#------------------------------------------------------------------------------
#$Date: 2018-08-14 18:30:09 +0300 (Tue, 14 Aug 2018) $
#$Revision: 209688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/32/7113288.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_7113288
loop_
_publ_author_name
'Bagai, Rashmi'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 A discrete Fe₁₈ 'molecular chain'
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   32
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3359
_journal_page_last               3361
_journal_paper_doi               10.1039/b708783g
_journal_year                    2007
_chemical_formula_sum            'C63 H97 Cl2 Fe6 N8 O31.5'
_chemical_formula_weight         1876.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.332(1)
_cell_angle_beta                 92.028(1)
_cell_angle_gamma                99.130(1)
_cell_formula_units_Z            1
_cell_length_a                   11.7319(8)
_cell_length_b                   13.5034(9)
_cell_length_c                   13.8033(10)
_cell_measurement_reflns_used    83
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1970.8(2)
_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 v6.12 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13001
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.8296
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             973
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+3.9246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                5906
_reflns_number_total             8642
_reflns_threshold_expression     I>2σ(I)
_cod_duplicate_entry             7102086
_cod_data_source_file            b708783g.txt
_cod_data_source_block           rb55
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C63 H97 Cl2 Fe6 N8 O31.50'
_cod_database_code               7113288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.61906(5) 0.98330(5) 1.00702(5) 0.03410(17) Uani 1 1 d . . .
Fe2 Fe 0.45762(5) 0.87508(6) 0.76008(5) 0.03943(19) Uani 1 1 d . . .
Fe3 Fe 0.67821(7) 0.76703(7) 0.83998(6) 0.0566(2) Uani 1 1 d . . .
O1 O 0.7001(3) 1.1395(3) 1.0421(2) 0.0399(7) Uani 1 1 d . . .
O2 O 0.6854(3) 1.2185(3) 1.2170(2) 0.0465(8) Uani 1 1 d . . .
O3 O 0.3474(3) 0.9642(3) 0.7270(2) 0.0462(8) Uani 1 1 d . . .
O4 O 0.2584(3) 1.0162(3) 0.8765(2) 0.0419(7) Uani 1 1 d . . .
O5 O 0.7865(6) 0.7349(6) 0.7248(6) 0.0468(17) Uani 0.50 1 d P A 1
O6 O 0.7541(7) 0.5530(6) 0.6545(7) 0.064(2) Uani 0.50 1 d P A 1
O7 O 0.4980(2) 0.9751(2) 0.8990(2) 0.0342(6) Uani 1 1 d . . .
O8 O 0.7216(3) 0.9285(3) 0.8873(2) 0.0475(8) Uani 1 1 d . A .
O9 O 0.5444(3) 0.7512(3) 0.7383(3) 0.0491(8) Uani 1 1 d . A .
O10 O 0.5874(3) 0.8240(3) 0.9636(3) 0.0451(8) Uani 1 1 d . A .
O11 O 0.7629(8) 0.6844(8) 0.7375(8) 0.064(3) Uiso 0.50 1 d P A -2
O13 O 0.1930(17) 0.6674(16) 0.4441(16) 0.079(5) Uiso 0.25 1 d P B 3
O14 O -0.1421(17) 0.7178(15) 0.5643(15) 0.077(5) Uiso 0.25 1 d P C 3
O15 O -0.0287(15) 0.7951(14) 0.6033(14) 0.059(5) Uiso 0.25 1 d P C 3
Cl Cl 0.7164(3) 0.2580(3) 0.7090(3) 0.0498(12) Uani 0.635(16) 1 d P D 5
O16 O 0.7327(13) 0.1744(14) 0.6083(10) 0.084(4) Uani 0.635(16) 1 d P D 5
O17 O 0.6171(15) 0.2163(14) 0.7508(16) 0.139(9) Uani 0.635(16) 1 d P D 5
O18 O 0.6870(9) 0.3449(8) 0.6877(8) 0.093(4) Uani 0.635(16) 1 d P D 5
O19 O 0.8161(10) 0.2885(11) 0.7842(9) 0.112(5) Uani 0.635(16) 1 d P D 5
Cl' Cl 0.681(3) 0.2320(12) 0.7325(13) 0.154(8) Uani 0.365(16) 1 d P D 6
O16' O 0.717(4) 0.171(4) 0.627(4) 0.127(8) Uiso 0.365(16) 1 d P D 6
O17' O 0.552(4) 0.180(4) 0.716(4) 0.127(8) Uiso 0.183(8) 1 d P D 6
O18' O 0.725(5) 0.346(5) 0.735(5) 0.127(8) Uiso 0.183(8) 1 d P D 6
O19' O 0.759(5) 0.207(5) 0.767(4) 0.127(8) Uiso 0.183(8) 1 d P D 6
O17" O 0.822(5) 0.335(4) 0.765(4) 0.113(8) Uiso 0.183(8) 1 d P D 6
O18" O 0.708(5) 0.184(3) 0.794(3) 0.113(8) Uiso 0.183(8) 1 d P D 6
O19" O 0.636(4) 0.314(4) 0.749(3) 0.113(8) Uiso 0.183(8) 1 d P D 6
N1 N 0.5921(3) 0.9633(4) 0.7044(3) 0.0520(11) Uani 1 1 d . . .
H1A H 0.5944 1.0377 0.7438 0.062 Uiso 1 1 calc R . .
N2 N 0.4206(4) 0.7782(4) 0.5877(3) 0.0528(11) Uani 1 1 d . . .
H2A H 0.3482 0.7854 0.5646 0.063 Uiso 1 1 calc R . .
N3 N 0.6143(5) 0.6182(4) 0.8641(5) 0.0838(18) Uani 1 1 d . A .
H3B H 0.5899 0.5608 0.7981 0.101 Uiso 1 1 calc R . .
N4 N 0.8218(4) 0.7711(5) 0.9506(4) 0.0686(14) Uani 1 1 d . A .
H4B H 0.8186 0.8362 1.0082 0.082 Uiso 0.50 1 calc PR E -1
H4C H 0.8489 0.8415 1.0023 0.082 Uiso 0.50 1 calc PR E -2
C1 C 0.7214(4) 1.2199(4) 1.1320(4) 0.0413(10) Uani 1 1 d . . .
C2 C 0.7933(4) 1.3233(4) 1.1372(4) 0.0474(12) Uani 1 1 d . . .
C3 C 0.8469(5) 1.4042(5) 1.2332(5) 0.0636(15) Uani 1 1 d . . .
H3A H 0.8366 1.3938 1.2967 0.076 Uiso 1 1 calc R . .
C4 C 0.9144(6) 1.4988(6) 1.2379(6) 0.083(2) Uani 1 1 d . . .
H4A H 0.9512 1.5530 1.3043 0.099 Uiso 1 1 calc R . .
C5 C 0.9292(7) 1.5156(6) 1.1465(6) 0.085(2) Uani 1 1 d . . .
H5A H 0.9769 1.5812 1.1502 0.102 Uiso 1 1 calc R . .
C6 C 0.8752(6) 1.4379(5) 1.0493(5) 0.0678(16) Uani 1 1 d . . .
H6A H 0.8833 1.4506 0.9868 0.081 Uiso 1 1 calc R . .
C7 C 0.8089(4) 1.3407(4) 1.0448(4) 0.0508(12) Uani 1 1 d . . .
H7A H 0.7738 1.2857 0.9782 0.061 Uiso 1 1 calc R . .
C11 C 0.2701(4) 1.0067(4) 0.7824(4) 0.0400(10) Uani 1 1 d . . .
C12 C 0.1854(4) 1.0493(4) 0.7320(4) 0.0453(11) Uani 1 1 d . . .
C13 C 0.0875(4) 1.0818(5) 0.7793(5) 0.0541(13) Uani 1 1 d . . .
H13A H 0.0712 1.0742 0.8432 0.065 Uiso 1 1 calc R . .
C14 C 0.0131(5) 1.1254(5) 0.7332(5) 0.0612(15) Uani 1 1 d . . .
H14A H -0.0532 1.1489 0.7662 0.073 Uiso 1 1 calc R . .
C15 C 0.0357(6) 1.1346(6) 0.6404(6) 0.0731(18) Uani 1 1 d . . .
H15A H -0.0145 1.1655 0.6096 0.088 Uiso 1 1 calc R . .
C16 C 0.1288(7) 1.1000(6) 0.5920(6) 0.081(2) Uani 1 1 d . . .
H16A H 0.1419 1.1052 0.5265 0.097 Uiso 1 1 calc R . .
C17 C 0.2062(5) 1.0567(5) 0.6364(5) 0.0621(15) Uani 1 1 d . . .
H17A H 0.2717 1.0328 0.6019 0.075 Uiso 1 1 calc R . .
C21 C 0.8084(8) 0.6408(9) 0.6606(8) 0.047(2) Uani 0.50 1 d P A 1
C22 C 0.9083(5) 0.6477(5) 0.5991(5) 0.043(2) Uani 0.50 1 d PG A 1
C23 C 0.9692(6) 0.7485(4) 0.6081(5) 0.059(3) Uani 0.50 1 d PG A 1
H23A H 0.9434 0.8149 0.6505 0.071 Uiso 0.50 1 d PR A 1
C24 C 1.0677(5) 0.7533(5) 0.5558(6) 0.0380(19) Uani 0.50 1 d PG A 1
H24A H 1.1098 0.8229 0.5620 0.046 Uiso 0.50 1 d PR A 1
C25 C 1.1051(5) 0.6571(7) 0.4944(5) 0.078(4) Uani 0.50 1 d PG A 1
H25A H 1.1731 0.6604 0.4582 0.094 Uiso 0.50 1 d PR A 1
C26 C 1.0442(6) 0.5563(5) 0.4854(6) 0.078(4) Uani 0.50 1 d PG . 1
H26A H 1.0700 0.4899 0.4430 0.094 Uiso 0.50 1 d PR A 1
C27 C 0.9457(6) 0.5515(4) 0.5378(6) 0.060(3) Uani 0.50 1 d PG . 1
H27A H 0.9036 0.4819 0.5315 0.072 Uiso 0.50 1 d PR A 1
C28 C 0.7679(4) 0.9881(6) 0.8282(4) 0.0618(16) Uani 1 1 d . . .
H28A H 0.8523 0.9883 0.8280 0.074 Uiso 1 1 calc R A .
H28B H 0.7580 1.0652 0.8651 0.074 Uiso 1 1 calc R . .
C29 C 0.7134(4) 0.9439(6) 0.7134(4) 0.0598(15) Uani 1 1 d . A .
H29A H 0.7622 0.9796 0.6748 0.072 Uiso 1 1 calc R . .
H29B H 0.7128 0.8641 0.6789 0.072 Uiso 1 1 calc R . .
C30 C 0.5508(5) 0.9395(6) 0.5926(4) 0.0634(16) Uani 1 1 d . . .
H30A H 0.6148 0.9660 0.5587 0.076 Uiso 1 1 calc R . .
H30B H 0.4862 0.9782 0.5914 0.076 Uiso 1 1 calc R . .
C31 C 0.5106(5) 0.8185(6) 0.5327(4) 0.0641(16) Uani 1 1 d . . .
H31A H 0.4782 0.8024 0.4597 0.077 Uiso 1 1 calc R . .
H31B H 0.5770 0.7804 0.5279 0.077 Uiso 1 1 calc R . .
C32 C 0.4168(5) 0.6634(5) 0.5744(5) 0.0678(17) Uani 1 1 d . A .
H32A H 0.4163 0.6155 0.4984 0.081 Uiso 1 1 calc R . .
H32B H 0.3452 0.6371 0.5998 0.081 Uiso 1 1 calc R . .
C33 C 0.5221(6) 0.6585(5) 0.6372(5) 0.0691(17) Uani 1 1 d . . .
H33A H 0.5088 0.5896 0.6482 0.083 Uiso 1 1 calc R A .
H33B H 0.5905 0.6588 0.5972 0.083 Uiso 1 1 calc R . .
C34 C 0.5313(5) 0.7560(5) 1.0091(5) 0.0585(14) Uani 1 1 d . . .
H34A H 0.4559 0.7766 1.0309 0.070 Uiso 1 1 calc R A .
H34B H 0.5798 0.7629 1.0724 0.070 Uiso 1 1 calc R . .
C35 C 0.5122(6) 0.6380(5) 0.9241(6) 0.082(2) Uani 1 1 d . A .
H35A H 0.4978 0.5859 0.9585 0.098 Uiso 1 1 calc R . .
H35B H 0.4429 0.6247 0.8745 0.098 Uiso 1 1 calc R . .
C36 C 0.7103(8) 0.5904(6) 0.9160(7) 0.104(3) Uani 1 1 d . . .
H36A H 0.7567 0.5481 0.8612 0.125 Uiso 1 1 calc R A .
H36B H 0.6772 0.5436 0.9518 0.125 Uiso 1 1 calc R . .
C37 C 0.7885(6) 0.6925(6) 0.9963(6) 0.0731(18) Uani 1 1 d . A .
H37A H 0.7474 0.7260 1.0593 0.088 Uiso 1 1 calc R . .
H37B H 0.8589 0.6725 1.0197 0.088 Uiso 1 1 calc R . .
C38 C 0.9121(14) 0.7284(14) 0.8814(12) 0.074(4) Uani 0.50 1 d P A -2
H38A H 0.9572 0.6905 0.9131 0.088 Uiso 0.50 1 calc PR A -2
H38B H 0.9662 0.7909 0.8779 0.088 Uiso 0.50 1 calc PR A -2
C39 C 0.8619(12) 0.6506(12) 0.7716(11) 0.078(4) Uani 0.50 1 d P A -2
H39A H 0.9218 0.6474 0.7222 0.093 Uiso 0.50 1 calc PR A -2
H39B H 0.8380 0.5761 0.7696 0.093 Uiso 0.50 1 calc PR A -2
O20 O 0.9749(8) 1.0059(16) 1.0038(15) 0.069(3) Uani 0.50 1 d P A -1
H20A H 0.9049 1.0144 0.9992 0.104 Uiso 0.50 1 d PR A -1
C40 C 0.9469(11) 0.7952(12) 0.9284(15) 0.066(4) Uani 0.50 1 d P A -1
H40A H 0.9596 0.7306 0.8661 0.080 Uiso 0.50 1 calc PR A -1
H40B H 0.9973 0.7997 0.9896 0.080 Uiso 0.50 1 calc PR A -1
C41 C 0.9911(10) 0.8969(11) 0.9076(12) 0.070(4) Uani 0.50 1 d P A -1
H41A H 0.9482 0.8910 0.8419 0.085 Uiso 0.50 1 calc PR A -1
H41B H 1.0744 0.9007 0.8969 0.085 Uiso 0.50 1 calc PR A -1
O21 O 0.3349(13) 0.3549(11) 0.7776(12) 0.173(6) Uiso 0.728(13) 1 d P F 7
H21A H 0.2623 0.3322 0.7737 0.259 Uiso 0.728(13) 1 d PR F 7
C42 C 0.3493(13) 0.3778(14) 0.6833(12) 0.108(4) Uiso 0.728(13) 1 d P F 7
H42A H 0.3059 0.4352 0.6839 0.130 Uiso 0.728(13) 1 calc PR F 7
H42B H 0.3228 0.3107 0.6176 0.130 Uiso 0.728(13) 1 calc PR F 7
C43 C 0.4831(7) 0.4188(7) 0.6929(7) 0.064(3) Uiso 0.728(13) 1 d P F 7
H43A H 0.5025 0.4338 0.6309 0.095 Uiso 0.728(13) 1 calc PR F 7
H43B H 0.5240 0.3621 0.6961 0.095 Uiso 0.728(13) 1 calc PR F 7
H43C H 0.5067 0.4861 0.7576 0.095 Uiso 0.728(13) 1 calc PR F 7
O22 O 0.457(2) 0.375(2) 0.805(2) 0.122(10) Uiso 0.272(13) 1 d P F 8
H22A H 0.4539 0.3282 0.8305 0.183 Uiso 0.272(13) 1 calc PR F 8
C44 C 0.379(4) 0.334(3) 0.714(4) 0.114(12) Uiso 0.272(13) 1 d P F 8
H44A H 0.2992 0.3168 0.7309 0.136 Uiso 0.272(13) 1 calc PR F 8
H44B H 0.3991 0.2665 0.6608 0.136 Uiso 0.272(13) 1 calc PR F 8
C45 C 0.388(3) 0.422(3) 0.671(3) 0.093(10) Uiso 0.272(13) 1 d P F 8
H45A H 0.3298 0.3984 0.6093 0.139 Uiso 0.272(13) 1 calc PR F 8
H45B H 0.4656 0.4351 0.6494 0.139 Uiso 0.272(13) 1 calc PR F 8
H45C H 0.3735 0.4908 0.7261 0.139 Uiso 0.272(13) 1 calc PR F 8
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
O7 Fe1 O10 100.51(14) 2_677 .
O7 Fe1 O7 83.37(12) 2_677 .
O10 Fe1 O7 92.66(13) . .
O7 Fe1 O1 94.88(13) 2_677 .
O10 Fe1 O1 162.79(13) . .
O7 Fe1 O1 96.76(13) . .
O7 Fe1 O8 170.51(12) 2_677 .
O10 Fe1 O8 76.66(15) . .
O7 Fe1 O8 87.69(12) . .
O1 Fe1 O8 89.32(14) . .
O7 Fe1 O4 95.11(12) 2_677 2_677
O10 Fe1 O4 84.42(14) . 2_677
O7 Fe1 O4 176.42(13) . 2_677
O1 Fe1 O4 86.59(13) . 2_677
O8 Fe1 O4 93.62(12) . 2_677
O7 Fe1 Fe1 42.50(8) 2_677 2_677
O10 Fe1 Fe1 98.72(10) . 2_677
O7 Fe1 Fe1 40.87(8) . 2_677
O1 Fe1 Fe1 97.82(9) . 2_677
O8 Fe1 Fe1 128.49(9) . 2_677
O4 Fe1 Fe1 137.52(9) 2_677 2_677
O7 Fe2 O9 106.80(13) . .
O7 Fe2 O2 98.23(13) . 2_677
O9 Fe2 O2 88.60(15) . 2_677
O7 Fe2 O3 93.79(13) . .
O9 Fe2 O3 159.40(13) . .
O2 Fe2 O3 87.63(14) 2_677 .
O7 Fe2 N1 91.89(15) . .
O9 Fe2 N1 93.29(17) . .
O2 Fe2 N1 168.69(14) 2_677 .
O3 Fe2 N1 86.69(16) . .
O7 Fe2 N2 170.70(16) . .
O9 Fe2 N2 78.23(15) . .
O2 Fe2 N2 89.62(15) 2_677 .
O3 Fe2 N2 81.50(15) . .
N1 Fe2 N2 79.88(16) . .
O11 Fe3 O8 115.7(3) . .
O11 Fe3 O9 95.4(3) . .
O8 Fe3 O9 94.24(14) . .
O11 Fe3 O10 164.7(3) . .
O8 Fe3 O10 77.19(13) . .
O9 Fe3 O10 91.69(13) . .
O11 Fe3 O5 22.7(3) . .
O8 Fe3 O5 93.7(3) . .
O9 Fe3 O5 92.0(2) . .
O10 Fe3 O5 170.4(2) . .
O11 Fe3 N3 87.4(3) . .
O8 Fe3 N3 153.44(19) . .
O9 Fe3 N3 96.51(19) . .
O10 Fe3 N3 78.29(19) . .
O5 Fe3 N3 110.1(3) . .
O11 Fe3 N4 83.3(3) . .
O8 Fe3 N4 90.17(18) . .
O9 Fe3 N4 175.5(2) . .
O10 Fe3 N4 88.57(16) . .
O5 Fe3 N4 88.5(3) . .
N3 Fe3 N4 79.2(2) . .
C1 O1 Fe1 128.2(3) . .
C1 O2 Fe2 130.3(3) . 2_677
C11 O3 Fe2 127.1(3) . .
C11 O4 Fe1 129.8(3) . 2_677
C21 O5 Fe3 129.1(7) . .
Fe2 O7 Fe1 120.52(15) . 2_677
Fe2 O7 Fe1 130.32(16) . .
Fe1 O7 Fe1 96.63(12) 2_677 .
C28 O8 Fe3 128.2(3) . .
C28 O8 Fe1 125.1(3) . .
Fe3 O8 Fe1 101.62(16) . .
C33 O9 Fe3 119.4(3) . .
C33 O9 Fe2 117.8(3) . .
Fe3 O9 Fe2 121.73(16) . .
C34 O10 Fe1 133.1(3) . .
C34 O10 Fe3 122.0(3) . .
Fe1 O10 Fe3 104.30(16) . .
C39 O11 Fe3 118.4(8) . .
O18 Cl O19 114.5(8) . .
O18 Cl O16 106.6(9) . .
O19 Cl O16 111.2(9) . .
O18 Cl O17 106.5(10) . .
O19 Cl O17 108.5(11) . .
O16 Cl O17 109.3(10) . .
O19' Cl' O19" 139(4) . .
O19' Cl' O18" 37(3) . .
O19" Cl' O18" 133(3) . .
O19' Cl' O16' 86(3) . .
O19" Cl' O16' 120(3) . .
O18" Cl' O16' 107(3) . .
O19' Cl' O18' 107(4) . .
O19" Cl' O18' 46(3) . .
O18" Cl' O18' 132(4) . .
O16' Cl' O18' 95(3) . .
O19' Cl' O17' 128(4) . .
O19" Cl' O17' 80(3) . .
O18" Cl' O17' 94(4) . .
O16' Cl' O17' 101(3) . .
O18' Cl' O17' 123(3) . .
O19' Cl' O17" 66(3) . .
O19" Cl' O17" 83(3) . .
O18" Cl' O17" 97(3) . .
O16' Cl' O17" 89(3) . .
O18' Cl' O17" 41(2) . .
O17' Cl' O17" 163(3) . .
Cl' O16' O19' 40(2) . .
Cl' O17' O19" 43.1(19) . .
O19" O18' O17" 130(7) . .
O19" O18' Cl' 53(3) . .
O17" O18' Cl' 85(4) . .
O18" O19' Cl' 81(6) . .
O18" O19' O17" 139(7) . .
Cl' O19' O17" 77(4) . .
O18" O19' O16' 112(7) . .
Cl' O19' O16' 54(3) . .
O17" O19' O16' 83(3) . .
O18' O17" O19' 91(4) . .
O18' O17" Cl' 54(3) . .
O19' O17" Cl' 37.0(19) . .
O19' O18" Cl' 61(5) . .
O18' O19" Cl' 81(4) . .
O18' O19" O17' 135(5) . .
Cl' O19" O17' 57(3) . .
C30 N1 C29 111.3(4) . .
C30 N1 Fe2 106.4(3) . .
C29 N1 Fe2 118.1(4) . .
C30 N1 H1A 106.8 . .
C29 N1 H1A 106.8 . .
Fe2 N1 H1A 106.8 . .
C32 N2 C31 114.5(5) . .
C32 N2 Fe2 104.4(3) . .
C31 N2 Fe2 109.6(3) . .
C32 N2 H2A 109.4 . .
C31 N2 H2A 109.4 . .
Fe2 N2 H2A 109.4 . .
C35 N3 C36 115.0(7) . .
C35 N3 Fe3 107.0(4) . .
C36 N3 Fe3 109.6(5) . .
C35 N3 H3B 108.4 . .
C36 N3 H3B 108.4 . .
Fe3 N3 H3B 108.4 . .
C37 N4 C38 105.1(8) . .
C37 N4 C40 119.7(7) . .
C38 N4 C40 34.7(7) . .
C37 N4 Fe3 111.0(4) . .
C38 N4 Fe3 104.3(7) . .
C40 N4 Fe3 119.8(7) . .
C37 N4 H4B 100.3 . .
C38 N4 H4B 135.0 . .
C40 N4 H4B 100.3 . .
Fe3 N4 H4B 100.3 . .
C37 N4 H4C 112.0 . .
C38 N4 H4C 112.0 . .
C40 N4 H4C 77.4 . .
Fe3 N4 H4C 112.0 . .
H4B N4 H4C 23.0 . .
O1 C1 O2 124.8(5) . .
O1 C1 C2 117.2(4) . .
O2 C1 C2 118.0(4) . .
C3 C2 C7 118.5(5) . .
C3 C2 C1 121.0(5) . .
C7 C2 C1 120.5(4) . .
C4 C3 C2 121.0(6) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C4 C5 120.2(6) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
C4 C5 C6 120.5(6) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C7 118.9(6) . .
C5 C6 H6A 120.5 . .
C7 C6 H6A 120.5 . .
C6 C7 C2 120.8(5) . .
C6 C7 H7A 119.6 . .
C2 C7 H7A 119.6 . .
O3 C11 O4 125.5(4) . .
O3 C11 C12 117.0(4) . .
O4 C11 C12 117.5(4) . .
C13 C12 C17 119.7(5) . .
C13 C12 C11 121.2(5) . .
C17 C12 C11 119.1(5) . .
C12 C13 C14 120.0(5) . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 119.8(6) . .
C15 C14 H14A 120.1 . .
C13 C14 H14A 120.1 . .
C16 C15 C14 120.6(6) . .
C16 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C15 C16 C17 121.3(6) . .
C15 C16 H16A 119.3 . .
C17 C16 H16A 119.3 . .
C12 C17 C16 118.5(6) . .
C12 C17 H17A 120.7 . .
C16 C17 H17A 120.7 . .
O6 C21 O5 122.7(9) . .
O6 C21 C22 122.1(8) . .
O5 C21 C22 115.1(9) . .
C23 C22 C27 120.0 . .
C23 C22 C21 121.1(6) . .
C27 C22 C21 118.8(6) . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
C27 C26 C27 94.4(9) 2_766 .
C27 C26 C25 143.3(9) 2_766 .
C27 C26 C25 120.0 . .
C27 C26 C26 47.3(5) 2_766 2_766
C27 C26 C26 47.1(5) . 2_766
C25 C26 C26 163.3(7) . 2_766
C27 C26 H26A 28.5 2_766 .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C26 H26A 73.9 2_766 .
C26 C27 C26 85.6(9) 2_766 .
C26 C27 C22 151.5(9) 2_766 .
C26 C27 C22 120.0 . .
C26 C27 C27 42.9(3) 2_766 2_766
C26 C27 C27 42.8(6) . 2_766
C22 C27 C27 159.9(7) . 2_766
C26 C27 H27A 36.7 2_766 .
C26 C27 H27A 120.0 . .
C22 C27 H27A 120.0 . .
C27 C27 H27A 78.2 2_766 .
O8 C28 C29 115.1(5) . .
O8 C28 H28A 108.5 . .
C29 C28 H28A 108.5 . .
O8 C28 H28B 108.5 . .
C29 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
N1 C29 C28 113.0(4) . .
N1 C29 H29A 109.0 . .
C28 C29 H29A 109.0 . .
N1 C29 H29B 109.0 . .
C28 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
N1 C30 C31 109.2(5) . .
N1 C30 H30A 109.8 . .
C31 C30 H30A 109.8 . .
N1 C30 H30B 109.8 . .
C31 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
N2 C31 C30 109.6(4) . .
N2 C31 H31A 109.8 . .
C30 C31 H31A 109.8 . .
N2 C31 H31B 109.8 . .
C30 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
N2 C32 C33 109.1(5) . .
N2 C32 H32A 109.9 . .
C33 C32 H32A 109.9 . .
N2 C32 H32B 109.9 . .
C33 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O9 C33 C32 110.1(5) . .
O9 C33 H33A 109.6 . .
C32 C33 H33A 109.6 . .
O9 C33 H33B 109.6 . .
C32 C33 H33B 109.6 . .
H33A C33 H33B 108.2 . .
O10 C34 C35 106.8(5) . .
O10 C34 H34A 110.4 . .
C35 C34 H34A 110.4 . .
O10 C34 H34B 110.4 . .
C35 C34 H34B 110.4 . .
H34A C34 H34B 108.6 . .
N3 C35 C34 111.2(6) . .
N3 C35 H35A 109.4 . .
C34 C35 H35A 109.4 . .
N3 C35 H35B 109.4 . .
C34 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
N3 C36 C37 111.5(5) . .
N3 C36 H36A 109.3 . .
C37 C36 H36A 109.3 . .
N3 C36 H36B 109.3 . .
C37 C36 H36B 109.3 . .
H36A C36 H36B 108.0 . .
N4 C37 C36 110.5(6) . .
N4 C37 H37A 109.6 . .
C36 C37 H37A 109.6 . .
N4 C37 H37B 109.6 . .
C36 C37 H37B 109.6 . .
H37A C37 H37B 108.1 . .
N4 C38 C39 112.5(12) . .
N4 C38 H38A 109.1 . .
C39 C38 H38A 109.1 . .
N4 C38 H38B 109.1 . .
C39 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
O11 C39 C38 111.0(10) . .
O11 C39 H39A 109.4 . .
C38 C39 H39A 109.4 . .
O11 C39 H39B 109.4 . .
C38 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C41 O20 H20A 109.5 . .
N4 C40 C41 120.4(10) . .
N4 C40 H40A 107.2 . .
C41 C40 H40A 107.2 . .
N4 C40 H40B 107.2 . .
C41 C40 H40B 107.2 . .
H40A C40 H40B 106.9 . .
C40 C41 O20 111.3(13) . .
C40 C41 H41A 109.4 . .
O20 C41 H41A 109.4 . .
C40 C41 H41B 109.4 . .
O20 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C42 O21 H21A 104.4 . .
O21 C42 C43 103.0(12) . .
O21 C42 H42A 111.2 . .
C43 C42 H42A 111.2 . .
O21 C42 H42B 111.2 . .
C43 C42 H42B 111.2 . .
H42A C42 H42B 109.1 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C44 O22 H22A 109.5 . .
O22 C44 C45 107(3) . .
O22 C44 H44A 110.3 . .
C45 C44 H44A 110.3 . .
O22 C44 H44B 110.3 . .
C45 C44 H44B 110.3 . .
H44A C44 H44B 108.5 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O7 1.918(3) 2_677
Fe1 O10 1.957(3) .
Fe1 O7 1.980(3) .
Fe1 O1 2.027(3) .
Fe1 O8 2.044(3) .
Fe1 O4 2.116(3) 2_677
Fe1 Fe1 2.9113(11) 2_677
Fe2 O7 1.846(3) .
Fe2 O9 2.022(3) .
Fe2 O2 2.048(3) 2_677
Fe2 O3 2.053(3) .
Fe2 N1 2.171(4) .
Fe2 N2 2.200(4) .
Fe3 O11 1.853(10) .
Fe3 O8 1.984(4) .
Fe3 O9 1.995(3) .
Fe3 O10 1.997(3) .
Fe3 O5 2.025(6) .
Fe3 N3 2.187(6) .
Fe3 N4 2.212(5) .
O1 C1 1.266(5) .
O2 C1 1.267(6) .
O2 Fe2 2.048(3) 2_677
O3 C11 1.266(5) .
O4 C11 1.269(5) .
O4 Fe1 2.116(3) 2_677
O5 C21 1.301(12) .
O6 C21 1.222(13) .
O7 Fe1 1.918(3) 2_677
O8 C28 1.422(7) .
O9 C33 1.438(6) .
O10 C34 1.403(7) .
O11 C39 1.441(15) .
O14 O15 1.49(3) .
Cl O18 1.406(10) .
Cl O19 1.428(10) .
Cl O16 1.445(12) .
Cl O17 1.451(14) .
Cl' O19' 1.17(5) .
Cl' O19" 1.24(4) .
Cl' O18" 1.31(4) .
Cl' O16' 1.48(4) .
Cl' O18' 1.53(6) .
Cl' O17' 1.53(5) .
Cl' O17" 1.89(6) .
O16' O19' 1.82(7) .
O17' O19" 1.79(6) .
O18' O19" 1.12(6) .
O18' O17" 1.24(6) .
O19' O18" 0.80(5) .
O19' O17" 1.77(7) .
N1 C30 1.492(6) .
N1 C29 1.497(7) .
N1 H1A 0.9300 .
N2 C32 1.479(8) .
N2 C31 1.480(7) .
N2 H2A 0.9300 .
N3 C35 1.479(10) .
N3 C36 1.487(8) .
N3 H3B 0.9300 .
N4 C37 1.446(9) .
N4 C38 1.482(14) .
N4 C40 1.520(13) .
N4 H4B 0.9300 .
N4 H4C 0.9300 .
C1 C2 1.487(7) .
C2 C3 1.387(7) .
C2 C7 1.398(7) .
C3 C4 1.368(9) .
C3 H3A 0.9500 .
C4 C5 1.380(10) .
C4 H4A 0.9500 .
C5 C6 1.384(9) .
C5 H5A 0.9500 .
C6 C7 1.392(8) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C11 C12 1.501(6) .
C12 C13 1.387(7) .
C12 C17 1.389(7) .
C13 C14 1.391(7) .
C13 H13A 0.9500 .
C14 C15 1.366(9) .
C14 H14A 0.9500 .
C15 C16 1.350(10) .
C15 H15A 0.9500 .
C16 C17 1.399(8) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C21 C22 1.484(10) .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C23 H23A 0.9600 .
C24 C25 1.3900 .
C24 H24A 0.9601 .
C25 C26 1.3900 .
C25 H25A 0.9600 .
C26 C27 1.387(13) 2_766
C26 C27 1.3900 .
C26 C26 1.887(16) 2_766
C26 H26A 0.9601 .
C27 C26 1.387(11) 2_766
C27 C27 2.038(12) 2_766
C27 H27A 0.9600 .
C28 C29 1.528(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.495(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.509(9) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.534(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.513(10) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.49(2) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
O20 C41 1.59(2) .
O20 H20A 0.8500 .
C40 C41 1.528(18) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
O21 C42 1.462(19) .
O21 H21A 0.8500 .
C42 C43 1.561(17) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
O22 C44 1.38(4) .
O22 H22A 0.8400 .
C44 C45 1.52(5) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
