.0(3) . . . . ?
C5 Fe1 C3 C4 -37.3(3) . . . . ?
C10 Fe1 C3 C4 38.9(7) . . . . ?
C6 Fe1 C3 C4 -163.8(6) . . . . ?
C9 Fe1 C3 C4 75.8(4) . . . . ?
C2 Fe1 C3 C4 -120.5(4) . . . . ?
C7 Fe1 C3 C4 159.9(3) . . . . ?
C8 Fe1 C3 C4 118.3(3) . . . . ?
C1 Fe1 C3 C2 38.47(16) . . . . ?
C5 Fe1 C3 C2 83.2(3) . . . . ?
C10 Fe1 C3 C2 159.4(5) . . . . ?
C6 Fe1 C3 C2 -43.3(7) . . . . ?
C9 Fe1 C3 C2 -163.7(2) . . . . ?
C7 Fe1 C3 C2 -79.7(3) . . . . ?
C4 Fe1 C3 C2 120.5(4) . . . . ?
C8 Fe1 C3 C2 -121.2(3) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
Fe1 C3 C4 C5 57.7(4) . . . . ?
C2 C3 C4 Fe1 -58.5(3) . . . . ?
C1 Fe1 C4 C3 81.5(3) . . . . ?
C5 Fe1 C4 C3 120.4(5) . . . . ?
C10 Fe1 C4 C3 -163.8(3) . . . . ?
C6 Fe1 C4 C3 164.9(5) . . . . ?
C9 Fe1 C4 C3 -121.7(3) . . . . ?
C2 Fe1 C4 C3 37.0(3) . . . . ?
C7 Fe1 C4 C3 -51.5(7) . . . . ?
C8 Fe1 C4 C3 -81.0(4) . . . . ?
C1 Fe1 C4 C5 -38.9(3) . . . . ?
C10 Fe1 C4 C5 75.8(4) . . . . ?
C6 Fe1 C4 C5 44.5(7) . . . . ?
C9 Fe1 C4 C5 117.9(3) . . . . ?
C2 Fe1 C4 C5 -83.3(3) . . . . ?
C7 Fe1 C4 C5 -171.8(5) . . . . ?
C3 Fe1 C4 C5 -120.4(5) . . . . ?
C8 Fe1 C4 C5 158.6(3) . . . . ?
C3 C4 C5 C1 1.1(6) . . . . ?
Fe1 C4 C5 C1 60.0(3) . . . . ?
C3 C4 C5 Fe1 -58.9(4) . . . . ?
C2 C1 C5 C4 -0.9(4) . . . . ?
C11 C1 C5 C4 -172.2(4) . . . . ?
Fe1 C1 C5 C4 -61.1(3) . . . . ?
C2 C1 C5 Fe1 60.19(12) . . . . ?
C11 C1 C5 Fe1 -111.1(3) . . . . ?
C1 Fe1 C5 C4 118.0(4) . . . . ?
C10 Fe1 C5 C4 -121.1(3) . . . . ?
C6 Fe1 C5 C4 -162.4(3) . . . . ?
C9 Fe1 C5 C4 -79.6(4) . . . . ?
C2 Fe1 C5 C4 79.9(3) . . . . ?
C7 Fe1 C5 C4 171.4(6) . . . . ?
C3 Fe1 C5 C4 36.5(3) . . . . ?
C8 Fe1 C5 C4 -51.9(7) . . . . ?
C10 Fe1 C5 C1 120.9(3) . . . . ?
C6 Fe1 C5 C1 79.6(3) . . . . ?
C9 Fe1 C5 C1 162.4(2) . . . . ?
C2 Fe1 C5 C1 -38.06(15) . . . . ?
C7 Fe1 C5 C1 53.4(7) . . . . ?
C4 Fe1 C5 C1 -118.0(4) . . . . ?
C3 Fe1 C5 C1 -81.5(3) . . . . ?
C8 Fe1 C5 C1 -169.8(5) . . . . ?
C1 Fe1 C6 C7 -123.5(3) . . . . ?
C5 Fe1 C6 C7 -166.5(3) . . . . ?
C10 Fe1 C6 C7 118.4(5) . . . . ?
C9 Fe1 C6 C7 80.1(4) . . . . ?
C2 Fe1 C6 C7 -81.1(4) . . . . ?
C4 Fe1 C6 C7 160.7(6) . . . . ?
C3 Fe1 C6 C7 -48.7(8) . . . . ?
C8 Fe1 C6 C7 36.8(3) . . . . ?
C1 Fe1 C6 C10 118.0(3) . . . . ?
C5 Fe1 C6 C10 75.1(3) . . . . ?
C9 Fe1 C6 C10 -38.4(3) . . . . ?
C2 Fe1 C6 C10 160.5(3) . . . . ?
C7 Fe1 C6 C10 -118.4(5) . . . . ?
C4 Fe1 C6 C10 42.2(7) . . . . ?
C3 Fe1 C6 C10 -167.2(6) . . . . ?
C8 Fe1 C6 C10 -81.7(3) . . . . ?
C10 C6 C7 C8 0.2(6) . . . . ?
Fe1 C6 C7 C8 -59.6(4) . . . . ?
C10 C6 C7 Fe1 59.7(3) . . . . ?
C1 Fe1 C7 C6 75.5(4) . . . . ?
C5 Fe1 C7 C6 35.2(8) . . . . ?
C10 Fe1 C7 C6 -38.6(3) . . . . ?
C9 Fe1 C7 C6 -83.0(3) . . . . ?
C2 Fe1 C7 C6 119.2(3) . . . . ?
C4 Fe1 C7 C6 -160.5(6) . . . . ?
C3 Fe1 C7 C6 161.9(3) . . . . ?
C8 Fe1 C7 C6 -120.1(5) . . . . ?
C1 Fe1 C7 C8 -164.4(3) . . . . ?
C5 Fe1 C7 C8 155.3(5) . . . . ?
C10 Fe1 C7 C8 81.5(3) . . . . ?
C6 Fe1 C7 C8 120.1(5) . . . . ?
C9 Fe1 C7 C8 37.1(3) . . . . ?
C2 Fe1 C7 C8 -120.7(3) . . . . ?
C4 Fe1 C7 C8 -40.4(7) . . . . ?
C3 Fe1 C7 C8 -78.1(4) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
Fe1 C7 C8 C9 -58.3(4) . . . . ?
C6 C7 C8 Fe1 58.6(4) . . . . ?
C1 Fe1 C8 C7 42.3(8) . . . . ?
C5 Fe1 C8 C7 -158.6(5) . . . . ?
C10 Fe1 C8 C7 -81.8(4) . . . . ?
C6 Fe1 C8 C7 -37.2(3) . . . . ?
C9 Fe1 C8 C7 -120.0(5) . . . . ?
C2 Fe1 C8 C7 79.5(4) . . . . ?
C4 Fe1 C8 C7 163.9(3) . . . . ?
C3 Fe1 C8 C7 121.8(3) . . . . ?
C1 Fe1 C8 C9 162.3(5) . . . . ?
C5 Fe1 C8 C9 -38.6(7) . . . . ?
C10 Fe1 C8 C9 38.2(4) . . . . ?
C6 Fe1 C8 C9 82.9(4) . . . . ?
C2 Fe1 C8 C9 -160.5(3) . . . . ?
C7 Fe1 C8 C9 120.0(5) . . . . ?
C4 Fe1 C8 C9 -76.1(4) . . . . ?
C3 Fe1 C8 C9 -118.2(4) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
Fe1 C8 C9 C10 -59.3(4) . . . . ?
C7 C8 C9 Fe1 58.7(4) . . . . ?
C1 Fe1 C9 C8 -165.0(5) . . . . ?
C5 Fe1 C9 C8 163.6(3) . . . . ?
C10 Fe1 C9 C8 -118.9(5) . . . . ?
C6 Fe1 C9 C8 -80.3(4) . . . . ?
C2 Fe1 C9 C8 50.6(7) . . . . ?
C7 Fe1 C9 C8 -36.8(4) . . . . ?
C4 Fe1 C9 C8 121.6(4) . . . . ?
C3 Fe1 C9 C8 81.3(4) . . . . ?
C1 Fe1 C9 C10 -46.0(7) . . . . ?
C5 Fe1 C9 C10 -77.5(4) . . . . ?
C6 Fe1 C9 C10 38.6(3) . . . . ?
C2 Fe1 C9 C10 169.5(4) . . . . ?
C7 Fe1 C9 C10 82.1(4) . . . . ?
C4 Fe1 C9 C10 -119.4(3) . . . . ?
C3 Fe1 C9 C10 -159.7(3) . . . . ?
C8 Fe1 C9 C10 118.9(5) . . . . ?
C8 C9 C10 C6 0.7(6) . . . . ?
Fe1 C9 C10 C6 -59.8(3) . . . . ?
C8 C9 C10 C17 179.2(5) . . . . ?
Fe1 C9 C10 C17 118.7(5) . . . . ?
C8 C9 C10 Fe1 60.5(4) . . . . ?
C7 C6 C10 C9 -0.5(6) . . . . ?
Fe1 C6 C10 C9 60.1(4) . . . . ?
C7 C6 C10 C17 -178.9(5) . . . . ?
Fe1 C6 C10 C17 -118.3(5) . . . . ?
C7 C6 C10 Fe1 -60.7(3) . . . . ?
C1 Fe1 C10 C9 161.1(3) . . . . ?
C5 Fe1 C10 C9 119.4(3) . . . . ?
C6 Fe1 C10 C9 -118.1(4) . . . . ?
C2 Fe1 C10 C9 -169.5(4) . . . . ?
C7 Fe1 C10 C9 -80.4(4) . . . . ?
C4 Fe1 C10 C9 78.5(4) . . . . ?
C3 Fe1 C10 C9 50.4(7) . . . . ?
C8 Fe1 C10 C9 -37.4(3) . . . . ?
C1 Fe1 C10 C6 -80.7(3) . . . . ?
C5 Fe1 C10 C6 -122.4(3) . . . . ?
C9 Fe1 C10 C6 118.1(4) . . . . ?
C2 Fe1 C10 C6 -51.4(6) . . . . ?
C7 Fe1 C10 C6 37.7(3) . . . . ?
C4 Fe1 C10 C6 -163.3(3) . . . . ?
C3 Fe1 C10 C6 168.5(5) . . . . ?
C8 Fe1 C10 C6 80.7(3) . . . . ?
C1 Fe1 C10 C17 42.9(5) . . . . ?
C5 Fe1 C10 C17 1.2(5) . . . . ?
C6 Fe1 C10 C17 123.6(6) . . . . ?
C9 Fe1 C10 C17 -118.2(6) . . . . ?
C2 Fe1 C10 C17 72.2(7) . . . . ?
C7 Fe1 C10 C17 161.3(5) . . . . ?
C4 Fe1 C10 C17 -39.7(5) . . . . ?
C3 Fe1 C10 C17 -67.9(8) . . . . ?
C8 Fe1 C10 C17 -155.7(5) . . . . ?
C12 N1 C11 O1 7.2(7) . . . . ?
C12 N1 C11 C1 -172.7(4) . . . . ?
C5 C1 C11 O1 16.3(6) . . . . ?
C2 C1 C11 O1 -153.1(3) . . . . ?
Fe1 C1 C11 O1 -66.5(5) . . . . ?
C5 C1 C11 N1 -163.7(4) . . . . ?
C2 C1 C11 N1 26.9(5) . . . . ?
Fe1 C1 C11 N1 113.5(4) . . . . ?
C11 N1 C12 C16 -178.0(4) . . . . ?
C11 N1 C12 C13 3.2(7) . . . . ?
C14 N2 C13 C12 1.5(7) . . . . ?
Cu1 N2 C13 C12 -177.7(3) . . . . ?
C16 C12 C13 N2 -1.7(7) . . . . ?
N1 C12 C13 N2 177.1(4) . . . . ?
C13 N2 C14 C15 -0.6(7) . . . . ?
Cu1 N2 C14 C15 178.6(4) . . . . ?
N2 C14 C15 C16 0.0(8) . . . . ?
C14 C15 C16 C12 -0.2(7) . . . . ?
C13 C12 C16 C15 1.0(7) . . . . ?
N1 C12 C16 C15 -177.8(4) . . . . ?
C18 N3 C17 O2 -12.1(8) . . . . ?
C18 N3 C17 C10 166.6(4) . . . . ?
C9 C10 C17 O2 26.9(8) . . . . ?
C6 C10 C17 O2 -155.0(6) . . . . ?
Fe1 C10 C17 O2 114.7(6) . . . . ?
C9 C10 C17 N3 -151.9(5) . . . . ?
C6 C10 C17 N3 26.3(8) . . . . ?
Fe1 C10 C17 N3 -64.0(6) . . . . ?
C17 N3 C18 C19 -150.4(4) . . . . ?
C17 N3 C18 C22 27.8(7) . . . . ?
C20 N4 C19 C18 1.8(6) . . . . ?
Cu1 N4 C19 C18 -178.6(3) 14_545 . . . ?
C22 C18 C19 N4 -3.3(7) . . . . ?
N3 C18 C19 N4 175.1(4) . . . . ?
C19 N4 C20 C21 0.5(7) . . . . ?
Cu1 N4 C20 C21 -179.1(4) 14_545 . . . ?
N4 C20 C21 C22 -1.3(8) . . . . ?
C20 C21 C22 C18 -0.2(8) . . . . ?
C19 C18 C22 C21 2.4(8) . . . . ?
N3 C18 C22 C21 -175.9(5) . . . . ?
