#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:29:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179973 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/67/7026733.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_7026733
loop_
_publ_author_name
'Taguchi, Taketo'
'Thompson, Michael S.'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 Unusual Fe9 and Fe18 structural types from the use of
 2,6-pyridinedimethanol in Fe(III) cluster chemistry.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9131
_journal_page_last               9139
_journal_paper_doi               10.1039/c0dt00635a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C112 H145 Cl10 Fe18 N21 O89'
_chemical_formula_weight         4569.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-03-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.922(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.3129(17)
_cell_length_b                   13.9984(9)
_cell_length_c                   27.3080(18)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     8968.5(10)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω 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  0.1282
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49736
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_correction_T_min  0.5948
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             4628
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.060
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         15786
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2484
_reflns_number_gt                8269
_reflns_number_total             15786
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00635a.txt
_cod_data_source_block           tt32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P21/n
_cod_database_code               7026733
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.94979(6) 0.43992(9) 0.50749(7) 0.0363(4) Uani 1 1 d . . .
Fe2 Fe 0.91763(6) 0.49452(9) 0.59589(7) 0.0355(4) Uani 1 1 d . . .
Fe3 Fe 0.95608(6) 0.65808(9) 0.51870(7) 0.0366(4) Uani 1 1 d . . .
Fe4 Fe 0.88796(6) 0.70243(9) 0.60122(7) 0.0346(4) Uani 1 1 d . . .
Fe5 Fe 0.82150(6) 0.57529(9) 0.47497(7) 0.0343(4) Uani 1 1 d . . .
Fe6 Fe 0.75075(6) 0.75851(10) 0.50413(7) 0.0390(4) Uani 1 1 d . . .
Fe7 Fe 0.76983(6) 0.68459(10) 0.62990(7) 0.0364(4) Uani 1 1 d . . .
Fe8 Fe 0.78042(6) 0.50910(9) 0.56128(7) 0.0337(4) Uani 1 1 d . . .
Fe9 Fe 0.66142(6) 0.63667(10) 0.51886(7) 0.0389(4) Uani 1 1 d . . .
O1 O 0.8513(3) 0.5896(4) 0.5548(3) 0.0339(18) Uani 1 1 d . . .
O2 O 0.7528(3) 0.6569(4) 0.5528(3) 0.0350(17) Uani 1 1 d . . .
O3 O 0.9513(3) 0.5460(4) 0.5528(3) 0.0343(18) Uani 1 1 d . . .
O4 O 0.9500(3) 0.7348(4) 0.5771(3) 0.0396(19) Uani 1 1 d . . .
O5 O 0.8474(3) 0.7310(5) 0.6499(3) 0.0374(19) Uani 1 1 d . . .
O6 O 0.8536(3) 0.4285(4) 0.5982(3) 0.0375(19) Uani 1 1 d . . .
O7 O 0.6901(3) 0.5093(4) 0.5279(3) 0.0363(18) Uani 1 1 d . . .
O8 O 0.6855(3) 0.6788(5) 0.5956(3) 0.0407(19) Uani 1 1 d . . .
O9 O 0.5935(3) 0.5836(5) 0.4422(4) 0.053(2) Uani 1 1 d . . .
H9 H 0.5907 0.5403 0.4087 0.080 Uiso 1 1 d R . .
O10 O 0.8666(3) 0.4628(4) 0.4622(3) 0.0371(18) Uani 1 1 d . . .
O11 O 0.7582(3) 0.6766(4) 0.4492(3) 0.0385(19) Uani 1 1 d . . .
O12 O 0.9333(3) 0.5951(5) 0.6526(3) 0.0385(19) Uani 1 1 d . . .
O13 O 0.9404(3) 0.3689(4) 0.5664(3) 0.0406(19) Uani 1 1 d . . .
O14 O 0.7555(3) 0.8089(5) 0.6690(3) 0.049(2) Uani 1 1 d . . .
H14 H 0.7670 0.8694 0.6708 0.074 Uiso 1 1 d R . .
O15 O 0.7896(3) 0.5477(4) 0.6346(3) 0.0361(18) Uani 1 1 d . . .
O16 O 0.8734(3) 0.6716(4) 0.4666(3) 0.0364(18) Uani 1 1 d . . .
O17 O 1.0401(3) 0.6726(4) 0.5337(3) 0.0372(18) Uani 1 1 d . . .
O18 O 0.7702(3) 0.4827(4) 0.4877(3) 0.0338(17) Uani 1 1 d . . .
H18 H 0.7281 0.4717 0.4539 0.051 Uiso 1 1 d R . .
O19 O 0.8326(3) 0.7856(4) 0.5436(3) 0.0367(18) Uani 1 1 d . . .
H19 H 0.8460 0.8449 0.5407 0.055 Uiso 1 1 d R . .
O20 O 0.6673(3) 0.7412(5) 0.4763(3) 0.045(2) Uani 1 1 d . . .
H20 H 0.6315 0.7619 0.4382 0.067 Uiso 1 1 d R . .
O21 O 0.7334(3) 0.8777(5) 0.4520(4) 0.067(3) Uani 1 1 d . . .
H21C H 0.7021 0.9145 0.4471 0.100 Uiso 1 1 d R . .
H21D H 0.7670 0.9068 0.4612 0.100 Uiso 1 1 d R . .
O22 O 0.7450(3) 0.8580(5) 0.5612(4) 0.057(2) Uani 1 1 d . . .
H22A H 0.7200 0.8976 0.5628 0.086 Uiso 1 1 d R . .
H22B H 0.7778 0.9059 0.5761 0.086 Uiso 1 1 d R . .
O23 O 1.0362(3) 0.4462(4) 0.5360(3) 0.0354(18) Uani 1 1 d . . .
H23 H 1.0699 0.4316 0.5765 0.053 Uiso 1 1 d R . .
N1 N 0.9420(3) 0.8001(6) 0.6602(4) 0.040(2) Uani 1 1 d . . .
N2 N 0.7535(4) 0.3667(6) 0.5714(4) 0.036(2) Uani 1 1 d . . .
N3 N 0.5834(4) 0.6515(6) 0.5226(4) 0.041(2) Uani 1 1 d . . .
N4 N 0.7736(4) 0.5461(6) 0.3924(4) 0.041(2) Uani 1 1 d . . .
N5 N 0.9829(4) 0.4353(6) 0.6656(5) 0.047(3) Uani 1 1 d . . .
N6 N 0.7851(3) 0.6439(6) 0.7106(4) 0.038(2) Uani 1 1 d . . .
N7 N 0.9556(4) 0.7786(5) 0.4744(4) 0.044(3) Uani 1 1 d . . .
C1 C 0.9872(4) 0.8346(7) 0.6569(5) 0.041(3) Uani 1 1 d . . .
C2 C 1.0246(5) 0.8915(9) 0.6974(6) 0.061(4) Uani 1 1 d . . .
H2A H 1.0564 0.9163 0.6940 0.074 Uiso 1 1 calc R . .
C3 C 1.0181(5) 0.9144(9) 0.7431(6) 0.065(4) Uani 1 1 d . . .
H3A H 1.0446 0.9543 0.7712 0.078 Uiso 1 1 calc R . .
C4 C 0.9696(5) 0.8755(9) 0.7462(6) 0.060(4) Uani 1 1 d . . .
H4A H 0.9626 0.8892 0.7767 0.071 Uiso 1 1 calc R . .
C5 C 0.9331(4) 0.8179(7) 0.7042(5) 0.040(3) Uani 1 1 d . . .
C6 C 0.9916(4) 0.8040(8) 0.6055(5) 0.052(3) Uani 1 1 d . . .
H6A H 0.9860 0.8601 0.5815 0.062 Uiso 1 1 calc R . .
H6B H 1.0299 0.7774 0.6158 0.062 Uiso 1 1 calc R . .
C7 C 0.8827(4) 0.7665(8) 0.7026(5) 0.042(3) Uani 1 1 d . . .
H7A H 0.8959 0.7128 0.7291 0.050 Uiso 1 1 calc R . .
H7B H 0.8605 0.8106 0.7139 0.050 Uiso 1 1 calc R . .
C8 C 0.7932(4) 0.2984(7) 0.5956(5) 0.038(3) Uani 1 1 d . . .
C9 C 0.7790(5) 0.2071(7) 0.6020(5) 0.044(3) Uani 1 1 d . . .
H9A H 0.8077 0.1612 0.6217 0.053 Uiso 1 1 calc R . .
C10 C 0.7215(5) 0.1828(7) 0.5790(5) 0.051(3) Uani 1 1 d . . .
H10A H 0.7101 0.1185 0.5793 0.062 Uiso 1 1 calc R . .
C11 C 0.6820(5) 0.2532(8) 0.5559(5) 0.048(3) Uani 1 1 d . . .
H11A H 0.6427 0.2386 0.5428 0.057 Uiso 1 1 calc R . .
C12 C 0.6979(5) 0.3451(7) 0.5512(5) 0.042(3) Uani 1 1 d . . .
C13 C 0.8543(4) 0.3316(7) 0.6132(5) 0.043(3) Uani 1 1 d . . .
H13A H 0.8771 0.3245 0.6535 0.052 Uiso 1 1 calc R . .
H13B H 0.8721 0.2920 0.5951 0.052 Uiso 1 1 calc R . .
C14 C 0.6588(4) 0.4269(7) 0.5257(5) 0.041(3) Uani 1 1 d . . .
H14A H 0.6325 0.4117 0.4870 0.049 Uiso 1 1 calc R . .
H14B H 0.6358 0.4384 0.5454 0.049 Uiso 1 1 calc R . .
C15 C 0.5865(4) 0.6874(7) 0.5695(6) 0.046(3) Uani 1 1 d . . .
C16 C 0.5375(5) 0.7052(9) 0.5755(6) 0.057(4) Uani 1 1 d . . .
H16A H 0.5397 0.7320 0.6083 0.068 Uiso 1 1 calc R . .
C17 C 0.4866(5) 0.6829(11) 0.5325(7) 0.076(5) Uani 1 1 d . . .
H17A H 0.4524 0.6953 0.5352 0.091 Uiso 1 1 calc R . .
C18 C 0.4833(5) 0.6424(11) 0.4846(7) 0.083(5) Uani 1 1 d . . .
H18A H 0.4478 0.6241 0.4553 0.100 Uiso 1 1 calc R . .
C19 C 0.5336(5) 0.6301(8) 0.4817(6) 0.049(3) Uani 1 1 d . . .
C20 C 0.6457(4) 0.7089(8) 0.6141(5) 0.045(3) Uani 1 1 d . . .
H20A H 0.6499 0.7782 0.6220 0.054 Uiso 1 1 calc R . .
H20B H 0.6525 0.6745 0.6482 0.054 Uiso 1 1 calc R . .
C21 C 0.5345(5) 0.5895(10) 0.4310(6) 0.062(4) Uani 1 1 d . . .
H21A H 0.5168 0.5253 0.4228 0.075 Uiso 1 1 calc R . .
H21B H 0.5132 0.6316 0.3990 0.075 Uiso 1 1 calc R . .
C22 C 0.7871(5) 0.4692(8) 0.3711(6) 0.044(3) Uani 1 1 d . . .
C23 C 0.7534(6) 0.4425(9) 0.3168(6) 0.059(4) Uani 1 1 d . . .
H23A H 0.7629 0.3879 0.3020 0.070 Uiso 1 1 calc R . .
C24 C 0.7069(6) 0.4956(10) 0.2853(6) 0.067(4) Uani 1 1 d . . .
H24A H 0.6837 0.4784 0.2481 0.081 Uiso 1 1 calc R . .
C25 C 0.6928(6) 0.5774(9) 0.3081(6) 0.060(4) Uani 1 1 d . . .
H25A H 0.6606 0.6158 0.2866 0.072 Uiso 1 1 calc R . .
C26 C 0.7274(5) 0.5982(7) 0.3617(5) 0.040(3) Uani 1 1 d . . .
C27 C 0.8389(5) 0.4144(8) 0.4113(6) 0.052(3) Uani 1 1 d . . .
H27A H 0.8269 0.3502 0.4174 0.063 Uiso 1 1 calc R . .
H27B H 0.8658 0.4059 0.3956 0.063 Uiso 1 1 calc R . .
C28 C 0.7158(5) 0.6767(8) 0.3926(5) 0.049(3) Uani 1 1 d . . .
H28A H 0.7162 0.7390 0.3757 0.059 Uiso 1 1 calc R . .
H28B H 0.6776 0.6677 0.3906 0.059 Uiso 1 1 calc R . .
C29 C 1.0007(6) 0.4849(10) 0.7114(7) 0.067(4) Uani 1 1 d . . .
C30 C 1.0373(7) 0.4418(12) 0.7596(7) 0.094(6) Uani 1 1 d . . .
H30A H 1.0501 0.4750 0.7934 0.113 Uiso 1 1 calc R . .
C31 C 1.0558(8) 0.3479(12) 0.7584(8) 0.105(7) Uani 1 1 d . . .
H31A H 1.0816 0.3180 0.7916 0.126 Uiso 1 1 calc R . .
C32 C 1.0374(6) 0.3003(11) 0.7111(6) 0.071(4) Uani 1 1 d . . .
H32A H 1.0490 0.2364 0.7100 0.085 Uiso 1 1 calc R . .
C33 C 1.0014(5) 0.3470(8) 0.6644(6) 0.050(3) Uani 1 1 d . . .
C34 C 0.9764(6) 0.5849(9) 0.7066(6) 0.066(4) Uani 1 1 d . . .
H34A H 0.9607 0.5935 0.7330 0.079 Uiso 1 1 calc R . .
H34B H 1.0066 0.6332 0.7145 0.079 Uiso 1 1 calc R . .
C35 C 0.9801(5) 0.3056(7) 0.6081(5) 0.051(4) Uani 1 1 d . . .
H35A H 1.0128 0.2932 0.6004 0.061 Uiso 1 1 calc R . .
H35B H 0.9611 0.2439 0.6065 0.061 Uiso 1 1 calc R . .
C36 C 0.7776(4) 0.7034(8) 0.7444(5) 0.041(3) Uani 1 1 d . . .
C37 C 0.7889(6) 0.6777(10) 0.7961(6) 0.062(4) Uani 1 1 d . . .
H37A H 0.7815 0.7209 0.8189 0.075 Uiso 1 1 calc R . .
C38 C 0.8112(7) 0.5880(12) 0.8155(7) 0.080(5) Uani 1 1 d . . .
H38A H 0.8197 0.5689 0.8517 0.096 Uiso 1 1 calc R . .
C39 C 0.8210(5) 0.5258(9) 0.7798(6) 0.056(3) Uani 1 1 d . . .
H39A H 0.8374 0.4645 0.7919 0.067 Uiso 1 1 calc R . .
C40 C 0.8060(5) 0.5562(8) 0.7272(5) 0.044(3) Uani 1 1 d . . .
C41 C 0.7550(5) 0.7992(8) 0.7217(5) 0.054(3) Uani 1 1 d . . .
H41A H 0.7157 0.8063 0.7171 0.065 Uiso 1 1 calc R . .
H41B H 0.7790 0.8495 0.7472 0.065 Uiso 1 1 calc R . .
C42 C 0.8124(5) 0.4976(8) 0.6848(5) 0.049(3) Uani 1 1 d . . .
H42A H 0.8532 0.4838 0.6967 0.059 Uiso 1 1 calc R . .
H42B H 0.7921 0.4361 0.6800 0.059 Uiso 1 1 calc R . .
C43 C 0.9051(5) 0.8135(7) 0.4394(5) 0.039(3) Uani 1 1 d . . .
C44 C 0.9023(5) 0.8981(8) 0.4116(6) 0.057(4) Uani 1 1 d . . .
H44A H 0.8669 0.9251 0.3865 0.069 Uiso 1 1 calc R . .
C45 C 0.9542(6) 0.9415(8) 0.4224(6) 0.062(4) Uani 1 1 d . . .
H45A H 0.9537 0.9982 0.4030 0.075 Uiso 1 1 calc R . .
C46 C 1.0051(5) 0.9062(7) 0.4591(6) 0.049(3) Uani 1 1 d . . .
H46A H 1.0396 0.9388 0.4672 0.059 Uiso 1 1 calc R . .
C47 C 1.0048(4) 0.8212(7) 0.4846(5) 0.040(3) Uani 1 1 d . . .
C48 C 0.8543(4) 0.7571(6) 0.4342(5) 0.039(3) Uani 1 1 d . . .
H48A H 0.8312 0.7959 0.4470 0.047 Uiso 1 1 calc R . .
H48B H 0.8301 0.7402 0.3952 0.047 Uiso 1 1 calc R . .
C49 C 1.0567(4) 0.7667(7) 0.5247(5) 0.047(3) Uani 1 1 d . . .
H49A H 1.0847 0.7613 0.5099 0.057 Uiso 1 1 calc R . .
H49B H 1.0750 0.8017 0.5600 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.8812(2) 1.0311(4) 0.5888(3) 0.0365(9) Uiso 0.50 1 d PD A 1
O24 O 0.8661(8) 1.1156(11) 0.5588(10) 0.079(2) Uani 0.50 1 d PD A 1
O25 O 0.8965(12) 0.9605(18) 0.5598(12) 0.079(2) Uani 0.50 1 d PD A 1
O26 O 0.8406(8) 0.9938(10) 0.6012(9) 0.079(2) Uani 0.50 1 d PD A 1
O27 O 0.9320(6) 1.0561(11) 0.6388(6) 0.079(2) Uani 0.50 1 d PD A 1
Cl1' Cl 0.8624(2) 1.0336(4) 0.5679(2) 0.0365(9) Uiso 0.50 1 d PD B 2
O24' O 0.8806(9) 1.1235(11) 0.5621(11) 0.079(2) Uani 0.50 1 d PD B 2
O25' O 0.8898(12) 0.9609(17) 0.5524(12) 0.079(2) Uani 0.50 1 d PD B 2
O26' O 0.8049(6) 1.0212(11) 0.5480(8) 0.079(2) Uani 0.50 1 d PD B 2
O27' O 0.8882(7) 1.0228(11) 0.6314(6) 0.079(2) Uani 0.50 1 d PD B 2
Cl2 Cl 0.63434(14) 0.4553(2) 0.66703(16) 0.0624(9) Uani 1 1 d D . .
O28 O 0.6790(5) 0.4179(9) 0.6574(5) 0.124(5) Uani 1 1 d D . .
O29 O 0.6607(5) 0.5245(7) 0.7103(4) 0.114(4) Uani 1 1 d D . .
O30 O 0.6114(4) 0.3824(7) 0.6853(4) 0.096(4) Uani 1 1 d D . .
O31 O 0.5927(4) 0.5010(7) 0.6175(4) 0.086(3) Uani 1 1 d D . .
Cl3 Cl 0.61281(16) 0.3887(3) 0.36415(17) 0.0694(10) Uani 1 1 d . . .
O32 O 0.5997(5) 0.3713(7) 0.3091(4) 0.095(4) Uani 1 1 d . C .
O33 O 0.6061(10) 0.5038(16) 0.3632(10) 0.097(3) Uani 0.50 1 d P C 3
O34 O 0.6737(10) 0.3879(17) 0.4006(11) 0.097(3) Uani 0.50 1 d P C 3
O35 O 0.5688(10) 0.3686(17) 0.3791(10) 0.097(3) Uani 0.50 1 d P C 3
O33' O 0.5675(10) 0.4526(17) 0.3597(10) 0.097(3) Uani 0.50 1 d P C 4
O34' O 0.6544(11) 0.4467(17) 0.3962(11) 0.097(3) Uani 0.50 1 d P C 4
O35' O 0.6045(10) 0.3063(16) 0.3909(10) 0.097(3) Uani 0.50 1 d P C 4
Cl4 Cl 0.8525(4) 1.3369(6) 0.2547(4) 0.101(2) Uani 0.50 1 d PD D 5
O36 O 0.8406(11) 1.4331(12) 0.2394(11) 0.159(4) Uani 0.50 1 d PD D 5
O37 O 0.8808(10) 1.2942(19) 0.2277(11) 0.159(4) Uani 0.50 1 d PD D 5
O38 O 0.8839(10) 1.338(2) 0.3101(7) 0.159(4) Uani 0.50 1 d PD D 5
O39 O 0.7933(8) 1.3013(18) 0.2291(11) 0.159(4) Uani 0.50 1 d PD D 5
N11 N 0.782(2) 1.141(2) 0.3911(14) 0.159(6) Uani 0.50 1 d PD E 5
C56 C 0.7712(18) 1.177(2) 0.4236(15) 0.111(5) Uani 0.50 1 d PD E 5
C57 C 0.7590(13) 1.224(2) 0.4605(13) 0.093(4) Uani 0.50 1 d PD E 5
H57A H 0.7626 1.1805 0.4899 0.140 Uiso 0.50 1 calc PR E 5
H57B H 0.7200 1.2491 0.4420 0.140 Uiso 0.50 1 calc PR E 5
H57C H 0.7857 1.2776 0.4763 0.140 Uiso 0.50 1 calc PR E 5
Cl4' Cl 0.8239(4) 1.1349(6) 0.3449(4) 0.101(2) Uani 0.50 1 d PD F 6
O36' O 0.8058(11) 1.2285(12) 0.3342(11) 0.159(4) Uani 0.50 1 d PD F 6
O37' O 0.8692(9) 1.1126(19) 0.3383(12) 0.159(4) Uani 0.50 1 d PD F 6
O38' O 0.8301(11) 1.1188(19) 0.3989(8) 0.159(4) Uani 0.50 1 d PD F 6
O39' O 0.7738(9) 1.0735(18) 0.3079(11) 0.159(4) Uani 0.50 1 d PD F 6
Cl5 Cl 0.5996(4) 0.9642(6) 0.5450(4) 0.0923(19) Uani 0.50 1 d PD G 7
O40 O 0.6553(6) 0.9434(14) 0.5685(9) 0.111(3) Uani 0.50 1 d PD G 7
O41 O 0.5903(9) 1.0637(10) 0.5348(10) 0.111(3) Uani 0.50 1 d PD G 7
O42 O 0.5669(8) 0.9115(13) 0.4996(7) 0.111(3) Uani 0.50 1 d PD G 7
O43 O 0.5783(9) 0.9401(14) 0.5870(8) 0.111(3) Uani 0.50 1 d PD G 7
N12 N 0.5375(15) 0.814(3) 0.3761(15) 0.159(6) Uani 0.50 1 d PD H 7
C58 C 0.4885(15) 0.841(3) 0.3588(14) 0.111(5) Uani 0.50 1 d PD H 7
C59 C 0.4506(12) 0.845(2) 0.3811(14) 0.093(4) Uani 0.50 1 d PD H 7
H59A H 0.4295 0.7845 0.3737 0.140 Uiso 0.50 1 calc PR H 7
H59B H 0.4239 0.8977 0.3645 0.140 Uiso 0.50 1 calc PR H 7
H59C H 0.4717 0.8547 0.4209 0.140 Uiso 0.50 1 calc PR H 7
Cl5' Cl 0.5765(3) 0.8243(6) 0.3480(4) 0.0923(19) Uani 0.50 1 d PD I 8
O40' O 0.5797(9) 0.7398(12) 0.3722(9) 0.111(3) Uani 0.50 1 d PD I 8
O41' O 0.5199(7) 0.8621(14) 0.3223(9) 0.111(3) Uani 0.50 1 d PD I 8
O42' O 0.6184(8) 0.8850(13) 0.3836(8) 0.111(3) Uani 0.50 1 d PD I 8
O43' O 0.5935(9) 0.8071(15) 0.3015(8) 0.111(3) Uani 0.50 1 d PD I 8
O44 O 0.7412(8) 1.4335(11) 0.1327(10) 0.088(7) Uani 0.50 1 d P . .
O45 O 0.8031(4) 0.9808(6) 0.6775(4) 0.076(3) Uani 1 1 d . . .
N8 N 1.1156(6) 0.3993(10) 0.6491(6) 0.081(4) Uani 1 1 d D . .
C50 C 1.1501(8) 0.3679(14) 0.6899(8) 0.102(7) Uani 1 1 d D . .
C51 C 1.1911(10) 0.335(3) 0.7410(9) 0.27(2) Uani 1 1 d D . .
H51A H 1.1926 0.3782 0.7699 0.411 Uiso 1 1 calc R . .
H51B H 1.2285 0.3334 0.7413 0.411 Uiso 1 1 calc R . .
H51C H 1.1810 0.2707 0.7476 0.411 Uiso 1 1 calc R . .
N9 N 0.8804(9) 1.2861(13) 0.7663(8) 0.159(6) Uani 1 1 d D . .
C52 C 0.9064(9) 1.2218(12) 0.7619(9) 0.111(5) Uani 1 1 d D . .
C53 C 0.9393(7) 1.1467(11) 0.7595(7) 0.093(4) Uani 1 1 d D . .
H53A H 0.9595 1.1661 0.7385 0.140 Uiso 1 1 calc R . .
H53B H 0.9147 1.0919 0.7415 0.140 Uiso 1 1 calc R . .
H53C H 0.9670 1.1288 0.7968 0.140 Uiso 1 1 calc R . .
N10 N 0.6481(15) 1.026(3) 0.4379(15) 0.159(6) Uani 0.50 1 d PD . .
C54 C 0.6046(13) 1.068(2) 0.4230(16) 0.111(5) Uani 0.50 1 d PD . .
C55 C 0.5466(12) 1.090(2) 0.4038(14) 0.093(4) Uani 0.50 1 d PD . .
H55A H 0.5235 1.0358 0.3822 0.140 Uiso 0.50 1 calc PR . .
H55B H 0.5371 1.1469 0.3805 0.140 Uiso 0.50 1 calc PR . .
H55C H 0.5387 1.1015 0.4350 0.140 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Fe1 O10 88.4(3) . .
O3 Fe1 O13 80.8(3) . .
O10 Fe1 O13 94.5(3) . .
O3 Fe1 O17 172.2(3) . 3_766
O10 Fe1 O17 99.4(3) . 3_766
O13 Fe1 O17 99.0(3) . 3_766
O3 Fe1 O23 91.5(3) . .
O10 Fe1 O23 161.6(3) . .
O13 Fe1 O23 103.7(3) . .
O17 Fe1 O23 80.9(3) 3_766 .
O3 Fe1 O23 79.7(3) . 3_766
O10 Fe1 O23 87.2(3) . 3_766
O13 Fe1 O23 160.4(3) . 3_766
O17 Fe1 O23 100.1(3) 3_766 3_766
O23 Fe1 O23 74.6(3) . 3_766
O3 Fe2 O6 148.2(3) . .
O3 Fe2 O12 102.9(3) . .
O6 Fe2 O12 100.8(3) . .
O3 Fe2 O1 86.3(3) . .
O6 Fe2 O1 78.1(3) . .
O12 Fe2 O1 78.1(3) . .
O3 Fe2 N5 107.1(3) . .
O6 Fe2 N5 98.6(3) . .
O12 Fe2 N5 77.0(4) . .
O1 Fe2 N5 153.8(3) . .
O3 Fe2 O13 77.9(3) . .
O6 Fe2 O13 90.9(2) . .
O12 Fe2 O13 151.9(3) . .
O1 Fe2 O13 129.6(3) . .
N5 Fe2 O13 76.0(4) . .
O3 Fe3 O4 90.4(3) . .
O3 Fe3 O16 97.9(3) . .
O4 Fe3 O16 93.6(3) . .
O3 Fe3 O17 107.0(3) . .
O4 Fe3 O17 104.7(3) . .
O16 Fe3 O17 148.6(3) . .
O3 Fe3 N7 175.0(4) . .
O4 Fe3 N7 92.7(3) . .
O16 Fe3 N7 77.9(3) . .
O17 Fe3 N7 76.0(3) . .
O3 Fe3 O23 79.9(3) . 3_766
O4 Fe3 O23 170.2(3) . 3_766
O16 Fe3 O23 89.1(3) . 3_766
O17 Fe3 O23 77.1(2) . 3_766
N7 Fe3 O23 97.1(3) . 3_766
O19 Fe4 O1 89.5(3) . .
O19 Fe4 O12 168.3(3) . .
O1 Fe4 O12 79.4(3) . .
O19 Fe4 O4 91.2(3) . .
O1 Fe4 O4 101.3(3) . .
O12 Fe4 O4 94.6(3) . .
O19 Fe4 O5 89.4(3) . .
O1 Fe4 O5 108.6(3) . .
O12 Fe4 O5 90.6(3) . .
O4 Fe4 O5 150.0(3) . .
O19 Fe4 N1 103.1(3) . .
O1 Fe4 N1 166.9(3) . .
O12 Fe4 N1 88.3(3) . .
O4 Fe4 N1 75.2(3) . .
O5 Fe4 N1 75.5(3) . .
O1 Fe5 O16 96.2(3) . .
O1 Fe5 O18 80.5(3) . .
O16 Fe5 O18 176.4(3) . .
O1 Fe5 O11 99.5(3) . .
O16 Fe5 O11 89.2(2) . .
O18 Fe5 O11 90.0(3) . .
O1 Fe5 N4 166.3(3) . .
O16 Fe5 N4 96.8(3) . .
O18 Fe5 N4 86.4(3) . .
O11 Fe5 N4 76.4(3) . .
O1 Fe5 O10 106.8(3) . .
O16 Fe5 O10 91.2(2) . .
O18 Fe5 O10 91.1(2) . .
O11 Fe5 O10 153.5(3) . .
N4 Fe5 O10 77.3(3) . .
O2 Fe6 O19 94.8(3) . .
O2 Fe6 O11 96.6(3) . .
O19 Fe6 O11 93.9(3) . .
O2 Fe6 O20 81.7(3) . .
O19 Fe6 O20 169.4(3) . .
O11 Fe6 O20 96.4(3) . .
O2 Fe6 O21 168.4(3) . .
O19 Fe6 O21 93.8(3) . .
O11 Fe6 O21 90.7(3) . .
O20 Fe6 O21 88.5(3) . .
O2 Fe6 O22 88.1(3) . .
O19 Fe6 O22 84.1(3) . .
O11 Fe6 O22 175.0(3) . .
O20 Fe6 O22 85.8(3) . .
O21 Fe6 O22 84.9(3) . .
O5 Fe7 O15 95.3(3) . .
O5 Fe7 O8 160.6(3) . .
O15 Fe7 O8 101.4(3) . .
O5 Fe7 O2 93.8(3) . .
O15 Fe7 O2 78.8(3) . .
O8 Fe7 O2 79.9(3) . .
O5 Fe7 N6 96.6(3) . .
O15 Fe7 N6 75.7(3) . .
O8 Fe7 N6 97.1(3) . .
O2 Fe7 N6 153.2(3) . .
O5 Fe7 O14 89.3(3) . .
O15 Fe7 O14 148.1(3) . .
O8 Fe7 O14 81.8(3) . .
O2 Fe7 O14 132.5(3) . .
N6 Fe7 O14 72.4(3) . .
O18 Fe8 O15 175.1(3) . .
O18 Fe8 O6 93.6(3) . .
O15 Fe8 O6 89.7(3) . .
O18 Fe8 O7 87.2(3) . .
O15 Fe8 O7 92.0(3) . .
O6 Fe8 O7 145.8(2) . .
O18 Fe8 O2 100.9(3) . .
O15 Fe8 O2 74.3(3) . .
O6 Fe8 O2 140.2(3) . .
O7 Fe8 O2 72.4(2) . .
O18 Fe8 N2 93.3(3) . .
O15 Fe8 N2 91.1(3) . .
O6 Fe8 N2 73.9(3) . .
O7 Fe8 N2 72.0(3) . .
O2 Fe8 N2 140.8(3) . .
O18 Fe8 O1 75.3(3) . .
O15 Fe8 O1 102.5(3) . .
O6 Fe8 O1 71.8(2) . .
O7 Fe8 O1 140.4(3) . .
O2 Fe8 O1 76.4(2) . .
N2 Fe8 O1 142.8(3) . .
O7 Fe9 O20 131.0(3) . .
O7 Fe9 O8 102.9(3) . .
O20 Fe9 O8 109.8(3) . .
O7 Fe9 N3 114.9(3) . .
O20 Fe9 N3 107.5(3) . .
O8 Fe9 N3 76.9(3) . .
O7 Fe9 O2 76.7(2) . .
O20 Fe9 O2 77.4(3) . .
O8 Fe9 O2 75.4(3) . .
N3 Fe9 O2 151.7(3) . .
O7 Fe9 O9 84.8(3) . .
O20 Fe9 O9 86.2(3) . .
O8 Fe9 O9 147.9(3) . .
N3 Fe9 O9 71.7(3) . .
O2 Fe9 O9 136.4(3) . .
Fe5 O1 Fe4 128.7(3) . .
Fe5 O1 Fe2 110.5(3) . .
Fe4 O1 Fe2 96.9(3) . .
Fe5 O1 Fe8 96.1(3) . .
Fe4 O1 Fe8 121.9(3) . .
Fe2 O1 Fe8 99.2(3) . .
Fe6 O2 Fe7 120.6(3) . .
Fe6 O2 Fe9 97.0(3) . .
Fe7 O2 Fe9 98.8(3) . .
Fe6 O2 Fe8 132.8(3) . .
Fe7 O2 Fe8 99.8(3) . .
Fe9 O2 Fe8 100.0(2) . .
Fe3 O3 Fe2 141.7(3) . .
Fe3 O3 Fe1 108.5(3) . .
Fe2 O3 Fe1 103.0(3) . .
C6 O4 Fe3 119.5(6) . .
C6 O4 Fe4 120.3(6) . .
Fe3 O4 Fe4 119.9(3) . .
C7 O5 Fe7 121.5(5) . .
C7 O5 Fe4 115.5(5) . .
Fe7 O5 Fe4 121.7(4) . .
C13 O6 Fe2 124.5(5) . .
C13 O6 Fe8 123.6(5) . .
Fe2 O6 Fe8 110.8(3) . .
C14 O7 Fe9 125.0(5) . .
C14 O7 Fe8 122.5(6) . .
Fe9 O7 Fe8 110.9(3) . .
C20 O8 Fe7 132.1(7) . .
C20 O8 Fe9 122.0(6) . .
Fe7 O8 Fe9 105.3(3) . .
C21 O9 Fe9 121.5(7) . .
C21 O9 H9 101.5 . .
Fe9 O9 H9 136.2 . .
C27 O10 Fe1 117.7(6) . .
C27 O10 Fe5 116.4(6) . .
Fe1 O10 Fe5 124.3(4) . .
C28 O11 Fe6 121.5(6) . .
C28 O11 Fe5 118.8(6) . .
Fe6 O11 Fe5 119.1(4) . .
C34 O12 Fe2 121.9(6) . .
C34 O12 Fe4 138.1(7) . .
Fe2 O12 Fe4 97.7(4) . .
C35 O13 Fe1 129.0(5) . .
C35 O13 Fe2 115.8(6) . .
Fe1 O13 Fe2 93.0(3) . .
C41 O14 Fe7 119.7(6) . .
C41 O14 H14 100.8 . .
Fe7 O14 H14 131.3 . .
C42 O15 Fe7 122.0(6) . .
C42 O15 Fe8 130.7(6) . .
Fe7 O15 Fe8 106.9(3) . .
C48 O16 Fe3 118.8(6) . .
C48 O16 Fe5 124.3(6) . .
Fe3 O16 Fe5 115.7(3) . .
C49 O17 Fe1 119.3(6) . 3_766
C49 O17 Fe3 115.8(5) . .
Fe1 O17 Fe3 102.2(3) 3_766 .
Fe8 O18 Fe5 105.5(3) . .
Fe8 O18 H18 121.3 . .
Fe5 O18 H18 116.7 . .
Fe6 O19 Fe4 123.7(3) . .
Fe6 O19 H19 119.8 . .
Fe4 O19 H19 115.4 . .
Fe9 O20 Fe6 103.9(3) . .
Fe9 O20 H20 120.9 . .
Fe6 O20 H20 131.8 . .
Fe6 O21 H21C 116.5 . .
Fe6 O21 H21D 106.6 . .
H21C O21 H21D 118.9 . .
Fe6 O22 H22A 138.4 . .
Fe6 O22 H22B 113.0 . .
H22A O22 H22B 94.9 . .
Fe1 O23 Fe1 105.4(3) . 3_766
Fe1 O23 Fe3 98.3(3) . 3_766
Fe1 O23 Fe3 91.5(3) 3_766 3_766
Fe1 O23 H23 129.6 . .
Fe1 O23 H23 116.6 3_766 .
Fe3 O23 H23 106.8 3_766 .
C1 N1 C5 121.2(10) . .
C1 N1 Fe4 120.1(7) . .
C5 N1 Fe4 118.3(6) . .
C12 N2 C8 120.1(8) . .
C12 N2 Fe8 120.7(7) . .
C8 N2 Fe8 119.2(6) . .
C19 N3 C15 120.2(9) . .
C19 N3 Fe9 123.6(8) . .
C15 N3 Fe9 116.2(7) . .
C26 N4 C22 120.6(11) . .
C26 N4 Fe5 120.4(8) . .
C22 N4 Fe5 118.7(8) . .
C29 N5 C33 122.3(12) . .
C29 N5 Fe2 116.8(8) . .
C33 N5 Fe2 120.6(9) . .
C36 N6 C40 120.7(10) . .
C36 N6 Fe7 122.4(8) . .
C40 N6 Fe7 116.8(7) . .
C43 N7 C47 123.0(9) . .
C43 N7 Fe3 117.3(6) . .
C47 N7 Fe3 119.5(8) . .
N1 C1 C2 120.0(10) . .
N1 C1 C6 114.0(9) . .
C2 C1 C6 126.0(9) . .
C1 C2 C3 122.5(11) . .
C1 C2 H2A 118.8 . .
C3 C2 H2A 118.8 . .
C2 C3 C4 116.6(12) . .
C2 C3 H3A 121.7 . .
C4 C3 H3A 121.7 . .
C5 C4 C3 118.8(11) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
N1 C5 C4 120.9(9) . .
N1 C5 C7 113.3(10) . .
C4 C5 C7 125.7(10) . .
O4 C6 C1 109.9(8) . .
O4 C6 H6A 109.7 . .
C1 C6 H6A 109.7 . .
O4 C6 H6B 109.7 . .
C1 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
O5 C7 C5 111.5(9) . .
O5 C7 H7A 109.3 . .
C5 C7 H7A 109.3 . .
O5 C7 H7B 109.3 . .
C5 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
N2 C8 C9 122.0(9) . .
N2 C8 C13 114.3(8) . .
C9 C8 C13 123.7(9) . .
C8 C9 C10 118.4(10) . .
C8 C9 H9A 120.8 . .
C10 C9 H9A 120.8 . .
C11 C10 C9 118.6(10) . .
C11 C10 H10A 120.7 . .
C9 C10 H10A 120.7 . .
C10 C11 C12 121.2(10) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
N2 C12 C11 119.5(10) . .
N2 C12 C14 114.4(8) . .
C11 C12 C14 126.1(10) . .
O6 C13 C8 109.1(8) . .
O6 C13 H13A 109.9 . .
C8 C13 H13A 109.9 . .
O6 C13 H13B 109.9 . .
C8 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
O7 C14 C12 110.2(8) . .
O7 C14 H14A 109.6 . .
C12 C14 H14A 109.6 . .
O7 C14 H14B 109.6 . .
C12 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
N3 C15 C16 121.3(11) . .
N3 C15 C20 116.0(9) . .
C16 C15 C20 122.7(11) . .
C17 C16 C15 117.4(12) . .
C17 C16 H16A 121.3 . .
C15 C16 H16A 121.3 . .
C16 C17 C18 121.5(11) . .
C16 C17 H17A 119.3 . .
C18 C17 H17A 119.3 . .
C19 C18 C17 117.1(13) . .
C19 C18 H18A 121.5 . .
C17 C18 H18A 121.5 . .
N3 C19 C18 122.5(13) . .
N3 C19 C21 116.2(9) . .
C18 C19 C21 121.2(12) . .
O8 C20 C15 108.2(9) . .
O8 C20 H20A 110.1 . .
C15 C20 H20A 110.1 . .
O8 C20 H20B 110.1 . .
C15 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
O9 C21 C19 106.8(10) . .
O9 C21 H21A 110.4 . .
C19 C21 H21A 110.4 . .
O9 C21 H21B 110.4 . .
C19 C21 H21B 110.4 . .
H21A C21 H21B 108.6 . .
N4 C22 C23 120.7(11) . .
N4 C22 C27 114.7(11) . .
C23 C22 C27 124.5(11) . .
C24 C23 C22 119.1(12) . .
C24 C23 H23A 120.4 . .
C22 C23 H23A 120.4 . .
C23 C24 C25 120.0(13) . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 117.4(12) . .
C26 C25 H25A 121.3 . .
C24 C25 H25A 121.3 . .
N4 C26 C25 122.2(11) . .
N4 C26 C28 114.0(11) . .
C25 C26 C28 123.7(11) . .
O10 C27 C22 111.3(9) . .
O10 C27 H27A 109.4 . .
C22 C27 H27A 109.4 . .
O10 C27 H27B 109.4 . .
C22 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
O11 C28 C26 110.4(9) . .
O11 C28 H28A 109.6 . .
C26 C28 H28A 109.6 . .
O11 C28 H28B 109.6 . .
C26 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
N5 C29 C30 118.2(13) . .
N5 C29 C34 116.6(12) . .
C30 C29 C34 125.1(15) . .
C29 C30 C31 119.3(17) . .
C29 C30 H30A 120.3 . .
C31 C30 H30A 120.3 . .
C32 C31 C30 120.7(16) . .
C32 C31 H31A 119.6 . .
C30 C31 H31A 119.6 . .
C31 C32 C33 117.3(14) . .
C31 C32 H32A 121.3 . .
C33 C32 H32A 121.3 . .
N5 C33 C32 122.0(13) . .
N5 C33 C35 114.3(11) . .
C32 C33 C35 123.7(11) . .
O12 C34 C29 107.1(11) . .
O12 C34 H34A 110.3 . .
C29 C34 H34A 110.3 . .
O12 C34 H34B 110.3 . .
C29 C34 H34B 110.3 . .
H34A C34 H34B 108.5 . .
O13 C35 C33 111.9(9) . .
O13 C35 H35A 109.2 . .
C33 C35 H35A 109.2 . .
O13 C35 H35B 109.2 . .
C33 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
N6 C36 C37 122.0(11) . .
N6 C36 C41 115.8(10) . .
C37 C36 C41 122.2(11) . .
C36 C37 C38 119.6(12) . .
C36 C37 H37A 120.2 . .
C38 C37 H37A 120.2 . .
C37 C38 C39 118.3(14) . .
C37 C38 H38A 120.9 . .
C39 C38 H38A 120.9 . .
C40 C39 C38 118.3(12) . .
C40 C39 H39A 120.9 . .
C38 C39 H39A 120.9 . .
N6 C40 C39 121.1(10) . .
N6 C40 C42 114.6(11) . .
C39 C40 C42 124.3(11) . .
O14 C41 C36 108.5(9) . .
O14 C41 H41A 110.0 . .
C36 C41 H41A 110.0 . .
O14 C41 H41B 110.0 . .
C36 C41 H41B 110.0 . .
H41A C41 H41B 108.4 . .
O15 C42 C40 109.6(9) . .
O15 C42 H42A 109.8 . .
C40 C42 H42A 109.8 . .
O15 C42 H42B 109.8 . .
C40 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
N7 C43 C44 119.6(10) . .
N7 C43 C48 115.5(9) . .
C44 C43 C48 124.9(10) . .
C43 C44 C45 116.7(12) . .
C43 C44 H44A 121.6 . .
C45 C44 H44A 121.6 . .
C46 C45 C44 122.8(11) . .
C46 C45 H45A 118.6 . .
C44 C45 H45A 118.6 . .
C45 C46 C47 117.4(11) . .
C45 C46 H46A 121.3 . .
C47 C46 H46A 121.3 . .
N7 C47 C46 120.4(11) . .
N7 C47 C49 113.4(9) . .
C46 C47 C49 126.2(10) . .
O16 C48 C43 109.4(8) . .
O16 C48 H48A 109.8 . .
C43 C48 H48A 109.8 . .
O16 C48 H48B 109.8 . .
C43 C48 H48B 109.8 . .
H48A C48 H48B 108.2 . .
O17 C49 C47 109.8(8) . .
O17 C49 H49A 109.7 . .
C47 C49 H49A 109.7 . .
O17 C49 H49B 109.7 . .
C47 C49 H49B 109.7 . .
H49A C49 H49B 108.2 . .
O26 Cl1 O24 115.2(11) . .
O26 Cl1 O25 108.7(14) . .
O24 Cl1 O25 109.7(14) . .
O26 Cl1 O27 110.5(11) . .
O24 Cl1 O27 104.1(11) . .
O25 Cl1 O27 108.4(13) . .
O26' Cl1' O24' 116.6(11) . .
O26' Cl1' O25' 114.3(14) . .
O24' Cl1' O25' 111.8(13) . .
O26' Cl1' O27' 106.0(10) . .
O24' Cl1' O27' 102.5(12) . .
O25' Cl1' O27' 103.8(13) . .
O30 Cl2 O28 109.1(7) . .
O30 Cl2 O29 109.0(7) . .
O28 Cl2 O29 105.6(8) . .
O30 Cl2 O31 113.0(6) . .
O28 Cl2 O31 109.3(6) . .
O29 Cl2 O31 110.4(7) . .
O34' Cl3 O32 122.9(12) . .
O34' Cl3 O35 118.0(14) . .
O32 Cl3 O35 115.9(11) . .
O34' Cl3 O35' 115.3(15) . .
O32 Cl3 O35' 112.7(10) . .
O35 Cl3 O35' 50.3(11) . .
O34' Cl3 O33' 94.5(14) . .
O32 Cl3 O33' 103.0(11) . .
O35 Cl3 O33' 53.1(12) . .
O35' Cl3 O33' 103.2(13) . .
O34' Cl3 O34 39.5(12) . .
O32 Cl3 O34 113.1(11) . .
O35 Cl3 O34 126.3(14) . .
O35' Cl3 O34 91.2(13) . .
O33' Cl3 O34 132.2(13) . .
O34' Cl3 O33 56.8(13) . .
O32 Cl3 O33 100.6(10) . .
O35 Cl3 O33 96.0(13) . .
O35' Cl3 O33 140.1(13) . .
O33' Cl3 O33 46.0(10) . .
O34 Cl3 O33 95.6(12) . .
O38 Cl4 O37 113.0(15) . .
O38 Cl4 O36 105.5(14) . .
O37 Cl4 O36 110.8(16) . .
O38 Cl4 O39 120.6(16) . .
O37 Cl4 O39 107.8(13) . .
O36 Cl4 O39 98.0(14) . .
N11 C56 C57 176(4) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O37' Cl4' O36' 116.2(16) . .
O37' Cl4' O38' 114.5(16) . .
O36' Cl4' O38' 103.7(14) . .
O37' Cl4' O39' 110.0(13) . .
O36' Cl4' O39' 106.6(15) . .
O38' Cl4' O39' 105.0(14) . .
O40 Cl5 O42 115.0(14) . .
O40 Cl5 O41 111.3(13) . .
O42 Cl5 O41 111.7(13) . .
O40 Cl5 O43 106.6(13) . .
O42 Cl5 O43 105.6(12) . .
O41 Cl5 O43 105.9(12) . .
N12 C58 C59 133(3) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O40' Cl5' O42' 110.1(13) . .
O40' Cl5' O41' 112.8(13) . .
O42' Cl5' O41' 116.0(13) . .
O40' Cl5' O43' 107.0(12) . .
O42' Cl5' O43' 103.8(13) . .
O41' Cl5' O43' 106.3(13) . .
N8 C50 C51 176(2) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N9 C52 C53 177(3) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N10 C54 C55 163(4) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O3 1.921(7) .
Fe1 O10 1.994(7) .
Fe1 O13 2.000(7) .
Fe1 O17 2.022(6) 3_766
Fe1 O23 2.045(6) .
Fe1 O23 2.117(6) 3_766
Fe2 O3 1.906(6) .
Fe2 O6 1.947(6) .
Fe2 O12 1.994(7) .
Fe2 O1 2.073(6) .
Fe2 N5 2.074(10) .
Fe2 O13 2.130(6) .
Fe3 O3 1.857(6) .
Fe3 O4 1.987(7) .
Fe3 O16 1.998(7) .
Fe3 O17 2.068(6) .
Fe3 N7 2.072(8) .
Fe3 O23 2.162(6) 3_766
Fe4 O19 1.970(7) .
Fe4 O1 1.981(7) .
Fe4 O12 2.034(7) .
Fe4 O4 2.069(6) .
Fe4 O5 2.086(6) .
Fe4 N1 2.100(9) .
Fe5 O1 1.965(7) .
Fe5 O16 2.004(6) .
Fe5 O18 2.013(6) .
Fe5 O11 2.054(7) .
Fe5 N4 2.066(10) .
Fe5 O10 2.093(6) .
Fe6 O2 1.932(7) .
Fe6 O19 1.960(7) .
Fe6 O11 1.967(7) .
Fe6 O20 1.986(7) .
Fe6 O21 2.104(8) .
Fe6 O22 2.147(7) .
Fe7 O5 1.969(6) .
Fe7 O15 1.975(6) .
Fe7 O8 1.981(6) .
Fe7 O2 1.981(7) .
Fe7 N6 2.131(9) .
Fe7 O14 2.162(7) .
Fe8 O18 1.937(7) .
Fe8 O15 1.979(7) .
Fe8 O6 2.060(7) .
Fe8 O7 2.126(6) .
Fe8 O2 2.170(6) .
Fe8 N2 2.175(8) .
Fe8 O1 2.254(6) .
Fe9 O7 1.908(6) .
Fe9 O20 1.918(7) .
Fe9 O8 1.985(8) .
Fe9 N3 2.111(8) .
Fe9 O2 2.169(6) .
Fe9 O9 2.177(8) .
O4 C6 1.403(11) .
O5 C7 1.404(12) .
O6 C13 1.415(11) .
O7 C14 1.402(10) .
O8 C20 1.416(11) .
O9 C21 1.440(12) .
O9 H9 1.0736 .
O10 C27 1.415(13) .
O11 C28 1.439(13) .
O12 C34 1.402(14) .
O13 C35 1.446(13) .
O14 C41 1.453(13) .
O14 H14 0.8927 .
O15 C42 1.409(13) .
O16 C48 1.437(11) .
O17 C49 1.444(11) .
O17 Fe1 2.022(6) 3_766
O18 H18 1.0853 .
O19 H19 0.9194 .
O20 H20 1.0809 .
O21 H21C 0.9277 .
O21 H21D 0.9014 .
O22 H22A 0.8754 .
O22 H22B 1.0202 .
O23 Fe1 2.117(6) 3_766
O23 Fe3 2.162(6) 3_766
O23 H23 1.0786 .
N1 C1 1.325(12) .
N1 C5 1.348(13) .
N2 C12 1.344(13) .
N2 C8 1.347(12) .
N3 C19 1.315(14) .
N3 C15 1.343(14) .
N4 C26 1.339(14) .
N4 C22 1.344(13) .
N5 C29 1.319(17) .
N5 C33 1.333(13) .
N6 C36 1.323(13) .
N6 C40 1.338(13) .
N7 C43 1.331(13) .
N7 C47 1.335(12) .
C1 C2 1.356(16) .
C1 C6 1.521(15) .
C2 C3 1.371(17) .
C2 H2A 0.9500 .
C3 C4 1.425(15) .
C3 H3A 0.9500 .
C4 C5 1.374(15) .
C4 H4A 0.9500 .
C5 C7 1.491(13) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.365(13) .
C8 C13 1.527(13) .
C9 C10 1.392(15) .
C9 H9A 0.9500 .
C10 C11 1.363(15) .
C10 H10A 0.9500 .
C11 C12 1.377(14) .
C11 H11A 0.9500 .
C12 C14 1.485(14) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.394(13) .
C15 C20 1.511(15) .
C16 C17 1.360(17) .
C16 H16A 0.9500 .
C17 C18 1.391(19) .
C17 H17A 0.9500 .
C18 C19 1.373(15) .
C18 H18A 0.9500 .
C19 C21 1.507(17) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.389(17) .
C22 C27 1.515(16) .
C23 C24 1.355(17) .
C23 H23A 0.9500 .
C24 C25 1.430(17) .
C24 H24A 0.9500 .
C25 C26 1.360(17) .
C25 H25A 0.9500 .
C26 C28 1.499(15) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.368(19) .
C29 C34 1.519(17) .
C30 C31 1.41(2) .
C30 H30A 0.9500 .
C31 C32 1.33(2) .
C31 H31A 0.9500 .
C32 C33 1.361(17) .
C32 H32A 0.9500 .
C33 C35 1.495(17) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.352(17) .
C36 C41 1.484(16) .
C37 C38 1.386(19) .
C37 H37A 0.9500 .
C38 C39 1.414(18) .
C38 H38A 0.9500 .
C39 C40 1.374(16) .
C39 H39A 0.9500 .
C40 C42 1.489(15) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.389(14) .
C43 C48 1.503(13) .
C44 C45 1.400(16) .
C44 H44A 0.9500 .
C45 C46 1.350(17) .
C45 H45A 0.9500 .
C46 C47 1.380(14) .
C46 H46A 0.9500 .
C47 C49 1.513(15) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
Cl1 O26 1.361(12) .
Cl1 O24 1.390(13) .
Cl1 O25 1.434(12) .
Cl1 O27 1.456(13) .
Cl1' O26' 1.368(12) .
Cl1' O24' 1.381(12) .
Cl1' O25' 1.418(12) .
Cl1' O27' 1.558(14) .
Cl2 O30 1.388(8) .
Cl2 O28 1.417(8) .
Cl2 O29 1.440(9) .
Cl2 O31 1.448(9) .
Cl3 O34' 1.33(2) .
Cl3 O32 1.403(10) .
Cl3 O35 1.42(2) .
Cl3 O35' 1.43(2) .
Cl3 O33' 1.45(2) .
Cl3 O34 1.45(2) .
Cl3 O33 1.62(2) .
Cl4 O38 1.357(15) .
Cl4 O37 1.396(13) .
Cl4 O36 1.401(15) .
Cl4 O39 1.476(14) .
N11 C56 1.162(19) .
C56 C57 1.36(2) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
Cl4' O37' 1.321(13) .
Cl4' O36' 1.380(14) .
Cl4' O38' 1.427(15) .
Cl4' O39' 1.513(15) .
Cl5 O40 1.338(13) .
Cl5 O42 1.362(14) .
Cl5 O41 1.420(13) .
Cl5 O43 1.527(14) .
N12 C58 1.22(2) .
C58 C59 1.38(2) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
Cl5' O40' 1.340(13) .
Cl5' O42' 1.382(14) .
Cl5' O41' 1.430(13) .
Cl5' O43' 1.542(14) .
N8 C50 1.158(16) .
C50 C51 1.401(18) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
N9 C52 1.170(16) .
C52 C53 1.382(17) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
N10 C54 1.183(19) .
C54 C55 1.40(2) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
