#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:49:15 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143602 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/52/7035217.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_7035217
loop_
_publ_author_name
'Chygorin, Eduard N.'
'Kokozay, Vladimir N.'
'Omelchenko, Irina V.'
'Shishkin, Oleg V.'
'Titiš, Ján'
'Boča, Roman'
'Nesterov, Dmytro S.'
_publ_section_title
;
 Direct synthesis of a {CoFe} dodecanuclear complex, revealing an
 unprecedented molecular structure type.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10918
_journal_page_last               10922
_journal_paper_doi               10.1039/c5dt01149c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C132 H146 Cl2 Co6 Fe6 N12 O36, 8(C3 H7 N O)'
_chemical_formula_sum            'C156 H202 Cl2 Co6 Fe6 N20 O44'
_chemical_formula_weight         3820.96
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-04-01 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.784(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.1418(13)
_cell_length_b                   13.1796(10)
_cell_length_c                   39.621(2)
_cell_measurement_reflns_used    5785
_cell_measurement_temperature    101.5
_cell_measurement_theta_max      28.1394
_cell_measurement_theta_min      2.8111
_cell_volume                     10505.4(12)
_computing_cell_refinement       'CrysAlis RED, Agilent Technologies, 2011'
_computing_data_collection       'CrysAlis CCD, Agilent Technologies, 2011'
_computing_data_reduction        'CrysAlis RED, Agilent Technologies, 2011'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      101.5
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega   15.00   41.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -        0.5469   77.0000 -180.0000 26

  2 omega  -35.00   53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.7774   77.0000  120.0000 88

  3 omega   -4.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8712   77.0000 -150.0000 61

  4 omega   61.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8712   77.0000 -150.0000 26

  5 omega   37.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8712   77.0000 -120.0000 77

  6 omega   -6.00   67.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       29.8712   77.0000  -60.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0110098000
_diffrn_orient_matrix_UB_12      0.0416024000
_diffrn_orient_matrix_UB_13      -0.0096766000
_diffrn_orient_matrix_UB_21      -0.0141014000
_diffrn_orient_matrix_UB_22      -0.0228265000
_diffrn_orient_matrix_UB_23      -0.0148905000
_diffrn_orient_matrix_UB_31      -0.0303291000
_diffrn_orient_matrix_UB_32      0.0255167000
_diffrn_orient_matrix_UB_33      0.0024332000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18347
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Agilent Technologies, 2011 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3964
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         18347
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0576
_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)+(0.0585P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                10814
_reflns_number_total             18347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01149c2.cif
_cod_data_source_block           koko451
_cod_depositor_comments          'Adding full bibliography for 7035217.cif.'
_cod_database_code               7035217
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O14-H14
 0.85 with sigma of 0.01
 O4S-H14
 1.75 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7S) \\sim Ueq, Uanis(C9S) \\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C3S)
\\sim Ueq, Uanis(O1S) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(N1S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Riding coordinates:
 O14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C21(H21A,H21B), C22(H22A,H22B), C32(H32A,
 H32B), C33(H33A,H33B), C43(H43A,H43B), C44(H44A,H44B), C54(H54A,H54B),
 C55(H55A,H55B), C65(H65A,H65B), C66(H66A,H66B)
4.c Aromatic/amide H refined with riding coordinates:
 C1S(H1S), C3(H3), C4S(H4S), C4(H4), C5(H5), C6(H6), C7S(H7S), C7(H7),
 C10S(H10S), C14(H14A), C15(H15), C16(H16), C17(H17), C18(H18), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62)
4.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,
 H6SC), C8S(H8SA,H8SB,H8SC), C9S(H9SA,H9SB,H9SC), C9(H9A,H9B,H9C), C11S(H11C,
 H11D,H11E), C12S(H12A,H12B,H12C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C),
 C42(H42A,H42B,H42C), C53(H53A,H53B,H53C), C64(H64A,H64B,H64C)
;
_olex2_submission_original_sample_id koko451
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.82122(3) 0.61194(4) 0.618138(14) 0.02555(16) Uani 1 d . .
Cl1 Cl 0.78627(6) 0.33363(8) 0.53729(3) 0.0285(3) Uani 1 d . .
O1S O 0.9585(3) 0.1568(4) 0.67182(12) 0.1032(18) Uani 1 d . U
N1S N 0.9307(3) 0.0746(5) 0.71893(16) 0.096(2) Uani 1 d . U
Fe1 Fe 0.85877(3) 0.43414(5) 0.576385(15) 0.02385(16) Uani 1 d . .
N1 N 0.84699(18) 0.6994(3) 0.58263(8) 0.0258(9) Uani 1 d . .
O1 O 0.86402(16) 0.6863(2) 0.65294(7) 0.0348(8) Uani 1 d . .
C1S C 0.9416(4) 0.0856(6) 0.68736(19) 0.091(3) Uani 1 d . .
H1S H 0.9348 0.0258 0.6742 0.109 Uiso 1 calc R .
C1 C 0.9129(3) 0.7486(4) 0.64856(12) 0.0398(13) Uani 1 d . .
N2 N 0.80228(18) 0.5139(3) 0.65155(8) 0.0245(9) Uani 1 d . .
O2S O 0.7094(2) 1.3695(3) 0.72793(9) 0.0608(12) Uani 1 d . .
N2S N 0.7338(2) 1.2197(3) 0.75316(10) 0.0452(12) Uani 1 d . .
Co2 Co 1.10650(3) 0.43893(5) 0.583893(15) 0.03504(18) Uani 1 d . .
Fe2 Fe 0.98813(3) 0.46602(5) 0.537453(14) 0.02384(16) Uani 1 d . .
O2 O 0.89684(14) 0.5238(2) 0.54212(7) 0.0243(7) Uani 1 d . .
C2 C 0.9264(2) 0.7952(4) 0.61685(12) 0.0356(12) Uani 1 d . .
C2S C 0.9155(5) -0.0158(6) 0.73720(18) 0.120(3) Uani 1 d . .
H2SA H 0.9064 -0.0714 0.7212 0.181 Uiso 1 calc GR .
H2SB H 0.8764 -0.0039 0.7504 0.181 Uiso 1 calc GR .
H2SC H 0.9535 -0.0338 0.7524 0.181 Uiso 1 calc GR .
Co3 Co 0.63985(3) 0.12800(5) 0.611627(14) 0.02629(16) Uani 1 d . .
O3S O 0.4283(3) 0.5830(4) 0.49999(14) 0.1057(18) Uani 1 d . .
N3S N 0.4388(3) 0.6483(4) 0.55194(15) 0.0747(16) Uani 1 d . .
Fe3 Fe 0.75144(3) 0.25534(4) 0.590810(14) 0.01856(15) Uani 1 d . .
N3 N 1.14534(18) 0.5472(3) 0.56015(9) 0.0321(10) Uani 1 d . .
O3 O 0.78110(14) 0.5310(2) 0.58188(6) 0.0235(7) Uani 1 d . .
C3 C 0.9795(3) 0.8639(4) 0.61542(14) 0.0486(15) Uani 1 d . .
H3 H 0.9877 0.8955 0.5945 0.058 Uiso 1 calc R .
C3S C 0.9271(6) 0.1621(9) 0.7377(3) 0.181(5) Uani 1 d . U
H3SA H 0.9119 0.2181 0.7230 0.271 Uiso 1 calc GR .
H3SB H 0.9711 0.1781 0.7479 0.271 Uiso 1 calc GR .
H3SC H 0.8957 0.1523 0.7556 0.271 Uiso 1 calc GR .
O4S O 0.8097(2) 0.0546(3) 0.52304(8) 0.0542(10) Uani 1 d D .
N4S N 0.7300(2) 0.0149(3) 0.48338(11) 0.0520(12) Uani 1 d . .
N4 N 1.06267(19) 0.3286(3) 0.60462(9) 0.0367(10) Uani 1 d . .
O4 O 0.74165(14) 0.6873(2) 0.62191(7) 0.0272(7) Uani 1 d . .
C4S C 0.7093(3) 1.2774(5) 0.72874(14) 0.0539(16) Uani 1 d . .
H4S H 0.6894 1.2437 0.7096 0.065 Uiso 1 calc R .
C4 C 1.0199(4) 0.8867(5) 0.64306(18) 0.087(2) Uani 1 d . .
H4 H 1.0544 0.9354 0.6417 0.104 Uiso 1 calc R .
N5 N 0.69562(18) 0.0132(3) 0.60765(9) 0.0264(9) Uani 1 d . .
C5 C 1.0093(4) 0.8375(5) 0.67298(18) 0.096(3) Uani 1 d . .
H5 H 1.0395 0.8486 0.6918 0.115 Uiso 1 calc R .
O5 O 0.89661(14) 0.5294(2) 0.61176(7) 0.0269(7) Uani 1 d . .
C5S C 0.7593(4) 1.2637(5) 0.78344(16) 0.097(2) Uani 1 d . U
H5SA H 0.7499 1.3366 0.7832 0.146 Uiso 1 calc GR .
H5SB H 0.8075 1.2528 0.7856 0.146 Uiso 1 calc GR .
H5SC H 0.7383 1.2322 0.8026 0.146 Uiso 1 calc GR .
N6 N 0.59027(17) 0.2499(3) 0.61372(8) 0.0268(9) Uani 1 d . .
O6 O 0.82855(14) 0.3408(2) 0.61017(6) 0.0234(7) Uani 1 d . .
C6 C 0.9563(3) 0.7725(5) 0.67659(15) 0.069(2) Uani 1 d . .
H6 H 0.9489 0.7436 0.6981 0.083 Uiso 1 calc R .
C6S C 0.7309(4) 1.1102(5) 0.75279(16) 0.085(2) Uani 1 d . .
H6SA H 0.7116 1.0871 0.7309 0.127 Uiso 1 calc GR .
H6SB H 0.7033 1.0866 0.7709 0.127 Uiso 1 calc GR .
H6SC H 0.7759 1.0826 0.7563 0.127 Uiso 1 calc GR .
O7 O 1.18205(16) 0.3539(3) 0.58488(8) 0.0455(9) Uani 1 d . .
C7S C 0.4576(4) 0.5936(6) 0.5255(2) 0.090(2) Uani 1 d . U
H7S H 0.4993 0.5600 0.5281 0.108 Uiso 1 calc R .
C7 C 0.8908(2) 0.7693(3) 0.58607(11) 0.0307(11) Uani 1 d . .
H7 H 0.9005 0.8071 0.5665 0.037 Uiso 1 calc R .
C8S C 0.3773(5) 0.7067(6) 0.5489(2) 0.118(3) Uani 1 d . .
H8SA H 0.3849 0.7743 0.5587 0.177 Uiso 1 calc GR .
H8SB H 0.3427 0.6719 0.5611 0.177 Uiso 1 calc GR .
H8SC H 0.3630 0.7132 0.5250 0.177 Uiso 1 calc GR .
O8 O 1.02858(14) 0.5765(2) 0.51111(7) 0.0241(7) Uani 1 d . .
C8 C 0.8199(2) 0.6706(3) 0.54802(10) 0.0243(10) Uani 1 d . .
C9S C 0.4785(5) 0.6551(8) 0.5810(2) 0.153(4) Uani 1 d . U
H9SA H 0.5221 0.6255 0.5772 0.230 Uiso 1 calc GR .
H9SB H 0.4577 0.6181 0.5992 0.230 Uiso 1 calc GR .
H9SC H 0.4839 0.7265 0.5875 0.230 Uiso 1 calc GR .
O9 O 1.02932(14) 0.5218(2) 0.58033(7) 0.0283(7) Uani 1 d . .
C9 C 0.7957(2) 0.7618(3) 0.52712(11) 0.0306(11) Uani 1 d . .
H9A H 0.7683 0.8054 0.5409 0.046 Uiso 1 calc GR .
H9B H 0.7693 0.7382 0.5072 0.046 Uiso 1 calc GR .
H9C H 0.8341 0.8004 0.5198 0.046 Uiso 1 calc GR .
O10 O 1.13549(17) 0.5026(3) 0.62448(8) 0.0485(10) Uani 1 d . .
C10S C 0.7505(3) 0.0499(4) 0.51292(14) 0.0479(15) Uani 1 d . .
H10S H 0.7180 0.0734 0.5276 0.058 Uiso 1 calc R .
C10 C 0.8739(2) 0.6176(3) 0.52829(10) 0.0254(11) Uani 1 d . .
H10A H 0.8562 0.6056 0.5049 0.030 Uiso 1 calc R .
H10B H 0.9123 0.6641 0.5271 0.030 Uiso 1 calc R .
C11S C 0.6601(3) 0.0067(5) 0.47417(17) 0.075(2) Uani 1 d . .
H11C H 0.6342 0.0292 0.4931 0.113 Uiso 1 calc GR .
H11D H 0.6492 -0.0641 0.4688 0.113 Uiso 1 calc GR .
H11E H 0.6494 0.0493 0.4544 0.113 Uiso 1 calc GR .
O11 O 0.94010(14) 0.3617(2) 0.56402(7) 0.0259(7) Uani 1 d . .
C11 C 0.7629(2) 0.5985(3) 0.55450(10) 0.0255(11) Uani 1 d . .
H11A H 0.7231 0.6380 0.5601 0.031 Uiso 1 calc R .
H11B H 0.7518 0.5586 0.5338 0.031 Uiso 1 calc R .
C12S C 0.7778(3) -0.0233(5) 0.45929(14) 0.074(2) Uani 1 d . .
H12A H 0.8230 -0.0054 0.4673 0.111 Uiso 1 calc GR .
H12B H 0.7682 0.0074 0.4371 0.111 Uiso 1 calc GR .
H12C H 0.7738 -0.0972 0.4575 0.111 Uiso 1 calc GR .
O12 O 1.07122(14) 0.3809(2) 0.54268(7) 0.0276(7) Uani 1 d . .
C12 C 0.6904(2) 0.6535(3) 0.63788(10) 0.0268(11) Uani 1 d . .
O13 O 0.56591(14) 0.0689(2) 0.58795(7) 0.0329(8) Uani 1 d . .
C13 C 0.6891(2) 0.5632(3) 0.65781(10) 0.0257(11) Uani 1 d . .
O14 O 0.81155(14) 0.1256(2) 0.58446(7) 0.0295(7) Uani 1 d D .
H14 H 0.8110 0.0971 0.5650 0.07(2) Uiso 1 d DR .
C14 C 0.6302(2) 0.5361(4) 0.67256(11) 0.0346(12) Uani 1 d . .
H14A H 0.6293 0.4750 0.6852 0.041 Uiso 1 calc R .
O15 O 0.71525(14) 0.1900(2) 0.63371(7) 0.0246(7) Uani 1 d . .
C15 C 0.5747(3) 0.5921(4) 0.66971(12) 0.0446(14) Uani 1 d . .
H15 H 0.5354 0.5709 0.6800 0.054 Uiso 1 calc R .
O16 O 0.61150(16) 0.0741(2) 0.65292(7) 0.0340(8) Uani 1 d . .
C16 C 0.5760(3) 0.6821(4) 0.65144(13) 0.0531(16) Uani 1 d . .
H16 H 0.5374 0.7235 0.6497 0.064 Uiso 1 calc R .
O17 O 0.67058(14) 0.1828(2) 0.57079(7) 0.0239(7) Uani 1 d . .
C17 C 0.6318(3) 0.7114(4) 0.63608(11) 0.0399(13) Uani 1 d . .
H17 H 0.6311 0.7732 0.6237 0.048 Uiso 1 calc R .
O18 O 0.69246(14) 0.3902(2) 0.59817(7) 0.0253(7) Uani 1 d . .
C18 C 0.7465(2) 0.5013(3) 0.66419(10) 0.0256(11) Uani 1 d . .
H18 H 0.7424 0.4458 0.6793 0.031 Uiso 1 calc R .
C19 C 0.8588(2) 0.4431(3) 0.66039(10) 0.0263(11) Uani 1 d . .
C20 C 0.8735(3) 0.4330(4) 0.69847(10) 0.0373(12) Uani 1 d . .
H20A H 0.8829 0.5002 0.7082 0.056 Uiso 1 calc GR .
H20B H 0.9121 0.3888 0.7027 0.056 Uiso 1 calc GR .
H20C H 0.8348 0.4037 0.7090 0.056 Uiso 1 calc GR .
C21 C 0.9183(2) 0.4865(3) 0.64340(10) 0.0291(11) Uani 1 d . .
H21A H 0.9398 0.5394 0.6579 0.035 Uiso 1 calc R .
H21B H 0.9513 0.4323 0.6398 0.035 Uiso 1 calc R .
C22 C 0.8403(2) 0.3381(3) 0.64562(10) 0.0287(11) Uani 1 d . .
H22A H 0.8769 0.2899 0.6513 0.034 Uiso 1 calc R .
H22B H 0.8000 0.3129 0.6562 0.034 Uiso 1 calc R .
C23 C 1.2335(2) 0.3680(4) 0.56708(12) 0.0422(13) Uani 1 d . .
C24 C 1.2458(2) 0.4556(4) 0.54726(12) 0.0381(13) Uani 1 d . .
C25 C 1.3039(3) 0.4623(5) 0.52937(12) 0.0484(15) Uani 1 d . .
H25 H 1.3112 0.5211 0.5162 0.058 Uiso 1 calc R .
C26 C 1.3504(3) 0.3868(5) 0.53029(14) 0.0528(16) Uani 1 d . .
H26 H 1.3899 0.3928 0.5182 0.063 Uiso 1 calc R .
C27 C 1.3382(3) 0.3005(5) 0.54949(15) 0.0557(16) Uani 1 d . .
H27 H 1.3696 0.2467 0.5502 0.067 Uiso 1 calc R .
C28 C 1.2827(3) 0.2917(4) 0.56712(13) 0.0484(14) Uani 1 d . .
H28 H 1.2766 0.2319 0.5800 0.058 Uiso 1 calc R .
C29 C 1.2015(2) 0.5418(4) 0.54608(11) 0.0365(13) Uani 1 d . .
H29 H 1.2149 0.5997 0.5338 0.044 Uiso 1 calc R .
C30 C 1.1043(2) 0.6416(4) 0.55678(11) 0.0341(12) Uani 1 d . .
C31 C 1.1443(3) 0.7369(4) 0.56607(13) 0.0485(15) Uani 1 d . .
H31A H 1.1747 0.7520 0.5482 0.073 Uiso 1 calc GR .
H31B H 1.1699 0.7257 0.5874 0.073 Uiso 1 calc GR .
H31C H 1.1139 0.7942 0.5686 0.073 Uiso 1 calc GR .
C32 C 1.0756(2) 0.6522(3) 0.52071(11) 0.0318(12) Uani 1 d . .
H32A H 1.0542 0.7195 0.5182 0.038 Uiso 1 calc R .
H32B H 1.1125 0.6496 0.5051 0.038 Uiso 1 calc R .
C33 C 1.0483(2) 0.6259(4) 0.58119(11) 0.0326(12) Uani 1 d . .
H33A H 1.0638 0.6452 0.6044 0.039 Uiso 1 calc R .
H33B H 1.0097 0.6691 0.5744 0.039 Uiso 1 calc R .
C34 C 1.1143(3) 0.4803(5) 0.65428(13) 0.0582(18) Uani 1 d . .
C35 C 1.0785(3) 0.3897(5) 0.66186(13) 0.0527(16) Uani 1 d . .
C36 C 1.0599(3) 0.3714(6) 0.69545(13) 0.074(2) Uani 1 d . .
H36 H 1.0365 0.3111 0.7005 0.089 Uiso 1 calc R .
C37 C 1.0751(4) 0.4387(7) 0.72033(18) 0.094(2) Uani 1 d . U
H37 H 1.0631 0.4246 0.7427 0.113 Uiso 1 calc R .
C38 C 1.1078(4) 0.5276(7) 0.71352(16) 0.095(3) Uani 1 d . U
H38 H 1.1160 0.5759 0.7310 0.114 Uiso 1 calc R .
C39 C 1.1289(3) 0.5475(6) 0.68133(15) 0.085(2) Uani 1 d . .
H39 H 1.1536 0.6074 0.6775 0.101 Uiso 1 calc R .
C40 C 1.0569(3) 0.3189(4) 0.63637(13) 0.0496(15) Uani 1 d . .
H40 H 1.0363 0.2586 0.6438 0.059 Uiso 1 calc R .
C41 C 1.0343(2) 0.2521(4) 0.58023(11) 0.0348(12) Uani 1 d . .
C42 C 1.0503(3) 0.1423(4) 0.59152(13) 0.0551(17) Uani 1 d . .
H42A H 1.0968 0.1382 0.6000 0.083 Uiso 1 calc GR .
H42B H 1.0432 0.0963 0.5723 0.083 Uiso 1 calc GR .
H42C H 1.0212 0.1227 0.6095 0.083 Uiso 1 calc GR .
C43 C 0.9592(2) 0.2643(3) 0.57673(12) 0.0341(12) Uani 1 d . .
H43A H 0.9405 0.2114 0.5613 0.041 Uiso 1 calc R .
H43B H 0.9403 0.2542 0.5991 0.041 Uiso 1 calc R .
C44 C 1.0660(2) 0.2744(4) 0.54684(11) 0.0346(12) Uani 1 d . .
H44A H 1.1106 0.2431 0.5468 0.042 Uiso 1 calc R .
H44B H 1.0383 0.2452 0.5279 0.042 Uiso 1 calc R .
C45 C 0.5691(2) -0.0122(3) 0.56903(11) 0.0277(11) Uani 1 d . .
C46 C 0.6229(2) -0.0797(4) 0.56864(11) 0.0298(11) Uani 1 d . .
C47 C 0.6187(3) -0.1659(4) 0.54760(12) 0.0379(13) Uani 1 d . .
H47 H 0.6548 -0.2124 0.5480 0.045 Uiso 1 calc R .
C48 C 0.5645(3) -0.1843(4) 0.52669(12) 0.0425(13) Uani 1 d . .
H48 H 0.5634 -0.2422 0.5124 0.051 Uiso 1 calc R .
C49 C 0.5116(3) -0.1189(4) 0.52631(12) 0.0407(13) Uani 1 d . .
H49 H 0.4735 -0.1318 0.5119 0.049 Uiso 1 calc R .
C50 C 0.5135(2) -0.0331(4) 0.54716(12) 0.0405(13) Uani 1 d . .
H50 H 0.4766 0.0119 0.5466 0.049 Uiso 1 calc R .
C51 C 0.6827(2) -0.0648(4) 0.58942(11) 0.0338(12) Uani 1 d . .
H51 H 0.7151 -0.1172 0.5896 0.041 Uiso 1 calc R .
C52 C 0.7610(2) 0.0203(3) 0.62777(11) 0.0282(11) Uani 1 d . .
C53 C 0.7743(3) -0.0738(3) 0.64944(11) 0.0379(13) Uani 1 d . .
H53A H 0.7823 -0.1320 0.6348 0.057 Uiso 1 calc GR .
H53B H 0.7357 -0.0876 0.6629 0.057 Uiso 1 calc GR .
H53C H 0.8135 -0.0623 0.6646 0.057 Uiso 1 calc GR .
C54 C 0.8168(2) 0.0344(3) 0.60437(11) 0.0309(11) Uani 1 d . .
H54A H 0.8594 0.0356 0.6179 0.037 Uiso 1 calc R .
H54B H 0.8178 -0.0247 0.5890 0.037 Uiso 1 calc R .
C55 C 0.7531(2) 0.1125(3) 0.65094(10) 0.0269(11) Uani 1 d . .
H55A H 0.7305 0.0915 0.6714 0.032 Uiso 1 calc R .
H55B H 0.7975 0.1393 0.6581 0.032 Uiso 1 calc R .
C56 C 0.5814(2) 0.1265(4) 0.67558(11) 0.0355(12) Uani 1 d . .
C57 C 0.5585(2) 0.2267(4) 0.67145(11) 0.0334(12) Uani 1 d . .
C58 C 0.5254(3) 0.2740(4) 0.69756(12) 0.0468(14) Uani 1 d . .
H58 H 0.5099 0.3415 0.6943 0.056 Uiso 1 calc R .
C59 C 0.5144(3) 0.2267(5) 0.72772(13) 0.0585(17) Uani 1 d . .
H59 H 0.4921 0.2602 0.7451 0.070 Uiso 1 calc R .
C60 C 0.5374(3) 0.1282(5) 0.73170(13) 0.0579(17) Uani 1 d . .
H60 H 0.5307 0.0939 0.7523 0.069 Uiso 1 calc R .
C61 C 0.5699(3) 0.0778(4) 0.70648(12) 0.0441(14) Uani 1 d . .
H61 H 0.5844 0.0099 0.7101 0.053 Uiso 1 calc R .
C62 C 0.5617(2) 0.2809(4) 0.64012(11) 0.0336(12) Uani 1 d . .
H62 H 0.5407 0.3454 0.6388 0.040 Uiso 1 calc R .
C63 C 0.5873(2) 0.3110(3) 0.58185(11) 0.0273(11) Uani 1 d . .
C64 C 0.5154(2) 0.3331(4) 0.57067(11) 0.0363(12) Uani 1 d . .
H64A H 0.4952 0.3762 0.5875 0.054 Uiso 1 calc GR .
H64B H 0.4907 0.2692 0.5685 0.054 Uiso 1 calc GR .
H64C H 0.5140 0.3682 0.5488 0.054 Uiso 1 calc GR .
C65 C 0.6200(2) 0.2439(3) 0.55566(10) 0.0272(11) Uani 1 d . .
H65A H 0.5858 0.2000 0.5444 0.033 Uiso 1 calc R .
H65B H 0.6390 0.2875 0.5382 0.033 Uiso 1 calc R .
C66 C 0.6254(2) 0.4094(3) 0.58752(11) 0.0311(12) Uani 1 d . .
H66A H 0.6241 0.4491 0.5663 0.037 Uiso 1 calc R .
H66B H 0.6039 0.4503 0.6049 0.037 Uiso 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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'
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
N1 Co1 Fe1 88.87(10) . .
N1 Co1 O3 84.51(14) . .
O1 Co1 Fe1 134.45(10) . .
O1 Co1 N1 95.45(15) . .
O1 Co1 N2 86.78(14) . .
O1 Co1 O3 177.03(13) . .
O1 Co1 O4 91.62(13) . .
O1 Co1 O5 93.18(13) . .
N2 Co1 Fe1 85.25(10) . .
N2 Co1 N1 173.52(15) . .
N2 Co1 O3 92.95(13) . .
O3 Co1 Fe1 42.60(8) . .
O4 Co1 Fe1 133.79(9) . .
O4 Co1 N1 90.16(13) . .
O4 Co1 N2 95.87(14) . .
O4 Co1 O3 91.35(12) . .
O5 Co1 Fe1 41.38(9) . .
O5 Co1 N1 90.00(13) . .
O5 Co1 N2 83.79(14) . .
O5 Co1 O3 83.85(12) . .
O5 Co1 O4 175.16(13) . .
Fe1 Cl1 Fe3 82.55(4) . .
C1S N1S C2S 129.3(7) . .
C1S N1S C3S 116.6(8) . .
C3S N1S C2S 113.9(7) . .
Cl1 Fe1 Co1 127.73(4) . .
O2 Fe1 Co1 91.63(8) . .
O2 Fe1 Cl1 97.31(9) . .
O2 Fe1 O3 91.39(11) . .
O2 Fe1 O5 87.65(11) . .
O3 Fe1 Co1 39.96(8) . .
O3 Fe1 Cl1 88.24(8) . .
O5 Fe1 Co1 38.67(8) . .
O5 Fe1 Cl1 165.99(9) . .
O5 Fe1 O3 78.51(11) . .
O6 Fe1 Co1 91.08(8) . .
O6 Fe1 Cl1 84.06(9) . .
O6 Fe1 O2 175.28(12) . .
O6 Fe1 O3 93.17(11) . .
O6 Fe1 O5 92.07(11) . .
O6 Fe1 O11 99.01(11) . .
O11 Fe1 Co1 138.65(9) . .
O11 Fe1 Cl1 93.31(9) . .
O11 Fe1 O2 76.43(11) . .
O11 Fe1 O3 167.82(11) . .
O11 Fe1 O5 100.60(12) . .
C7 N1 Co1 124.6(3) . .
C7 N1 C8 119.9(4) . .
C8 N1 Co1 114.9(3) . .
C1 O1 Co1 123.9(3) . .
O1S C1S N1S 131.4(9) . .
O1S C1S H1S 114.3 . .
N1S C1S H1S 114.3 . .
O1 C1 C2 124.3(5) . .
O1 C1 C6 118.6(5) . .
C6 C1 C2 117.1(5) . .
C18 N2 Co1 125.3(3) . .
C18 N2 C19 120.4(4) . .
C19 N2 Co1 114.2(3) . .
C4S N2S C5S 120.0(5) . .
C4S N2S C6S 124.1(5) . .
C5S N2S C6S 115.7(5) . .
N3 Co2 Fe2 86.58(11) . .
N3 Co2 N4 175.34(16) . .
N3 Co2 O9 83.49(15) . .
N3 Co2 O12 91.28(14) . .
N4 Co2 Fe2 89.07(12) . .
N4 Co2 O12 84.37(15) . .
O7 Co2 Fe2 135.06(11) . .
O7 Co2 N3 96.02(16) . .
O7 Co2 N4 85.88(16) . .
O7 Co2 O9 176.70(14) . .
O7 Co2 O12 92.65(13) . .
O9 Co2 Fe2 41.69(9) . .
O9 Co2 N4 94.36(15) . .
O9 Co2 O12 84.11(12) . .
O10 Co2 Fe2 133.18(11) . .
O10 Co2 N3 88.29(15) . .
O10 Co2 N4 95.91(16) . .
O10 Co2 O7 91.75(15) . .
O10 Co2 O9 91.49(14) . .
O10 Co2 O12 175.60(14) . .
O12 Co2 Fe2 42.42(9) . .
O2 Fe2 Co2 134.59(8) . .
O2 Fe2 O8 94.71(11) . 3_766
O2 Fe2 O11 75.21(11) . .
O2 Fe2 O12 163.92(11) . .
O8 Fe2 Co2 130.63(8) 3_766 .
O8 Fe2 Co2 94.38(9) . .
O8 Fe2 O2 99.84(11) . .
O8 Fe2 O8 75.91(13) . 3_766
O8 Fe2 O9 90.75(12) . .
O8 Fe2 O11 175.05(12) . .
O8 Fe2 O12 92.44(11) 3_766 .
O8 Fe2 O12 95.86(12) . .
O9 Fe2 Co2 39.30(8) . .
O9 Fe2 O2 97.29(12) . .
O9 Fe2 O8 163.41(12) . 3_766
O9 Fe2 O11 89.82(12) . .
O9 Fe2 O12 78.97(12) . .
O11 Fe2 Co2 89.17(9) . .
O11 Fe2 O8 104.33(12) . 3_766
O11 Fe2 O12 89.08(12) . .
O12 Fe2 Co2 39.67(8) . .
Fe1 O2 Fe2 102.91(13) . .
C10 O2 Fe1 130.8(2) . .
C10 O2 Fe2 125.2(2) . .
C3 C2 C1 119.2(5) . .
C3 C2 C7 118.2(4) . .
C7 C2 C1 122.5(4) . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N5 Co3 Fe3 88.17(11) . .
N5 Co3 O15 85.29(14) . .
N5 Co3 O16 88.70(14) . .
N5 Co3 O17 90.77(13) . .
N6 Co3 Fe3 86.58(11) . .
N6 Co3 N5 174.69(15) . .
N6 Co3 O15 91.51(14) . .
N6 Co3 O16 95.65(14) . .
N6 Co3 O17 84.81(13) . .
O13 Co3 Fe3 133.44(9) . .
O13 Co3 N5 94.92(15) . .
O13 Co3 N6 88.10(14) . .
O13 Co3 O15 177.58(12) . .
O13 Co3 O16 90.62(13) . .
O13 Co3 O17 90.88(12) . .
O15 Co3 Fe3 44.14(8) . .
O15 Co3 O17 86.71(12) . .
O16 Co3 Fe3 135.93(10) . .
O16 Co3 O15 91.80(12) . .
O16 Co3 O17 178.45(14) . .
O17 Co3 Fe3 42.58(9) . .
C7S N3S C8S 119.4(7) . .
C7S N3S C9S 121.0(8) . .
C9S N3S C8S 119.4(8) . .
Cl1 Fe3 Co3 136.29(4) . .
O6 Fe3 Cl1 81.40(8) . .
O6 Fe3 Co3 141.72(7) . .
O6 Fe3 O14 93.51(11) . .
O6 Fe3 O15 102.31(11) . .
O6 Fe3 O18 84.76(11) . .
O14 Fe3 Cl1 92.69(8) . .
O14 Fe3 Co3 91.25(8) . .
O14 Fe3 O18 178.25(12) . .
O15 Fe3 Cl1 175.68(9) . .
O15 Fe3 Co3 39.75(8) . .
O15 Fe3 O14 89.31(11) . .
O15 Fe3 O18 90.77(11) . .
O17 Fe3 Cl1 96.72(8) . .
O17 Fe3 Co3 39.65(8) . .
O17 Fe3 O6 174.74(12) . .
O17 Fe3 O14 91.48(11) . .
O17 Fe3 O15 79.39(11) . .
O17 Fe3 O18 90.26(11) . .
O18 Fe3 Cl1 87.35(8) . .
O18 Fe3 Co3 89.94(8) . .
C29 N3 Co2 124.4(4) . .
C29 N3 C30 120.0(4) . .
C30 N3 Co2 115.5(3) . .
Co1 O3 Fe1 97.45(12) . .
C11 O3 Co1 107.5(2) . .
C11 O3 Fe1 118.4(2) . .
C2 C3 H3 118.9 . .
C4 C3 C2 122.3(5) . .
C4 C3 H3 118.9 . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
H3SA C3S H3SB 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
C10S N4S C11S 121.1(5) . .
C10S N4S C12S 120.8(5) . .
C11S N4S C12S 118.0(5) . .
C40 N4 Co2 124.5(4) . .
C40 N4 C41 121.5(4) . .
C41 N4 Co2 114.0(3) . .
C12 O4 Co1 123.1(3) . .
O2S C4S N2S 126.9(6) . .
O2S C4S H4S 116.6 . .
N2S C4S H4S 116.6 . .
C3 C4 H4 120.8 . .
C3 C4 C5 118.4(6) . .
C5 C4 H4 120.8 . .
C51 N5 Co3 125.8(3) . .
C51 N5 C52 119.9(4) . .
C52 N5 Co3 114.3(3) . .
C4 C5 H5 118.9 . .
C4 C5 C6 122.2(6) . .
C6 C5 H5 118.9 . .
Co1 O5 Fe1 99.95(13) . .
C21 O5 Co1 108.9(2) . .
C21 O5 Fe1 117.2(3) . .
N2S C5S H5SA 109.5 . .
N2S C5S H5SB 109.5 . .
N2S C5S H5SC 109.5 . .
H5SA C5S H5SB 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
C62 N6 Co3 124.3(3) . .
C62 N6 C63 121.0(4) . .
C63 N6 Co3 114.8(3) . .
Fe1 O6 Fe3 110.48(13) . .
C22 O6 Fe1 131.3(3) . .
C22 O6 Fe3 116.6(2) . .
C1 C6 H6 119.7 . .
C5 C6 C1 120.5(6) . .
C5 C6 H6 119.7 . .
N2S C6S H6SA 109.5 . .
N2S C6S H6SB 109.5 . .
N2S C6S H6SC 109.5 . .
H6SA C6S H6SB 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
C23 O7 Co2 124.7(3) . .
O3S C7S N3S 126.7(9) . .
O3S C7S H7S 116.7 . .
N3S C7S H7S 116.7 . .
N1 C7 C2 125.4(4) . .
N1 C7 H7 117.3 . .
C2 C7 H7 117.3 . .
N3S C8S H8SA 109.5 . .
N3S C8S H8SB 109.5 . .
N3S C8S H8SC 109.5 . .
H8SA C8S H8SB 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
Fe2 O8 Fe2 104.09(13) . 3_766
C32 O8 Fe2 122.1(2) . 3_766
C32 O8 Fe2 131.4(2) . .
N1 C8 C9 112.9(3) . .
N1 C8 C10 110.1(4) . .
N1 C8 C11 104.4(3) . .
C9 C8 C10 107.2(3) . .
C11 C8 C9 111.1(4) . .
C11 C8 C10 111.1(4) . .
N3S C9S H9SA 109.5 . .
N3S C9S H9SB 109.5 . .
N3S C9S H9SC 109.5 . .
H9SA C9S H9SB 109.5 . .
H9SA C9S H9SC 109.5 . .
H9SB C9S H9SC 109.5 . .
Co2 O9 Fe2 99.01(13) . .
C33 O9 Co2 109.5(3) . .
C33 O9 Fe2 118.4(2) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C34 O10 Co2 124.7(4) . .
O4S C10S N4S 124.4(5) . .
O4S C10S H10S 117.8 . .
N4S C10S H10S 117.8 . .
O2 C10 C8 115.1(3) . .
O2 C10 H10A 108.5 . .
O2 C10 H10B 108.5 . .
C8 C10 H10A 108.5 . .
C8 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
N4S C11S H11C 109.5 . .
N4S C11S H11D 109.5 . .
N4S C11S H11E 109.5 . .
H11C C11S H11D 109.5 . .
H11C C11S H11E 109.5 . .
H11D C11S H11E 109.5 . .
Fe1 O11 Fe2 103.04(13) . .
C43 O11 Fe1 124.1(2) . .
C43 O11 Fe2 132.3(2) . .
O3 C11 C8 110.3(3) . .
O3 C11 H11A 109.6 . .
O3 C11 H11B 109.6 . .
C8 C11 H11A 109.6 . .
C8 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N4S C12S H12A 109.5 . .
N4S C12S H12B 109.5 . .
N4S C12S H12C 109.5 . .
H12A C12S H12B 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
Co2 O12 Fe2 97.92(13) . .
C44 O12 Co2 108.9(3) . .
C44 O12 Fe2 119.7(3) . .
O4 C12 C13 125.7(4) . .
O4 C12 C17 118.0(4) . .
C17 C12 C13 116.3(4) . .
C45 O13 Co3 124.1(3) . .
C14 C13 C12 118.9(4) . .
C14 C13 C18 118.5(4) . .
C18 C13 C12 122.5(4) . .
Fe3 O14 H14 118.6 . .
C54 O14 Fe3 129.5(2) . .
C54 O14 H14 97.1 . .
C13 C14 H14A 118.4 . .
C15 C14 C13 123.2(5) . .
C15 C14 H14A 118.4 . .
Co3 O15 Fe3 96.11(12) . .
C55 O15 Co3 108.0(2) . .
C55 O15 Fe3 119.3(2) . .
C14 C15 H15 120.7 . .
C14 C15 C16 118.5(5) . .
C16 C15 H15 120.7 . .
C56 O16 Co3 124.3(3) . .
C15 C16 H16 119.6 . .
C17 C16 C15 120.8(5) . .
C17 C16 H16 119.6 . .
Co3 O17 Fe3 97.77(12) . .
C65 O17 Co3 108.7(2) . .
C65 O17 Fe3 116.7(2) . .
C12 C17 H17 118.9 . .
C16 C17 C12 122.3(5) . .
C16 C17 H17 118.9 . .
C66 O18 Fe3 128.9(3) . .
N2 C18 C13 125.7(4) . .
N2 C18 H18 117.2 . .
C13 C18 H18 117.2 . .
N2 C19 C20 113.1(4) . .
N2 C19 C21 105.6(3) . .
N2 C19 C22 107.7(4) . .
C20 C19 C22 109.2(3) . .
C21 C19 C20 110.6(4) . .
C21 C19 C22 110.6(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O5 C21 C19 109.0(4) . .
O5 C21 H21A 109.9 . .
O5 C21 H21B 109.9 . .
C19 C21 H21A 109.9 . .
C19 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
O6 C22 C19 112.3(3) . .
O6 C22 H22A 109.1 . .
O6 C22 H22B 109.1 . .
C19 C22 H22A 109.1 . .
C19 C22 H22B 109.1 . .
H22A C22 H22B 107.9 . .
O7 C23 C24 125.5(5) . .
O7 C23 C28 118.5(5) . .
C28 C23 C24 116.0(5) . .
C23 C24 C29 122.1(4) . .
C25 C24 C23 120.1(5) . .
C25 C24 C29 117.7(5) . .
C24 C25 H25 119.0 . .
C26 C25 C24 122.0(6) . .
C26 C25 H25 119.0 . .
C25 C26 H26 121.0 . .
C25 C26 C27 118.0(5) . .
C27 C26 H26 121.0 . .
C26 C27 H27 119.2 . .
C28 C27 C26 121.6(6) . .
C28 C27 H27 119.2 . .
C23 C28 H28 118.8 . .
C27 C28 C23 122.4(6) . .
C27 C28 H28 118.8 . .
N3 C29 C24 125.7(5) . .
N3 C29 H29 117.1 . .
C24 C29 H29 117.1 . .
N3 C30 C31 112.3(4) . .
N3 C30 C32 110.0(3) . .
N3 C30 C33 104.6(4) . .
C31 C30 C33 110.7(4) . .
C32 C30 C31 108.8(4) . .
C32 C30 C33 110.3(4) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O8 C32 C30 114.0(4) . .
O8 C32 H32A 108.8 . .
O8 C32 H32B 108.8 . .
C30 C32 H32A 108.8 . .
C30 C32 H32B 108.8 . .
H32A C32 H32B 107.6 . .
O9 C33 C30 108.6(3) . .
O9 C33 H33A 110.0 . .
O9 C33 H33B 110.0 . .
C30 C33 H33A 110.0 . .
C30 C33 H33B 110.0 . .
H33A C33 H33B 108.4 . .
O10 C34 C35 124.4(5) . .
O10 C34 C39 118.7(7) . .
C39 C34 C35 116.9(6) . .
C36 C35 C34 119.7(6) . .
C36 C35 C40 117.8(6) . .
C40 C35 C34 122.3(5) . .
C35 C36 H36 119.6 . .
C37 C36 C35 120.7(7) . .
C37 C36 H36 119.6 . .
C36 C37 H37 119.7 . .
C36 C37 C38 120.7(7) . .
C38 C37 H37 119.7 . .
C37 C38 H38 119.6 . .
C37 C38 C39 120.7(7) . .
C39 C38 H38 119.6 . .
C34 C39 H39 119.4 . .
C38 C39 C34 121.2(7) . .
C38 C39 H39 119.4 . .
N4 C40 C35 126.4(6) . .
N4 C40 H40 116.8 . .
C35 C40 H40 116.8 . .
N4 C41 C42 112.2(4) . .
N4 C41 C43 109.6(4) . .
N4 C41 C44 105.6(4) . .
C43 C41 C42 108.6(4) . .
C43 C41 C44 110.9(4) . .
C44 C41 C42 110.0(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O11 C43 C41 112.2(4) . .
O11 C43 H43A 109.2 . .
O11 C43 H43B 109.2 . .
C41 C43 H43A 109.2 . .
C41 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
O12 C44 C41 109.2(4) . .
O12 C44 H44A 109.8 . .
O12 C44 H44B 109.8 . .
C41 C44 H44A 109.8 . .
C41 C44 H44B 109.8 . .
H44A C44 H44B 108.3 . .
O13 C45 C46 125.8(4) . .
O13 C45 C50 116.8(4) . .
C46 C45 C50 117.4(4) . .
C45 C46 C47 119.7(4) . .
C45 C46 C51 122.2(4) . .
C47 C46 C51 118.1(4) . .
C46 C47 H47 119.1 . .
C48 C47 C46 121.8(5) . .
C48 C47 H47 119.1 . .
C47 C48 H48 120.1 . .
C47 C48 C49 119.7(5) . .
C49 C48 H48 120.1 . .
C48 C49 H49 119.9 . .
C48 C49 C50 120.2(5) . .
C50 C49 H49 119.9 . .
C45 C50 H50 119.4 . .
C49 C50 C45 121.2(5) . .
C49 C50 H50 119.4 . .
N5 C51 C46 125.1(5) . .
N5 C51 H51 117.4 . .
C46 C51 H51 117.4 . .
N5 C52 C53 111.9(4) . .
N5 C52 C55 104.7(4) . .
C53 C52 C55 109.1(4) . .
C54 C52 N5 109.9(3) . .
C54 C52 C53 109.3(4) . .
C54 C52 C55 111.9(4) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O14 C54 C52 113.9(4) . .
O14 C54 H54A 108.8 . .
O14 C54 H54B 108.8 . .
C52 C54 H54A 108.8 . .
C52 C54 H54B 108.8 . .
H54A C54 H54B 107.7 . .
O15 C55 C52 110.4(3) . .
O15 C55 H55A 109.6 . .
O15 C55 H55B 109.6 . .
C52 C55 H55A 109.6 . .
C52 C55 H55B 109.6 . .
H55A C55 H55B 108.1 . .
O16 C56 C57 125.3(4) . .
O16 C56 C61 117.2(5) . .
C57 C56 C61 117.5(4) . .
C56 C57 C62 122.7(4) . .
C58 C57 C56 119.8(4) . .
C58 C57 C62 117.3(5) . .
C57 C58 H58 118.6 . .
C59 C58 C57 122.7(5) . .
C59 C58 H58 118.6 . .
C58 C59 H59 121.4 . .
C58 C59 C60 117.2(5) . .
C60 C59 H59 121.4 . .
C59 C60 H60 118.9 . .
C59 C60 C61 122.2(5) . .
C61 C60 H60 118.9 . .
C56 C61 H61 119.7 . .
C60 C61 C56 120.6(5) . .
C60 C61 H61 119.7 . .
N6 C62 C57 125.8(4) . .
N6 C62 H62 117.1 . .
C57 C62 H62 117.1 . .
N6 C63 C64 110.3(3) . .
N6 C63 C65 105.0(3) . .
N6 C63 C66 109.6(3) . .
C64 C63 C65 110.3(4) . .
C66 C63 C64 110.2(4) . .
C66 C63 C65 111.3(4) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O17 C65 C63 111.5(3) . .
O17 C65 H65A 109.3 . .
O17 C65 H65B 109.3 . .
C63 C65 H65A 109.3 . .
C63 C65 H65B 109.3 . .
H65A C65 H65B 108.0 . .
O18 C66 C63 111.0(4) . .
O18 C66 H66A 109.4 . .
O18 C66 H66B 109.4 . .
C63 C66 H66A 109.4 . .
C63 C66 H66B 109.4 . .
H66A C66 H66B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Fe1 2.9869(8) .
Co1 N1 1.910(3) .
Co1 O1 1.868(3) .
Co1 N2 1.902(3) .
Co1 O3 1.935(3) .
Co1 O4 1.898(3) .
Co1 O5 1.895(3) .
Cl1 Fe1 2.4631(13) .
Cl1 Fe3 2.4895(11) .
O1S C1S 1.182(7) .
N1S C1S 1.288(8) .
N1S C2S 1.435(8) .
N1S C3S 1.376(11) .
Fe1 O2 1.982(3) .
Fe1 O3 2.039(3) .
Fe1 O5 2.005(3) .
Fe1 O6 1.938(3) .
Fe1 O11 1.978(3) .
N1 C7 1.279(5) .
N1 C8 1.500(5) .
O1 C1 1.300(6) .
C1S H1S 0.9500 .
C1 C2 1.436(6) .
C1 C6 1.415(7) .
N2 C18 1.263(5) .
N2 C19 1.500(5) .
O2S C4S 1.215(6) .
N2S C4S 1.308(6) .
N2S C5S 1.407(7) .
N2S C6S 1.444(7) .
Co2 Fe2 2.9618(9) .
Co2 N3 1.898(4) .
Co2 N4 1.908(4) .
Co2 O7 1.888(3) .
Co2 O9 1.899(3) .
Co2 O10 1.881(3) .
Co2 O12 1.909(3) .
Fe2 O2 2.007(3) .
Fe2 O8 2.017(3) 3_766
Fe2 O8 1.989(3) .
Fe2 O9 1.994(3) .
Fe2 O11 2.008(3) .
Fe2 O12 2.017(3) .
O2 C10 1.421(5) .
C2 C3 1.405(7) .
C2 C7 1.426(6) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
Co3 Fe3 2.9545(8) .
Co3 N5 1.895(4) .
Co3 N6 1.895(4) .
Co3 O13 1.889(3) .
Co3 O15 1.900(3) .
Co3 O16 1.897(3) .
Co3 O17 1.903(3) .
O3S C7S 1.155(8) .
N3S C7S 1.340(9) .
N3S C8S 1.458(9) .
N3S C9S 1.374(10) .
Fe3 O6 2.038(3) .
Fe3 O14 2.117(3) .
Fe3 O15 2.069(3) .
Fe3 O17 2.018(3) .
Fe3 O18 2.165(3) .
N3 C29 1.286(5) .
N3 C30 1.497(6) .
O3 C11 1.437(5) .
C3 H3 0.9500 .
C3 C4 1.365(8) .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
O4S C10S 1.241(6) .
N4S C10S 1.307(7) .
N4S C11S 1.441(7) .
N4S C12S 1.476(6) .
N4 C40 1.275(5) .
N4 C41 1.491(6) .
O4 C12 1.314(5) .
C4S H4S 0.9500 .
C4 H4 0.9500 .
C4 C5 1.376(8) .
N5 C51 1.276(5) .
N5 C52 1.508(6) .
C5 H5 0.9500 .
C5 C6 1.382(8) .
O5 C21 1.424(5) .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
N6 C62 1.286(5) .
N6 C63 1.497(5) .
O6 C22 1.413(5) .
C6 H6 0.9500 .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
O7 C23 1.295(6) .
C7S H7S 0.9500 .
C7 H7 0.9500 .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
O8 Fe2 2.017(3) 3_766
O8 C32 1.415(5) .
C8 C9 1.526(6) .
C8 C10 1.538(5) .
C8 C11 1.521(6) .
C9S H9SA 0.9800 .
C9S H9SB 0.9800 .
C9S H9SC 0.9800 .
O9 C33 1.425(5) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O10 C34 1.309(6) .
C10S H10S 0.9500 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11S H11C 0.9800 .
C11S H11D 0.9800 .
C11S H11E 0.9800 .
O11 C43 1.425(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
O12 C44 1.418(5) .
C12 C13 1.429(6) .
C12 C17 1.404(6) .
O13 C45 1.309(5) .
C13 C14 1.396(6) .
C13 C18 1.427(6) .
O14 H14 0.8572 .
O14 C54 1.439(5) .
C14 H14A 0.9500 .
C14 C15 1.339(6) .
O15 C55 1.429(5) .
C15 H15 0.9500 .
C15 C16 1.390(7) .
O16 C56 1.306(5) .
C16 H16 0.9500 .
C16 C17 1.361(7) .
O17 C65 1.410(5) .
C17 H17 0.9500 .
O18 C66 1.418(5) .
C18 H18 0.9500 .
C19 C20 1.529(6) .
C19 C21 1.516(6) .
C19 C22 1.541(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.425(7) .
C23 C28 1.412(7) .
C24 C25 1.400(7) .
C24 C29 1.445(7) .
C25 H25 0.9500 .
C25 C26 1.366(7) .
C26 H26 0.9500 .
C26 C27 1.397(8) .
C27 H27 0.9500 .
C27 C28 1.351(7) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.527(6) .
C30 C32 1.522(6) .
C30 C33 1.535(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.434(8) .
C34 C39 1.410(8) .
C35 C36 1.421(7) .
C35 C40 1.427(8) .
C36 H36 0.9500 .
C36 C37 1.350(9) .
C37 H37 0.9500 .
C37 C38 1.378(10) .
C38 H38 0.9500 .
C38 C39 1.388(9) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.544(6) .
C41 C43 1.521(6) .
C41 C44 1.525(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.401(6) .
C45 C50 1.411(6) .
C46 C47 1.409(6) .
C46 C51 1.440(6) .
C47 H47 0.9500 .
C47 C48 1.360(7) .
C48 H48 0.9500 .
C48 C49 1.370(7) .
C49 H49 0.9500 .
C49 C50 1.400(7) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.526(6) .
C52 C54 1.503(6) .
C52 C55 1.535(6) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.405(6) .
C56 C61 1.412(6) .
C57 C58 1.404(6) .
C57 C62 1.436(6) .
C58 H58 0.9500 .
C58 C59 1.375(7) .
C59 H59 0.9500 .
C59 C60 1.385(7) .
C60 H60 0.9500 .
C60 C61 1.390(7) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 C64 1.522(6) .
C63 C65 1.535(6) .
C63 C66 1.518(6) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
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
Co1 Fe1 O2 Fe2 128.02(10) . .
Co1 Fe1 O2 C10 -40.6(3) . .
Co1 Fe1 O3 C11 114.6(3) . .
Co1 Fe1 O5 C21 117.4(3) . .
Co1 Fe1 O6 Fe3 117.10(11) . .
Co1 Fe1 O6 C22 -47.5(3) . .
Co1 Fe1 O11 Fe2 -64.75(16) . .
Co1 Fe1 O11 C43 107.2(3) . .
Co1 N1 C7 C2 -1.5(6) . .
Co1 N1 C8 C9 137.9(3) . .
Co1 N1 C8 C10 -102.2(3) . .
Co1 N1 C8 C11 17.1(4) . .
Co1 O1 C1 C2 22.0(7) . .
Co1 O1 C1 C6 -157.8(4) . .
Co1 N2 C18 C13 -5.3(6) . .
Co1 N2 C19 C20 130.9(3) . .
Co1 N2 C19 C21 9.8(4) . .
Co1 N2 C19 C22 -108.4(3) . .
Co1 O3 C11 C8 46.5(4) . .
Co1 O4 C12 C13 7.9(6) . .
Co1 O4 C12 C17 -173.6(3) . .
Co1 O5 C21 C19 47.5(4) . .
Cl1 Fe1 O2 Fe2 -103.61(10) . .
Cl1 Fe1 O2 C10 87.8(3) . .
Cl1 Fe1 O3 Co1 171.85(9) . .
Cl1 Fe1 O3 C11 -73.6(3) . .
Cl1 Fe1 O5 Co1 -15.6(4) . .
Cl1 Fe1 O5 C21 101.8(4) . .
Cl1 Fe1 O6 Fe3 -10.73(11) . .
Cl1 Fe1 O6 C22 -175.3(3) . .
Cl1 Fe1 O11 Fe2 108.68(11) . .
Cl1 Fe1 O11 C43 -79.4(3) . .
Cl1 Fe3 O6 Fe1 10.68(11) . .
Cl1 Fe3 O6 C22 177.8(3) . .
Cl1 Fe3 O14 C54 -174.7(3) . .
Cl1 Fe3 O15 Co3 24.9(12) . .
Cl1 Fe3 O15 C55 139.4(10) . .
Cl1 Fe3 O17 Co3 -176.95(9) . .
Cl1 Fe3 O17 C65 -61.5(2) . .
Cl1 Fe3 O18 C66 90.4(3) . .
Fe1 Co1 N1 C7 -122.6(4) . .
Fe1 Co1 N1 C8 48.1(3) . .
Fe1 Co1 O1 C1 72.0(4) . .
Fe1 Co1 N2 C18 -121.0(3) . .
Fe1 Co1 N2 C19 54.0(3) . .
Fe1 Co1 O3 C11 -123.0(3) . .
Fe1 Co1 O4 C12 75.5(3) . .
Fe1 Co1 O5 C21 -123.4(3) . .
Fe1 Cl1 Fe3 Co3 164.31(4) . .
Fe1 Cl1 Fe3 O6 -7.92(8) . .
Fe1 Cl1 Fe3 O14 -101.07(9) . .
Fe1 Cl1 Fe3 O15 141.4(11) . .
Fe1 Cl1 Fe3 O17 167.13(8) . .
Fe1 Cl1 Fe3 O18 77.18(8) . .
Fe1 O2 C10 C8 15.1(5) . .
Fe1 O3 C11 C8 -62.5(4) . .
Fe1 O5 C21 C19 -64.9(4) . .
Fe1 O6 C22 C19 23.7(5) . .
Fe1 O11 C43 C41 -147.8(3) . .
N1 Co1 Fe1 Cl1 -93.44(12) . .
N1 Co1 Fe1 O2 7.10(14) . .
N1 Co1 Fe1 O3 -83.12(16) . .
N1 Co1 Fe1 O5 91.28(17) . .
N1 Co1 Fe1 O6 -176.76(14) . .
N1 Co1 Fe1 O11 78.25(16) . .
N1 Co1 O1 C1 -21.8(4) . .
N1 Co1 N2 C18 -145.8(13) . .
N1 Co1 N2 C19 29.2(15) . .
N1 Co1 O3 Fe1 94.31(14) . .
N1 Co1 O3 C11 -28.7(2) . .
N1 Co1 O4 C12 164.1(3) . .
N1 Co1 O5 Fe1 -88.29(15) . .
N1 Co1 O5 C21 148.3(3) . .
N1 C8 C10 O2 63.8(5) . .
N1 C8 C11 O3 -40.8(4) . .
O1 Co1 Fe1 Cl1 170.04(14) . .
O1 Co1 Fe1 O2 -89.42(16) . .
O1 Co1 Fe1 O3 -179.64(18) . .
O1 Co1 Fe1 O5 -5.24(18) . .
O1 Co1 Fe1 O6 86.72(16) . .
O1 Co1 Fe1 O11 -18.27(18) . .
O1 Co1 N1 C7 12.0(4) . .
O1 Co1 N1 C8 -177.3(3) . .
O1 Co1 N2 C18 103.9(4) . .
O1 Co1 N2 C19 -81.1(3) . .
O1 Co1 O3 Fe1 5(3) . .
O1 Co1 O3 C11 -118(2) . .
O1 Co1 O4 C12 -100.5(3) . .
O1 Co1 O5 Fe1 176.26(13) . .
O1 Co1 O5 C21 52.8(3) . .
O1 C1 C2 C3 178.0(5) . .
O1 C1 C2 C7 -6.5(8) . .
O1 C1 C6 C5 179.3(6) . .
C1 C2 C3 C4 1.2(9) . .
C1 C2 C7 N1 -4.6(8) . .
N2 Co1 Fe1 Cl1 89.28(12) . .
N2 Co1 Fe1 O2 -170.18(14) . .
N2 Co1 Fe1 O3 99.60(16) . .
N2 Co1 Fe1 O5 -86.00(17) . .
N2 Co1 Fe1 O6 5.96(14) . .
N2 Co1 Fe1 O11 -99.03(17) . .
N2 Co1 N1 C7 -97.8(14) . .
N2 Co1 N1 C8 72.8(15) . .
N2 Co1 O1 C1 152.1(4) . .
N2 Co1 O3 Fe1 -79.71(14) . .
N2 Co1 O3 C11 157.3(2) . .
N2 Co1 O4 C12 -13.6(3) . .
N2 Co1 O5 Fe1 89.85(14) . .
N2 Co1 O5 C21 -33.6(3) . .
N2 C19 C21 O5 -36.0(4) . .
N2 C19 C22 O6 59.1(4) . .
Co2 Fe2 O2 Fe1 -61.83(16) . .
Co2 Fe2 O2 C10 107.6(3) . .
Co2 Fe2 O8 Fe2 130.86(10) . 3_766
Co2 Fe2 O8 C32 -31.1(3) . .
Co2 Fe2 O9 C33 118.1(3) . .
Co2 Fe2 O11 Fe1 125.02(11) . .
Co2 Fe2 O11 C43 -46.0(3) . .
Co2 Fe2 O12 C44 117.1(3) . .
Co2 N3 C29 C24 -3.3(6) . .
Co2 N3 C30 C31 132.1(3) . .
Co2 N3 C30 C32 -106.4(3) . .
Co2 N3 C30 C33 12.0(4) . .
Co2 N4 C40 C35 3.5(7) . .
Co2 N4 C41 C42 134.3(3) . .
Co2 N4 C41 C43 -105.0(3) . .
Co2 N4 C41 C44 14.5(4) . .
Co2 O7 C23 C24 8.5(7) . .
Co2 O7 C23 C28 -172.1(3) . .
Co2 O9 C33 C30 47.2(4) . .
Co2 O10 C34 C35 15.6(7) . .
Co2 O10 C34 C39 -166.4(4) . .
Co2 O12 C44 C41 46.3(4) . .
Fe2 Co2 N3 C29 -124.7(4) . .
Fe2 Co2 N3 C30 52.0(3) . .
Fe2 Co2 N4 C40 -129.6(4) . .
Fe2 Co2 N4 C41 50.1(3) . .
Fe2 Co2 O7 C23 78.4(4) . .
Fe2 Co2 O9 C33 -124.5(3) . .
Fe2 Co2 O10 C34 81.3(4) . .
Fe2 Co2 O12 C44 -125.2(3) . .
Fe2 O2 C10 C8 -151.2(3) . .
Fe2 O8 C32 C30 5.7(5) . .
Fe2 O8 C32 C30 -153.5(3) 3_766 .
Fe2 O9 C33 C30 -65.1(4) . .
Fe2 O11 C43 C41 21.6(5) . .
Fe2 O12 C44 C41 -65.0(4) . .
O2 Fe1 O3 Co1 -90.88(12) . .
O2 Fe1 O3 C11 23.7(3) . .
O2 Fe1 O5 Co1 95.57(13) . .
O2 Fe1 O5 C21 -147.0(3) . .
O2 Fe1 O6 Fe3 -117.8(14) . .
O2 Fe1 O6 C22 77.6(15) . .
O2 Fe1 O11 Fe2 11.95(12) . .
O2 Fe1 O11 C43 -176.1(3) . .
O2 Fe2 O8 Fe2 -92.43(13) . 3_766
O2 Fe2 O8 C32 105.7(3) . .
O2 Fe2 O9 Co2 163.98(12) . .
O2 Fe2 O9 C33 -77.9(3) . .
O2 Fe2 O11 Fe1 -11.87(12) . .
O2 Fe2 O11 C43 177.1(4) . .
O2 Fe2 O12 Co2 -77.7(5) . .
O2 Fe2 O12 C44 39.4(6) . .
C2 C1 C6 C5 -0.4(9) . .
C2 C3 C4 C5 2.5(11) . .
C2S N1S C1S O1S -174.2(9) . .
Co3 Fe3 O6 Fe1 -160.64(6) . .
Co3 Fe3 O6 C22 6.4(3) . .
Co3 Fe3 O14 C54 -38.3(3) . .
Co3 Fe3 O15 C55 114.6(3) . .
Co3 Fe3 O17 C65 115.5(3) . .
Co3 Fe3 O18 C66 -46.0(3) . .
Co3 N5 C51 C46 -0.3(6) . .
Co3 N5 C52 C53 129.5(3) . .
Co3 N5 C52 C54 -108.8(3) . .
Co3 N5 C52 C55 11.5(4) . .
Co3 N6 C62 C57 -4.2(7) . .
Co3 N6 C63 C64 126.0(3) . .
Co3 N6 C63 C65 7.2(4) . .
Co3 N6 C63 C66 -112.5(3) . .
Co3 O13 C45 C46 14.1(6) . .
Co3 O13 C45 C50 -165.9(3) . .
Co3 O15 C55 C52 46.0(4) . .
Co3 O16 C56 C57 7.7(7) . .
Co3 O16 C56 C61 -173.5(3) . .
Co3 O17 C65 C63 43.3(4) . .
Fe3 Cl1 Fe1 Co1 -78.48(4) . .
Fe3 Cl1 Fe1 O2 -176.26(9) . .
Fe3 Cl1 Fe1 O3 -85.09(8) . .
Fe3 Cl1 Fe1 O5 -66.2(4) . .
Fe3 Cl1 Fe1 O6 8.28(8) . .
Fe3 Cl1 Fe1 O11 107.01(8) . .
Fe3 Co3 N5 C51 -124.2(4) . .
Fe3 Co3 N5 C52 54.4(2) . .
Fe3 Co3 N6 C62 -123.7(4) . .
Fe3 Co3 N6 C63 55.2(3) . .
Fe3 Co3 O13 C45 76.4(4) . .
Fe3 Co3 O15 C55 -123.5(3) . .
Fe3 Co3 O16 C56 77.0(4) . .
Fe3 Co3 O17 C65 -121.6(3) . .
Fe3 O6 C22 C19 -140.1(3) . .
Fe3 O14 C54 C52 15.3(5) . .
Fe3 O15 C55 C52 -62.1(4) . .
Fe3 O17 C65 C63 -65.9(4) . .
Fe3 O18 C66 C63 22.9(5) . .
N3 Co2 Fe2 O2 -106.67(16) . .
N3 Co2 Fe2 O8 76.93(15) . 3_766
N3 Co2 Fe2 O8 1.76(13) . .
N3 Co2 Fe2 O9 -84.06(17) . .
N3 Co2 Fe2 O11 -174.78(13) . .
N3 Co2 Fe2 O12 95.66(17) . .
N3 Co2 N4 C40 -150.6(19) . .
N3 Co2 N4 C41 29(2) . .
N3 Co2 O7 C23 -12.8(4) . .
N3 Co2 O9 Fe2 92.16(14) . .
N3 Co2 O9 C33 -32.4(2) . .
N3 Co2 O10 C34 165.0(4) . .
N3 Co2 O12 Fe2 -83.51(15) . .
N3 Co2 O12 C44 151.2(3) . .
N3 C30 C32 O8 66.5(5) . .
N3 C30 C33 O9 -37.0(5) . .
O3 Co1 Fe1 Cl1 -10.32(12) . .
O3 Co1 Fe1 O2 90.22(14) . .
O3 Co1 Fe1 O5 174.40(17) . .
O3 Co1 Fe1 O6 -93.64(14) . .
O3 Co1 Fe1 O11 161.37(17) . .
O3 Co1 N1 C7 -165.1(4) . .
O3 Co1 N1 C8 5.6(3) . .
O3 Co1 O1 C1 67(3) . .
O3 Co1 N2 C18 -79.0(4) . .
O3 Co1 N2 C19 95.9(3) . .
O3 Co1 O4 C12 79.5(3) . .
O3 Co1 O5 Fe1 -3.81(12) . .
O3 Co1 O5 C21 -127.2(3) . .
O3 Fe1 O2 Fe2 167.99(12) . .
O3 Fe1 O2 C10 -0.6(3) . .
O3 Fe1 O5 Co1 3.67(11) . .
O3 Fe1 O5 C21 121.1(3) . .
O3 Fe1 O6 Fe3 77.16(13) . .
O3 Fe1 O6 C22 -87.4(3) . .
O3 Fe1 O11 Fe2 11.7(6) . .
O3 Fe1 O11 C43 -176.4(5) . .
C3 C2 C7 N1 171.0(5) . .
C3 C4 C5 C6 -5.4(12) . .
C3S N1S C1S O1S 12.3(14) . .
N4 Co2 Fe2 O2 75.01(16) . .
N4 Co2 Fe2 O8 -176.56(14) . .
N4 Co2 Fe2 O8 -101.40(16) . 3_766
N4 Co2 Fe2 O9 97.61(17) . .
N4 Co2 Fe2 O11 6.90(14) . .
N4 Co2 Fe2 O12 -82.66(17) . .
N4 Co2 N3 C29 -104(2) . .
N4 Co2 N3 C30 73(2) . .
N4 Co2 O7 C23 162.9(4) . .
N4 Co2 O9 Fe2 -83.69(16) . .
N4 Co2 O9 C33 151.8(3) . .
N4 Co2 O10 C34 -13.0(4) . .
N4 Co2 O12 Fe2 94.81(15) . .
N4 Co2 O12 C44 -30.4(3) . .
N4 C41 C43 O11 61.3(5) . .
N4 C41 C44 O12 -38.6(5) . .
O4 Co1 Fe1 Cl1 -4.30(13) . .
O4 Co1 Fe1 O2 96.23(14) . .
O4 Co1 Fe1 O3 6.02(16) . .
O4 Co1 Fe1 O5 -179.58(17) . .
O4 Co1 Fe1 O6 -87.63(14) . .
O4 Co1 Fe1 O11 167.39(16) . .
O4 Co1 N1 C7 103.6(4) . .
O4 Co1 N1 C8 -85.7(3) . .
O4 Co1 O1 C1 -112.1(4) . .
O4 Co1 N2 C18 12.6(4) . .
O4 Co1 N2 C19 -172.4(3) . .
O4 Co1 O3 Fe1 -175.66(12) . .
O4 Co1 O3 C11 61.3(2) . .
O4 Co1 O5 Fe1 3.6(15) . .
O4 Co1 O5 C21 -119.9(14) . .
O4 C12 C13 C14 -178.5(4) . .
O4 C12 C13 C18 3.7(7) . .
O4 C12 C17 C16 179.3(5) . .
C4 C5 C6 C1 4.4(12) . .
N5 Co3 Fe3 Cl1 97.51(12) . .
N5 Co3 Fe3 O6 -94.95(17) . .
N5 Co3 Fe3 O14 2.31(14) . .
N5 Co3 Fe3 O15 -85.12(16) . .
N5 Co3 Fe3 O17 93.12(16) . .
N5 Co3 Fe3 O18 -176.40(13) . .
N5 Co3 N6 C62 -132.6(16) . .
N5 Co3 N6 C63 46.3(18) . .
N5 Co3 O13 C45 -15.8(3) . .
N5 Co3 O15 Fe3 92.23(13) . .
N5 Co3 O15 C55 -31.2(2) . .
N5 Co3 O16 C56 163.1(4) . .
N5 Co3 O17 Fe3 -86.46(15) . .
N5 Co3 O17 C65 151.9(3) . .
N5 C52 C54 O14 61.2(5) . .
N5 C52 C55 O15 -36.6(4) . .
O5 Co1 Fe1 Cl1 175.28(13) . .
O5 Co1 Fe1 O2 -84.18(15) . .
O5 Co1 Fe1 O3 -174.40(17) . .
O5 Co1 Fe1 O6 91.96(15) . .
O5 Co1 Fe1 O11 -13.03(17) . .
O5 Co1 N1 C7 -81.2(4) . .
O5 Co1 N1 C8 89.5(3) . .
O5 Co1 O1 C1 68.5(4) . .
O5 Co1 N2 C18 -162.5(4) . .
O5 Co1 N2 C19 12.4(3) . .
O5 Co1 O3 Fe1 3.72(11) . .
O5 Co1 O3 C11 -119.3(2) . .
O5 Co1 O4 C12 72.2(15) . .
O5 Fe1 O2 Fe2 89.55(13) . .
O5 Fe1 O2 C10 -79.1(3) . .
O5 Fe1 O3 Co1 -3.57(11) . .
O5 Fe1 O3 C11 111.0(3) . .
O5 Fe1 O6 Fe3 155.77(14) . .
O5 Fe1 O6 C22 -8.8(3) . .
O5 Fe1 O11 Fe2 -72.99(14) . .
O5 Fe1 O11 C43 99.0(3) . .
C5S N2S C4S O2S 5.1(9) . .
N6 Co3 Fe3 Cl1 -81.66(11) . .
N6 Co3 Fe3 O6 85.87(17) . .
N6 Co3 Fe3 O14 -176.86(13) . .
N6 Co3 Fe3 O15 95.71(16) . .
N6 Co3 Fe3 O17 -86.05(16) . .
N6 Co3 Fe3 O18 4.43(13) . .
N6 Co3 N5 C51 -115.2(17) . .
N6 Co3 N5 C52 63.3(18) . .
N6 Co3 O13 C45 159.8(3) . .
N6 Co3 O15 Fe3 -83.52(13) . .
N6 Co3 O15 C55 153.0(2) . .
N6 Co3 O16 C56 -13.9(4) . .
N6 Co3 O17 Fe3 90.59(14) . .
N6 Co3 O17 C65 -31.0(3) . .
N6 C63 C65 O17 -32.3(5) . .
N6 C63 C66 O18 58.0(4) . .
O6 Fe1 O2 Fe2 2.9(15) . .
O6 Fe1 O2 C10 -165.7(13) . .
O6 Fe1 O3 Co1 87.90(12) . .
O6 Fe1 O3 C11 -157.5(3) . .
O6 Fe1 O5 Co1 -89.15(13) . .
O6 Fe1 O5 C21 28.3(3) . .
O6 Fe1 O11 Fe2 -166.82(12) . .
O6 Fe1 O11 C43 5.1(3) . .
O6 Fe3 O14 C54 103.7(3) . .
O6 Fe3 O15 Co3 173.78(11) . .
O6 Fe3 O15 C55 -71.7(3) . .
O6 Fe3 O17 Co3 -108.2(11) . .
O6 Fe3 O17 C65 7.2(13) . .
O6 Fe3 O18 C66 172.0(3) . .
C6 C1 C2 C3 -2.2(7) . .
C6 C1 C2 C7 173.3(5) . .
C6S N2S C4S O2S 178.7(6) . .
O7 Co2 Fe2 O2 158.24(19) . .
O7 Co2 Fe2 O8 -93.33(17) . .
O7 Co2 Fe2 O8 -18.16(19) . 3_766
O7 Co2 Fe2 O9 -179.2(2) . .
O7 Co2 Fe2 O11 90.13(17) . .
O7 Co2 Fe2 O12 0.6(2) . .
O7 Co2 N3 C29 10.2(4) . .
O7 Co2 N3 C30 -173.0(3) . .
O7 Co2 N4 C40 95.1(4) . .
O7 Co2 N4 C41 -85.2(3) . .
O7 Co2 O9 Fe2 10(3) . .
O7 Co2 O9 C33 -114(3) . .
O7 Co2 O10 C34 -99.0(4) . .
O7 Co2 O12 Fe2 -179.60(14) . .
O7 Co2 O12 C44 55.2(3) . .
O7 C23 C24 C25 179.3(5) . .
O7 C23 C24 C29 2.4(8) . .
O7 C23 C28 C27 -179.5(5) . .
C7 N1 C8 C9 -50.9(5) . .
C7 N1 C8 C10 69.0(5) . .
C7 N1 C8 C11 -171.7(4) . .
C7 C2 C3 C4 -174.5(6) . .
C8S N3S C7S O3S -3.8(12) . .
O8 Fe2 O2 Fe1 -168.07(12) . .
O8 Fe2 O2 Fe1 115.44(13) 3_766 .
O8 Fe2 O2 C10 -75.1(3) 3_766 .
O8 Fe2 O2 C10 1.4(3) . .
O8 Fe2 O8 Fe2 0.000(2) 3_766 3_766
O8 Fe2 O8 C32 -161.9(4) 3_766 .
O8 Fe2 O9 Co2 -96.00(13) . .
O8 Fe2 O9 Co2 -60.0(5) 3_766 .
O8 Fe2 O9 C33 58.1(5) 3_766 .
O8 Fe2 O9 C33 22.1(3) . .
O8 Fe2 O11 Fe1 -103.03(13) 3_766 .
O8 Fe2 O11 Fe1 -10.8(14) . .
O8 Fe2 O11 C43 86.0(4) 3_766 .
O8 Fe2 O11 C43 178(100) . .
O8 Fe2 O12 Co2 89.80(13) . .
O8 Fe2 O12 Co2 165.88(12) 3_766 .
O8 Fe2 O12 C44 -77.0(3) 3_766 .
O8 Fe2 O12 C44 -153.1(3) . .
C8 N1 C7 C2 -171.8(4) . .
C9S N3S C7S O3S -179.8(8) . .
O9 Co2 Fe2 O2 -22.61(18) . .
O9 Co2 Fe2 O8 160.99(17) . 3_766
O9 Co2 Fe2 O8 85.82(15) . .
O9 Co2 Fe2 O11 -90.72(15) . .
O9 Co2 Fe2 O12 179.72(18) . .
O9 Co2 N3 C29 -166.5(4) . .
O9 Co2 N3 C30 10.3(3) . .
O9 Co2 N4 C40 -88.2(4) . .
O9 Co2 N4 C41 91.5(3) . .
O9 Co2 O7 C23 69(3) . .
O9 Co2 O10 C34 81.6(4) . .
O9 Co2 O12 Fe2 -0.19(12) . .
O9 Co2 O12 C44 -125.4(3) . .
O9 Fe2 O2 Fe1 -76.04(14) . .
O9 Fe2 O2 C10 93.4(3) . .
O9 Fe2 O8 Fe2 170.04(13) . 3_766
O9 Fe2 O8 C32 8.1(3) . .
O9 Fe2 O11 Fe1 85.72(13) . .
O9 Fe2 O11 C43 -85.3(4) . .
O9 Fe2 O12 Co2 0.18(12) . .
O9 Fe2 O12 C44 117.3(3) . .
C9 C8 C10 O2 -173.0(3) . .
C9 C8 C11 O3 -162.8(3) . .
O10 Co2 Fe2 O2 -22.2(2) . .
O10 Co2 Fe2 O8 161.35(18) . 3_766
O10 Co2 Fe2 O8 86.19(17) . .
O10 Co2 Fe2 O9 0.4(2) . .
O10 Co2 Fe2 O11 -90.35(17) . .
O10 Co2 Fe2 O12 -179.9(2) . .
O10 Co2 N3 C29 101.8(4) . .
O10 Co2 N3 C30 -81.4(3) . .
O10 Co2 N4 C40 3.7(4) . .
O10 Co2 N4 C41 -176.6(3) . .
O10 Co2 O7 C23 -101.3(4) . .
O10 Co2 O9 Fe2 -179.73(15) . .
O10 Co2 O9 C33 55.7(3) . .
O10 Co2 O12 Fe2 0.8(19) . .
O10 Co2 O12 C44 -124.4(18) . .
O10 C34 C35 C36 177.7(5) . .
O10 C34 C35 C40 -6.2(8) . .
O10 C34 C39 C38 -179.9(6) . .
C10 C8 C11 O3 77.9(4) . .
C11S N4S C10S O4S 176.5(6) . .
O11 Fe1 O2 Fe2 -11.95(12) . .
O11 Fe1 O2 C10 179.4(3) . .
O11 Fe1 O3 Co1 -90.6(6) . .
O11 Fe1 O3 C11 24.0(7) . .
O11 Fe1 O5 Co1 171.28(11) . .
O11 Fe1 O5 C21 -71.3(3) . .
O11 Fe1 O6 Fe3 -103.15(14) . .
O11 Fe1 O6 C22 92.3(3) . .
O11 Fe2 O2 Fe1 11.84(12) . .
O11 Fe2 O2 C10 -178.7(3) . .
O11 Fe2 O8 Fe2 -93.5(14) . 3_766
O11 Fe2 O8 C32 104.6(14) . .
O11 Fe2 O9 Co2 88.92(13) . .
O11 Fe2 O9 C33 -153.0(3) . .
O11 Fe2 O12 Co2 -89.81(13) . .
O11 Fe2 O12 C44 27.3(3) . .
C11 C8 C10 O2 -51.3(5) . .
C12S N4S C10S O4S 0.3(9) . .
O12 Co2 Fe2 O2 157.67(17) . .
O12 Co2 Fe2 O8 -18.73(16) . 3_766
O12 Co2 Fe2 O8 -93.90(15) . .
O12 Co2 Fe2 O9 -179.72(19) . .
O12 Co2 Fe2 O11 89.56(15) . .
O12 Co2 N3 C29 -82.6(4) . .
O12 Co2 N3 C30 94.2(3) . .
O12 Co2 N4 C40 -171.9(4) . .
O12 Co2 N4 C41 7.9(3) . .
O12 Co2 O7 C23 78.7(4) . .
O12 Co2 O9 Fe2 0.19(12) . .
O12 Co2 O9 C33 -124.4(2) . .
O12 Co2 O10 C34 81(2) . .
O12 Fe2 O2 Fe1 -0.7(5) . .
O12 Fe2 O2 C10 168.8(4) . .
O12 Fe2 O8 Fe2 91.05(13) . 3_766
O12 Fe2 O8 C32 -70.9(3) . .
O12 Fe2 O9 Co2 -0.18(12) . .
O12 Fe2 O9 C33 117.9(3) . .
O12 Fe2 O11 Fe1 164.69(13) . .
O12 Fe2 O11 C43 -6.3(4) . .
C12 C13 C14 C15 -1.8(7) . .
C12 C13 C18 N2 -5.2(7) . .
O13 Co3 Fe3 Cl1 2.46(15) . .
O13 Co3 Fe3 O6 170.00(18) . .
O13 Co3 Fe3 O14 -92.74(16) . .
O13 Co3 Fe3 O15 179.83(18) . .
O13 Co3 Fe3 O17 -1.93(18) . .
O13 Co3 Fe3 O18 88.55(15) . .
O13 Co3 N5 C51 9.3(4) . .
O13 Co3 N5 C52 -172.2(3) . .
O13 Co3 N6 C62 102.6(4) . .
O13 Co3 N6 C63 -78.5(3) . .
O13 Co3 O15 Fe3 -3(3) . .
O13 Co3 O15 C55 -126(3) . .
O13 Co3 O16 C56 -102.0(4) . .
O13 Co3 O17 Fe3 178.60(13) . .
O13 Co3 O17 C65 57.0(3) . .
O13 C45 C46 C47 178.1(4) . .
O13 C45 C46 C51 -1.2(7) . .
O13 C45 C50 C49 -178.9(4) . .
C13 C12 C17 C16 -2.2(7) . .
C13 C14 C15 C16 -0.6(8) . .
O14 Fe3 O6 Fe1 102.87(14) . .
O14 Fe3 O6 C22 -90.0(3) . .
O14 Fe3 O15 Co3 -92.78(13) . .
O14 Fe3 O15 C55 21.8(3) . .
O14 Fe3 O17 Co3 90.17(12) . .
O14 Fe3 O17 C65 -154.4(2) . .
O14 Fe3 O18 C66 -178(100) . .
C14 C13 C18 N2 176.9(4) . .
C14 C15 C16 C17 1.6(8) . .
O15 Co3 Fe3 Cl1 -177.37(13) . .
O15 Co3 Fe3 O6 -9.84(18) . .
O15 Co3 Fe3 O14 87.43(15) . .
O15 Co3 Fe3 O17 178.24(18) . .
O15 Co3 Fe3 O18 -91.28(14) . .
O15 Co3 N5 C51 -168.3(4) . .
O15 Co3 N5 C52 10.2(3) . .
O15 Co3 N6 C62 -79.8(4) . .
O15 Co3 N6 C63 99.1(3) . .
O15 Co3 O13 C45 79(3) . .
O15 Co3 O16 C56 77.8(4) . .
O15 Co3 O17 Fe3 -1.23(12) . .
O15 Co3 O17 C65 -122.9(3) . .
O15 Fe3 O6 Fe1 -167.06(13) . .
O15 Fe3 O6 C22 0.0(3) . .
O15 Fe3 O14 C54 1.4(3) . .
O15 Fe3 O17 Co3 1.15(11) . .
O15 Fe3 O17 C65 116.6(3) . .
O15 Fe3 O18 C66 -85.7(3) . .
C15 C16 C17 C12 -0.1(8) . .
O16 Co3 Fe3 Cl1 -176.26(14) . .
O16 Co3 Fe3 O6 -8.72(19) . .
O16 Co3 Fe3 O14 88.54(16) . .
O16 Co3 Fe3 O15 1.12(18) . .
O16 Co3 Fe3 O17 179.36(19) . .
O16 Co3 Fe3 O18 -90.16(16) . .
O16 Co3 N5 C51 99.8(4) . .
O16 Co3 N5 C52 -81.7(3) . .
O16 Co3 N6 C62 12.2(4) . .
O16 Co3 N6 C63 -168.9(3) . .
O16 Co3 O13 C45 -104.5(3) . .
O16 Co3 O15 Fe3 -179.22(13) . .
O16 Co3 O15 C55 57.3(2) . .
O16 Co3 O17 Fe3 -17(5) . .
O16 Co3 O17 C65 -138(5) . .
O16 C56 C57 C58 178.5(5) . .
O16 C56 C57 C62 4.8(8) . .
O16 C56 C61 C60 -179.2(5) . .
O17 Co3 Fe3 Cl1 4.39(13) . .
O17 Co3 Fe3 O6 171.92(18) . .
O17 Co3 Fe3 O14 -90.81(15) . .
O17 Co3 Fe3 O15 -178.24(18) . .
O17 Co3 Fe3 O18 90.48(14) . .
O17 Co3 N5 C51 -81.7(4) . .
O17 Co3 N5 C52 96.9(3) . .
O17 Co3 N6 C62 -166.4(4) . .
O17 Co3 N6 C63 12.6(3) . .
O17 Co3 O13 C45 75.1(3) . .
O17 Co3 O15 Fe3 1.19(12) . .
O17 Co3 O15 C55 -122.3(2) . .
O17 Co3 O16 C56 93(5) . .
O17 Fe3 O6 Fe1 -58.7(12) . .
O17 Fe3 O6 C22 108.4(11) . .
O17 Fe3 O14 C54 -77.9(3) . .
O17 Fe3 O15 Co3 -1.14(11) . .
O17 Fe3 O15 C55 113.4(3) . .
O17 Fe3 O18 C66 -6.3(3) . .
C17 C12 C13 C14 3.1(6) . .
C17 C12 C13 C18 -174.8(4) . .
O18 Fe3 O6 Fe1 -77.42(13) . .
O18 Fe3 O6 C22 89.7(3) . .
O18 Fe3 O14 C54 94(4) . .
O18 Fe3 O15 Co3 88.98(12) . .
O18 Fe3 O15 C55 -156.5(3) . .
O18 Fe3 O17 Co3 -89.59(12) . .
O18 Fe3 O17 C65 25.9(2) . .
C18 N2 C19 C20 -53.9(5) . .
C18 N2 C19 C21 -174.9(4) . .
C18 N2 C19 C22 66.8(5) . .
C18 C13 C14 C15 176.1(5) . .
C19 N2 C18 C13 180.0(4) . .
C20 C19 C21 O5 -158.7(4) . .
C20 C19 C22 O6 -177.7(4) . .
C21 C19 C22 O6 -55.8(5) . .
C22 C19 C21 O5 80.2(4) . .
C23 C24 C25 C26 -0.3(7) . .
C23 C24 C29 N3 -5.2(7) . .
C24 C23 C28 C27 -0.1(7) . .
C24 C25 C26 C27 0.8(8) . .
C25 C24 C29 N3 177.8(4) . .
C25 C26 C27 C28 -1.0(8) . .
C26 C27 C28 C23 0.6(8) . .
C28 C23 C24 C25 -0.1(7) . .
C28 C23 C24 C29 -177.0(4) . .
C29 N3 C30 C31 -50.9(5) . .
C29 N3 C30 C32 70.5(5) . .
C29 N3 C30 C33 -171.1(4) . .
C29 C24 C25 C26 176.7(4) . .
C30 N3 C29 C24 -179.9(4) . .
C31 C30 C32 O8 -170.0(4) . .
C31 C30 C33 O9 -158.1(4) . .
C32 C30 C33 O9 81.3(5) . .
C33 C30 C32 O8 -48.3(5) . .
C34 C35 C36 C37 0.5(9) . .
C34 C35 C40 N4 -4.2(8) . .
C35 C34 C39 C38 -1.7(9) . .
C35 C36 C37 C38 1.4(11) . .
C36 C35 C40 N4 171.9(5) . .
C36 C37 C38 C39 -3.4(12) . .
C37 C38 C39 C34 3.6(11) . .
C39 C34 C35 C36 -0.3(8) . .
C39 C34 C35 C40 175.8(5) . .
C40 N4 C41 C42 -46.0(6) . .
C40 N4 C41 C43 74.8(5) . .
C40 N4 C41 C44 -165.8(4) . .
C40 C35 C36 C37 -175.8(6) . .
C41 N4 C40 C35 -176.2(5) . .
C42 C41 C43 O11 -175.8(4) . .
C42 C41 C44 O12 -159.9(4) . .
C43 C41 C44 O12 80.0(5) . .
C44 C41 C43 O11 -54.8(5) . .
C45 C46 C47 C48 2.1(7) . .
C45 C46 C51 N5 -6.4(7) . .
C46 C45 C50 C49 1.0(7) . .
C46 C47 C48 C49 -1.4(7) . .
C47 C46 C51 N5 174.3(4) . .
C47 C48 C49 C50 0.5(7) . .
C48 C49 C50 C45 -0.4(7) . .
C50 C45 C46 C47 -1.8(6) . .
C50 C45 C46 C51 178.8(4) . .
C51 N5 C52 C53 -51.9(5) . .
C51 N5 C52 C54 69.8(5) . .
C51 N5 C52 C55 -169.9(4) . .
C51 C46 C47 C48 -178.6(4) . .
C52 N5 C51 C46 -178.8(4) . .
C53 C52 C54 O14 -175.6(4) . .
C53 C52 C55 O15 -156.5(4) . .
C54 C52 C55 O15 82.4(5) . .
C55 C52 C54 O14 -54.7(5) . .
C56 C57 C58 C59 0.6(8) . .
C56 C57 C62 N6 -6.7(8) . .
C57 C56 C61 C60 -0.3(7) . .
C57 C58 C59 C60 -0.3(9) . .
C58 C57 C62 N6 179.4(5) . .
C58 C59 C60 C61 -0.4(9) . .
C59 C60 C61 C56 0.7(9) . .
C61 C56 C57 C58 -0.3(7) . .
C61 C56 C57 C62 -174.0(5) . .
C62 N6 C63 C64 -55.1(5) . .
C62 N6 C63 C65 -173.9(4) . .
C62 N6 C63 C66 66.5(5) . .
C62 C57 C58 C59 174.7(5) . .
C63 N6 C62 C57 176.9(4) . .
C64 C63 C65 O17 -151.1(4) . .
C64 C63 C66 O18 179.6(3) . .
C65 C63 C66 O18 -57.7(4) . .
C66 C63 C65 O17 86.3(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 0.250 -0.017 0.250 1298 227 ' '
2 0.500 0.000 0.500 106 28 ' '
3 0.750 -0.026 0.750 1298 226 ' '
4 1.000 0.500 0.000 106 28 ' '
