#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509750.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_4509750
loop_
_publ_author_name
'Liu, Lin'
'Li, Zifeng'
'Wang, Baolan'
'Li, Gang'
'Wang, Lipeng'
'Meng, Xiangru'
'He, Zhanhang'
_publ_section_title
;
 Polymeric Frameworks Constructed from Bulky Carboxylates and
 4,4′-Bipyridine Linkages: Synthesis, Crystal Structures, and
 Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5244
_journal_paper_doi               10.1021/cg9007747
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C53 H48 Cd Fe2 N4 O7'
_chemical_formula_weight         1077.05
_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                108.218(8)
_cell_angle_beta                 103.065(8)
_cell_angle_gamma                102.821(6)
_cell_formula_units_Z            2
_cell_length_a                   11.752(6)
_cell_length_b                   13.457(7)
_cell_length_c                   17.688(13)
_cell_measurement_reflns_used    6363
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.42
_cell_volume                     2455(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8607
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.7952
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         3.439
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8607
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1096
_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)+(0.1519P)²+27.1189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3154
_refine_ls_wR_factor_ref         0.3228
_reflns_number_gt                6921
_reflns_number_total             8607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9007747sup2.cif
_cod_data_source_block           c
_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        2455(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509750
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
Cd1 Cd 0.58615(7) 0.66506(6) 0.53318(5) 0.0379(3) Uani 1 1 d .
Fe1 Fe 1.2995(2) 1.79901(15) 0.92370(11) 0.0610(6) Uani 1 1 d .
Fe2 Fe 0.3191(2) 0.08362(18) -0.33958(12) 0.0677(6) Uani 1 1 d .
O1 O 1.1737(10) 1.4851(7) 0.7675(7) 0.073(3) Uani 1 1 d .
O2 O 0.6644(11) 0.8432(8) 0.5583(7) 0.082(3) Uani 1 1 d .
O3 O 0.6916(12) 0.8383(10) 0.6822(8) 0.092(4) Uani 1 1 d .
O4 O 0.2582(14) 0.1230(9) -0.1374(6) 0.095(4) Uani 1 1 d .
O5 O 0.4221(11) 0.4432(9) 0.3931(6) 0.072(3) Uani 1 1 d .
O6 O 0.5296(6) 0.5995(7) 0.3924(5) 0.0453(18) Uani 1 1 d .
O7 O 0.911(4) 0.877(4) 0.824(3) 0.308(18) Uani 1 1 d DU
H7D H 0.8475 0.8670 0.7844 0.463 Uiso 1 1 d R
N1 N 0.9702(11) 1.3510(9) 0.7640(8) 0.065(3) Uani 1 1 d .
H1D H 1.0455 1.3636 0.7649 0.077 Uiso 1 1 calc R
N2 N 0.3225(16) 0.3107(11) -0.0020(7) 0.085(4) Uani 1 1 d .
H2D H 0.3127 0.2412 -0.0224 0.102 Uiso 1 1 calc R
N3 N 0.3909(8) 0.6673(8) 0.5325(6) 0.046(2) Uani 1 1 d .
N4 N -0.2229(8) 0.6450(9) 0.5289(6) 0.048(2) Uani 1 1 d .
C1 C 1.267(2) 1.7438(13) 1.0155(10) 0.083(5) Uani 1 1 d .
H1 H 1.2156 1.6701 1.0058 0.099 Uiso 1 1 calc R
C2 C 1.226(2) 1.8371(15) 1.0202(10) 0.087(5) Uani 1 1 d .
H2 H 1.1424 1.8406 1.0162 0.104 Uiso 1 1 calc R
C3 C 1.334(2) 1.9258(13) 1.0361(10) 0.095(6) Uani 1 1 d .
H3 H 1.3350 2.0012 1.0427 0.114 Uiso 1 1 calc R
C4 C 1.434(2) 1.8884(17) 1.0390(9) 0.096(6) Uani 1 1 d .
H4 H 1.5186 1.9320 1.0491 0.115 Uiso 1 1 calc R
C5 C 1.391(2) 1.7741(15) 1.0258(10) 0.084(5) Uani 1 1 d .
H5 H 1.4419 1.7255 1.0249 0.101 Uiso 1 1 calc R
C6 C 1.3335(15) 1.7060(14) 0.8170(9) 0.070(4) Uani 1 1 d .
H6 H 1.3854 1.6580 0.8152 0.084 Uiso 1 1 calc R
C7 C 1.3726(17) 1.8190(13) 0.8318(9) 0.076(5) Uani 1 1 d .
H7 H 1.4571 1.8629 0.8418 0.091 Uiso 1 1 calc R
C8 C 1.2696(17) 1.8609(12) 0.8317(9) 0.074(5) Uani 1 1 d .
H8 H 1.2717 1.9368 0.8400 0.089 Uiso 1 1 calc R
C9 C 1.1661(15) 1.7737(10) 0.8189(8) 0.065(4) Uani 1 1 d .
H9 H 1.0829 1.7776 0.8154 0.078 Uiso 1 1 calc R
C10 C 1.2041(13) 1.6742(10) 0.8075(7) 0.055(3) Uani 1 1 d .
C11 C 1.1301(13) 1.5610(11) 0.7914(8) 0.059(3) Uani 1 1 d .
C12 C 1.0122(14) 1.5448(12) 0.8061(10) 0.070(4) Uani 1 1 d .
H12 H 0.9872 1.6061 0.8261 0.084 Uiso 1 1 calc R
C13 C 0.9344(14) 1.4413(13) 0.7917(10) 0.071(4) Uani 1 1 d .
C14 C 0.8093(17) 1.4279(17) 0.8043(16) 0.102(6) Uani 1 1 d .
H14A H 0.7459 1.3908 0.7507 0.153 Uiso 1 1 calc R
H14B H 0.8027 1.4991 0.8319 0.153 Uiso 1 1 calc R
H14C H 0.8001 1.3851 0.8383 0.153 Uiso 1 1 calc R
C15 C 0.8979(12) 1.2368(11) 0.7335(9) 0.059(3) Uani 1 1 d .
C16 C 0.884(2) 1.1731(15) 0.6556(14) 0.117(9) Uani 1 1 d .
H16 H 0.9204 1.2041 0.6232 0.140 Uiso 1 1 calc R
C17 C 0.814(2) 1.0568(12) 0.6191(13) 0.102(7) Uani 1 1 d .
H17 H 0.7986 1.0135 0.5631 0.122 Uiso 1 1 calc R
C18 C 0.7701(12) 1.0136(10) 0.6735(8) 0.052(3) Uani 1 1 d .
C19 C 0.785(2) 1.0783(15) 0.7520(11) 0.101(7) Uani 1 1 d .
H19 H 0.7511 1.0473 0.7851 0.121 Uiso 1 1 calc R
C20 C 0.852(2) 1.1920(13) 0.7866(10) 0.096(7) Uani 1 1 d .
H20 H 0.8645 1.2354 0.8422 0.115 Uiso 1 1 calc R
C21 C 0.7028(12) 0.8889(11) 0.6356(10) 0.058(3) Uani 1 1 d .
C22 C 0.4899(19) 0.175(2) -0.3255(18) 0.117(8) Uani 1 1 d .
H22 H 0.5131 0.2523 -0.3206 0.140 Uiso 1 1 calc R
C23 C 0.450(2) 0.084(2) -0.3998(14) 0.104(7) Uani 1 1 d .
H23 H 0.4409 0.0828 -0.4566 0.125 Uiso 1 1 calc R
C24 C 0.432(3) -0.003(2) -0.375(3) 0.139(11) Uani 1 1 d .
H24 H 0.3992 -0.0794 -0.4165 0.167 Uiso 1 1 calc R
C25 C 0.448(4) 0.019(4) -0.297(3) 0.154(13) Uani 1 1 d .
H25 H 0.4402 -0.0325 -0.2690 0.184 Uiso 1 1 calc R
C26 C 0.496(2) 0.141(4) -0.2580(14) 0.152(14) Uani 1 1 d .
H26 H 0.5248 0.1877 -0.1980 0.183 Uiso 1 1 calc R
C27 C 0.2064(16) 0.1801(16) -0.3305(9) 0.078(4) Uani 1 1 d .
H27 H 0.2317 0.2600 -0.3158 0.093 Uiso 1 1 calc R
C28 C 0.1652(17) 0.0967(17) -0.4138(10) 0.085(5) Uani 1 1 d .
H28 H 0.1585 0.1100 -0.4658 0.102 Uiso 1 1 calc R
C29 C 0.1369(17) -0.0057(17) -0.4080(10) 0.092(6) Uani 1 1 d .
H29 H 0.1088 -0.0765 -0.4557 0.110 Uiso 1 1 calc R
C30 C 0.1641(18) 0.0072(15) -0.3197(10) 0.086(5) Uani 1 1 d .
H30 H 0.1524 -0.0505 -0.2969 0.103 Uiso 1 1 calc R
C31 C 0.2053(15) 0.1271(13) -0.2741(8) 0.067(4) Uani 1 1 d .
C32 C 0.2460(17) 0.1803(13) -0.1792(9) 0.072(4) Uani 1 1 d .
C33 C 0.2644(17) 0.2940(13) -0.1436(9) 0.074(4) Uani 1 1 d .
H33 H 0.2524 0.3300 -0.1805 0.089 Uiso 1 1 calc R
C34 C 0.2985(19) 0.3571(14) -0.0593(9) 0.082(5) Uani 1 1 d .
C35 C 0.299(3) 0.4741(14) -0.0306(10) 0.112(8) Uani 1 1 d .
H35A H 0.2778 0.4925 0.0203 0.168 Uiso 1 1 calc R
H35B H 0.2398 0.4831 -0.0732 0.168 Uiso 1 1 calc R
H35C H 0.3794 0.5220 -0.0203 0.168 Uiso 1 1 calc R
C36 C 0.3606(16) 0.3594(12) 0.0846(8) 0.068(4) Uani 1 1 d .
C37 C 0.3138(17) 0.2974(11) 0.1304(8) 0.072(4) Uani 1 1 d .
H37 H 0.2584 0.2264 0.1017 0.087 Uiso 1 1 calc R
C38 C 0.3519(14) 0.3442(11) 0.2174(8) 0.064(4) Uani 1 1 d .
H38 H 0.3214 0.3034 0.2465 0.077 Uiso 1 1 calc R
C39 C 0.4328(11) 0.4485(10) 0.2619(7) 0.049(3) Uani 1 1 d .
C40 C 0.4821(13) 0.5066(12) 0.2190(7) 0.056(3) Uani 1 1 d .
H40 H 0.5394 0.5766 0.2483 0.067 Uiso 1 1 calc R
C41 C 0.4458(16) 0.4600(13) 0.1311(9) 0.070(4) Uani 1 1 d .
H41 H 0.4818 0.4999 0.1034 0.084 Uiso 1 1 calc R
C42 C 0.4670(10) 0.5011(11) 0.3559(7) 0.046(3) Uani 1 1 d .
C43 C 0.2996(13) 0.6410(16) 0.4630(9) 0.074(5) Uani 1 1 d .
H43 H 0.3175 0.6256 0.4127 0.089 Uiso 1 1 calc R
C44 C 0.1792(14) 0.6348(17) 0.4598(9) 0.079(5) Uani 1 1 d .
H44 H 0.1195 0.6144 0.4084 0.094 Uiso 1 1 calc R
C45 C 0.1473(10) 0.6583(9) 0.5315(7) 0.044(2) Uani 1 1 d .
C46 C 0.2412(13) 0.6836(17) 0.6037(9) 0.077(5) Uani 1 1 d .
H46 H 0.2250 0.6971 0.6544 0.093 Uiso 1 1 calc R
C47 C 0.3589(12) 0.6893(16) 0.6020(9) 0.073(5) Uani 1 1 d .
H47 H 0.4202 0.7099 0.6527 0.088 Uiso 1 1 calc R
C48 C 0.0184(9) 0.6524(9) 0.5297(7) 0.042(2) Uani 1 1 d .
C49 C -0.0736(12) 0.6268(14) 0.4584(8) 0.064(4) Uani 1 1 d .
H49 H -0.0578 0.6109 0.4074 0.077 Uiso 1 1 calc R
C50 C -0.1905(11) 0.6241(15) 0.4608(9) 0.068(4) Uani 1 1 d .
H50 H -0.2511 0.6060 0.4102 0.082 Uiso 1 1 calc R
C51 C -0.1336(13) 0.6676(19) 0.5979(9) 0.092(7) Uani 1 1 d .
H51 H -0.1521 0.6832 0.6479 0.111 Uiso 1 1 calc R
C52 C -0.0139(13) 0.670(2) 0.6015(9) 0.096(7) Uani 1 1 d .
H52 H 0.0439 0.6833 0.6520 0.115 Uiso 1 1 calc R
C53 C 0.996(6) 0.988(5) 0.878(4) 0.32(2) Uani 1 1 d DU
H53A H 1.0753 0.9938 0.8711 0.477 Uiso 1 1 calc R
H53B H 1.0026 0.9996 0.9357 0.477 Uiso 1 1 calc R
H53C H 0.9651 1.0417 0.8634 0.477 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O2 Cd1 O5 137.7(4) . 2_666
O2 Cd1 O6 98.3(4) . .
O5 Cd1 O6 123.4(4) 2_666 .
O2 Cd1 N3 96.6(4) . .
O5 Cd1 N3 89.1(4) 2_666 .
O6 Cd1 N3 92.1(3) . .
O2 Cd1 N4 88.6(4) . 1_655
O5 Cd1 N4 87.7(4) 2_666 1_655
O6 Cd1 N4 86.1(3) . 1_655
N3 Cd1 N4 174.7(4) . 1_655
C9 Fe1 C8 40.6(6) . .
C9 Fe1 C5 159.5(7) . .
C8 Fe1 C5 159.5(8) . .
C9 Fe1 C1 123.5(8) . .
C8 Fe1 C1 158.8(9) . .
C5 Fe1 C1 39.0(8) . .
C9 Fe1 C3 122.0(8) . .
C8 Fe1 C3 107.2(7) . .
C5 Fe1 C3 66.6(8) . .
C1 Fe1 C3 67.3(7) . .
C9 Fe1 C2 106.1(8) . .
C8 Fe1 C2 121.7(8) . .
C5 Fe1 C2 67.3(8) . .
C1 Fe1 C2 40.6(7) . .
C3 Fe1 C2 40.8(8) . .
C9 Fe1 C7 68.8(7) . .
C8 Fe1 C7 41.2(7) . .
C5 Fe1 C7 124.3(8) . .
C1 Fe1 C7 159.1(8) . .
C3 Fe1 C7 123.1(7) . .
C2 Fe1 C7 158.7(7) . .
C9 Fe1 C4 156.9(8) . .
C8 Fe1 C4 122.1(7) . .
C5 Fe1 C4 40.8(8) . .
C1 Fe1 C4 67.3(8) . .
C3 Fe1 C4 39.0(8) . .
C2 Fe1 C4 67.9(9) . .
C7 Fe1 C4 108.2(8) . .
C9 Fe1 C10 42.3(5) . .
C8 Fe1 C10 68.9(5) . .
C5 Fe1 C10 123.7(6) . .
C1 Fe1 C10 109.0(6) . .
C3 Fe1 C10 160.0(9) . .
C2 Fe1 C10 123.4(7) . .
C7 Fe1 C10 67.6(6) . .
C4 Fe1 C10 159.7(8) . .
C9 Fe1 C6 69.6(6) . .
C8 Fe1 C6 68.5(7) . .
C5 Fe1 C6 109.5(7) . .
C1 Fe1 C6 124.5(7) . .
C3 Fe1 C6 158.0(9) . .
C2 Fe1 C6 160.0(7) . .
C7 Fe1 C6 39.6(6) . .
C4 Fe1 C6 123.6(8) . .
C10 Fe1 C6 40.5(6) . .
C25 Fe2 C31 121.1(11) . .
C25 Fe2 C22 68.7(14) . .
C31 Fe2 C22 127.8(9) . .
C25 Fe2 C24 36.7(13) . .
C31 Fe2 C24 154.4(12) . .
C22 Fe2 C24 64.5(11) . .
C25 Fe2 C30 105.3(13) . .
C31 Fe2 C30 42.2(7) . .
C22 Fe2 C30 164.7(10) . .
C24 Fe2 C30 119.6(11) . .
C25 Fe2 C27 156.5(13) . .
C31 Fe2 C27 40.1(6) . .
C22 Fe2 C27 109.6(9) . .
C24 Fe2 C27 165.1(13) . .
C30 Fe2 C27 69.9(8) . .
C25 Fe2 C26 42.6(14) . .
C31 Fe2 C26 108.8(9) . .
C22 Fe2 C26 40.2(12) . .
C24 Fe2 C26 64.6(14) . .
C30 Fe2 C26 126.1(10) . .
C27 Fe2 C26 120.7(13) . .
C25 Fe2 C23 66.9(12) . .
C31 Fe2 C23 164.5(9) . .
C22 Fe2 C23 39.6(10) . .
C24 Fe2 C23 38.9(11) . .
C30 Fe2 C23 152.4(9) . .
C27 Fe2 C23 127.7(9) . .
C26 Fe2 C23 67.2(10) . .
C25 Fe2 C28 160.6(15) . .
C31 Fe2 C28 68.3(6) . .
C22 Fe2 C28 120.8(11) . .
C24 Fe2 C28 128.5(13) . .
C30 Fe2 C28 69.5(8) . .
C27 Fe2 C28 41.0(7) . .
C26 Fe2 C28 155.1(15) . .
C23 Fe2 C28 108.6(8) . .
C25 Fe2 C29 124.9(15) . .
C31 Fe2 C29 68.5(7) . .
C22 Fe2 C29 153.1(11) . .
C24 Fe2 C29 110.9(11) . .
C30 Fe2 C29 41.8(7) . .
C27 Fe2 C29 67.6(8) . .
C26 Fe2 C29 164.8(14) . .
C23 Fe2 C29 119.4(9) . .
C28 Fe2 C29 39.3(8) . .
C21 O2 Cd1 104.6(10) . .
C42 O5 Cd1 158.4(9) . 2_666
C42 O6 Cd1 115.7(7) . .
C53 O7 H7D 122.0 . .
C13 N1 C15 128.2(13) . .
C13 N1 H1D 115.9 . .
C15 N1 H1D 115.9 . .
C34 N2 C36 129.0(14) . .
C34 N2 H2D 115.5 . .
C36 N2 H2D 115.5 . .
C43 N3 C47 114.5(10) . .
C43 N3 Cd1 123.1(8) . .
C47 N3 Cd1 122.4(8) . .
C50 N4 C51 114.5(10) . .
C50 N4 Cd1 123.6(8) . 1_455
C51 N4 Cd1 121.4(8) . 1_455
C5 C1 C2 108.8(17) . .
C5 C1 Fe1 70.0(10) . .
C2 C1 Fe1 69.8(9) . .
C5 C1 H1 125.6 . .
C2 C1 H1 125.6 . .
Fe1 C1 H1 125.6 . .
C1 C2 C3 106(2) . .
C1 C2 Fe1 69.7(10) . .
C3 C2 Fe1 69.6(11) . .
C1 C2 H2 127.2 . .
C3 C2 H2 127.2 . .
Fe1 C2 H2 127.2 . .
C4 C3 C2 109.8(17) . .
C4 C3 Fe1 70.7(10) . .
C2 C3 Fe1 69.6(9) . .
C4 C3 H3 125.1 . .
C2 C3 H3 125.1 . .
Fe1 C3 H3 125.1 . .
C3 C4 C5 106.7(19) . .
C3 C4 Fe1 70.3(10) . .
C5 C4 Fe1 68.9(9) . .
C3 C4 H4 126.6 . .
C5 C4 H4 126.6 . .
Fe1 C4 H4 126.6 . .
C1 C5 C4 109.2(18) . .
C1 C5 Fe1 71.0(9) . .
C4 C5 Fe1 70.3(9) . .
C1 C5 H5 125.4 . .
C4 C5 H5 125.4 . .
Fe1 C5 H5 125.4 . .
C7 C6 C10 107.6(15) . .
C7 C6 Fe1 69.1(10) . .
C10 C6 Fe1 68.8(8) . .
C7 C6 H6 126.2 . .
C10 C6 H6 126.2 . .
Fe1 C6 H6 126.2 . .
C6 C7 C8 109.5(14) . .
C6 C7 Fe1 71.3(9) . .
C8 C7 Fe1 68.8(9) . .
C6 C7 H7 125.2 . .
C8 C7 H7 125.2 . .
Fe1 C7 H7 125.2 . .
C9 C8 C7 107.9(13) . .
C9 C8 Fe1 68.6(8) . .
C7 C8 Fe1 70.0(8) . .
C9 C8 H8 126.1 . .
C7 C8 H8 126.1 . .
Fe1 C8 H8 126.1 . .
C8 C9 C10 107.6(15) . .
C8 C9 Fe1 70.9(8) . .
C10 C9 Fe1 70.7(7) . .
C8 C9 H9 126.2 . .
C10 C9 H9 126.2 . .
Fe1 C9 H9 126.2 . .
C6 C10 C9 107.3(13) . .
C6 C10 C11 123.5(13) . .
C9 C10 C11 129.1(14) . .
C6 C10 Fe1 70.7(8) . .
C9 C10 Fe1 67.1(7) . .
C11 C10 Fe1 126.3(9) . .
O1 C11 C12 123.5(13) . .
O1 C11 C10 118.0(13) . .
C12 C11 C10 118.4(13) . .
C13 C12 C11 123.0(14) . .
C13 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
N1 C13 C12 119.5(15) . .
N1 C13 C14 119.5(15) . .
C12 C13 C14 121.1(15) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 120.9(14) . .
C16 C15 N1 117.9(14) . .
C20 C15 N1 121.0(13) . .
C15 C16 C17 122.1(17) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C18 C17 C16 115.8(16) . .
C18 C17 H17 122.1 . .
C16 C17 H17 122.1 . .
C19 C18 C17 121.3(14) . .
C19 C18 C21 123.4(13) . .
C17 C18 C21 115.3(12) . .
C18 C19 C20 122.4(16) . .
C18 C19 H19 118.8 . .
C20 C19 H19 118.8 . .
C15 C20 C19 117.1(14) . .
C15 C20 H20 121.4 . .
C19 C20 H20 121.4 . .
O3 C21 O2 122.8(14) . .
O3 C21 C18 119.8(14) . .
O2 C21 C18 117.4(12) . .
C23 C22 C26 110(3) . .
C23 C22 Fe2 71.5(14) . .
C26 C22 Fe2 71.1(16) . .
C23 C22 H22 125.2 . .
C26 C22 H22 125.2 . .
Fe2 C22 H22 125.2 . .
C24 C23 C22 104(2) . .
C24 C23 Fe2 69.6(14) . .
C22 C23 Fe2 68.9(13) . .
C24 C23 H23 127.9 . .
C22 C23 H23 127.9 . .
Fe2 C23 H23 127.9 . .
C25 C24 C23 116(3) . .
C25 C24 Fe2 71.0(17) . .
C23 C24 Fe2 71.5(13) . .
C25 C24 H24 121.6 . .
C23 C24 H24 121.6 . .
Fe2 C24 H24 121.6 . .
C24 C25 C26 105(3) . .
C24 C25 Fe2 72.3(18) . .
C26 C25 Fe2 70.1(15) . .
C24 C25 H25 127.4 . .
C26 C25 H25 127.4 . .
Fe2 C25 H25 127.4 . .
C22 C26 C25 105(2) . .
C22 C26 Fe2 68.7(12) . .
C25 C26 Fe2 67.3(16) . .
C22 C26 H26 127.6 . .
C25 C26 H26 127.6 . .
Fe2 C26 H26 127.6 . .
C31 C27 C28 107.9(16) . .
C31 C27 Fe2 69.0(9) . .
C28 C27 Fe2 69.9(10) . .
C31 C27 H27 126.1 . .
C28 C27 H27 126.1 . .
Fe2 C27 H27 126.1 . .
C29 C28 C27 108.4(15) . .
C29 C28 Fe2 70.7(11) . .
C27 C28 Fe2 69.1(9) . .
C29 C28 H28 125.8 . .
C27 C28 H28 125.8 . .
Fe2 C28 H28 125.8 . .
C28 C29 C30 110.2(15) . .
C28 C29 Fe2 70.0(10) . .
C30 C29 Fe2 68.3(10) . .
C28 C29 H29 124.8 . .
C30 C29 H29 124.8 . .
Fe2 C29 H29 124.8 . .
C31 C30 C29 103.5(15) . .
C31 C30 Fe2 68.1(10) . .
C29 C30 Fe2 69.9(11) . .
C31 C30 H30 128.2 . .
C29 C30 H30 128.2 . .
Fe2 C30 H30 128.2 . .
C27 C31 C30 110.0(13) . .
C27 C31 C32 127.3(15) . .
C30 C31 C32 122.6(14) . .
C27 C31 Fe2 70.9(10) . .
C30 C31 Fe2 69.7(10) . .
C32 C31 Fe2 123.5(12) . .
O4 C32 C33 123.4(13) . .
O4 C32 C31 119.5(14) . .
C33 C32 C31 117.0(13) . .
C34 C33 C32 126.0(15) . .
C34 C33 H33 117.0 . .
C32 C33 H33 117.0 . .
N2 C34 C33 119.9(15) . .
N2 C34 C35 119.5(13) . .
C33 C34 C35 120.4(14) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C41 C36 N2 124.8(15) . .
C41 C36 C37 116.5(12) . .
N2 C36 C37 118.5(14) . .
C38 C37 C36 119.6(13) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C39 C38 C37 122.0(13) . .
C39 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C38 C39 C40 118.9(11) . .
C38 C39 C42 121.5(12) . .
C40 C39 C42 119.6(11) . .
C39 C40 C41 119.8(13) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C36 C41 C40 123.0(13) . .
C36 C41 H41 118.5 . .
C40 C41 H41 118.5 . .
O6 C42 O5 123.2(11) . .
O6 C42 C39 119.1(11) . .
O5 C42 C39 117.4(12) . .
N3 C43 C44 124.5(12) . .
N3 C43 H43 117.8 . .
C44 C43 H43 117.8 . .
C45 C44 C43 120.6(12) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C44 C45 C46 115.1(11) . .
C44 C45 C48 121.6(11) . .
C46 C45 C48 123.3(11) . .
C45 C46 C47 120.9(12) . .
C45 C46 H46 119.6 . .
C47 C46 H46 119.6 . .
N3 C47 C46 124.4(12) . .
N3 C47 H47 117.8 . .
C46 C47 H47 117.8 . .
C49 C48 C52 116.0(11) . .
C49 C48 C45 123.0(11) . .
C52 C48 C45 121.0(11) . .
C48 C49 C50 120.3(12) . .
C48 C49 H49 119.8 . .
C50 C49 H49 119.8 . .
N4 C50 C49 124.9(12) . .
N4 C50 H50 117.5 . .
C49 C50 H50 117.5 . .
N4 C51 C52 124.7(12) . .
N4 C51 H51 117.6 . .
C52 C51 H51 117.6 . .
C48 C52 C51 119.4(13) . .
C48 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
O7 C53 H53A 109.5 . .
O7 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
O7 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.227(10) .
Cd1 O5 2.240(9) 2_666
Cd1 O6 2.245(8) .
Cd1 N3 2.299(9) .
Cd1 N4 2.334(9) 1_655
Fe1 C9 2.016(14) .
Fe1 C8 2.046(13) .
Fe1 C5 2.047(16) .
Fe1 C1 2.059(16) .
Fe1 C3 2.060(16) .
Fe1 C2 2.060(18) .
Fe1 C7 2.063(17) .
Fe1 C4 2.065(15) .
Fe1 C10 2.066(11) .
Fe1 C6 2.091(16) .
Fe2 C25 2.02(3) .
Fe2 C31 2.023(16) .
Fe2 C22 2.02(2) .
Fe2 C24 2.03(2) .
Fe2 C30 2.045(19) .
Fe2 C27 2.048(17) .
Fe2 C26 2.06(2) .
Fe2 C23 2.06(2) .
Fe2 C28 2.058(17) .
Fe2 C29 2.066(18) .
O1 C11 1.243(17) .
O2 C21 1.234(18) .
O3 C21 1.234(18) .
O4 C32 1.233(18) .
O5 C42 1.270(16) .
O5 Cd1 2.240(9) 2_666
O6 C42 1.238(15) .
O7 C53 1.46(2) .
O7 H7D 0.8500 .
N1 C13 1.36(2) .
N1 C15 1.438(17) .
N1 H1D 0.8600 .
N2 C34 1.36(2) .
N2 C36 1.380(17) .
N2 H2D 0.8600 .
N3 C43 1.324(17) .
N3 C47 1.329(17) .
N4 C50 1.312(17) .
N4 C51 1.314(18) .
N4 Cd1 2.334(9) 1_455
C1 C5 1.37(3) .
C1 C2 1.43(3) .
C1 H1 0.9800 .
C2 C3 1.44(3) .
C2 H2 0.9800 .
C3 C4 1.38(3) .
C3 H3 0.9800 .
C4 C5 1.43(3) .
C4 H4 0.9800 .
C5 H5 0.9800 .
C6 C7 1.41(2) .
C6 C10 1.44(2) .
C6 H6 0.9800 .
C7 C8 1.44(3) .
C7 H7 0.9800 .
C8 C9 1.41(2) .
C8 H8 0.9800 .
C9 C10 1.472(19) .
C9 H9 0.9800 .
C10 C11 1.479(18) .
C11 C12 1.45(2) .
C12 C13 1.39(2) .
C12 H12 0.9300 .
C13 C14 1.52(2) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.33(2) .
C15 C20 1.41(2) .
C16 C17 1.45(2) .
C16 H16 0.9300 .
C17 C18 1.40(2) .
C17 H17 0.9300 .
C18 C19 1.33(2) .
C18 C21 1.535(17) .
C19 C20 1.41(2) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C22 C23 1.38(3) .
C22 C26 1.40(4) .
C22 H22 0.9800 .
C23 C24 1.36(4) .
C23 H23 0.9800 .
C24 C25 1.28(4) .
C24 H24 0.9800 .
C25 C26 1.48(5) .
C25 H25 0.9800 .
C26 H26 0.9800 .
C27 C31 1.40(2) .
C27 C28 1.44(2) .
C27 H27 0.9800 .
C28 C29 1.39(3) .
C28 H28 0.9800 .
C29 C30 1.47(2) .
C29 H29 0.9800 .
C30 C31 1.47(2) .
C30 H30 0.9800 .
C31 C32 1.514(18) .
C32 C33 1.40(2) .
C33 C34 1.38(2) .
C33 H33 0.9300 .
C34 C35 1.49(2) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C41 1.36(2) .
C36 C37 1.44(2) .
C37 C38 1.388(19) .
C37 H37 0.9300 .
C38 C39 1.368(18) .
C38 H38 0.9300 .
C39 C40 1.375(19) .
C39 C42 1.505(15) .
C40 C41 1.401(19) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C43 C44 1.387(19) .
C43 H43 0.9300 .
C44 C45 1.366(18) .
C44 H44 0.9300 .
C45 C46 1.374(18) .
C45 C48 1.492(15) .
C46 C47 1.376(18) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.351(17) .
C48 C52 1.371(18) .
C49 C50 1.376(18) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.39(2) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 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
N1 H1D O1 0.86 1.94 2.633(16) 136.4
N2 H2D O4 0.86 2.00 2.691(17) 136.2
O7 H7D O3 0.85 2.13 2.98(5) 177.8
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
O5 Cd1 O2 C21 -7.2(13) 2_666
O6 Cd1 O2 C21 -178.1(10) .
N3 Cd1 O2 C21 88.7(10) .
N4 Cd1 O2 C21 -92.3(10) 1_655
O2 Cd1 O6 C42 -171.2(8) .
O5 Cd1 O6 C42 16.1(8) 2_666
N3 Cd1 O6 C42 -74.2(7) .
N4 Cd1 O6 C42 100.8(7) 1_655
O2 Cd1 N3 C43 95.1(13) .
O5 Cd1 N3 C43 -126.9(13) 2_666
O6 Cd1 N3 C43 -3.5(13) .
N4 Cd1 N3 C43 -74(4) 1_655
O2 Cd1 N3 C47 -88.8(13) .
O5 Cd1 N3 C47 49.2(13) 2_666
O6 Cd1 N3 C47 172.6(12) .
N4 Cd1 N3 C47 102(4) 1_655
C9 Fe1 C1 C5 165.3(10) .
C8 Fe1 C1 C5 -159.1(16) .
C3 Fe1 C1 C5 -80.5(13) .
C2 Fe1 C1 C5 -119.9(16) .
C7 Fe1 C1 C5 44(2) .
C4 Fe1 C1 C5 -38.0(12) .
C10 Fe1 C1 C5 120.6(11) .
C6 Fe1 C1 C5 78.2(12) .
C9 Fe1 C1 C2 -74.8(13) .
C8 Fe1 C1 C2 -39(2) .
C5 Fe1 C1 C2 119.9(16) .
C3 Fe1 C1 C2 39.5(13) .
C7 Fe1 C1 C2 163.7(17) .
C4 Fe1 C1 C2 81.9(13) .
C10 Fe1 C1 C2 -119.5(12) .
C6 Fe1 C1 C2 -161.9(11) .
C5 C1 C2 C3 -1.4(17) .
Fe1 C1 C2 C3 -60.7(11) .
C5 C1 C2 Fe1 59.3(12) .
C9 Fe1 C2 C1 123.1(11) .
C8 Fe1 C2 C1 164.4(11) .
C5 Fe1 C2 C1 -36.3(11) .
C3 Fe1 C2 C1 -116.2(17) .
C7 Fe1 C2 C1 -164.0(18) .
C4 Fe1 C2 C1 -80.5(13) .
C10 Fe1 C2 C1 80.2(13) .
C6 Fe1 C2 C1 49(3) .
C9 Fe1 C2 C3 -120.6(12) .
C8 Fe1 C2 C3 -79.3(14) .
C5 Fe1 C2 C3 80.0(13) .
C1 Fe1 C2 C3 116.2(17) .
C7 Fe1 C2 C3 -48(3) .
C4 Fe1 C2 C3 35.7(11) .
C10 Fe1 C2 C3 -163.6(11) .
C6 Fe1 C2 C3 164.8(19) .
C1 C2 C3 C4 1.3(18) .
Fe1 C2 C3 C4 -59.5(12) .
C1 C2 C3 Fe1 60.8(11) .
C9 Fe1 C3 C4 -162.0(11) .
C8 Fe1 C3 C4 -120.2(13) .
C5 Fe1 C3 C4 39.0(12) .
C1 Fe1 C3 C4 81.6(13) .
C2 Fe1 C3 C4 120.9(17) .
C7 Fe1 C3 C4 -77.8(14) .
C10 Fe1 C3 C4 164.6(16) .
C6 Fe1 C3 C4 -45(2) .
C9 Fe1 C3 C2 77.1(13) .
C8 Fe1 C3 C2 119.0(12) .
C5 Fe1 C3 C2 -81.8(12) .
C1 Fe1 C3 C2 -39.3(12) .
C7 Fe1 C3 C2 161.3(11) .
C4 Fe1 C3 C2 -120.9(17) .
C10 Fe1 C3 C2 44(2) .
C6 Fe1 C3 C2 -166.1(16) .
C2 C3 C4 C5 -0.8(18) .
Fe1 C3 C4 C5 -59.5(10) .
C2 C3 C4 Fe1 58.8(11) .
C9 Fe1 C4 C3 42(3) .
C8 Fe1 C4 C3 77.2(14) .
C5 Fe1 C4 C3 -117.8(18) .
C1 Fe1 C4 C3 -81.3(13) .
C2 Fe1 C4 C3 -37.3(12) .
C7 Fe1 C4 C3 120.4(12) .
C10 Fe1 C4 C3 -164.9(17) .
C6 Fe1 C4 C3 161.3(11) .
C9 Fe1 C4 C5 159.5(18) .
C8 Fe1 C4 C5 -165.0(12) .
C1 Fe1 C4 C5 36.4(12) .
C3 Fe1 C4 C5 117.8(18) .
C2 Fe1 C4 C5 80.5(13) .
C7 Fe1 C4 C5 -121.8(13) .
C10 Fe1 C4 C5 -47(3) .
C6 Fe1 C4 C5 -80.9(14) .
C2 C1 C5 C4 1.0(18) .
Fe1 C1 C5 C4 60.1(11) .
C2 C1 C5 Fe1 -59.2(11) .
C3 C4 C5 C1 -0.1(18) .
Fe1 C4 C5 C1 -60.5(11) .
C3 C4 C5 Fe1 60.4(11) .
C9 Fe1 C5 C1 -37(3) .
C8 Fe1 C5 C1 158.4(19) .
C3 Fe1 C5 C1 82.2(12) .
C2 Fe1 C5 C1 37.7(11) .
C7 Fe1 C5 C1 -162.7(10) .
C4 Fe1 C5 C1 119.6(17) .
C10 Fe1 C5 C1 -78.3(12) .
C6 Fe1 C5 C1 -121.1(10) .
C9 Fe1 C5 C4 -157(2) .
C8 Fe1 C5 C4 39(3) .
C1 Fe1 C5 C4 -119.6(18) .
C3 Fe1 C5 C4 -37.4(13) .
C2 Fe1 C5 C4 -81.9(14) .
C7 Fe1 C5 C4 77.8(15) .
C10 Fe1 C5 C4 162.2(12) .
C6 Fe1 C5 C4 119.3(13) .
C9 Fe1 C6 C7 81.1(10) .
C8 Fe1 C6 C7 37.5(10) .
C5 Fe1 C6 C7 -120.7(11) .
C1 Fe1 C6 C7 -161.6(11) .
C3 Fe1 C6 C7 -45(2) .
C2 Fe1 C6 C7 162(2) .
C4 Fe1 C6 C7 -77.6(13) .
C10 Fe1 C6 C7 119.7(13) .
C9 Fe1 C6 C10 -38.7(8) .
C8 Fe1 C6 C10 -82.2(9) .
C5 Fe1 C6 C10 119.5(9) .
C1 Fe1 C6 C10 78.7(11) .
C3 Fe1 C6 C10 -164.8(17) .
C2 Fe1 C6 C10 42(2) .
C7 Fe1 C6 C10 -119.7(13) .
C4 Fe1 C6 C10 162.7(9) .
C10 C6 C7 C8 -0.2(15) .
Fe1 C6 C7 C8 -58.3(10) .
C10 C6 C7 Fe1 58.1(9) .
C9 Fe1 C7 C6 -83.3(10) .
C8 Fe1 C7 C6 -120.6(13) .
C5 Fe1 C7 C6 78.9(11) .
C1 Fe1 C7 C6 47(2) .
C3 Fe1 C7 C6 161.5(11) .
C2 Fe1 C7 C6 -163.2(19) .
C4 Fe1 C7 C6 121.1(11) .
C10 Fe1 C7 C6 -37.6(9) .
C9 Fe1 C7 C8 37.4(8) .
C5 Fe1 C7 C8 -160.5(9) .
C1 Fe1 C7 C8 167.7(17) .
C3 Fe1 C7 C8 -77.8(12) .
C2 Fe1 C7 C8 -43(2) .
C4 Fe1 C7 C8 -118.2(10) .
C10 Fe1 C7 C8 83.0(9) .
C6 Fe1 C7 C8 120.6(13) .
C6 C7 C8 C9 1.6(16) .
Fe1 C7 C8 C9 -58.3(9) .
C6 C7 C8 Fe1 59.9(10) .
C5 Fe1 C8 C9 171.6(19) .
C1 Fe1 C8 C9 -48(2) .
C3 Fe1 C8 C9 -119.5(12) .
C2 Fe1 C8 C9 -77.2(12) .
C7 Fe1 C8 C9 119.5(13) .
C4 Fe1 C8 C9 -159.5(11) .
C10 Fe1 C8 C9 39.8(9) .
C6 Fe1 C8 C9 83.4(10) .
C9 Fe1 C8 C7 -119.5(13) .
C5 Fe1 C8 C7 52(2) .
C1 Fe1 C8 C7 -167.9(15) .
C3 Fe1 C8 C7 121.0(11) .
C2 Fe1 C8 C7 163.2(10) .
C4 Fe1 C8 C7 81.0(12) .
C10 Fe1 C8 C7 -79.8(9) .
C6 Fe1 C8 C7 -36.1(8) .
C7 C8 C9 C10 -2.2(15) .
Fe1 C8 C9 C10 -61.5(9) .
C7 C8 C9 Fe1 59.2(9) .
C5 Fe1 C9 C8 -172(2) .
C1 Fe1 C9 C8 161.1(10) .
C3 Fe1 C9 C8 78.8(13) .
C2 Fe1 C9 C8 120.3(11) .
C7 Fe1 C9 C8 -37.9(10) .
C4 Fe1 C9 C8 49(2) .
C10 Fe1 C9 C8 -117.5(14) .
C6 Fe1 C9 C8 -80.3(11) .
C8 Fe1 C9 C10 117.5(14) .
C5 Fe1 C9 C10 -54(2) .
C1 Fe1 C9 C10 -81.4(11) .
C3 Fe1 C9 C10 -163.8(10) .
C2 Fe1 C9 C10 -122.2(9) .
C7 Fe1 C9 C10 79.6(10) .
C4 Fe1 C9 C10 166.6(19) .
C6 Fe1 C9 C10 37.1(9) .
C7 C6 C10 C9 -1.2(14) .
Fe1 C6 C10 C9 57.2(8) .
C7 C6 C10 C11 -179.8(12) .
Fe1 C6 C10 C11 -121.4(12) .
C7 C6 C10 Fe1 -58.3(10) .
C8 C9 C10 C6 2.1(14) .
Fe1 C9 C10 C6 -59.5(9) .
C8 C9 C10 C11 -179.4(12) .
Fe1 C9 C10 C11 119.0(13) .
C8 C9 C10 Fe1 61.6(9) .
C9 Fe1 C10 C6 119.4(12) .
C8 Fe1 C10 C6 81.2(10) .
C5 Fe1 C10 C6 -80.6(12) .
C1 Fe1 C10 C6 -121.2(10) .
C3 Fe1 C10 C6 163.3(18) .
C2 Fe1 C10 C6 -163.9(10) .
C7 Fe1 C10 C6 36.7(9) .
C4 Fe1 C10 C6 -45(2) .
C8 Fe1 C10 C9 -38.2(10) .
C5 Fe1 C10 C9 160.0(11) .
C1 Fe1 C10 C9 119.3(11) .
C3 Fe1 C10 C9 44(2) .
C2 Fe1 C10 C9 76.7(11) .
C7 Fe1 C10 C9 -82.7(10) .
C4 Fe1 C10 C9 -165(2) .
C6 Fe1 C10 C9 -119.4(12) .
C9 Fe1 C10 C11 -122.6(17) .
C8 Fe1 C10 C11 -160.8(15) .
C5 Fe1 C10 C11 37.4(17) .
C1 Fe1 C10 C11 -3.3(15) .
C3 Fe1 C10 C11 -79(2) .
C2 Fe1 C10 C11 -46.0(15) .
C7 Fe1 C10 C11 154.7(15) .
C4 Fe1 C10 C11 73(3) .
C6 Fe1 C10 C11 118.0(16) .
C6 C10 C11 O1 -15.6(18) .
C9 C10 C11 O1 166.1(13) .
Fe1 C10 C11 O1 -105.3(14) .
C6 C10 C11 C12 162.9(13) .
C9 C10 C11 C12 -15.4(19) .
Fe1 C10 C11 C12 73.2(16) .
O1 C11 C12 C13 -3(2) .
C10 C11 C12 C13 179.0(14) .
C15 N1 C13 C12 -169.7(15) .
C15 N1 C13 C14 9(3) .
C11 C12 C13 N1 1(2) .
C11 C12 C13 C14 -177.2(16) .
C13 N1 C15 C16 120(2) .
C13 N1 C15 C20 -65(2) .
C20 C15 C16 C17 5(4) .
N1 C15 C16 C17 179(2) .
C15 C16 C17 C18 -5(4) .
C16 C17 C18 C19 5(3) .
C16 C17 C18 C21 -176.4(19) .
C17 C18 C19 C20 -4(3) .
C21 C18 C19 C20 177.5(19) .
C16 C15 C20 C19 -3(3) .
N1 C15 C20 C19 -177.9(18) .
C18 C19 C20 C15 3(3) .
Cd1 O2 C21 O3 -1.8(18) .
Cd1 O2 C21 C18 176.4(9) .
C19 C18 C21 O3 -21(2) .
C17 C18 C21 O3 159.8(17) .
C19 C18 C21 O2 160.4(18) .
C17 C18 C21 O2 -18(2) .
C25 Fe2 C22 C23 79.0(18) .
C31 Fe2 C22 C23 -167.4(12) .
C24 Fe2 C22 C23 39.1(17) .
C30 Fe2 C22 C23 148(3) .
C27 Fe2 C22 C23 -126.0(14) .
C26 Fe2 C22 C23 119(3) .
C28 Fe2 C22 C23 -82.1(16) .
C29 Fe2 C22 C23 -47(3) .
C25 Fe2 C22 C26 -40.2(19) .
C31 Fe2 C22 C26 73(2) .
C24 Fe2 C22 C26 -80(2) .
C30 Fe2 C22 C26 29(5) .
C27 Fe2 C22 C26 115(2) .
C23 Fe2 C22 C26 -119(3) .
C28 Fe2 C22 C26 158.6(19) .
C29 Fe2 C22 C26 -166(2) .
C26 C22 C23 C24 0(3) .
Fe2 C22 C23 C24 -61.1(17) .
C26 C22 C23 Fe2 61.2(17) .
C25 Fe2 C23 C24 31(2) .
C31 Fe2 C23 C24 155(3) .
C22 Fe2 C23 C24 115(3) .
C30 Fe2 C23 C24 -48(3) .
C27 Fe2 C23 C24 -170.6(19) .
C26 Fe2 C23 C24 77(2) .
C28 Fe2 C23 C24 -129(2) .
C29 Fe2 C23 C24 -87(2) .
C25 Fe2 C23 C22 -84(2) .
C31 Fe2 C23 C22 40(3) .
C24 Fe2 C23 C22 -115(3) .
C30 Fe2 C23 C22 -162.7(18) .
C27 Fe2 C23 C22 74.4(18) .
C26 Fe2 C23 C22 -37.6(19) .
C28 Fe2 C23 C22 116.1(16) .
C29 Fe2 C23 C22 157.7(16) .
C22 C23 C24 C25 4(4) .
Fe2 C23 C24 C25 -57(3) .
C22 C23 C24 Fe2 60.7(16) .
C31 Fe2 C24 C25 -37(4) .
C22 Fe2 C24 C25 88(3) .
C30 Fe2 C24 C25 -75(3) .
C27 Fe2 C24 C25 158(4) .
C26 Fe2 C24 C25 43(2) .
C23 Fe2 C24 C25 128(3) .
C28 Fe2 C24 C25 -162(2) .
C29 Fe2 C24 C25 -121(3) .
C25 Fe2 C24 C23 -128(3) .
C31 Fe2 C24 C23 -165.0(17) .
C22 Fe2 C24 C23 -39.8(17) .
C30 Fe2 C24 C23 156.8(15) .
C27 Fe2 C24 C23 30(5) .
C26 Fe2 C24 C23 -84(2) .
C28 Fe2 C24 C23 70(2) .
C29 Fe2 C24 C23 111.4(18) .
C23 C24 C25 C26 -6(4) .
Fe2 C24 C25 C26 -63(2) .
C23 C24 C25 Fe2 57(3) .
C31 Fe2 C25 C24 162.3(19) .
C22 Fe2 C25 C24 -76(2) .
C30 Fe2 C25 C24 119(2) .
C27 Fe2 C25 C24 -166(2) .
C26 Fe2 C25 C24 -114(3) .
C23 Fe2 C25 C24 -33(2) .
C28 Fe2 C25 C24 48(5) .
C29 Fe2 C25 C24 78(3) .
C31 Fe2 C25 C26 -84.2(19) .
C22 Fe2 C25 C26 38.0(16) .
C24 Fe2 C25 C26 114(3) .
C30 Fe2 C25 C26 -127.2(16) .
C27 Fe2 C25 C26 -52(4) .
C23 Fe2 C25 C26 80.8(18) .
C28 Fe2 C25 C26 161(3) .
C29 Fe2 C25 C26 -168.5(14) .
C23 C22 C26 C25 -3(3) .
Fe2 C22 C26 C25 58.0(19) .
C23 C22 C26 Fe2 -61.4(17) .
C24 C25 C26 C22 6(3) .
Fe2 C25 C26 C22 -58.9(17) .
C24 C25 C26 Fe2 65(2) .
C25 Fe2 C26 C22 117(2) .
C31 Fe2 C26 C22 -126.9(16) .
C24 Fe2 C26 C22 79.9(18) .
C30 Fe2 C26 C22 -170.9(14) .
C27 Fe2 C26 C22 -84.4(18) .
C23 Fe2 C26 C22 37.1(16) .
C28 Fe2 C26 C22 -48(3) .
C29 Fe2 C26 C22 156(3) .
C31 Fe2 C26 C25 115.9(18) .
C22 Fe2 C26 C25 -117(2) .
C24 Fe2 C26 C25 -37.4(18) .
C30 Fe2 C26 C25 72(2) .
C27 Fe2 C26 C25 158.4(17) .
C23 Fe2 C26 C25 -80.1(19) .
C28 Fe2 C26 C25 -165(2) .
C29 Fe2 C26 C25 39(4) .
C25 Fe2 C27 C31 -44(4) .
C22 Fe2 C27 C31 -125.9(13) .
C24 Fe2 C27 C31 170(4) .
C30 Fe2 C27 C31 37.9(10) .
C26 Fe2 C27 C31 -83.0(15) .
C23 Fe2 C27 C31 -166.6(11) .
C28 Fe2 C27 C31 119.4(16) .
C29 Fe2 C27 C31 82.8(11) .
C25 Fe2 C27 C28 -164(3) .
C31 Fe2 C27 C28 -119.4(16) .
C22 Fe2 C27 C28 114.7(14) .
C24 Fe2 C27 C28 51(4) .
C30 Fe2 C27 C28 -81.5(12) .
C26 Fe2 C27 C28 157.7(15) .
C23 Fe2 C27 C28 74.1(15) .
C29 Fe2 C27 C28 -36.6(11) .
C31 C27 C28 C29 1(2) .
Fe2 C27 C28 C29 60.0(14) .
C31 C27 C28 Fe2 -58.7(12) .
C25 Fe2 C28 C29 41(4) .
C31 Fe2 C28 C29 -82.2(11) .
C22 Fe2 C28 C29 155.7(12) .
C24 Fe2 C28 C29 75.3(17) .
C30 Fe2 C28 C29 -36.8(11) .
C27 Fe2 C28 C29 -119.4(16) .
C26 Fe2 C28 C29 -170(2) .
C23 Fe2 C28 C29 114.0(13) .
C25 Fe2 C28 C27 160(3) .
C31 Fe2 C28 C27 37.2(11) .
C22 Fe2 C28 C27 -84.9(14) .
C24 Fe2 C28 C27 -165.3(14) .
C30 Fe2 C28 C27 82.6(12) .
C26 Fe2 C28 C27 -51(3) .
C23 Fe2 C28 C27 -126.6(13) .
C29 Fe2 C28 C27 119.4(16) .
C27 C28 C29 C30 -3(2) .
Fe2 C28 C29 C30 56.5(14) .
C27 C28 C29 Fe2 -59.0(13) .
C25 Fe2 C29 C28 -164.6(16) .
C31 Fe2 C29 C28 81.6(11) .
C22 Fe2 C29 C28 -51(2) .
C24 Fe2 C29 C28 -125.9(16) .
C30 Fe2 C29 C28 122.6(16) .
C27 Fe2 C29 C28 38.2(11) .
C26 Fe2 C29 C28 164(4) .
C23 Fe2 C29 C28 -83.7(14) .
C25 Fe2 C29 C30 72.7(18) .
C31 Fe2 C29 C30 -41.1(11) .
C22 Fe2 C29 C30 -174.0(19) .
C24 Fe2 C29 C30 111.5(16) .
C27 Fe2 C29 C30 -84.5(12) .
C26 Fe2 C29 C30 42(4) .
C23 Fe2 C29 C30 153.7(12) .
C28 Fe2 C29 C30 -122.6(16) .
C28 C29 C30 C31 3(2) .
Fe2 C29 C30 C31 60.2(12) .
C28 C29 C30 Fe2 -57.5(14) .
C25 Fe2 C30 C31 119.7(16) .
C22 Fe2 C30 C31 55(4) .
C24 Fe2 C30 C31 156.6(16) .
C27 Fe2 C30 C31 -36.0(9) .
C26 Fe2 C30 C31 77.9(18) .
C23 Fe2 C30 C31 -171.1(15) .
C28 Fe2 C30 C31 -79.9(10) .
C29 Fe2 C30 C31 -114.6(15) .
C25 Fe2 C30 C29 -125.7(18) .
C31 Fe2 C30 C29 114.6(15) .
C22 Fe2 C30 C29 170(3) .
C24 Fe2 C30 C29 -88.8(18) .
C27 Fe2 C30 C29 78.5(12) .
C26 Fe2 C30 C29 -167.5(18) .
C23 Fe2 C30 C29 -57(2) .
C28 Fe2 C30 C29 34.7(11) .
C28 C27 C31 C30 0(2) .
Fe2 C27 C31 C30 -58.8(13) .
C28 C27 C31 C32 177.3(16) .
Fe2 C27 C31 C32 118.1(18) .
C28 C27 C31 Fe2 59.3(12) .
C29 C30 C31 C27 -2(2) .
Fe2 C30 C31 C27 59.6(13) .
C29 C30 C31 C32 -179.0(16) .
Fe2 C30 C31 C32 -117.5(16) .
C29 C30 C31 Fe2 -61.5(13) .
C25 Fe2 C31 C27 161.0(18) .
C22 Fe2 C31 C27 74.9(15) .
C24 Fe2 C31 C27 -174(3) .
C30 Fe2 C31 C27 -121.0(13) .
C26 Fe2 C31 C27 115.6(17) .
C23 Fe2 C31 C27 43(3) .
C28 Fe2 C31 C27 -38.0(11) .
C29 Fe2 C31 C27 -80.3(11) .
C25 Fe2 C31 C30 -78.1(19) .
C22 Fe2 C31 C30 -164.2(14) .
C24 Fe2 C31 C30 -53(3) .
C27 Fe2 C31 C30 121.0(13) .
C26 Fe2 C31 C30 -123.4(16) .
C23 Fe2 C31 C30 164(3) .
C28 Fe2 C31 C30 83.0(11) .
C29 Fe2 C31 C30 40.6(11) .
C25 Fe2 C31 C32 38(2) .
C22 Fe2 C31 C32 -47.8(18) .
C24 Fe2 C31 C32 63(3) .
C30 Fe2 C31 C32 116.3(17) .
C27 Fe2 C31 C32 -122.7(18) .
C26 Fe2 C31 C32 -7(2) .
C23 Fe2 C31 C32 -79(3) .
C28 Fe2 C31 C32 -160.7(16) .
C29 Fe2 C31 C32 157.0(16) .
C27 C31 C32 O4 -168.4(18) .
C30 C31 C32 O4 8(3) .
Fe2 C31 C32 O4 -78(2) .
C27 C31 C32 C33 13(3) .
C30 C31 C32 C33 -170.1(17) .
Fe2 C31 C32 C33 104.0(17) .
O4 C32 C33 C34 0(3) .
C31 C32 C33 C34 178.5(18) .
C36 N2 C34 C33 178.2(18) .
C36 N2 C34 C35 -7(3) .
C32 C33 C34 N2 3(3) .
C32 C33 C34 C35 -172(2) .
C34 N2 C36 C41 -41(3) .
C34 N2 C36 C37 143(2) .
C41 C36 C37 C38 3(2) .
N2 C36 C37 C38 179.2(16) .
C36 C37 C38 C39 0(3) .
C37 C38 C39 C40 -3(2) .
C37 C38 C39 C42 176.0(14) .
C38 C39 C40 C41 2(2) .
C42 C39 C40 C41 -176.8(12) .
N2 C36 C41 C40 -179.8(15) .
C37 C36 C41 C40 -4(2) .
C39 C40 C41 C36 2(2) .
Cd1 O6 C42 O5 9.5(14) .
Cd1 O6 C42 C39 -175.7(7) .
Cd1 O5 C42 O6 -85(3) 2_666
Cd1 O5 C42 C39 100(3) 2_666
C38 C39 C42 O6 -172.1(12) .
C40 C39 C42 O6 6.9(16) .
C38 C39 C42 O5 3.1(17) .
C40 C39 C42 O5 -178.0(12) .
C47 N3 C43 C44 -1(3) .
Cd1 N3 C43 C44 175.8(15) .
N3 C43 C44 C45 1(3) .
C43 C44 C45 C46 -2(3) .
C43 C44 C45 C48 179.8(15) .
C44 C45 C46 C47 3(3) .
C48 C45 C46 C47 -179.1(15) .
C43 N3 C47 C46 1(3) .
Cd1 N3 C47 C46 -175.0(15) .
C45 C46 C47 N3 -3(3) .
C44 C45 C48 C49 -2(2) .
C46 C45 C48 C49 -179.6(16) .
C44 C45 C48 C52 176.2(18) .
C46 C45 C48 C52 -2(2) .
C52 C48 C49 C50 3(2) .
C45 C48 C49 C50 -179.2(14) .
C51 N4 C50 C49 -1(3) .
Cd1 N4 C50 C49 170.6(13) 1_455
C48 C49 C50 N4 0(3) .
C50 N4 C51 C52 0(3) .
Cd1 N4 C51 C52 -172.3(18) 1_455
C49 C48 C52 C51 -4(3) .
C45 C48 C52 C51 177.8(17) .
N4 C51 C52 C48 3(4) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 85 14 ' '
