#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:42:25 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/28/7702870.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_7702870
loop_
_publ_author_name
'Hong, Mo'
'Dong, Guo'
'Chun-ying, Duan'
'Yu-ting, Li'
'Qing-jin, Meng'
_publ_section_title
;
 A three-dimensional porous metal--organic framework
 [Fe2L3·(DMF)7·(C4H10O)0.5] constructed from triple-helices
 {L = bis[2,4-dihydroxybenzaldehyde]hydrazone}
;
_journal_issue                   18
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3422
_journal_paper_doi               10.1039/B206702A
_journal_year                    2002
_chemical_formula_sum            'C65 H84 Fe2 N13 O19.5'
_chemical_formula_weight         1471.15
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 112.501(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.682(3)
_cell_length_b                   23.465(3)
_cell_length_c                   14.912(2)
_cell_measurement_reflns_used    3109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.20
_cell_volume                     7655.7(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_sigmaI/netI    0.1891
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.8719
_exptl_absorpt_correction_T_min  0.8436
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3092
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     437
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                2874
_reflns_number_total             6590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206702a.txt
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7656.0(18)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C65 H84 Fe2 N13 O19.50'
_cod_database_code               7702870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 Fe1 -0.03201(2) 0.81301(2) 0.60824(4) 0.04879(17) Uani 1 1 d . . .
O1 O 0.01404(10) 0.84298(9) 0.53871(18) 0.0571(8) Uani 1 1 d . . .
O3 O -0.05404(11) 0.74284(9) 0.53684(18) 0.0611(9) Uani 1 1 d . . .
O2 O -0.10711(10) 0.85173(9) 0.53243(18) 0.0561(9) Uani 1 1 d . . .
O4 O 0.09167(12) 0.97189(11) 0.3711(2) 0.0891(10) Uani 1 1 d . . .
H4B H 0.0875 0.9486 0.3254 0.107 Uiso 1 1 d R . .
O5 O -0.31713(12) 0.87795(13) 0.3437(2) 0.1046(13) Uani 1 1 d . . .
H5B H -0.3026 0.8948 0.3094 0.157 Uiso 1 1 calc R . .
N1 N 0.00486(11) 0.88298(11) 0.70559(18) 0.0437(9) Uani 1 1 d . . .
N3 N 0.04343(13) 0.76372(11) 0.7101(2) 0.0529(11) Uani 1 1 d . . .
N2 N -0.07886(12) 0.79069(11) 0.6999(2) 0.0482(10) Uani 1 1 d . . .
C1 C 0.03704(15) 0.89376(15) 0.5326(3) 0.0475(12) Uani 1 1 d . . .
C2 C 0.05314(15) 0.90651(16) 0.4552(3) 0.0565(13) Uani 1 1 d . . .
H2A H 0.0478 0.8793 0.4073 0.068 Uiso 1 1 calc R . .
C3 C 0.07690(17) 0.95870(17) 0.4482(3) 0.0636(14) Uani 1 1 d . . .
C4 C 0.08499(17) 0.99995(16) 0.5195(3) 0.0665(15) Uani 1 1 d . . .
H4A H 0.0997 1.0359 0.5136 0.080 Uiso 1 1 calc R . .
C5 C 0.07149(16) 0.98734(16) 0.5962(3) 0.0598(13) Uani 1 1 d . . .
H5A H 0.0780 1.0146 0.6443 0.072 Uiso 1 1 calc R . .
C6 C 0.04841(15) 0.93562(15) 0.6060(3) 0.0473(12) Uani 1 1 d . . .
C7 C 0.03362(15) 0.92638(14) 0.6881(3) 0.0498(13) Uani 1 1 d . . .
H7A H 0.0459 0.9546 0.7354 0.060 Uiso 1 1 calc R . .
C8 C -0.16365(16) 0.84444(14) 0.5224(3) 0.0505(13) Uani 1 1 d . . .
C9 C -0.20996(17) 0.86548(15) 0.4395(3) 0.0648(15) Uani 1 1 d . . .
H9A H -0.1998 0.8845 0.3930 0.078 Uiso 1 1 calc R . .
C10 C -0.27136(19) 0.85862(17) 0.4247(3) 0.0728(17) Uani 1 1 d . . .
C11 C -0.28717(19) 0.83019(18) 0.4922(3) 0.0859(18) Uani 1 1 d . . .
H11A H -0.3281 0.8244 0.4813 0.103 Uiso 1 1 calc R . .
C12 C -0.24276(18) 0.81057(17) 0.5748(3) 0.0794(17) Uani 1 1 d . . .
H12A H -0.2536 0.7927 0.6215 0.095 Uiso 1 1 calc R . .
C13 C -0.18091(16) 0.81680(16) 0.5907(3) 0.0551(13) Uani 1 1 d . . .
C14 C -0.13735(17) 0.79211(15) 0.6785(3) 0.0604(14) Uani 1 1 d . . .
H14A H -0.1521 0.7762 0.7225 0.072 Uiso 1 1 calc R . .
C15 C 0.05717(16) 0.71170(15) 0.7006(3) 0.0677(15) Uani 1 1 d U A .
H15A H 0.0909 0.6962 0.7500 0.081 Uiso 1 1 calc R . .
C16 C 0.02447(18) 0.67584(16) 0.6196(3) 0.0776(14) Uani 1 1 d U . .
O6 O -0.0544(3) 0.5662(2) 0.3822(5) 0.136(3) Uani 0.610(3) 1 d PU A 1
H6A H -0.0875 0.5786 0.3453 0.204 Uiso 0.610(3) 1 calc PR A 1
C17 C 0.0534(3) 0.6246(3) 0.6089(6) 0.089(2) Uani 0.610(3) 1 d PU A 1
H17A H 0.0920 0.6157 0.6544 0.107 Uiso 0.610(3) 1 calc PR A 1
C18 C 0.0261(3) 0.5885(3) 0.5342(6) 0.091(2) Uani 0.610(3) 1 d PU A 1
H18A H 0.0440 0.5536 0.5320 0.110 Uiso 0.610(3) 1 calc PR A 1
C19 C -0.0288(4) 0.6036(3) 0.4606(7) 0.0945(19) Uani 0.610(3) 1 d PU A 1
C20 C -0.0590(4) 0.6522(3) 0.4721(6) 0.081(2) Uani 0.610(3) 1 d PU A 1
H20A H -0.0997 0.6580 0.4317 0.097 Uiso 0.610(3) 1 calc PR A 1
O6' O -0.0733(4) 0.5535(3) 0.4244(7) 0.113(4) Uani 0.390(3) 1 d PU A 2
H6'B H -0.1015 0.5628 0.3710 0.136 Uiso 0.390(3) 1 d PR A 2
C17' C 0.0382(5) 0.6139(5) 0.6410(10) 0.091(2) Uani 0.390(3) 1 d PU A 2
H17B H 0.0677 0.6031 0.7005 0.109 Uiso 0.390(3) 1 calc PR A 2
C18' C 0.0082(5) 0.5733(5) 0.5750(9) 0.093(2) Uani 0.390(3) 1 d PU A 2
H18B H 0.0195 0.5351 0.5834 0.112 Uiso 0.390(3) 1 calc PR A 2
C19' C -0.0418(6) 0.5932(5) 0.4918(11) 0.092(2) Uani 0.390(3) 1 d PU A 2
C20' C -0.0571(6) 0.6552(4) 0.4658(7) 0.082(2) Uani 0.390(3) 1 d PDU A 2
H20B H -0.0826 0.6673 0.4042 0.099 Uiso 0.390(3) 1 calc PR A 2
C21 C -0.02932(17) 0.69244(16) 0.5433(3) 0.0670(13) Uani 1 1 d DU A .
N4 N 0.14438(15) 0.81642(15) 0.2493(2) 0.0935(14) Uani 1 1 d D . .
O7 O 0.0858(2) 0.89008(17) 0.2485(3) 0.201(2) Uani 1 1 d D . .
C22 C 0.0971(2) 0.8497(2) 0.2057(4) 0.120(2) Uani 1 1 d D . .
H22A H 0.0719 0.8425 0.1415 0.144 Uiso 1 1 calc R . .
C23 C 0.1613(3) 0.7710(2) 0.1986(4) 0.172(3) Uani 1 1 d D . .
H23A H 0.1326 0.7696 0.1324 0.257 Uiso 1 1 calc R . .
H23B H 0.1609 0.7353 0.2297 0.257 Uiso 1 1 calc R . .
H23C H 0.2015 0.7780 0.2000 0.257 Uiso 1 1 calc R . .
C24 C 0.1814(3) 0.8308(3) 0.3480(4) 0.215(4) Uani 1 1 d D . .
H24A H 0.1592 0.8562 0.3729 0.323 Uiso 1 1 calc R . .
H24B H 0.2183 0.8489 0.3504 0.323 Uiso 1 1 calc R . .
H24C H 0.1915 0.7967 0.3865 0.323 Uiso 1 1 calc R . .
N5 N 0.11185(19) 0.72044(19) 0.4704(3) 0.157(2) Uani 1 1 d DU . .
O8 O 0.1759(2) 0.7389(2) 0.6191(4) 0.230(3) Uani 1 1 d DU . .
C25 C 0.1291(3) 0.7514(3) 0.5488(4) 0.180(3) Uani 1 1 d DU . .
H25A H 0.1061 0.7829 0.5519 0.216 Uiso 1 1 calc R . .
C26 C 0.0563(3) 0.7335(3) 0.3922(4) 0.192(4) Uani 1 1 d DU . .
H26A H 0.0457 0.7726 0.3968 0.289 Uiso 1 1 calc R . .
H26B H 0.0244 0.7091 0.3951 0.289 Uiso 1 1 calc R . .
H26C H 0.0611 0.7276 0.3319 0.289 Uiso 1 1 calc R . .
C27 C 0.1463(3) 0.6744(3) 0.4554(6) 0.268(4) Uani 1 1 d DU . .
H27A H 0.1607 0.6507 0.5123 0.403 Uiso 1 1 calc R . .
H27B H 0.1805 0.6890 0.4433 0.403 Uiso 1 1 calc R . .
H27C H 0.1208 0.6522 0.4007 0.403 Uiso 1 1 calc R . .
N6 N -0.2600(3) 1.0848(3) 0.3740(5) 0.130(3) Uani 0.50 1 d PDU B 1
O9 O -0.3352(3) 1.1056(3) 0.2303(4) 0.097(3) Uani 0.50 1 d PDU B 1
C28 C -0.3154(3) 1.0763(4) 0.3034(5) 0.123(4) Uani 0.50 1 d PDU B 1
H28A H -0.3396 1.0469 0.3107 0.148 Uiso 0.50 1 calc PR B 1
C29 C -0.2437(5) 1.0442(4) 0.4525(7) 0.174(6) Uani 0.50 1 d PDU B 1
H29A H -0.2798 1.0250 0.4512 0.261 Uiso 0.50 1 calc PR B 1
H29B H -0.2248 1.0638 0.5133 0.261 Uiso 0.50 1 calc PR B 1
H29C H -0.2156 1.0169 0.4454 0.261 Uiso 0.50 1 calc PR B 1
C30 C -0.2139(4) 1.1210(4) 0.3610(8) 0.164(6) Uani 0.50 1 d PDU B 1
H30A H -0.2332 1.1477 0.3095 0.246 Uiso 0.50 1 calc PR B 1
H30B H -0.1856 1.0979 0.3450 0.246 Uiso 0.50 1 calc PR B 1
H30C H -0.1922 1.1415 0.4201 0.246 Uiso 0.50 1 calc PR B 1
O9' O -0.3525(3) 1.0961(6) 0.2613(7) 0.081(4) Uani 0.25 1 d PDU C 2
C28' C -0.3114(3) 1.0900(8) 0.2303(7) 0.120(6) Uani 0.25 1 d PDU C 2
H28B H -0.3176 1.0875 0.1650 0.144 Uiso 0.25 1 calc PR C 2
N6' N -0.2564(3) 1.0874(5) 0.3040(6) 0.157(5) Uani 0.25 1 d PDU C 2
C29' C -0.2078(4) 1.0853(10) 0.2673(10) 0.237(12) Uani 0.25 1 d PDU C 2
H29D H -0.2169 1.0564 0.2182 0.356 Uiso 0.25 1 calc PR C 2
H29E H -0.1698 1.0764 0.3195 0.356 Uiso 0.25 1 calc PR C 2
H29F H -0.2045 1.1215 0.2399 0.356 Uiso 0.25 1 calc PR C 2
C30' C -0.2421(8) 1.1330(6) 0.3743(10) 0.161(9) Uani 0.25 1 d PDU C 2
H30D H -0.2732 1.1351 0.4008 0.242 Uiso 0.25 1 calc PR C 2
H30E H -0.2405 1.1684 0.3433 0.242 Uiso 0.25 1 calc PR C 2
H30F H -0.2033 1.1257 0.4255 0.242 Uiso 0.25 1 calc PR C 2
N7 N -0.27018(19) 0.9979(2) 0.1286(4) 0.165(3) Uani 0.347(4) 1 d PDU D 3
O10 O -0.2888(4) 0.9172(3) 0.2020(7) 0.120(4) Uani 0.347(4) 1 d PDU D 3
C31 C -0.2603(6) 0.9619(4) 0.2044(7) 0.138(5) Uani 0.347(4) 1 d PDU D 3
H31A H -0.2295 0.9716 0.2633 0.165 Uiso 0.347(4) 1 calc PR D 3
C32 C -0.3215(6) 0.9879(8) 0.0381(9) 0.225(9) Uani 0.347(4) 1 d PDU D 3
H32A H -0.3520 0.9659 0.0503 0.338 Uiso 0.347(4) 1 calc PR D 3
H32B H -0.3078 0.9675 -0.0056 0.338 Uiso 0.347(4) 1 calc PR D 3
H32C H -0.3386 1.0238 0.0095 0.338 Uiso 0.347(4) 1 calc PR D 3
C33 C -0.2135(3) 1.0217(6) 0.1304(10) 0.142(6) Uani 0.347(4) 1 d PDU D 3
H33A H -0.1833 1.0204 0.1955 0.213 Uiso 0.347(4) 1 calc PR D 3
H33B H -0.2200 1.0606 0.1088 0.213 Uiso 0.347(4) 1 calc PR D 3
H33C H -0.1996 1.0001 0.0883 0.213 Uiso 0.347(4) 1 calc PR D 3
N7' N -0.27018(19) 0.9979(2) 0.1286(4) 0.165(3) Uani 0.403(4) 1 d PDU D 4
O10' O -0.2774(4) 0.9432(3) 0.2365(5) 0.103(4) Uani 0.403(4) 1 d PDU D 4
C31' C -0.3041(4) 0.9578(4) 0.1512(6) 0.130(4) Uani 0.403(4) 1 d PDU D 4
H31B H -0.3415 0.9436 0.1090 0.156 Uiso 0.403(4) 1 calc PR D 4
C33' C -0.3071(8) 1.0316(6) 0.0464(11) 0.205(8) Uani 0.403(4) 1 d PDU D 4
H33D H -0.3451 1.0123 0.0123 0.308 Uiso 0.403(4) 1 calc PR D 4
H33E H -0.2857 1.0369 0.0038 0.308 Uiso 0.403(4) 1 calc PR D 4
H33F H -0.3151 1.0680 0.0684 0.308 Uiso 0.403(4) 1 calc PR D 4
C32' C -0.2178(4) 1.0337(5) 0.1769(9) 0.142(7) Uani 0.403(4) 1 d PD D 4
H32D H -0.1895 1.0140 0.2322 0.213 Uiso 0.403(4) 1 calc PR D 4
H32E H -0.2308 1.0682 0.1978 0.213 Uiso 0.403(4) 1 calc PR D 4
H32F H -0.1984 1.0427 0.1328 0.213 Uiso 0.403(4) 1 calc PR D 4
O11 O 0.0000 0.4838(5) 0.7500 0.203(5) Uiso 0.50 2 d SPDU . .
C34 C -0.0474(3) 0.5229(4) 0.6909(7) 0.195(5) Uiso 0.50 1 d PDU . .
H34A H -0.0316 0.5529 0.6622 0.234 Uiso 0.50 1 calc PR . .
H34B H -0.0705 0.5393 0.7261 0.234 Uiso 0.50 1 calc PR . .
C35 C -0.0823(6) 0.4794(6) 0.6196(9) 0.269(8) Uiso 0.50 1 d PDU . .
H35D H -0.1177 0.4968 0.5716 0.404 Uiso 0.50 1 calc PR . .
H35A H -0.0948 0.4497 0.6521 0.404 Uiso 0.50 1 calc PR . .
H35B H -0.0570 0.4636 0.5886 0.404 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'
Fe Fe1 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
O1 Fe1 O3 96.05(11) . .
O1 Fe1 O2 95.66(11) . .
O3 Fe1 O2 94.87(10) . .
O1 Fe1 N2 171.20(11) . .
O3 Fe1 N2 92.71(11) . .
O2 Fe1 N2 84.38(11) . .
O1 Fe1 N1 85.19(10) . .
O3 Fe1 N1 170.22(10) . .
O2 Fe1 N1 94.67(10) . .
N2 Fe1 N1 86.04(10) . .
O1 Fe1 N3 95.03(11) . .
O3 Fe1 N3 84.71(10) . .
O2 Fe1 N3 169.29(12) . .
N2 Fe1 N3 84.95(11) . .
N1 Fe1 N3 85.51(10) . .
C1 O1 Fe1 134.8(2) . .
C21 O3 Fe1 135.7(2) . .
C8 O2 Fe1 133.1(2) . .
C3 O4 H4B 123.0 . .
C10 O5 H5B 109.5 . .
C7 N1 N1 117.8(2) . 2_556
C7 N1 Fe1 124.8(2) . .
N1 N1 Fe1 117.35(14) 2_556 .
C15 N3 N2 116.2(3) . 2_556
C15 N3 Fe1 127.0(2) . .
N2 N3 Fe1 116.67(19) 2_556 .
C14 N2 N3 115.4(3) . 2_556
C14 N2 Fe1 127.3(3) . .
N3 N2 Fe1 116.7(2) 2_556 .
O1 C1 C2 120.3(3) . .
O1 C1 C6 122.0(4) . .
C2 C1 C6 117.7(3) . .
C3 C2 C1 120.8(4) . .
C3 C2 H2A 119.6 . .
C1 C2 H2A 119.6 . .
O4 C3 C2 121.0(4) . .
O4 C3 C4 118.8(4) . .
C2 C3 C4 120.2(4) . .
C5 C4 C3 119.4(4) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
C4 C5 C6 121.9(4) . .
C4 C5 H5A 119.1 . .
C6 C5 H5A 119.1 . .
C5 C6 C7 118.2(4) . .
C5 C6 C1 119.9(4) . .
C7 C6 C1 121.7(3) . .
N1 C7 C6 127.9(3) . .
N1 C7 H7A 116.1 . .
C6 C7 H7A 116.1 . .
O2 C8 C9 118.9(4) . .
O2 C8 C13 123.6(3) . .
C9 C8 C13 117.5(4) . .
C8 C9 C10 121.3(4) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
O5 C10 C11 117.8(4) . .
O5 C10 C9 122.1(4) . .
C11 C10 C9 120.1(4) . .
C12 C11 C10 119.7(4) . .
C12 C11 H11A 120.1 . .
C10 C11 H11A 120.1 . .
C11 C12 C13 121.0(5) . .
C11 C12 H12A 119.5 . .
C13 C12 H12A 119.5 . .
C8 C13 C12 120.3(4) . .
C8 C13 C14 122.9(4) . .
C12 C13 C14 116.8(4) . .
N2 C14 C13 123.9(4) . .
N2 C14 H14A 118.0 . .
C13 C14 H14A 118.0 . .
N3 C15 C16 125.0(3) . .
N3 C15 H15A 117.5 . .
C16 C15 H15A 117.5 . .
C21 C16 C17 118.1(5) . .
C21 C16 C15 123.5(3) . .
C17 C16 C15 117.6(4) . .
C21 C16 C17' 120.0(5) . .
C17 C16 C17' 29.4(7) . .
C15 C16 C17' 112.8(6) . .
C19 O6 H6A 109.5 . .
C19 O6 H6'B 105.7 . .
H6A O6 H6'B 41.2 . .
C18 C17 C16 121.5(6) . .
C18 C17 H17A 119.2 . .
C16 C17 H17A 119.2 . .
C17 C18 C19 120.0(7) . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C18 C19 C20 118.8(7) . .
C18 C19 O6 118.3(7) . .
C20 C19 O6 122.5(7) . .
C19 C20 C21 121.0(6) . .
C19 C20 H20A 119.5 . .
C21 C20 H20A 119.5 . .
C19' O6' H6'B 121.7 . .
C18' C17' C16 121.1(10) . .
C18' C17' H17B 119.5 . .
C16 C17' H17B 119.5 . .
C17' C18' C19' 115.4(11) . .
C17' C18' H18B 122.3 . .
C19' C18' H18B 122.3 . .
O6' C19' C18' 116.9(11) . .
O6' C19' C20' 117.3(10) . .
C18' C19' C20' 125.1(11) . .
C21 C20' C19' 113.5(9) . .
C21 C20' H20B 123.2 . .
C19' C20' H20B 123.2 . .
O3 C21 C20 118.4(4) . .
O3 C21 C20' 116.7(6) . .
C20 C21 C20' 5.6(8) . .
O3 C21 C16 123.7(4) . .
C20 C21 C16 117.9(4) . .
C20' C21 C16 119.5(6) . .
C22 N4 C24 116.0(5) . .
C22 N4 C23 122.1(4) . .
C24 N4 C23 121.7(4) . .
O7 C22 N4 121.1(5) . .
O7 C22 H22A 119.5 . .
N4 C22 H22A 119.5 . .
N4 C23 H23A 109.5 . .
N4 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N4 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N4 C24 H24A 109.5 . .
N4 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N4 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C25 N5 C26 119.4(5) . .
C25 N5 C27 124.3(5) . .
C26 N5 C27 116.3(5) . .
O8 C25 N5 120.1(6) . .
O8 C25 H25A 120.0 . .
N5 C25 H25A 120.0 . .
N5 C26 H26A 109.5 . .
N5 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N5 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N5 C27 H27A 109.5 . .
N5 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N5 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C28 N6 C29 114.5(7) . .
C28 N6 C30 122.6(7) . .
C29 N6 C30 120.9(7) . .
O9 C28 N6 122.8(8) . .
O9 C28 H28A 118.6 . .
N6 C28 H28A 118.6 . .
N6 C29 H29A 109.5 . .
N6 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N6 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N6 C30 H30A 109.5 . .
N6 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N6 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O9' C28' N6' 110.7(9) . .
O9' C28' H28B 124.6 . .
N6' C28' H28B 124.6 . .
C28' N6' C30' 116.4(10) . .
C28' N6' C29' 110.6(8) . .
C30' N6' C29' 107.5(10) . .
N6' C29' H29D 109.5 . .
N6' C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
N6' C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
N6' C30' H30D 109.5 . .
N6' C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
N6' C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
C31 N7 C33 111.3(8) . .
C31 N7 C32 119.4(9) . .
C33 N7 C32 121.4(10) . .
O10 C31 N7 125.8(9) . .
O10 C31 H31A 117.1 . .
N7 C31 H31A 117.1 . .
N7 C32 H32A 109.5 . .
N7 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N7 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N7 C33 H33A 109.5 . .
N7 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N7 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O10' C31' H31B 125.4 . .
H33D C33' H33E 109.5 . .
H33D C33' H33F 109.5 . .
H33E C33' H33F 109.5 . .
H32D C32' H32E 109.5 . .
H32D C32' H32F 109.5 . .
H32E C32' H32F 109.5 . .
C34 O11 C34 101.9(10) 2_556 .
O11 C34 C35 95.1(8) . .
O11 C34 H34A 112.7 . .
C35 C34 H34A 112.7 . .
O11 C34 H34B 112.7 . .
C35 C34 H34B 112.7 . .
H34A C34 H34B 110.2 . .
C34 C35 H35D 109.5 . .
C34 C35 H35A 109.5 . .
H35D C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35D C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.904(3) .
Fe1 O3 1.921(2) .
Fe1 O2 1.931(2) .
Fe1 N2 2.129(3) .
Fe1 N1 2.144(3) .
Fe1 N3 2.182(3) .
O1 C1 1.328(4) .
O3 C21 1.307(4) .
O2 C8 1.300(4) .
O4 C3 1.359(5) .
O4 H4B 0.8499 .
O5 C10 1.356(5) .
O5 H5B 0.8200 .
N1 C7 1.306(4) .
N1 N1 1.429(5) 2_556
N3 C15 1.285(4) .
N3 N2 1.430(4) 2_556
N2 C14 1.298(4) .
N2 N3 1.430(4) 2_556
C1 C2 1.379(5) .
C1 C6 1.418(5) .
C2 C3 1.368(5) .
C2 H2A 0.9300 .
C3 C4 1.396(5) .
C4 C5 1.333(6) .
C4 H4A 0.9300 .
C5 C6 1.362(5) .
C5 H5A 0.9300 .
C6 C7 1.412(5) .
C7 H7A 0.9300 .
C8 C9 1.392(5) .
C8 C13 1.395(5) .
C9 C10 1.394(5) .
C9 H9A 0.9300 .
C10 C11 1.373(6) .
C11 C12 1.358(5) .
C11 H11A 0.9300 .
C12 C13 1.399(5) .
C12 H12A 0.9300 .
C13 C14 1.442(5) .
C14 H14A 0.9300 .
C15 C16 1.432(5) .
C15 H15A 0.9300 .
C16 C21 1.400(5) .
C16 C17 1.423(8) .
C16 C17' 1.496(12) .
O6 C19 1.402(9) .
O6 H6A 0.8200 .
O6 H6'B 1.0665 .
C17 C18 1.350(10) .
C17 H17A 0.9300 .
C18 C19 1.387(10) .
C18 H18A 0.9300 .
C19 C20 1.392(11) .
C20 C21 1.392(8) .
C20 H20A 0.9300 .
O6' C19' 1.365(15) .
O6' H6'B 0.8500 .
C17' C18' 1.360(15) .
C17' H17B 0.9300 .
C18' C19' 1.427(16) .
C18' H18B 0.9300 .
C19' C20' 1.512(16) .
C20' C21 1.396(8) .
C20' H20B 0.9300 .
N4 C22 1.315(5) .
N4 C24 1.435(5) .
N4 C23 1.448(5) .
O7 C22 1.228(5) .
C22 H22A 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
N5 C25 1.303(6) .
N5 C26 1.417(6) .
N5 C27 1.422(6) .
O8 C25 1.234(6) .
C25 H25A 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
N6 C28 1.347(7) .
N6 C29 1.442(8) .
N6 C30 1.454(8) .
O9 C28 1.220(7) .
C28 H28A 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
O9' C28' 1.235(9) .
C28' N6' 1.346(8) .
C28' H28B 0.9300 .
N6' C30' 1.443(9) .
N6' C29' 1.453(9) .
C29' H29D 0.9600 .
C29' H29E 0.9600 .
C29' H29F 0.9600 .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
N7 C31 1.358(8) .
N7 C33 1.444(6) .
N7 C32 1.449(8) .
O10 C31 1.239(8) .
C31 H31A 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
O10' C31' 1.232(8) .
C31' H31B 0.9300 .
C33' H33D 0.9600 .
C33' H33E 0.9600 .
C33' H33F 0.9600 .
C32' H32D 0.9600 .
C32' H32E 0.9600 .
C32' H32F 0.9600 .
O11 C34 1.456(10) 2_556
O11 C34 1.456(10) .
C34 C35 1.478(12) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35D 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
