#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:21:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179626 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/90/4509028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509028
loop_
_publ_author_name
'Zhang, Erpeng'
'Hou, Hongwei'
'Meng, Xiangru'
'Liu, Yaru'
'Liu, Yun'
'Fan, Yaoting'
_publ_section_title
;
 Ferrocenyl Functional Coordination Polymers Based on Mono-, Bi-, and
 Heterotrinuclear Organometallic Building Blocks: Syntheses, Structures,
 and Properties
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              903
_journal_paper_doi               10.1021/cg800661g
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C88 H86 Ca Fe6 N2 O12 Zn2'
_chemical_formula_weight         1869.51
_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                90.598(15)
_cell_angle_beta                 100.892(15)
_cell_angle_gamma                105.459(15)
_cell_formula_units_Z            1
_cell_length_a                   12.6640(12)
_cell_length_b                   12.8431(13)
_cell_length_c                   13.3132(13)
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      1.7023
_cell_volume                     2045.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'CrystalStructure 3.7.0'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rikagu Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            20969
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.7690
_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0677
_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)+(0.0419P)²+1.8618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                4376
_reflns_number_total             7196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800661gsup1.cif
_cod_data_source_block           complex_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2045.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509028
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
Fe1 Fe -0.06171(9) 0.76438(8) -0.02023(8) 0.0687(3) Uani 1 1 d .
Fe2 Fe 0.45940(9) 0.57157(8) 0.21237(8) 0.0641(3) Uani 1 1 d .
Fe3 Fe 0.28444(8) 0.03351(7) 0.40653(7) 0.0547(3) Uani 1 1 d .
Zn1 Zn 0.21059(5) 0.72948(5) 0.67129(5) 0.0385(2) Uani 1 1 d .
Ca1 Ca 0.0000 0.5000 0.5000 0.0338(4) Uani 1 2 d S
C1 C -0.1393(6) 0.7427(5) 0.1029(5) 0.0567(18) Uani 1 1 d .
C2 C -0.0885(6) 0.8525(6) 0.0937(6) 0.075(2) Uani 1 1 d .
H2 H -0.0294 0.8991 0.1460 0.090 Uiso 1 1 calc R
C3 C -0.1329(6) 0.8863(5) -0.0017(6) 0.075(2) Uani 1 1 d .
H3 H -0.1121 0.9592 -0.0263 0.090 Uiso 1 1 calc R
C4 C -0.2130(6) 0.7948(5) -0.0543(5) 0.064(2) Uani 1 1 d .
H4 H -0.2578 0.7925 -0.1233 0.077 Uiso 1 1 calc R
C5 C -0.2183(5) 0.7067(5) 0.0094(5) 0.0532(17) Uani 1 1 d .
H5 H -0.2669 0.6330 -0.0084 0.064 Uiso 1 1 calc R
C6 C 0.1062(8) 0.7980(10) -0.0103(12) 0.135(4) Uani 1 1 d .
H6 H 0.1639 0.8518 0.0373 0.162 Uiso 1 1 calc R
C7 C 0.0538(11) 0.8152(11) -0.1100(11) 0.135(5) Uani 1 1 d .
H7 H 0.0680 0.8832 -0.1444 0.162 Uiso 1 1 calc R
C8 C -0.0208(10) 0.7174(12) -0.1500(9) 0.127(4) Uani 1 1 d .
H8 H -0.0695 0.7050 -0.2181 0.152 Uiso 1 1 calc R
C9 C -0.0175(12) 0.6392(9) -0.0777(13) 0.131(5) Uani 1 1 d .
H9 H -0.0611 0.5630 -0.0865 0.158 Uiso 1 1 calc R
C10 C 0.0618(11) 0.6890(13) 0.0066(11) 0.133(5) Uani 1 1 d .
H10 H 0.0825 0.6540 0.0696 0.160 Uiso 1 1 calc R
C11 C -0.1163(6) 0.6765(5) 0.1926(5) 0.068(2) Uani 1 1 d .
H11A H -0.1538 0.6931 0.2454 0.082 Uiso 1 1 calc R
H11B H -0.0366 0.6977 0.2207 0.082 Uiso 1 1 calc R
C12 C -0.1538(6) 0.5559(5) 0.1668(5) 0.065(2) Uani 1 1 d .
H12A H -0.1167 0.5400 0.1135 0.078 Uiso 1 1 calc R
H12B H -0.2335 0.5354 0.1386 0.078 Uiso 1 1 calc R
C13 C -0.1320(6) 0.4856(5) 0.2548(5) 0.0524(17) Uani 1 1 d .
C14 C 0.3928(6) 0.4951(5) 0.3295(5) 0.0573(18) Uani 1 1 d .
C15 C 0.3629(7) 0.4228(5) 0.2397(6) 0.075(2) Uani 1 1 d .
H15 H 0.2867 0.3876 0.2030 0.090 Uiso 1 1 calc R
C16 C 0.4607(9) 0.4133(6) 0.2117(7) 0.092(3) Uani 1 1 d .
H16 H 0.4644 0.3697 0.1523 0.110 Uiso 1 1 calc R
C17 C 0.5529(7) 0.4761(7) 0.2821(7) 0.085(3) Uani 1 1 d .
H17 H 0.6318 0.4833 0.2818 0.102 Uiso 1 1 calc R
C18 C 0.5096(6) 0.5283(6) 0.3554(5) 0.068(2) Uani 1 1 d .
H18 H 0.5543 0.5776 0.4139 0.082 Uiso 1 1 calc R
C19 C 0.3905(8) 0.6954(6) 0.1777(6) 0.076(2) Uani 1 1 d .
H19 H 0.3306 0.7102 0.2077 0.092 Uiso 1 1 calc R
C20 C 0.3743(10) 0.6292(8) 0.0901(7) 0.110(3) Uani 1 1 d .
H20 H 0.3021 0.5906 0.0474 0.132 Uiso 1 1 calc R
C21 C 0.4789(14) 0.6275(9) 0.0740(8) 0.125(5) Uani 1 1 d .
H21 H 0.4941 0.5881 0.0173 0.150 Uiso 1 1 calc R
C22 C 0.5592(10) 0.6955(9) 0.1518(10) 0.121(4) Uani 1 1 d .
H22 H 0.6405 0.7114 0.1595 0.145 Uiso 1 1 calc R
C23 C 0.5022(8) 0.7355(6) 0.2170(6) 0.080(2) Uani 1 1 d .
H23 H 0.5362 0.7849 0.2780 0.097 Uiso 1 1 calc R
C24 C 0.3104(5) 0.5214(5) 0.3850(5) 0.0579(19) Uani 1 1 d .
H24A H 0.2861 0.4627 0.4279 0.070 Uiso 1 1 calc R
H24B H 0.2454 0.5260 0.3352 0.070 Uiso 1 1 calc R
C25 C 0.3556(5) 0.6256(5) 0.4508(5) 0.0499(16) Uani 1 1 d .
H25A H 0.3723 0.6851 0.4068 0.060 Uiso 1 1 calc R
H25B H 0.4252 0.6241 0.4953 0.060 Uiso 1 1 calc R
C26 C 0.2772(5) 0.6476(5) 0.5164(4) 0.0400(14) Uani 1 1 d .
C27 C 0.2709(5) 0.1616(5) 0.4922(5) 0.0555(18) Uani 1 1 d .
C28 C 0.3754(6) 0.1847(6) 0.4615(6) 0.070(2) Uani 1 1 d .
H28 H 0.4049 0.2445 0.4205 0.084 Uiso 1 1 calc R
C29 C 0.4310(6) 0.1087(6) 0.5028(6) 0.074(2) Uani 1 1 d .
H29 H 0.5055 0.1061 0.4944 0.089 Uiso 1 1 calc R
C30 C 0.3608(6) 0.0351(6) 0.5548(5) 0.067(2) Uani 1 1 d .
H30 H 0.3777 -0.0267 0.5903 0.080 Uiso 1 1 calc R
C31 C 0.2616(6) 0.0689(6) 0.5492(5) 0.0630(19) Uani 1 1 d .
H31 H 0.1973 0.0331 0.5791 0.076 Uiso 1 1 calc R
C32 C 0.1815(7) 0.0156(6) 0.2677(6) 0.074(2) Uani 1 1 d .
H32 H 0.1414 0.0677 0.2394 0.088 Uiso 1 1 calc R
C33 C 0.2866(8) 0.0148(7) 0.2553(6) 0.090(3) Uani 1 1 d .
H33 H 0.3335 0.0662 0.2171 0.109 Uiso 1 1 calc R
C34 C 0.3162(9) -0.0695(10) 0.3071(8) 0.112(4) Uani 1 1 d .
H34 H 0.3862 -0.0896 0.3108 0.134 Uiso 1 1 calc R
C35 C 0.2252(11) -0.1224(7) 0.3502(8) 0.109(4) Uani 1 1 d .
H35 H 0.2207 -0.1862 0.3906 0.131 Uiso 1 1 calc R
C36 C 0.1417(8) -0.0678(7) 0.3265(6) 0.090(3) Uani 1 1 d .
H36 H 0.0685 -0.0870 0.3461 0.108 Uiso 1 1 calc R
C37 C 0.1880(5) 0.2276(5) 0.4690(6) 0.074(2) Uani 1 1 d .
H37A H 0.2054 0.2835 0.5239 0.088 Uiso 1 1 calc R
H37B H 0.1987 0.2636 0.4065 0.088 Uiso 1 1 calc R
C38 C 0.0689(5) 0.1678(5) 0.4567(6) 0.069(2) Uani 1 1 d .
H38A H 0.0567 0.1359 0.5207 0.083 Uiso 1 1 calc R
H38B H 0.0522 0.1090 0.4048 0.083 Uiso 1 1 calc R
C39 C -0.0123(5) 0.2356(5) 0.4267(5) 0.0459(16) Uani 1 1 d .
C40 C 0.3919(8) 0.8041(7) 0.8486(7) 0.122(4) Uani 1 1 d .
H40 H 0.3967 0.7342 0.8365 0.146 Uiso 1 1 calc R
C41 C 0.4664(7) 0.8681(7) 0.9325(7) 0.118(4) Uani 1 1 d .
H41 H 0.5201 0.8405 0.9724 0.142 Uiso 1 1 calc R
C42 C 0.4612(5) 0.9664(4) 0.9554(4) 0.0447(16) Uani 1 1 d .
C43 C 0.3820(6) 1.0005(5) 0.8916(5) 0.078(3) Uani 1 1 d .
H43 H 0.3744 1.0694 0.9031 0.093 Uiso 1 1 calc R
C44 C 0.3129(6) 0.9344(5) 0.8101(5) 0.068(2) Uani 1 1 d .
H44 H 0.2596 0.9609 0.7683 0.081 Uiso 1 1 calc R
N1 N 0.3176(4) 0.8371(4) 0.7879(4) 0.0485(14) Uani 1 1 d .
O1 O -0.0561(4) 0.5235(4) 0.3286(3) 0.0861(18) Uani 1 1 d .
O2 O -0.1939(4) 0.3913(3) 0.2426(3) 0.0558(12) Uani 1 1 d .
O3 O 0.3159(3) 0.7262(3) 0.5817(3) 0.0534(11) Uani 1 1 d .
O4 O 0.1824(4) 0.5891(4) 0.5057(4) 0.0778(16) Uani 1 1 d .
O5 O 0.0174(4) 0.3322(4) 0.4534(4) 0.0819(17) Uani 1 1 d .
O6 O -0.1050(3) 0.1871(3) 0.3723(3) 0.0509(11) 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'
Ca Ca 0.2262 0.3064 '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'
Zn Zn 0.2839 1.4301 '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
C2 Fe1 C4 67.9(3) . .
C2 Fe1 C8 163.9(5) . .
C4 Fe1 C8 109.7(4) . .
C2 Fe1 C9 153.8(5) . .
C4 Fe1 C9 127.0(5) . .
C8 Fe1 C9 40.5(4) . .
C2 Fe1 C10 120.2(5) . .
C4 Fe1 C10 163.3(5) . .
C8 Fe1 C10 66.7(5) . .
C9 Fe1 C10 39.7(4) . .
C2 Fe1 C6 107.7(4) . .
C4 Fe1 C6 155.1(5) . .
C8 Fe1 C6 67.3(5) . .
C9 Fe1 C6 68.0(5) . .
C10 Fe1 C6 40.4(4) . .
C2 Fe1 C5 67.6(3) . .
C4 Fe1 C5 40.8(2) . .
C8 Fe1 C5 121.8(4) . .
C9 Fe1 C5 108.2(4) . .
C10 Fe1 C5 125.9(5) . .
C6 Fe1 C5 162.3(5) . .
C2 Fe1 C3 40.7(3) . .
C4 Fe1 C3 40.5(2) . .
C8 Fe1 C3 127.1(5) . .
C9 Fe1 C3 164.2(5) . .
C10 Fe1 C3 154.7(5) . .
C6 Fe1 C3 120.0(4) . .
C5 Fe1 C3 68.4(3) . .
C2 Fe1 C7 126.5(5) . .
C4 Fe1 C7 120.9(4) . .
C8 Fe1 C7 39.8(4) . .
C9 Fe1 C7 68.1(5) . .
C10 Fe1 C7 67.6(5) . .
C6 Fe1 C7 40.7(4) . .
C5 Fe1 C7 155.7(5) . .
C3 Fe1 C7 108.2(4) . .
C2 Fe1 C1 40.3(2) . .
C4 Fe1 C1 69.0(3) . .
C8 Fe1 C1 155.2(5) . .
C9 Fe1 C1 119.2(4) . .
C10 Fe1 C1 107.0(4) . .
C6 Fe1 C1 124.6(5) . .
C5 Fe1 C1 40.8(2) . .
C3 Fe1 C1 69.0(3) . .
C7 Fe1 C1 162.5(5) . .
C21 Fe2 C18 155.9(5) . .
C21 Fe2 C19 67.1(4) . .
C18 Fe2 C19 125.5(3) . .
C21 Fe2 C23 68.2(4) . .
C18 Fe2 C23 107.5(3) . .
C19 Fe2 C23 39.4(3) . .
C21 Fe2 C22 40.7(4) . .
C18 Fe2 C22 120.7(5) . .
C19 Fe2 C22 66.6(4) . .
C23 Fe2 C22 40.4(3) . .
C21 Fe2 C20 40.0(4) . .
C18 Fe2 C20 162.2(4) . .
C19 Fe2 C20 39.9(3) . .
C23 Fe2 C20 67.4(3) . .
C22 Fe2 C20 67.3(5) . .
C21 Fe2 C17 120.8(4) . .
C18 Fe2 C17 41.7(3) . .
C19 Fe2 C17 163.8(4) . .
C23 Fe2 C17 127.2(4) . .
C22 Fe2 C17 109.2(4) . .
C20 Fe2 C17 154.9(4) . .
C21 Fe2 C16 109.0(4) . .
C18 Fe2 C16 68.6(3) . .
C19 Fe2 C16 154.7(4) . .
C23 Fe2 C16 164.8(4) . .
C22 Fe2 C16 127.9(4) . .
C20 Fe2 C16 120.8(4) . .
C17 Fe2 C16 40.2(3) . .
C21 Fe2 C14 163.1(5) . .
C18 Fe2 C14 40.2(2) . .
C19 Fe2 C14 107.7(3) . .
C23 Fe2 C14 118.8(3) . .
C22 Fe2 C14 153.9(5) . .
C20 Fe2 C14 125.8(4) . .
C17 Fe2 C14 68.7(3) . .
C16 Fe2 C14 68.3(3) . .
C21 Fe2 C15 126.5(5) . .
C18 Fe2 C15 68.0(3) . .
C19 Fe2 C15 120.8(3) . .
C23 Fe2 C15 153.8(4) . .
C22 Fe2 C15 164.3(5) . .
C20 Fe2 C15 108.6(4) . .
C17 Fe2 C15 67.6(3) . .
C16 Fe2 C15 39.8(3) . .
C14 Fe2 C15 40.9(2) . .
C36 Fe3 C35 40.8(3) . .
C36 Fe3 C32 39.8(3) . .
C35 Fe3 C32 67.0(4) . .
C36 Fe3 C28 150.0(4) . .
C35 Fe3 C28 167.9(5) . .
C32 Fe3 C28 118.2(3) . .
C36 Fe3 C30 130.1(4) . .
C35 Fe3 C30 108.0(4) . .
C32 Fe3 C30 168.9(4) . .
C28 Fe3 C30 68.7(3) . .
C36 Fe3 C34 68.5(4) . .
C35 Fe3 C34 40.4(4) . .
C32 Fe3 C34 67.4(3) . .
C28 Fe3 C34 129.5(5) . .
C30 Fe3 C34 115.9(3) . .
C36 Fe3 C33 67.2(3) . .
C35 Fe3 C33 66.9(4) . .
C32 Fe3 C33 39.6(3) . .
C28 Fe3 C33 109.5(3) . .
C30 Fe3 C33 149.1(4) . .
C34 Fe3 C33 39.9(3) . .
C36 Fe3 C29 168.4(4) . .
C35 Fe3 C29 129.6(4) . .
C32 Fe3 C29 150.3(4) . .
C28 Fe3 C29 40.6(3) . .
C30 Fe3 C29 40.4(3) . .
C34 Fe3 C29 108.1(4) . .
C33 Fe3 C29 117.8(4) . .
C36 Fe3 C31 109.2(3) . .
C35 Fe3 C31 117.6(4) . .
C32 Fe3 C31 131.2(3) . .
C28 Fe3 C31 68.2(3) . .
C30 Fe3 C31 41.0(2) . .
C34 Fe3 C31 149.6(4) . .
C33 Fe3 C31 169.2(4) . .
C29 Fe3 C31 67.8(3) . .
C36 Fe3 C27 117.6(3) . .
C35 Fe3 C27 150.3(5) . .
C32 Fe3 C27 110.4(3) . .
C28 Fe3 C27 40.6(2) . .
C30 Fe3 C27 68.6(3) . .
C34 Fe3 C27 168.5(5) . .
C33 Fe3 C27 131.3(3) . .
C29 Fe3 C27 67.9(3) . .
C31 Fe3 C27 40.3(2) . .
O2 Zn1 O6 127.85(19) 2_566 2_566
O2 Zn1 O3 111.59(18) 2_566 .
O6 Zn1 O3 116.19(18) 2_566 .
O2 Zn1 N1 93.38(19) 2_566 .
O6 Zn1 N1 98.49(18) 2_566 .
O3 Zn1 N1 99.13(19) . .
O2 Zn1 Ca1 76.26(12) 2_566 .
O6 Zn1 Ca1 85.45(11) 2_566 .
O3 Zn1 Ca1 88.15(12) . .
N1 Zn1 Ca1 169.05(14) . .
O4 Ca1 O4 180.0 . 2_566
O4 Ca1 O1 94.41(18) . .
O4 Ca1 O1 85.59(18) 2_566 .
O4 Ca1 O1 85.59(18) . 2_566
O4 Ca1 O1 94.41(18) 2_566 2_566
O1 Ca1 O1 180.000(1) . 2_566
O4 Ca1 O5 84.89(17) . 2_566
O4 Ca1 O5 95.11(17) 2_566 2_566
O1 Ca1 O5 91.56(18) . 2_566
O1 Ca1 O5 88.44(18) 2_566 2_566
O4 Ca1 O5 95.11(17) . .
O4 Ca1 O5 84.89(18) 2_566 .
O1 Ca1 O5 88.44(18) . .
O1 Ca1 O5 91.56(18) 2_566 .
O5 Ca1 O5 180.000(1) 2_566 .
O4 Ca1 Zn1 134.22(12) . 2_566
O4 Ca1 Zn1 45.78(12) 2_566 2_566
O1 Ca1 Zn1 60.19(11) . 2_566
O1 Ca1 Zn1 119.81(11) 2_566 2_566
O5 Ca1 Zn1 129.10(11) 2_566 2_566
O5 Ca1 Zn1 50.90(11) . 2_566
O4 Ca1 Zn1 45.78(12) . .
O4 Ca1 Zn1 134.22(12) 2_566 .
O1 Ca1 Zn1 119.81(11) . .
O1 Ca1 Zn1 60.19(11) 2_566 .
O5 Ca1 Zn1 50.90(11) 2_566 .
O5 Ca1 Zn1 129.10(11) . .
Zn1 Ca1 Zn1 180.0 2_566 .
C2 C1 C5 105.7(6) . .
C2 C1 C11 127.4(6) . .
C5 C1 C11 126.9(5) . .
C2 C1 Fe1 68.5(4) . .
C5 C1 Fe1 69.1(4) . .
C11 C1 Fe1 127.1(5) . .
C1 C2 C3 110.9(6) . .
C1 C2 Fe1 71.2(4) . .
C3 C2 Fe1 70.6(5) . .
C1 C2 H2 124.6 . .
C3 C2 H2 124.6 . .
Fe1 C2 H2 124.6 . .
C4 C3 C2 106.4(6) . .
C4 C3 Fe1 69.2(4) . .
C2 C3 Fe1 68.7(4) . .
C4 C3 H3 126.8 . .
C2 C3 H3 126.8 . .
Fe1 C3 H3 126.8 . .
C3 C4 C5 108.5(6) . .
C3 C4 Fe1 70.2(4) . .
C5 C4 Fe1 70.1(4) . .
C3 C4 H4 125.8 . .
C5 C4 H4 125.8 . .
Fe1 C4 H4 125.8 . .
C4 C5 C1 108.5(6) . .
C4 C5 Fe1 69.1(4) . .
C1 C5 Fe1 70.0(4) . .
C4 C5 H5 125.7 . .
C1 C5 H5 125.7 . .
Fe1 C5 H5 125.7 . .
C10 C6 C7 107.1(12) . .
C10 C6 Fe1 69.7(6) . .
C7 C6 Fe1 70.0(6) . .
C10 C6 H6 126.5 . .
C7 C6 H6 126.5 . .
Fe1 C6 H6 126.5 . .
C8 C7 C6 106.9(10) . .
C8 C7 Fe1 69.5(6) . .
C6 C7 Fe1 69.4(6) . .
C8 C7 H7 126.5 . .
C6 C7 H7 126.5 . .
Fe1 C7 H7 126.5 . .
C7 C8 C9 109.7(12) . .
C7 C8 Fe1 70.7(6) . .
C9 C8 Fe1 69.8(6) . .
C7 C8 H8 125.2 . .
C9 C8 H8 125.2 . .
Fe1 C8 H8 125.2 . .
C10 C9 C8 106.7(12) . .
C10 C9 Fe1 70.3(7) . .
C8 C9 Fe1 69.8(6) . .
C10 C9 H9 126.6 . .
C8 C9 H9 126.6 . .
Fe1 C9 H9 126.6 . .
C9 C10 C6 109.6(12) . .
C9 C10 Fe1 70.0(7) . .
C6 C10 Fe1 70.0(6) . .
C9 C10 H10 125.2 . .
C6 C10 H10 125.2 . .
Fe1 C10 H10 125.2 . .
C1 C11 C12 114.0(5) . .
C1 C11 H11A 108.8 . .
C12 C11 H11A 108.8 . .
C1 C11 H11B 108.8 . .
C12 C11 H11B 108.8 . .
H11A C11 H11B 107.6 . .
C11 C12 C13 116.0(5) . .
C11 C12 H12A 108.3 . .
C13 C12 H12A 108.3 . .
C11 C12 H12B 108.3 . .
C13 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
O1 C13 O2 126.2(6) . .
O1 C13 C12 119.3(6) . .
O2 C13 C12 114.5(5) . .
C18 C14 C15 107.1(7) . .
C18 C14 C24 128.6(6) . .
C15 C14 C24 124.1(7) . .
C18 C14 Fe2 68.9(4) . .
C15 C14 Fe2 69.7(4) . .
C24 C14 Fe2 129.2(5) . .
C16 C15 C14 108.5(8) . .
C16 C15 Fe2 69.5(5) . .
C14 C15 Fe2 69.4(4) . .
C16 C15 H15 125.7 . .
C14 C15 H15 125.7 . .
Fe2 C15 H15 125.7 . .
C15 C16 C17 109.0(7) . .
C15 C16 Fe2 70.7(4) . .
C17 C16 Fe2 69.9(4) . .
C15 C16 H16 125.5 . .
C17 C16 H16 125.5 . .
Fe2 C16 H16 125.5 . .
C16 C17 C18 107.0(7) . .
C16 C17 Fe2 69.9(4) . .
C18 C17 Fe2 68.6(4) . .
C16 C17 H17 126.5 . .
C18 C17 H17 126.5 . .
Fe2 C17 H17 126.5 . .
C14 C18 C17 108.3(7) . .
C14 C18 Fe2 70.9(4) . .
C17 C18 Fe2 69.7(4) . .
C14 C18 H18 125.8 . .
C17 C18 H18 125.8 . .
Fe2 C18 H18 125.8 . .
C23 C19 C20 110.0(9) . .
C23 C19 Fe2 70.3(4) . .
C20 C19 Fe2 70.5(5) . .
C23 C19 H19 125.0 . .
C20 C19 H19 125.0 . .
Fe2 C19 H19 125.0 . .
C19 C20 C21 107.5(10) . .
C19 C20 Fe2 69.7(5) . .
C21 C20 Fe2 69.3(6) . .
C19 C20 H20 126.3 . .
C21 C20 H20 126.3 . .
Fe2 C20 H20 126.3 . .
C20 C21 C22 107.5(10) . .
C20 C21 Fe2 70.7(6) . .
C22 C21 Fe2 70.1(6) . .
C20 C21 H21 126.2 . .
C22 C21 H21 126.2 . .
Fe2 C21 H21 126.2 . .
C23 C22 C21 107.8(10) . .
C23 C22 Fe2 69.7(5) . .
C21 C22 Fe2 69.3(6) . .
C23 C22 H22 126.1 . .
C21 C22 H22 126.1 . .
Fe2 C22 H22 126.1 . .
C19 C23 C22 107.2(9) . .
C19 C23 Fe2 70.3(4) . .
C22 C23 Fe2 69.9(5) . .
C19 C23 H23 126.4 . .
C22 C23 H23 126.4 . .
Fe2 C23 H23 126.4 . .
C14 C24 C25 113.7(5) . .
C14 C24 H24A 108.8 . .
C25 C24 H24A 108.8 . .
C14 C24 H24B 108.8 . .
C25 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C24 C25 C26 114.3(5) . .
C24 C25 H25A 108.7 . .
C26 C25 H25A 108.7 . .
C24 C25 H25B 108.7 . .
C26 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
O4 C26 O3 123.0(6) . .
O4 C26 C25 120.1(5) . .
O3 C26 C25 116.8(5) . .
C31 C27 C28 107.4(6) . .
C31 C27 C37 127.6(7) . .
C28 C27 C37 125.1(7) . .
C31 C27 Fe3 69.3(4) . .
C28 C27 Fe3 68.5(4) . .
C37 C27 Fe3 128.6(5) . .
C29 C28 C27 108.0(7) . .
C29 C28 Fe3 70.2(4) . .
C27 C28 Fe3 70.9(4) . .
C29 C28 H28 126.0 . .
C27 C28 H28 126.0 . .
Fe3 C28 H28 126.0 . .
C30 C29 C28 108.8(7) . .
C30 C29 Fe3 69.4(4) . .
C28 C29 Fe3 69.2(4) . .
C30 C29 H29 125.6 . .
C28 C29 H29 125.6 . .
Fe3 C29 H29 125.6 . .
C29 C30 C31 107.2(7) . .
C29 C30 Fe3 70.2(4) . .
C31 C30 Fe3 70.0(4) . .
C29 C30 H30 126.4 . .
C31 C30 H30 126.4 . .
Fe3 C30 H30 126.4 . .
C27 C31 C30 108.5(7) . .
C27 C31 Fe3 70.5(4) . .
C30 C31 Fe3 69.0(4) . .
C27 C31 H31 125.7 . .
C30 C31 H31 125.7 . .
Fe3 C31 H31 125.7 . .
C33 C32 C36 109.2(8) . .
C33 C32 Fe3 70.5(5) . .
C36 C32 Fe3 70.1(4) . .
C33 C32 H32 125.4 . .
C36 C32 H32 125.4 . .
Fe3 C32 H32 125.4 . .
C32 C33 C34 109.0(9) . .
C32 C33 Fe3 69.9(5) . .
C34 C33 Fe3 69.9(5) . .
C32 C33 H33 125.5 . .
C34 C33 H33 125.5 . .
Fe3 C33 H33 125.5 . .
C33 C34 C35 106.6(9) . .
C33 C34 Fe3 70.1(5) . .
C35 C34 Fe3 69.6(5) . .
C33 C34 H34 126.7 . .
C35 C34 H34 126.7 . .
Fe3 C34 H34 126.7 . .
C34 C35 C36 108.4(9) . .
C34 C35 Fe3 70.0(5) . .
C36 C35 Fe3 69.6(5) . .
C34 C35 H35 125.8 . .
C36 C35 H35 125.8 . .
Fe3 C35 H35 125.8 . .
C32 C36 C35 106.7(9) . .
C32 C36 Fe3 70.2(4) . .
C35 C36 Fe3 69.7(5) . .
C32 C36 H36 126.6 . .
C35 C36 H36 126.6 . .
Fe3 C36 H36 126.6 . .
C38 C37 C27 116.3(5) . .
C38 C37 H37A 108.2 . .
C27 C37 H37A 108.2 . .
C38 C37 H37B 108.2 . .
C27 C37 H37B 108.2 . .
H37A C37 H37B 107.4 . .
C37 C38 C39 114.8(5) . .
C37 C38 H38A 108.6 . .
C39 C38 H38A 108.6 . .
C37 C38 H38B 108.6 . .
C39 C38 H38B 108.6 . .
H38A C38 H38B 107.6 . .
O5 C39 O6 125.0(6) . .
O5 C39 C38 119.1(6) . .
O6 C39 C38 115.8(5) . .
N1 C40 C41 123.5(7) . .
N1 C40 H40 118.3 . .
C41 C40 H40 118.3 . .
C42 C41 C40 121.0(7) . .
C42 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
C41 C42 C43 115.2(6) . .
C41 C42 C42 121.1(8) . 2_677
C43 C42 C42 123.7(7) . 2_677
C42 C43 C44 120.9(6) . .
C42 C43 H43 119.6 . .
C44 C43 H43 119.6 . .
N1 C44 C43 123.9(6) . .
N1 C44 H44 118.0 . .
C43 C44 H44 118.0 . .
C40 N1 C44 115.5(6) . .
C40 N1 Zn1 118.2(5) . .
C44 N1 Zn1 126.1(4) . .
C13 O1 Ca1 141.1(4) . .
C13 O2 Zn1 133.1(4) . 2_566
C26 O3 Zn1 110.9(4) . .
C26 O4 Ca1 171.2(5) . .
C39 O5 Ca1 157.8(4) . .
C39 O6 Zn1 117.7(4) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 2.014(8) .
Fe1 C4 2.025(7) .
Fe1 C8 2.025(10) .
Fe1 C9 2.025(11) .
Fe1 C10 2.028(10) .
Fe1 C6 2.032(10) .
Fe1 C5 2.038(6) .
Fe1 C3 2.039(8) .
Fe1 C7 2.040(9) .
Fe1 C1 2.050(7) .
Fe2 C21 2.019(9) .
Fe2 C18 2.023(7) .
Fe2 C19 2.026(7) .
Fe2 C23 2.027(7) .
Fe2 C22 2.029(9) .
Fe2 C20 2.036(9) .
Fe2 C17 2.037(7) .
Fe2 C16 2.037(7) .
Fe2 C14 2.048(7) .
Fe2 C15 2.052(7) .
Fe3 C36 2.021(7) .
Fe3 C35 2.022(8) .
Fe3 C32 2.022(7) .
Fe3 C28 2.023(6) .
Fe3 C30 2.025(7) .
Fe3 C34 2.028(9) .
Fe3 C33 2.031(8) .
Fe3 C29 2.035(6) .
Fe3 C31 2.039(7) .
Fe3 C27 2.055(6) .
Zn1 O2 1.929(4) 2_566
Zn1 O6 1.938(4) 2_566
Zn1 O3 1.958(4) .
Zn1 N1 2.078(4) .
Zn1 Ca1 3.7908(10) .
Ca1 O4 2.275(4) .
Ca1 O4 2.275(4) 2_566
Ca1 O1 2.307(4) .
Ca1 O1 2.307(4) 2_566
Ca1 O5 2.314(4) 2_566
Ca1 O5 2.314(4) .
Ca1 Zn1 3.7908(10) 2_566
C1 C2 1.402(8) .
C1 C5 1.426(8) .
C1 C11 1.502(8) .
C2 C3 1.410(9) .
C2 H2 0.9800 .
C3 C4 1.407(8) .
C3 H3 0.9800 .
C4 C5 1.416(8) .
C4 H4 0.9800 .
C5 H5 0.9800 .
C6 C10 1.401(13) .
C6 C7 1.415(14) .
C6 H6 0.9800 .
C7 C8 1.385(13) .
C7 H7 0.9800 .
C8 C9 1.401(13) .
C8 H8 0.9800 .
C9 C10 1.376(14) .
C9 H9 0.9800 .
C10 H10 0.9800 .
C11 C12 1.510(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.516(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O1 1.228(7) .
C13 O2 1.244(7) .
C14 C18 1.399(9) .
C14 C15 1.432(9) .
C14 C24 1.491(8) .
C15 C16 1.393(10) .
C15 H15 0.9800 .
C16 C17 1.401(10) .
C16 H16 0.9800 .
C17 C18 1.444(9) .
C17 H17 0.9800 .
C18 H18 0.9800 .
C19 C23 1.367(10) .
C19 C20 1.386(11) .
C19 H19 0.9800 .
C20 C21 1.387(13) .
C20 H20 0.9800 .
C21 C22 1.407(13) .
C21 H21 0.9800 .
C22 C23 1.401(12) .
C22 H22 0.9800 .
C23 H23 0.9800 .
C24 C25 1.505(7) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.516(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 O4 1.216(6) .
C26 O3 1.254(6) .
C27 C31 1.409(8) .
C27 C28 1.416(9) .
C27 C37 1.508(8) .
C28 C29 1.408(9) .
C28 H28 0.9800 .
C29 C30 1.401(9) .
C29 H29 0.9800 .
C30 C31 1.423(8) .
C30 H30 0.9800 .
C31 H31 0.9800 .
C32 C33 1.374(10) .
C32 C36 1.376(10) .
C32 H32 0.9800 .
C33 C34 1.386(11) .
C33 H33 0.9800 .
C34 C35 1.400(12) .
C34 H34 0.9800 .
C35 C36 1.408(12) .
C35 H35 0.9800 .
C36 H36 0.9800 .
C37 C38 1.476(8) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.519(8) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 O5 1.224(6) .
C39 O6 1.253(6) .
C40 N1 1.285(8) .
C40 C41 1.408(9) .
C40 H40 0.9300 .
C41 C42 1.318(9) .
C41 H41 0.9300 .
C42 C43 1.356(8) .
C42 C42 1.485(10) 2_677
C43 C44 1.374(8) .
C43 H43 0.9300 .
C44 N1 1.301(7) .
C44 H44 0.9300 .
O2 Zn1 1.929(4) 2_566
O6 Zn1 1.938(4) 2_566
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
O2 Zn1 Ca1 O4 -107.9(2) 2_566 .
O6 Zn1 Ca1 O4 121.3(2) 2_566 .
O3 Zn1 Ca1 O4 4.8(2) . .
N1 Zn1 Ca1 O4 -127.1(8) . .
O2 Zn1 Ca1 O4 72.1(2) 2_566 2_566
O6 Zn1 Ca1 O4 -58.7(2) 2_566 2_566
O3 Zn1 Ca1 O4 -175.2(2) . 2_566
N1 Zn1 Ca1 O4 52.9(8) . 2_566
O2 Zn1 Ca1 O1 -172.2(2) 2_566 .
O6 Zn1 Ca1 O1 57.0(2) 2_566 .
O3 Zn1 Ca1 O1 -59.4(2) . .
N1 Zn1 Ca1 O1 168.6(8) . .
O2 Zn1 Ca1 O1 7.8(2) 2_566 2_566
O6 Zn1 Ca1 O1 -123.0(2) 2_566 2_566
O3 Zn1 Ca1 O1 120.6(2) . 2_566
N1 Zn1 Ca1 O1 -11.4(8) . 2_566
O2 Zn1 Ca1 O5 123.0(2) 2_566 2_566
O6 Zn1 Ca1 O5 -7.8(2) 2_566 2_566
O3 Zn1 Ca1 O5 -124.3(2) . 2_566
N1 Zn1 Ca1 O5 103.8(8) . 2_566
O2 Zn1 Ca1 O5 -57.0(2) 2_566 .
O6 Zn1 Ca1 O5 172.2(2) 2_566 .
O3 Zn1 Ca1 O5 55.7(2) . .
N1 Zn1 Ca1 O5 -76.2(8) . .
O2 Zn1 Ca1 Zn1 -88(100) 2_566 2_566
O6 Zn1 Ca1 Zn1 141(100) 2_566 2_566
O3 Zn1 Ca1 Zn1 25(100) . 2_566
N1 Zn1 Ca1 Zn1 -107(100) . 2_566
C4 Fe1 C1 C2 -80.2(4) . .
C8 Fe1 C1 C2 -171.9(9) . .
C9 Fe1 C1 C2 158.3(7) . .
C10 Fe1 C1 C2 116.9(6) . .
C6 Fe1 C1 C2 76.1(6) . .
C5 Fe1 C1 C2 -117.5(6) . .
C3 Fe1 C1 C2 -36.6(4) . .
C7 Fe1 C1 C2 47.5(14) . .
C2 Fe1 C1 C5 117.5(6) . .
C4 Fe1 C1 C5 37.3(4) . .
C8 Fe1 C1 C5 -54.4(11) . .
C9 Fe1 C1 C5 -84.2(7) . .
C10 Fe1 C1 C5 -125.6(6) . .
C6 Fe1 C1 C5 -166.4(5) . .
C3 Fe1 C1 C5 80.8(4) . .
C7 Fe1 C1 C5 164.9(12) . .
C2 Fe1 C1 C11 -121.3(7) . .
C4 Fe1 C1 C11 158.5(6) . .
C8 Fe1 C1 C11 66.8(11) . .
C9 Fe1 C1 C11 36.9(8) . .
C10 Fe1 C1 C11 -4.4(7) . .
C6 Fe1 C1 C11 -45.2(7) . .
C5 Fe1 C1 C11 121.2(7) . .
C3 Fe1 C1 C11 -158.0(6) . .
C7 Fe1 C1 C11 -73.9(14) . .
C5 C1 C2 C3 0.1(9) . .
C11 C1 C2 C3 -179.4(7) . .
Fe1 C1 C2 C3 59.6(6) . .
C5 C1 C2 Fe1 -59.4(5) . .
C11 C1 C2 Fe1 121.0(8) . .
C4 Fe1 C2 C1 83.1(4) . .
C8 Fe1 C2 C1 167.7(14) . .
C9 Fe1 C2 C1 -47.0(11) . .
C10 Fe1 C2 C1 -80.7(6) . .
C6 Fe1 C2 C1 -122.9(6) . .
C5 Fe1 C2 C1 38.9(4) . .
C3 Fe1 C2 C1 121.3(6) . .
C7 Fe1 C2 C1 -164.0(6) . .
C4 Fe1 C2 C3 -38.2(4) . .
C8 Fe1 C2 C3 46.3(16) . .
C9 Fe1 C2 C3 -168.3(10) . .
C10 Fe1 C2 C3 158.0(6) . .
C6 Fe1 C2 C3 115.7(6) . .
C5 Fe1 C2 C3 -82.4(4) . .
C7 Fe1 C2 C3 74.7(7) . .
C1 Fe1 C2 C3 -121.3(6) . .
C1 C2 C3 C4 -0.7(9) . .
Fe1 C2 C3 C4 59.3(5) . .
C1 C2 C3 Fe1 -59.9(6) . .
C2 Fe1 C3 C4 -118.1(6) . .
C8 Fe1 C3 C4 76.5(6) . .
C9 Fe1 C3 C4 42.6(15) . .
C10 Fe1 C3 C4 -167.3(10) . .
C6 Fe1 C3 C4 159.5(6) . .
C5 Fe1 C3 C4 -37.8(4) . .
C7 Fe1 C3 C4 116.6(6) . .
C1 Fe1 C3 C4 -81.8(4) . .
C4 Fe1 C3 C2 118.1(6) . .
C8 Fe1 C3 C2 -165.4(6) . .
C9 Fe1 C3 C2 160.7(13) . .
C10 Fe1 C3 C2 -49.2(11) . .
C6 Fe1 C3 C2 -82.4(7) . .
C5 Fe1 C3 C2 80.3(4) . .
C7 Fe1 C3 C2 -125.3(6) . .
C1 Fe1 C3 C2 36.3(4) . .
C2 C3 C4 C5 0.9(9) . .
Fe1 C3 C4 C5 59.9(5) . .
C2 C3 C4 Fe1 -58.9(6) . .
C2 Fe1 C4 C3 38.4(4) . .
C8 Fe1 C4 C3 -124.5(6) . .
C9 Fe1 C4 C3 -166.7(6) . .
C10 Fe1 C4 C3 160.9(15) . .
C6 Fe1 C4 C3 -46.1(12) . .
C5 Fe1 C4 C3 119.2(6) . .
C7 Fe1 C4 C3 -82.0(7) . .
C1 Fe1 C4 C3 81.9(4) . .
C2 Fe1 C4 C5 -80.9(4) . .
C8 Fe1 C4 C5 116.2(6) . .
C9 Fe1 C4 C5 74.1(6) . .
C10 Fe1 C4 C5 41.7(16) . .
C6 Fe1 C4 C5 -165.3(10) . .
C3 Fe1 C4 C5 -119.2(6) . .
C7 Fe1 C4 C5 158.8(6) . .
C1 Fe1 C4 C5 -37.3(4) . .
C3 C4 C5 C1 -0.9(8) . .
Fe1 C4 C5 C1 59.1(5) . .
C3 C4 C5 Fe1 -60.0(5) . .
C2 C1 C5 C4 0.5(8) . .
C11 C1 C5 C4 -180.0(7) . .
Fe1 C1 C5 C4 -58.6(5) . .
C2 C1 C5 Fe1 59.0(5) . .
C11 C1 C5 Fe1 -121.4(8) . .
C2 Fe1 C5 C4 81.6(4) . .
C8 Fe1 C5 C4 -83.6(6) . .
C9 Fe1 C5 C4 -126.0(6) . .
C10 Fe1 C5 C4 -166.4(6) . .
C6 Fe1 C5 C4 159.5(13) . .
C3 Fe1 C5 C4 37.6(4) . .
C7 Fe1 C5 C4 -49.0(11) . .
C1 Fe1 C5 C4 120.0(5) . .
C2 Fe1 C5 C1 -38.4(4) . .
C4 Fe1 C5 C1 -120.0(5) . .
C8 Fe1 C5 C1 156.3(6) . .
C9 Fe1 C5 C1 113.9(6) . .
C10 Fe1 C5 C1 73.6(7) . .
C6 Fe1 C5 C1 39.5(14) . .
C3 Fe1 C5 C1 -82.5(4) . .
C7 Fe1 C5 C1 -169.0(10) . .
C2 Fe1 C6 C10 116.2(9) . .
C4 Fe1 C6 C10 -168.4(9) . .
C8 Fe1 C6 C10 -80.2(8) . .
C9 Fe1 C6 C10 -36.3(8) . .
C5 Fe1 C6 C10 44.6(18) . .
C3 Fe1 C6 C10 158.9(8) . .
C7 Fe1 C6 C10 -117.9(12) . .
C1 Fe1 C6 C10 74.9(9) . .
C2 Fe1 C6 C7 -125.9(8) . .
C4 Fe1 C6 C7 -50.5(14) . .
C8 Fe1 C6 C7 37.7(7) . .
C9 Fe1 C6 C7 81.6(8) . .
C10 Fe1 C6 C7 117.9(12) . .
C5 Fe1 C6 C7 162.5(11) . .
C3 Fe1 C6 C7 -83.2(9) . .
C1 Fe1 C6 C7 -167.2(7) . .
C10 C6 C7 C8 0.4(13) . .
Fe1 C6 C7 C8 -59.7(8) . .
C10 C6 C7 Fe1 60.1(8) . .
C2 Fe1 C7 C8 -168.1(7) . .
C4 Fe1 C7 C8 -84.0(8) . .
C9 Fe1 C7 C8 37.0(8) . .
C10 Fe1 C7 C8 80.0(8) . .
C6 Fe1 C7 C8 118.2(11) . .
C5 Fe1 C7 C8 -48.9(14) . .
C3 Fe1 C7 C8 -126.6(8) . .
C1 Fe1 C7 C8 155.5(11) . .
C2 Fe1 C7 C6 73.7(9) . .
C4 Fe1 C7 C6 157.8(7) . .
C8 Fe1 C7 C6 -118.2(11) . .
C9 Fe1 C7 C6 -81.2(8) . .
C10 Fe1 C7 C6 -38.2(7) . .
C5 Fe1 C7 C6 -167.1(8) . .
C3 Fe1 C7 C6 115.2(8) . .
C1 Fe1 C7 C6 37.3(17) . .
C6 C7 C8 C9 0.5(13) . .
Fe1 C7 C8 C9 -59.0(8) . .
C6 C7 C8 Fe1 59.6(8) . .
C2 Fe1 C8 C7 36.6(19) . .
C4 Fe1 C8 C7 115.0(8) . .
C9 Fe1 C8 C7 -120.7(11) . .
C10 Fe1 C8 C7 -82.5(8) . .
C6 Fe1 C8 C7 -38.5(7) . .
C5 Fe1 C8 C7 158.6(7) . .
C3 Fe1 C8 C7 72.9(9) . .
C1 Fe1 C8 C7 -162.7(8) . .
C2 Fe1 C8 C9 157.2(13) . .
C4 Fe1 C8 C9 -124.3(8) . .
C10 Fe1 C8 C9 38.2(7) . .
C6 Fe1 C8 C9 82.2(8) . .
C5 Fe1 C8 C9 -80.7(9) . .
C3 Fe1 C8 C9 -166.5(7) . .
C7 Fe1 C8 C9 120.7(11) . .
C1 Fe1 C8 C9 -42.0(14) . .
C7 C8 C9 C10 -1.3(13) . .
Fe1 C8 C9 C10 -60.9(8) . .
C7 C8 C9 Fe1 59.5(8) . .
C2 Fe1 C9 C10 -48.6(13) . .
C4 Fe1 C9 C10 -166.1(7) . .
C8 Fe1 C9 C10 117.3(11) . .
C6 Fe1 C9 C10 36.9(8) . .
C5 Fe1 C9 C10 -124.7(8) . .
C3 Fe1 C9 C10 160.5(12) . .
C7 Fe1 C9 C10 80.9(8) . .
C1 Fe1 C9 C10 -81.5(8) . .
C2 Fe1 C9 C8 -165.9(8) . .
C4 Fe1 C9 C8 76.6(8) . .
C10 Fe1 C9 C8 -117.3(11) . .
C6 Fe1 C9 C8 -80.4(7) . .
C5 Fe1 C9 C8 118.0(7) . .
C3 Fe1 C9 C8 43.2(18) . .
C7 Fe1 C9 C8 -36.4(7) . .
C1 Fe1 C9 C8 161.2(7) . .
C8 C9 C10 C6 1.6(14) . .
Fe1 C9 C10 C6 -58.9(8) . .
C8 C9 C10 Fe1 60.5(8) . .
C7 C6 C10 C9 -1.3(14) . .
Fe1 C6 C10 C9 59.0(9) . .
C7 C6 C10 Fe1 -60.3(8) . .
C2 Fe1 C10 C9 157.4(7) . .
C4 Fe1 C10 C9 42.1(19) . .
C8 Fe1 C10 C9 -38.9(7) . .
C6 Fe1 C10 C9 -120.8(12) . .
C5 Fe1 C10 C9 74.5(9) . .
C3 Fe1 C10 C9 -167.7(7) . .
C7 Fe1 C10 C9 -82.3(8) . .
C1 Fe1 C10 C9 115.5(8) . .
C2 Fe1 C10 C6 -81.8(9) . .
C4 Fe1 C10 C6 162.8(12) . .
C8 Fe1 C10 C6 81.9(8) . .
C9 Fe1 C10 C6 120.8(12) . .
C5 Fe1 C10 C6 -164.7(7) . .
C3 Fe1 C10 C6 -47.0(14) . .
C7 Fe1 C10 C6 38.5(8) . .
C1 Fe1 C10 C6 -123.7(8) . .
C2 C1 C11 C12 -160.3(7) . .
C5 C1 C11 C12 20.2(11) . .
Fe1 C1 C11 C12 -70.4(8) . .
C1 C11 C12 C13 179.8(6) . .
C11 C12 C13 O1 -24.8(10) . .
C11 C12 C13 O2 156.9(6) . .
C21 Fe2 C14 C18 166.2(11) . .
C19 Fe2 C14 C18 -124.5(5) . .
C23 Fe2 C14 C18 -83.1(5) . .
C22 Fe2 C14 C18 -51.7(10) . .
C20 Fe2 C14 C18 -164.8(5) . .
C17 Fe2 C14 C18 38.7(4) . .
C16 Fe2 C14 C18 82.0(5) . .
C15 Fe2 C14 C18 118.6(6) . .
C21 Fe2 C14 C15 47.5(13) . .
C18 Fe2 C14 C15 -118.6(6) . .
C19 Fe2 C14 C15 116.8(5) . .
C23 Fe2 C14 C15 158.3(5) . .
C22 Fe2 C14 C15 -170.3(8) . .
C20 Fe2 C14 C15 76.6(6) . .
C17 Fe2 C14 C15 -80.0(5) . .
C16 Fe2 C14 C15 -36.6(5) . .
C21 Fe2 C14 C24 -70.5(14) . .
C18 Fe2 C14 C24 123.3(8) . .
C19 Fe2 C14 C24 -1.2(7) . .
C23 Fe2 C14 C24 40.2(7) . .
C22 Fe2 C14 C24 71.6(11) . .
C20 Fe2 C14 C24 -41.5(7) . .
C17 Fe2 C14 C24 162.0(7) . .
C16 Fe2 C14 C24 -154.7(7) . .
C15 Fe2 C14 C24 -118.1(8) . .
C18 C14 C15 C16 -0.3(8) . .
C24 C14 C15 C16 -177.0(7) . .
Fe2 C14 C15 C16 58.7(5) . .
C18 C14 C15 Fe2 -59.0(5) . .
C24 C14 C15 Fe2 124.3(7) . .
C21 Fe2 C15 C16 75.3(7) . .
C18 Fe2 C15 C16 -82.5(5) . .
C19 Fe2 C15 C16 158.3(5) . .
C23 Fe2 C15 C16 -167.4(7) . .
C22 Fe2 C15 C16 44.0(17) . .
C20 Fe2 C15 C16 116.2(6) . .
C17 Fe2 C15 C16 -37.3(5) . .
C14 Fe2 C15 C16 -120.2(7) . .
C21 Fe2 C15 C14 -164.5(6) . .
C18 Fe2 C15 C14 37.7(4) . .
C19 Fe2 C15 C14 -81.6(5) . .
C23 Fe2 C15 C14 -47.3(9) . .
C22 Fe2 C15 C14 164.1(14) . .
C20 Fe2 C15 C14 -123.7(5) . .
C17 Fe2 C15 C14 82.8(5) . .
C16 Fe2 C15 C14 120.2(7) . .
C14 C15 C16 C17 1.0(9) . .
Fe2 C15 C16 C17 59.6(6) . .
C14 C15 C16 Fe2 -58.6(5) . .
C21 Fe2 C16 C15 -124.7(7) . .
C18 Fe2 C16 C15 80.9(5) . .
C19 Fe2 C16 C15 -48.1(10) . .
C23 Fe2 C16 C15 158.4(11) . .
C22 Fe2 C16 C15 -166.2(6) . .
C20 Fe2 C16 C15 -82.2(7) . .
C17 Fe2 C16 C15 119.8(7) . .
C14 Fe2 C16 C15 37.5(5) . .
C21 Fe2 C16 C17 115.6(7) . .
C18 Fe2 C16 C17 -38.9(5) . .
C19 Fe2 C16 C17 -167.9(7) . .
C23 Fe2 C16 C17 38.6(15) . .
C22 Fe2 C16 C17 74.0(7) . .
C20 Fe2 C16 C17 158.0(6) . .
C14 Fe2 C16 C17 -82.2(5) . .
C15 Fe2 C16 C17 -119.8(7) . .
C15 C16 C17 C18 -1.2(9) . .
Fe2 C16 C17 C18 58.8(5) . .
C15 C16 C17 Fe2 -60.0(6) . .
C21 Fe2 C17 C16 -83.3(7) . .
C18 Fe2 C17 C16 118.5(7) . .
C19 Fe2 C17 C16 161.3(11) . .
C23 Fe2 C17 C16 -168.2(5) . .
C22 Fe2 C17 C16 -126.6(6) . .
C20 Fe2 C17 C16 -49.2(11) . .
C14 Fe2 C17 C16 81.2(5) . .
C15 Fe2 C17 C16 37.0(5) . .
C21 Fe2 C17 C18 158.2(6) . .
C19 Fe2 C17 C18 42.8(14) . .
C23 Fe2 C17 C18 73.3(6) . .
C22 Fe2 C17 C18 114.9(6) . .
C20 Fe2 C17 C18 -167.8(9) . .
C16 Fe2 C17 C18 -118.5(7) . .
C14 Fe2 C17 C18 -37.3(4) . .
C15 Fe2 C17 C18 -81.6(5) . .
C15 C14 C18 C17 -0.4(8) . .
C24 C14 C18 C17 176.1(7) . .
Fe2 C14 C18 C17 -59.9(5) . .
C15 C14 C18 Fe2 59.5(5) . .
C24 C14 C18 Fe2 -124.0(7) . .
C16 C17 C18 C14 1.0(8) . .
Fe2 C17 C18 C14 60.6(5) . .
C16 C17 C18 Fe2 -59.6(5) . .
C21 Fe2 C18 C14 -170.2(9) . .
C19 Fe2 C18 C14 74.6(5) . .
C23 Fe2 C18 C14 114.2(5) . .
C22 Fe2 C18 C14 156.3(5) . .
C20 Fe2 C18 C14 44.0(13) . .
C17 Fe2 C18 C14 -118.9(7) . .
C16 Fe2 C18 C14 -81.3(5) . .
C15 Fe2 C18 C14 -38.3(4) . .
C21 Fe2 C18 C17 -51.3(11) . .
C19 Fe2 C18 C17 -166.5(5) . .
C23 Fe2 C18 C17 -126.9(6) . .
C22 Fe2 C18 C17 -84.8(6) . .
C20 Fe2 C18 C17 162.9(11) . .
C16 Fe2 C18 C17 37.6(5) . .
C14 Fe2 C18 C17 118.9(7) . .
C15 Fe2 C18 C17 80.6(5) . .
C21 Fe2 C19 C23 -83.1(6) . .
C18 Fe2 C19 C23 73.3(6) . .
C22 Fe2 C19 C23 -38.7(6) . .
C20 Fe2 C19 C23 -120.8(8) . .
C17 Fe2 C19 C23 39.6(14) . .
C16 Fe2 C19 C23 -169.4(7) . .
C14 Fe2 C19 C23 114.1(5) . .
C15 Fe2 C19 C23 156.9(5) . .
C21 Fe2 C19 C20 37.7(7) . .
C18 Fe2 C19 C20 -166.0(6) . .
C23 Fe2 C19 C20 120.8(8) . .
C22 Fe2 C19 C20 82.1(7) . .
C17 Fe2 C19 C20 160.3(11) . .
C16 Fe2 C19 C20 -48.6(11) . .
C14 Fe2 C19 C20 -125.2(6) . .
C15 Fe2 C19 C20 -82.3(7) . .
C23 C19 C20 C21 0.2(10) . .
Fe2 C19 C20 C21 -59.2(7) . .
C23 C19 C20 Fe2 59.4(6) . .
C21 Fe2 C20 C19 -118.8(10) . .
C18 Fe2 C20 C19 40.2(15) . .
C23 Fe2 C20 C19 -36.2(5) . .
C22 Fe2 C20 C19 -80.2(6) . .
C17 Fe2 C20 C19 -167.2(8) . .
C16 Fe2 C20 C19 158.1(6) . .
C14 Fe2 C20 C19 73.8(7) . .
C15 Fe2 C20 C19 116.0(6) . .
C18 Fe2 C20 C21 159.1(11) . .
C19 Fe2 C20 C21 118.8(10) . .
C23 Fe2 C20 C21 82.6(7) . .
C22 Fe2 C20 C21 38.7(6) . .
C17 Fe2 C20 C21 -48.4(13) . .
C16 Fe2 C20 C21 -83.1(8) . .
C14 Fe2 C20 C21 -167.3(6) . .
C15 Fe2 C20 C21 -125.1(7) . .
C19 C20 C21 C22 -1.3(11) . .
Fe2 C20 C21 C22 -60.7(7) . .
C19 C20 C21 Fe2 59.4(6) . .
C18 Fe2 C21 C20 -164.5(7) . .
C19 Fe2 C21 C20 -37.6(6) . .
C23 Fe2 C21 C20 -80.3(6) . .
C22 Fe2 C21 C20 -117.8(10) . .
C17 Fe2 C21 C20 158.3(6) . .
C16 Fe2 C21 C20 115.6(7) . .
C14 Fe2 C21 C20 37.8(16) . .
C15 Fe2 C21 C20 74.7(7) . .
C18 Fe2 C21 C22 -46.7(12) . .
C19 Fe2 C21 C22 80.2(6) . .
C23 Fe2 C21 C22 37.5(6) . .
C20 Fe2 C21 C22 117.8(10) . .
C17 Fe2 C21 C22 -83.9(7) . .
C16 Fe2 C21 C22 -126.6(7) . .
C14 Fe2 C21 C22 155.5(10) . .
C15 Fe2 C21 C22 -167.5(6) . .
C20 C21 C22 C23 1.9(12) . .
Fe2 C21 C22 C23 -59.2(7) . .
C20 C21 C22 Fe2 61.1(7) . .
C21 Fe2 C22 C23 119.3(9) . .
C18 Fe2 C22 C23 -80.9(6) . .
C19 Fe2 C22 C23 37.8(5) . .
C20 Fe2 C22 C23 81.3(6) . .
C17 Fe2 C22 C23 -125.4(6) . .
C16 Fe2 C22 C23 -166.5(5) . .
C14 Fe2 C22 C23 -44.8(11) . .
C15 Fe2 C22 C23 159.2(12) . .
C18 Fe2 C22 C21 159.8(6) . .
C19 Fe2 C22 C21 -81.5(7) . .
C23 Fe2 C22 C21 -119.3(9) . .
C20 Fe2 C22 C21 -38.0(6) . .
C17 Fe2 C22 C21 115.3(7) . .
C16 Fe2 C22 C21 74.2(8) . .
C14 Fe2 C22 C21 -164.1(8) . .
C15 Fe2 C22 C21 39.9(18) . .
C20 C19 C23 C22 1.0(9) . .
Fe2 C19 C23 C22 60.5(6) . .
C20 C19 C23 Fe2 -59.5(6) . .
C21 C22 C23 C19 -1.8(10) . .
Fe2 C22 C23 C19 -60.7(5) . .
C21 C22 C23 Fe2 58.9(7) . .
C21 Fe2 C23 C19 80.0(6) . .
C18 Fe2 C23 C19 -125.2(5) . .
C22 Fe2 C23 C19 117.7(8) . .
C20 Fe2 C23 C19 36.6(5) . .
C17 Fe2 C23 C19 -167.1(5) . .
C16 Fe2 C23 C19 162.5(12) . .
C14 Fe2 C23 C19 -83.0(6) . .
C15 Fe2 C23 C19 -49.7(9) . .
C21 Fe2 C23 C22 -37.7(7) . .
C18 Fe2 C23 C22 117.1(7) . .
C19 Fe2 C23 C22 -117.7(8) . .
C20 Fe2 C23 C22 -81.1(7) . .
C17 Fe2 C23 C22 75.2(7) . .
C16 Fe2 C23 C22 44.8(15) . .
C14 Fe2 C23 C22 159.3(7) . .
C15 Fe2 C23 C22 -167.4(8) . .
C18 C14 C24 C25 25.0(10) . .
C15 C14 C24 C25 -159.0(6) . .
Fe2 C14 C24 C25 -68.3(8) . .
C14 C24 C25 C26 -173.8(5) . .
C24 C25 C26 O4 -7.2(8) . .
C24 C25 C26 O3 171.5(5) . .
C36 Fe3 C27 C31 87.5(5) . .
C35 Fe3 C27 C31 51.4(8) . .
C32 Fe3 C27 C31 130.5(4) . .
C28 Fe3 C27 C31 -119.5(6) . .
C30 Fe3 C27 C31 -37.7(4) . .
C34 Fe3 C27 C31 -153.0(15) . .
C33 Fe3 C27 C31 170.4(5) . .
C29 Fe3 C27 C31 -81.3(4) . .
C36 Fe3 C27 C28 -153.0(5) . .
C35 Fe3 C27 C28 170.9(7) . .
C32 Fe3 C27 C28 -110.0(5) . .
C30 Fe3 C27 C28 81.8(5) . .
C34 Fe3 C27 C28 -33.5(17) . .
C33 Fe3 C27 C28 -70.1(6) . .
C29 Fe3 C27 C28 38.2(4) . .
C31 Fe3 C27 C28 119.5(6) . .
C36 Fe3 C27 C37 -34.7(8) . .
C35 Fe3 C27 C37 -70.7(10) . .
C32 Fe3 C27 C37 8.4(8) . .
C28 Fe3 C27 C37 118.4(8) . .
C30 Fe3 C27 C37 -159.8(7) . .
C34 Fe3 C27 C37 84.8(17) . .
C33 Fe3 C27 C37 48.3(8) . .
C29 Fe3 C27 C37 156.6(8) . .
C31 Fe3 C27 C37 -122.1(8) . .
C31 C27 C28 C29 -2.1(7) . .
C37 C27 C28 C29 176.5(6) . .
Fe3 C27 C28 C29 -60.6(5) . .
C31 C27 C28 Fe3 58.5(5) . .
C37 C27 C28 Fe3 -122.9(6) . .
C36 Fe3 C28 C29 171.7(7) . .
C35 Fe3 C28 C29 -40(2) . .
C32 Fe3 C28 C29 -152.8(5) . .
C30 Fe3 C28 C29 36.7(5) . .
C34 Fe3 C28 C29 -69.9(7) . .
C33 Fe3 C28 C29 -110.3(6) . .
C31 Fe3 C28 C29 81.0(5) . .
C27 Fe3 C28 C29 118.3(7) . .
C36 Fe3 C28 C27 53.5(9) . .
C35 Fe3 C28 C27 -158.0(17) . .
C32 Fe3 C28 C27 88.9(5) . .
C30 Fe3 C28 C27 -81.5(4) . .
C34 Fe3 C28 C27 171.8(5) . .
C33 Fe3 C28 C27 131.4(5) . .
C29 Fe3 C28 C27 -118.3(7) . .
C31 Fe3 C28 C27 -37.3(4) . .
C27 C28 C29 C30 2.8(8) . .
Fe3 C28 C29 C30 -58.3(5) . .
C27 C28 C29 Fe3 61.1(5) . .
C36 Fe3 C29 C30 -38(2) . .
C35 Fe3 C29 C30 -69.3(7) . .
C32 Fe3 C29 C30 175.1(6) . .
C28 Fe3 C29 C30 120.7(7) . .
C34 Fe3 C29 C30 -109.0(6) . .
C33 Fe3 C29 C30 -151.3(5) . .
C31 Fe3 C29 C30 38.8(4) . .
C27 Fe3 C29 C30 82.4(5) . .
C36 Fe3 C29 C28 -159.0(17) . .
C35 Fe3 C29 C28 170.0(6) . .
C32 Fe3 C29 C28 54.5(8) . .
C30 Fe3 C29 C28 -120.7(7) . .
C34 Fe3 C29 C28 130.3(6) . .
C33 Fe3 C29 C28 88.0(6) . .
C31 Fe3 C29 C28 -81.8(5) . .
C27 Fe3 C29 C28 -38.2(5) . .
C28 C29 C30 C31 -2.4(8) . .
Fe3 C29 C30 C31 -60.5(5) . .
C28 C29 C30 Fe3 58.2(5) . .
C36 Fe3 C30 C29 170.6(5) . .
C35 Fe3 C30 C29 130.7(6) . .
C32 Fe3 C30 C29 -167.4(14) . .
C28 Fe3 C30 C29 -36.9(4) . .
C34 Fe3 C30 C29 87.7(6) . .
C33 Fe3 C30 C29 55.7(8) . .
C31 Fe3 C30 C29 -117.7(6) . .
C27 Fe3 C30 C29 -80.7(5) . .
C36 Fe3 C30 C31 -71.7(6) . .
C35 Fe3 C30 C31 -111.6(6) . .
C32 Fe3 C30 C31 -49.7(17) . .
C28 Fe3 C30 C31 80.8(4) . .
C34 Fe3 C30 C31 -154.5(6) . .
C33 Fe3 C30 C31 173.5(6) . .
C29 Fe3 C30 C31 117.7(6) . .
C27 Fe3 C30 C31 37.0(4) . .
C28 C27 C31 C30 0.6(8) . .
C37 C27 C31 C30 -177.9(6) . .
Fe3 C27 C31 C30 58.7(5) . .
C28 C27 C31 Fe3 -58.0(5) . .
C37 C27 C31 Fe3 123.4(7) . .
C29 C30 C31 C27 1.1(8) . .
Fe3 C30 C31 C27 -59.6(5) . .
C29 C30 C31 Fe3 60.7(5) . .
C36 Fe3 C31 C27 -110.4(5) . .
C35 Fe3 C31 C27 -154.1(5) . .
C32 Fe3 C31 C27 -71.4(5) . .
C28 Fe3 C31 C27 37.6(4) . .
C30 Fe3 C31 C27 119.8(6) . .
C34 Fe3 C31 C27 169.7(7) . .
C33 Fe3 C31 C27 -42.0(18) . .
C29 Fe3 C31 C27 81.6(4) . .
C36 Fe3 C31 C30 129.8(5) . .
C35 Fe3 C31 C30 86.1(6) . .
C32 Fe3 C31 C30 168.8(5) . .
C28 Fe3 C31 C30 -82.2(5) . .
C34 Fe3 C31 C30 49.9(9) . .
C33 Fe3 C31 C30 -161.8(16) . .
C29 Fe3 C31 C30 -38.2(4) . .
C27 Fe3 C31 C30 -119.8(6) . .
C36 Fe3 C32 C33 -120.0(8) . .
C35 Fe3 C32 C33 -81.0(6) . .
C28 Fe3 C32 C33 86.9(6) . .
C30 Fe3 C32 C33 -146.6(15) . .
C34 Fe3 C32 C33 -37.0(6) . .
C29 Fe3 C32 C33 50.0(9) . .
C31 Fe3 C32 C33 171.7(5) . .
C27 Fe3 C32 C33 130.9(5) . .
C35 Fe3 C32 C36 39.0(6) . .
C28 Fe3 C32 C36 -153.1(6) . .
C30 Fe3 C32 C36 -26.6(18) . .
C34 Fe3 C32 C36 83.1(6) . .
C33 Fe3 C32 C36 120.0(8) . .
C29 Fe3 C32 C36 170.0(6) . .
C31 Fe3 C32 C36 -68.3(7) . .
C27 Fe3 C32 C36 -109.1(6) . .
C36 C32 C33 C34 -0.4(10) . .
Fe3 C32 C33 C34 59.2(6) . .
C36 C32 C33 Fe3 -59.6(6) . .
C36 Fe3 C33 C32 37.0(5) . .
C35 Fe3 C33 C32 81.4(6) . .
C28 Fe3 C33 C32 -111.0(5) . .
C30 Fe3 C33 C32 168.1(6) . .
C34 Fe3 C33 C32 120.2(8) . .
C29 Fe3 C33 C32 -154.6(5) . .
C31 Fe3 C33 C32 -35(2) . .
C27 Fe3 C33 C32 -70.5(6) . .
C36 Fe3 C33 C34 -83.2(6) . .
C35 Fe3 C33 C34 -38.8(6) . .
C32 Fe3 C33 C34 -120.2(8) . .
C28 Fe3 C33 C34 128.8(7) . .
C30 Fe3 C33 C34 48.0(10) . .
C29 Fe3 C33 C34 85.2(7) . .
C31 Fe3 C33 C34 -155.5(16) . .
C27 Fe3 C33 C34 169.4(6) . .
C32 C33 C34 C35 1.2(10) . .
Fe3 C33 C34 C35 60.3(6) . .
C32 C33 C34 Fe3 -59.1(6) . .
C36 Fe3 C34 C33 79.8(6) . .
C35 Fe3 C34 C33 117.4(9) . .
C32 Fe3 C34 C33 36.7(5) . .
C28 Fe3 C34 C33 -72.0(7) . .
C30 Fe3 C34 C33 -154.9(6) . .
C29 Fe3 C34 C33 -112.0(6) . .
C31 Fe3 C34 C33 171.2(6) . .
C27 Fe3 C34 C33 -44.2(18) . .
C36 Fe3 C34 C35 -37.6(6) . .
C32 Fe3 C34 C35 -80.7(6) . .
C28 Fe3 C34 C35 170.7(6) . .
C30 Fe3 C34 C35 87.7(7) . .
C33 Fe3 C34 C35 -117.4(9) . .
C29 Fe3 C34 C35 130.6(6) . .
C31 Fe3 C34 C35 53.8(9) . .
C27 Fe3 C34 C35 -161.6(14) . .
C33 C34 C35 C36 -1.5(11) . .
Fe3 C34 C35 C36 59.2(6) . .
C33 C34 C35 Fe3 -60.7(6) . .
C36 Fe3 C35 C34 119.6(9) . .
C32 Fe3 C35 C34 81.5(6) . .
C28 Fe3 C35 C34 -37(2) . .
C30 Fe3 C35 C34 -109.1(6) . .
C33 Fe3 C35 C34 38.3(6) . .
C29 Fe3 C35 C34 -69.5(8) . .
C31 Fe3 C35 C34 -152.6(6) . .
C27 Fe3 C35 C34 172.7(6) . .
C32 Fe3 C35 C36 -38.1(5) . .
C28 Fe3 C35 C36 -156.4(16) . .
C30 Fe3 C35 C36 131.3(6) . .
C34 Fe3 C35 C36 -119.6(9) . .
C33 Fe3 C35 C36 -81.3(6) . .
C29 Fe3 C35 C36 170.9(5) . .
C31 Fe3 C35 C36 87.8(6) . .
C27 Fe3 C35 C36 53.1(10) . .
C33 C32 C36 C35 -0.6(10) . .
Fe3 C32 C36 C35 -60.4(6) . .
C33 C32 C36 Fe3 59.8(6) . .
C34 C35 C36 C32 1.3(10) . .
Fe3 C35 C36 C32 60.7(6) . .
C34 C35 C36 Fe3 -59.4(6) . .
C35 Fe3 C36 C32 -117.4(9) . .
C28 Fe3 C36 C32 53.0(10) . .
C30 Fe3 C36 C32 173.6(5) . .
C34 Fe3 C36 C32 -80.1(6) . .
C33 Fe3 C36 C32 -36.8(5) . .
C29 Fe3 C36 C32 -154.7(16) . .
C31 Fe3 C36 C32 132.3(5) . .
C27 Fe3 C36 C32 89.2(6) . .
C32 Fe3 C36 C35 117.4(9) . .
C28 Fe3 C36 C35 170.4(7) . .
C30 Fe3 C36 C35 -69.1(8) . .
C34 Fe3 C36 C35 37.3(6) . .
C33 Fe3 C36 C35 80.5(6) . .
C29 Fe3 C36 C35 -37(2) . .
C31 Fe3 C36 C35 -110.3(7) . .
C27 Fe3 C36 C35 -153.4(6) . .
C31 C27 C37 C38 -32.8(11) . .
C28 C27 C37 C38 148.9(7) . .
Fe3 C27 C37 C38 59.7(10) . .
C27 C37 C38 C39 -176.3(6) . .
C37 C38 C39 O5 -29.0(10) . .
C37 C38 C39 O6 148.6(6) . .
N1 C40 C41 C42 2.2(17) . .
C40 C41 C42 C43 -1.5(14) . .
C40 C41 C42 C42 179.3(9) . 2_677
C41 C42 C43 C44 0.6(12) . .
C42 C42 C43 C44 179.8(8) 2_677 .
C42 C43 C44 N1 -0.2(13) . .
C41 C40 N1 C44 -1.7(14) . .
C41 C40 N1 Zn1 -177.7(8) . .
C43 C44 N1 C40 0.7(12) . .
C43 C44 N1 Zn1 176.3(6) . .
O2 Zn1 N1 C40 40.1(7) 2_566 .
O6 Zn1 N1 C40 169.2(7) 2_566 .
O3 Zn1 N1 C40 -72.4(7) . .
Ca1 Zn1 N1 C40 58.8(12) . .
O2 Zn1 N1 C44 -135.4(6) 2_566 .
O6 Zn1 N1 C44 -6.3(6) 2_566 .
O3 Zn1 N1 C44 112.1(6) . .
Ca1 Zn1 N1 C44 -116.7(8) . .
O2 C13 O1 Ca1 -25.5(13) . .
C12 C13 O1 Ca1 156.4(6) . .
O4 Ca1 O1 C13 159.6(8) . .
O4 Ca1 O1 C13 -20.4(8) 2_566 .
O1 Ca1 O1 C13 -49(100) 2_566 .
O5 Ca1 O1 C13 -115.4(8) 2_566 .
O5 Ca1 O1 C13 64.6(8) . .
Zn1 Ca1 O1 C13 19.9(7) 2_566 .
Zn1 Ca1 O1 C13 -160.1(7) . .
O1 C13 O2 Zn1 5.7(11) . 2_566
C12 C13 O2 Zn1 -176.2(4) . 2_566
O4 C26 O3 Zn1 6.6(7) . .
C25 C26 O3 Zn1 -172.0(4) . .
O2 Zn1 O3 C26 67.7(4) 2_566 .
O6 Zn1 O3 C26 -90.8(4) 2_566 .
N1 Zn1 O3 C26 165.0(4) . .
Ca1 Zn1 O3 C26 -6.8(4) . .
O3 C26 O4 Ca1 15(3) . .
C25 C26 O4 Ca1 -166(3) . .
O4 Ca1 O4 C26 29(100) 2_566 .
O1 Ca1 O4 C26 109(3) . .
O1 Ca1 O4 C26 -71(3) 2_566 .
O5 Ca1 O4 C26 18(3) 2_566 .
O5 Ca1 O4 C26 -162(3) . .
Zn1 Ca1 O4 C26 161(3) 2_566 .
Zn1 Ca1 O4 C26 -19(3) . .
O6 C39 O5 Ca1 30.7(17) . .
C38 C39 O5 Ca1 -151.9(10) . .
O4 Ca1 O5 C39 -174.0(13) . .
O4 Ca1 O5 C39 6.0(13) 2_566 .
O1 Ca1 O5 C39 -79.7(13) . .
O1 Ca1 O5 C39 100.3(13) 2_566 .
O5 Ca1 O5 C39 -81(100) 2_566 .
Zn1 Ca1 O5 C39 -27.9(12) 2_566 .
Zn1 Ca1 O5 C39 152.1(12) . .
O5 C39 O6 Zn1 -1.0(9) . 2_566
C38 C39 O6 Zn1 -178.4(4) . 2_566
