#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:55:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179269 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/89/4318911.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_4318911
loop_
_publ_author_name
'Ulla Gro Nielsen'
'Astrid Boisen'
'Michael Brorson'
'Claus J. H. Jacobsen'
'Hans J. Jakobsen'
'Jørgen Skibsted'
_publ_contact_author             'Prof J.Tuchagues'
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
UPR-CNRS 8241
205, route de Narbonne
31077 Toulouse cedex, France
;
_publ_contact_author_email       'tuchague@lcctoul.lcc-toulouse.fr '
_publ_section_title
;
 Aluminum Orthovanadate (AlVO4): Synthesis and Characterization by 27Al
 and 51V MAS and MQMAS NMR Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6432
_journal_page_last               6439
_journal_paper_doi               10.1021/ic0204023
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C38 H56 Cl3 Fe N12 O14'
_chemical_formula_weight         1067.26
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.062(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1057(15)
_cell_length_b                   11.1079(12)
_cell_length_c                   26.283(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    160(2)
_cell_volume                     4598.2(8)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       φ
_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  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31585
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  'every frame'
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.604
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+1.0843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                4226
_reflns_number_total             6575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204023_2.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+1.0843P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+1.0843P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318911
#BEGIN Tags that were not found in dictionaries:
_cell_measurement_2theta_min     3.7
_cell_measurement_2theta_max     48.2
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.76473(4) 0.19307(5) 0.40514(2) 0.01723(15) Uani 1 d . . .
O1 O 0.65068(17) 0.3031(2) 0.54789(10) 0.0216(6) Uani 1 d . . .
O2 O 0.92178(18) 0.2801(2) 0.27926(11) 0.0262(7) Uani 1 d . . .
N1 N 0.6522(2) 0.2361(3) 0.41309(13) 0.0206(8) Uani 1 d . . .
N2 N 0.5417(2) 0.2648(3) 0.44801(13) 0.0226(8) Uani 1 d . . .
N3 N 0.8072(2) 0.2869(3) 0.46681(13) 0.0185(7) Uani 1 d . . .
N4 N 0.8263(2) 0.3550(3) 0.54676(13) 0.0222(8) Uani 1 d . . .
N5 N 0.7606(2) 0.0486(3) 0.44881(13) 0.0208(8) Uani 1 d . . .
N6 N 0.7815(2) -0.1448(3) 0.46677(13) 0.0231(8) Uani 1 d . . .
N7 N 0.7710(2) 0.3317(3) 0.36246(13) 0.0199(8) Uani 1 d . . .
N8 N 0.7964(2) 0.4480(3) 0.30002(14) 0.0237(8) Uani 1 d . . .
N9 N 0.7181(2) 0.0974(3) 0.34191(13) 0.0214(8) Uani 1 d . . .
N10 N 0.6240(2) -0.0253(3) 0.29599(15) 0.0319(9) Uani 1 d . . .
N11 N 0.8787(2) 0.1539(3) 0.39767(13) 0.0205(8) Uani 1 d . . .
N12 N 0.9842(2) 0.1102(3) 0.36015(14) 0.0239(8) Uani 1 d . . .
C1 C 0.5816(3) 0.2513(4) 0.37370(17) 0.0268(10) Uani 1 d . . .
H1 H 0.5812 0.2498 0.3375 0.032 Uiso 1 calc R . .
C2 C 0.5135(3) 0.2685(4) 0.39504(17) 0.0289(10) Uani 1 d . . .
H2 H 0.4566 0.2809 0.3769 0.035 Uiso 1 calc R . .
C3 C 0.6266(2) 0.2469(3) 0.45769(15) 0.0182(9) Uani 1 d . . .
C4 C 0.4813(3) 0.2799(4) 0.48244(18) 0.0296(11) Uani 1 d . . .
H4A H 0.4283 0.2376 0.4676 0.044 Uiso 1 calc R . .
H4B H 0.4695 0.3658 0.4858 0.044 Uiso 1 calc R . .
H4C H 0.5058 0.2465 0.5168 0.044 Uiso 1 calc R . .
C5 C 0.8840(3) 0.3453(3) 0.47867(17) 0.0223(9) Uani 1 d . . .
H5 H 0.9223 0.3549 0.4560 0.027 Uiso 1 calc R . .
C6 C 0.8958(3) 0.3866(4) 0.52756(16) 0.0227(9) Uani 1 d . . .
H6 H 0.9439 0.4299 0.5456 0.027 Uiso 1 calc R . .
C7 C 0.7722(2) 0.2948(3) 0.50832(15) 0.0186(9) Uani 1 d . . .
C8 C 0.8213(3) 0.3824(4) 0.60076(16) 0.0286(10) Uani 1 d . . .
H8A H 0.7664 0.3554 0.6070 0.043 Uiso 1 calc R . .
H8B H 0.8270 0.4694 0.6066 0.043 Uiso 1 calc R . .
H8C H 0.8671 0.3406 0.6246 0.043 Uiso 1 calc R . .
C9 C 0.7376(2) 0.0243(3) 0.49605(16) 0.0191(9) Uani 1 d . . .
C10 C 0.7513(3) -0.0950(3) 0.50643(17) 0.0228(9) Uani 1 d . . .
H10 H 0.7413 -0.1362 0.5363 0.027 Uiso 1 calc R . .
C11 C 0.7870(3) -0.0568(4) 0.43314(17) 0.0234(10) Uani 1 d . . .
H11 H 0.8071 -0.0675 0.4019 0.028 Uiso 1 calc R . .
C12 C 0.8086(3) -0.2703(3) 0.46128(17) 0.0223(9) Uani 1 d . . .
H12 H 0.8052 -0.2869 0.4235 0.027 Uiso 1 calc R . .
C13 C 0.7487(3) -0.3561(4) 0.48087(19) 0.0312(11) Uani 1 d . . .
H13A H 0.6900 -0.3377 0.4638 0.047 Uiso 1 calc R . .
H13B H 0.7554 -0.3468 0.5186 0.047 Uiso 1 calc R . .
H13C H 0.7622 -0.4391 0.4729 0.047 Uiso 1 calc R . .
C14 C 0.8990(3) -0.2872(4) 0.4895(2) 0.0384(12) Uani 1 d . . .
H14A H 0.9351 -0.2279 0.4770 0.058 Uiso 1 calc R . .
H14B H 0.9179 -0.3686 0.4831 0.058 Uiso 1 calc R . .
H14C H 0.9029 -0.2760 0.5269 0.058 Uiso 1 calc R . .
C15 C 0.6868(2) 0.2404(3) 0.51145(15) 0.0191(9) Uani 1 d . . .
C16 C 0.6356(3) 0.4300(3) 0.53842(18) 0.0244(10) Uani 1 d . . .
H16A H 0.5990 0.4604 0.5610 0.037 Uiso 1 calc R . .
H16B H 0.6078 0.4425 0.5019 0.037 Uiso 1 calc R . .
H16C H 0.6899 0.4732 0.5459 0.037 Uiso 1 calc R . .
C17 C 0.6981(3) 0.1071(3) 0.53110(16) 0.0201(9) Uani 1 d . . .
C18 C 0.6113(3) 0.0551(4) 0.53501(19) 0.0280(10) Uani 1 d . . .
H18A H 0.5849 0.1071 0.5572 0.042 Uiso 1 calc R . .
H18B H 0.6190 -0.0258 0.5501 0.042 Uiso 1 calc R . .
H18C H 0.5748 0.0510 0.5002 0.042 Uiso 1 calc R . .
C19 C 0.7555(3) 0.1036(4) 0.58587(16) 0.0279(10) Uani 1 d . . .
H19A H 0.7299 0.1520 0.6097 0.042 Uiso 1 calc R . .
H19B H 0.8115 0.1363 0.5845 0.042 Uiso 1 calc R . .
H19C H 0.7616 0.0201 0.5982 0.042 Uiso 1 calc R . .
C20 C 0.9405(3) 0.0943(3) 0.43321(17) 0.0245(10) Uani 1 d . . .
H20 H 0.9379 0.0757 0.4681 0.029 Uiso 1 calc R . .
C21 C 1.0045(3) 0.0674(4) 0.40989(17) 0.0260(10) Uani 1 d . . .
H21 H 1.0551 0.0258 0.4252 0.031 Uiso 1 calc R . .
C22 C 0.9074(3) 0.1644(3) 0.35439(16) 0.0207(9) Uani 1 d . . .
C23 C 1.0390(3) 0.0862(4) 0.3228(2) 0.0349(11) Uani 1 d . . .
H23A H 1.0970 0.1128 0.3376 0.052 Uiso 1 calc R . .
H23B H 1.0173 0.1301 0.2904 0.052 Uiso 1 calc R . .
H23C H 1.0392 -0.0003 0.3155 0.052 Uiso 1 calc R . .
C24 C 0.7297(3) 0.4400(4) 0.36455(17) 0.0248(10) Uani 1 d . . .
H24 H 0.6958 0.4607 0.3888 0.030 Uiso 1 calc R . .
C25 C 0.7455(3) 0.5109(4) 0.32649(17) 0.0259(10) Uani 1 d . . .
H25 H 0.7251 0.5905 0.3191 0.031 Uiso 1 calc R . .
C26 C 0.8113(3) 0.3389(3) 0.32339(15) 0.0189(9) Uani 1 d . . .
C27 C 0.8219(3) 0.5015(4) 0.25434(19) 0.0341(11) Uani 1 d . . .
H27A H 0.7711 0.5251 0.2287 0.051 Uiso 1 calc R . .
H27B H 0.8543 0.4425 0.2388 0.051 Uiso 1 calc R . .
H27C H 0.8572 0.5727 0.2651 0.051 Uiso 1 calc R . .
C28 C 0.7308(3) 0.0937(4) 0.29127(16) 0.0227(9) Uani 1 d . . .
C29 C 0.6722(3) 0.0187(4) 0.26325(18) 0.0332(11) Uani 1 d . . .
H29 H 0.6658 0.0002 0.2273 0.040 Uiso 1 calc R . .
C30 C 0.6530(3) 0.0230(4) 0.34247(17) 0.0249(10) Uani 1 d . . .
H30 H 0.6305 0.0068 0.3724 0.030 Uiso 1 calc R . .
C31 C 0.5530(3) -0.1121(4) 0.2841(2) 0.0408(13) Uani 1 d . . .
H31 H 0.5502 -0.1557 0.3170 0.049 Uiso 1 calc R . .
C32 C 0.5705(4) -0.2033(5) 0.2455(2) 0.0552(16) Uani 1 d . . .
H32A H 0.6266 -0.2390 0.2582 0.083 Uiso 1 calc R . .
H32B H 0.5690 -0.1639 0.2120 0.083 Uiso 1 calc R . .
H32C H 0.5271 -0.2666 0.2412 0.083 Uiso 1 calc R . .
C33 C 0.4703(4) -0.0476(6) 0.2661(3) 0.078(2) Uani 1 d . . .
H33A H 0.4604 0.0070 0.2935 0.117 Uiso 1 calc R . .
H33B H 0.4241 -0.1065 0.2583 0.117 Uiso 1 calc R . .
H33C H 0.4723 -0.0012 0.2346 0.117 Uiso 1 calc R . .
C34 C 0.8613(3) 0.2360(4) 0.30658(16) 0.0212(9) Uani 1 d . . .
C35 C 0.9863(3) 0.3598(4) 0.30770(18) 0.0313(11) Uani 1 d . . .
H35A H 1.0258 0.3823 0.2855 0.047 Uiso 1 calc R . .
H35B H 1.0176 0.3186 0.3388 0.047 Uiso 1 calc R . .
H35C H 0.9594 0.4324 0.3180 0.047 Uiso 1 calc R . .
C36 C 0.8004(3) 0.1518(4) 0.26722(16) 0.0244(10) Uani 1 d . . .
C37 C 0.8510(3) 0.0510(4) 0.24858(19) 0.0345(11) Uani 1 d . . .
H37A H 0.8964 0.0859 0.2336 0.052 Uiso 1 calc R . .
H37B H 0.8133 0.0031 0.2221 0.052 Uiso 1 calc R . .
H37C H 0.8759 -0.0006 0.2781 0.052 Uiso 1 calc R . .
C38 C 0.7564(3) 0.2257(4) 0.21965(16) 0.0314(11) Uani 1 d . . .
H38A H 0.7994 0.2621 0.2031 0.047 Uiso 1 calc R . .
H38B H 0.7220 0.2892 0.2309 0.047 Uiso 1 calc R . .
H38C H 0.7198 0.1728 0.1947 0.047 Uiso 1 calc R . .
Cl1 Cl 0.74508(7) -0.21872(9) 0.14332(4) 0.0308(3) Uani 1 d . . .
O11 O 0.8109(2) -0.2005(4) 0.11465(15) 0.0575(10) Uani 1 d . . .
O12 O 0.6920(2) -0.3144(4) 0.1197(2) 0.0800(15) Uani 1 d . . .
O13 O 0.6948(2) -0.1121(3) 0.14279(15) 0.0494(10) Uani 1 d . . .
O14 O 0.7835(3) -0.2475(4) 0.19541(15) 0.0656(12) Uani 1 d . . .
Cl2 Cl 0.95072(8) -0.25486(11) 0.35189(5) 0.0370(3) Uani 1 d . . .
O21 O 0.9390(2) -0.3731(3) 0.37036(15) 0.0531(10) Uani 1 d . . .
O22 O 1.0157(3) -0.1964(3) 0.38901(18) 0.0662(12) Uani 1 d . . .
O23 O 0.9737(3) -0.2631(4) 0.30311(17) 0.0747(13) Uani 1 d . . .
O24 O 0.8746(2) -0.1874(4) 0.34708(15) 0.0648(12) Uani 1 d . . .
Cl3 Cl 0.46582(8) 0.35675(12) 0.62216(5) 0.0455(3) Uani 1 d . . .
O31 O 0.4756(4) 0.2427(4) 0.6009(2) 0.106(2) Uani 1 d . . .
O32 O 0.4514(2) 0.4456(3) 0.58183(13) 0.0448(9) Uani 1 d . . .
O33 O 0.3960(3) 0.3516(5) 0.6457(2) 0.107(2) Uani 1 d . . .
O34 O 0.5397(4) 0.3792(8) 0.6587(3) 0.158(3) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0020 '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 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1320 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3010 0.8450 '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
_geom_angle_publ_flag
N7 Fe1 N1 91.70(14) . . ?
N7 Fe1 N3 90.28(13) . . ?
N1 Fe1 N3 87.17(14) . . ?
N7 Fe1 N11 87.38(14) . . ?
N1 Fe1 N11 178.56(14) . . ?
N3 Fe1 N11 91.71(14) . . ?
N7 Fe1 N5 178.72(14) . . ?
N1 Fe1 N5 89.56(14) . . ?
N3 Fe1 N5 90.00(13) . . ?
N11 Fe1 N5 91.35(14) . . ?
N7 Fe1 N9 89.84(13) . . ?
N1 Fe1 N9 91.36(14) . . ?
N3 Fe1 N9 178.54(14) . . ?
N11 Fe1 N9 89.75(14) . . ?
N5 Fe1 N9 89.91(13) . . ?
C15 O1 C16 116.4(3) . . ?
C34 O2 C35 116.5(3) . . ?
C3 N1 C1 107.0(3) . . ?
C3 N1 Fe1 126.2(3) . . ?
C1 N1 Fe1 126.5(3) . . ?
C3 N2 C2 107.6(3) . . ?
C3 N2 C4 132.4(3) . . ?
C2 N2 C4 120.0(3) . . ?
C7 N3 C5 107.4(3) . . ?
C7 N3 Fe1 126.0(3) . . ?
C5 N3 Fe1 126.2(3) . . ?
C7 N4 C6 107.4(3) . . ?
C7 N4 C8 131.3(4) . . ?
C6 N4 C8 121.2(3) . . ?
C11 N5 C9 105.4(3) . . ?
C11 N5 Fe1 118.6(3) . . ?
C9 N5 Fe1 136.0(3) . . ?
C11 N6 C10 107.1(3) . . ?
C11 N6 C12 124.4(4) . . ?
C10 N6 C12 128.3(3) . . ?
C26 N7 C24 107.2(3) . . ?
C26 N7 Fe1 126.5(3) . . ?
C24 N7 Fe1 126.2(3) . . ?
C26 N8 C25 107.0(3) . . ?
C26 N8 C27 132.6(4) . . ?
C25 N8 C27 120.4(3) . . ?
C30 N9 C28 105.4(3) . . ?
C30 N9 Fe1 118.8(3) . . ?
C28 N9 Fe1 135.4(3) . . ?
C30 N10 C29 107.3(4) . . ?
C30 N10 C31 124.6(4) . . ?
C29 N10 C31 128.1(4) . . ?
C22 N11 C20 107.0(3) . . ?
C22 N11 Fe1 125.3(3) . . ?
C20 N11 Fe1 127.1(3) . . ?
C22 N12 C21 107.0(3) . . ?
C22 N12 C23 131.7(4) . . ?
C21 N12 C23 121.2(4) . . ?
C2 C1 N1 108.7(4) . . ?
C2 C1 H1 125.6 . . ?
N1 C1 H1 125.7 . . ?
C1 C2 N2 107.0(4) . . ?
C1 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
N1 C3 N2 109.6(3) . . ?
N1 C3 C15 123.7(3) . . ?
N2 C3 C15 126.7(4) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N3 108.7(4) . . ?
C6 C5 H5 125.7 . . ?
N3 C5 H5 125.7 . . ?
C5 C6 N4 107.6(4) . . ?
C5 C6 H6 126.2 . . ?
N4 C6 H6 126.2 . . ?
N3 C7 N4 108.9(3) . . ?
N3 C7 C15 124.1(3) . . ?
N4 C7 C15 126.9(4) . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N5 107.7(3) . . ?
C10 C9 C17 122.3(4) . . ?
N5 C9 C17 129.9(3) . . ?
N6 C10 C9 108.2(4) . . ?
N6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
N6 C11 N5 111.6(4) . . ?
N6 C11 H11 124.2 . . ?
N5 C11 H11 124.2 . . ?
N6 C12 C14 110.2(3) . . ?
N6 C12 C13 109.7(3) . . ?
C14 C12 C13 111.9(4) . . ?
N6 C12 H12 108.3 . . ?
C14 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C7 110.4(3) . . ?
O1 C15 C3 109.4(3) . . ?
C7 C15 C3 109.6(3) . . ?
O1 C15 C17 106.3(3) . . ?
C7 C15 C17 110.4(3) . . ?
C3 C15 C17 110.8(3) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C18 108.2(3) . . ?
C9 C17 C19 107.7(3) . . ?
C18 C17 C19 107.7(4) . . ?
C9 C17 C15 113.8(3) . . ?
C18 C17 C15 109.4(3) . . ?
C19 C17 C15 109.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N11 108.2(4) . . ?
C21 C20 H20 125.9 . . ?
N11 C20 H20 125.9 . . ?
C20 C21 N12 107.9(4) . . ?
C20 C21 H21 126.1 . . ?
N12 C21 H21 126.1 . . ?
N11 C22 N12 109.9(4) . . ?
N11 C22 C34 123.5(4) . . ?
N12 C22 C34 126.4(4) . . ?
N12 C23 H23A 109.5 . . ?
N12 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N12 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N7 108.3(4) . . ?
C25 C24 H24 125.9 . . ?
N7 C24 H24 125.9 . . ?
C24 C25 N8 107.9(4) . . ?
C24 C25 H25 126.0 . . ?
N8 C25 H25 126.0 . . ?
N7 C26 N8 109.6(3) . . ?
N7 C26 C34 123.7(3) . . ?
N8 C26 C34 126.6(4) . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N9 108.2(4) . . ?
C29 C28 C36 121.3(4) . . ?
N9 C28 C36 130.4(3) . . ?
C28 C29 N10 107.5(4) . . ?
C28 C29 H29 126.2 . . ?
N10 C29 H29 126.2 . . ?
N10 C30 N9 111.5(4) . . ?
N10 C30 H30 124.3 . . ?
N9 C30 H30 124.3 . . ?
N10 C31 C33 110.6(4) . . ?
N10 C31 C32 109.7(4) . . ?
C33 C31 C32 112.9(5) . . ?
N10 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C34 C26 110.5(3) . . ?
O2 C34 C22 109.1(3) . . ?
C26 C34 C22 110.3(3) . . ?
O2 C34 C36 105.8(3) . . ?
C26 C34 C36 110.1(3) . . ?
C22 C34 C36 110.9(3) . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 108.5(4) . . ?
C37 C36 C28 108.0(3) . . ?
C38 C36 C28 107.8(3) . . ?
C37 C36 C34 110.2(4) . . ?
C38 C36 C34 109.5(3) . . ?
C28 C36 C34 112.7(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O14 Cl1 O12 110.7(3) . . ?
O14 Cl1 O13 109.1(2) . . ?
O12 Cl1 O13 109.1(2) . . ?
O14 Cl1 O11 108.5(2) . . ?
O12 Cl1 O11 108.6(3) . . ?
O13 Cl1 O11 110.9(2) . . ?
O23 Cl2 O24 109.8(3) . . ?
O23 Cl2 O21 109.2(3) . . ?
O24 Cl2 O21 110.1(3) . . ?
O23 Cl2 O22 110.9(3) . . ?
O24 Cl2 O22 108.5(3) . . ?
O21 Cl2 O22 108.4(2) . . ?
O34 Cl3 O33 110.8(4) . . ?
O34 Cl3 O31 106.6(5) . . ?
O33 Cl3 O31 107.9(4) . . ?
O34 Cl3 O32 111.8(4) . . ?
O33 Cl3 O32 109.6(2) . . ?
O31 Cl3 O32 109.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N7 1.920(3) . ?
Fe1 N1 1.927(3) . ?
Fe1 N3 1.928(3) . ?
Fe1 N11 1.936(3) . ?
Fe1 N5 1.982(3) . ?
Fe1 N9 1.984(3) . ?
O1 C15 1.405(5) . ?
O1 C16 1.443(5) . ?
O2 C34 1.414(5) . ?
O2 C35 1.449(5) . ?
N1 C3 1.327(5) . ?
N1 C1 1.379(5) . ?
N2 C3 1.353(5) . ?
N2 C2 1.372(5) . ?
N2 C4 1.470(5) . ?
N3 C7 1.331(5) . ?
N3 C5 1.374(5) . ?
N4 C7 1.364(5) . ?
N4 C6 1.366(5) . ?
N4 C8 1.470(5) . ?
N5 C11 1.339(5) . ?
N5 C9 1.394(5) . ?
N6 C11 1.333(5) . ?
N6 C10 1.357(5) . ?
N6 C12 1.478(5) . ?
N7 C26 1.327(5) . ?
N7 C24 1.382(5) . ?
N8 C26 1.357(5) . ?
N8 C25 1.372(6) . ?
N8 C27 1.473(6) . ?
N9 C30 1.337(5) . ?
N9 C28 1.389(5) . ?
N10 C30 1.327(6) . ?
N10 C29 1.364(6) . ?
N10 C31 1.477(6) . ?
N11 C22 1.320(5) . ?
N11 C20 1.383(5) . ?
N12 C22 1.355(5) . ?
N12 C21 1.365(6) . ?
N12 C23 1.476(6) . ?
C1 C2 1.347(6) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C15 1.539(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.340(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C15 1.520(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.362(5) . ?
C9 C17 1.531(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C14 1.501(6) . ?
C12 C13 1.519(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.566(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.536(6) . ?
C17 C19 1.540(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.339(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C34 1.541(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.338(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C34 1.516(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.356(6) . ?
C28 C36 1.539(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.500(8) . ?
C31 C32 1.501(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.576(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.524(6) . ?
C36 C38 1.539(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Cl1 O14 1.416(4) . ?
Cl1 O12 1.422(4) . ?
Cl1 O13 1.433(3) . ?
Cl1 O11 1.438(4) . ?
Cl2 O23 1.410(4) . ?
Cl2 O24 1.421(4) . ?
Cl2 O21 1.426(4) . ?
Cl2 O22 1.429(4) . ?
Cl3 O34 1.387(6) . ?
Cl3 O33 1.392(4) . ?
Cl3 O31 1.407(5) . ?
Cl3 O32 1.431(3) . ?
