#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:53:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179941 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023689.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_7023689
loop_
_publ_author_name
'Saad, Fawaz A.'
'Knight, James C.'
'Kariuki, Benson M.'
'Amoroso, Angelo J.'
_publ_section_title
;
 Co-ordinative properties of a tripodal trisamide ligand with a capped
 octahedral preference.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14826
_journal_page_last               14835
_journal_paper_doi               10.1039/c3dt51791h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C35 H48 Br Cl Fe N8 O7'
_chemical_formula_sum            'C35 H48 Br Cl Fe N8 O7'
_chemical_formula_weight         864.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 117.050(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.730(5)
_cell_length_b                   40.995(5)
_cell_length_c                   11.101(5)
_cell_measurement_reflns_used    3636
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.29
_cell_volume                     4349(3)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.748
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7296
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0729P)²+21.8821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                3636
_reflns_number_total             4786
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt51791h.txt
_cod_data_source_block           aja0918
_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/m
_cod_database_code               7023689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
C1 C 0.9815(8) 0.1976(2) 0.1157(8) 0.030(2) Uani 1 1 d . . .
H1A H 0.9743 0.2207 0.1372 0.036 Uiso 1 1 calc R . .
H1B H 1.0464 0.1963 0.0749 0.036 Uiso 1 1 calc R . .
C2 C 1.0384(8) 0.1779(2) 0.2426(8) 0.030(2) Uani 1 1 d . . .
C3 C 1.1408(9) 0.1901(2) 0.3624(8) 0.031(2) Uani 1 1 d . . .
H3 H 1.1724 0.2119 0.3675 0.038 Uiso 1 1 calc R . .
C4 C 1.1963(9) 0.1705(3) 0.4731(8) 0.038(3) Uani 1 1 d . . .
H4 H 1.2680 0.1785 0.5560 0.046 Uiso 1 1 calc R . .
C5 C 1.1482(8) 0.1387(2) 0.4653(8) 0.034(2) Uani 1 1 d . . .
H5 H 1.1880 0.1243 0.5405 0.041 Uiso 1 1 calc R . .
C6 C 1.0385(8) 0.1289(2) 0.3418(8) 0.024(2) Uani 1 1 d . . .
C7 C 0.8698(8) 0.0823(2) 0.2377(8) 0.026(2) Uani 1 1 d . . .
C8 C 0.8305(9) 0.0491(2) 0.2691(8) 0.034(3) Uani 1 1 d . . .
C9 C 0.9571(9) 0.0253(2) 0.3151(9) 0.042(3) Uani 1 1 d . . .
H9A H 0.9904 0.0247 0.2462 0.063 Uiso 1 1 calc R . .
H9B H 0.9280 0.0034 0.3270 0.063 Uiso 1 1 calc R . .
H9C H 1.0327 0.0329 0.4010 0.063 Uiso 1 1 calc R . .
C10 C 0.7846(11) 0.0517(3) 0.3800(10) 0.055(3) Uani 1 1 d . . .
H10A H 0.8610 0.0609 0.4617 0.082 Uiso 1 1 calc R . .
H10B H 0.7608 0.0300 0.4002 0.082 Uiso 1 1 calc R . .
H10C H 0.7025 0.0659 0.3495 0.082 Uiso 1 1 calc R . .
C11 C 0.7123(9) 0.0353(2) 0.1405(9) 0.048(3) Uani 1 1 d . . .
H11A H 0.6289 0.0489 0.1130 0.072 Uiso 1 1 calc R . .
H11B H 0.6910 0.0130 0.1576 0.072 Uiso 1 1 calc R . .
H11C H 0.7409 0.0350 0.0684 0.072 Uiso 1 1 calc R . .
C12 C 0.7340(8) 0.1955(2) 0.0580(8) 0.029(2) Uani 1 1 d . . .
H12A H 0.7108 0.2188 0.0369 0.035 Uiso 1 1 calc R . .
H12B H 0.7698 0.1924 0.1567 0.035 Uiso 1 1 calc R . .
C13 C 0.6055(9) 0.1749(2) -0.0176(8) 0.029(2) Uani 1 1 d . . .
C14 C 0.4759(9) 0.1865(2) -0.0338(8) 0.034(2) Uani 1 1 d . . .
H14 H 0.4664 0.2072 -0.0001 0.041 Uiso 1 1 calc R . .
C15 C 0.3619(9) 0.1659(3) -0.1025(9) 0.040(3) Uani 1 1 d . . .
H15 H 0.2718 0.1726 -0.1156 0.048 Uiso 1 1 calc R . .
C16 C 0.3768(9) 0.1369(2) -0.1508(8) 0.034(2) Uani 1 1 d . . .
H16 H 0.2979 0.1232 -0.1984 0.040 Uiso 1 1 calc R . .
C17 C 0.5095(8) 0.1270(2) -0.1300(8) 0.029(2) Uani 1 1 d . . .
C18 C 0.6291(8) 0.0847(2) -0.2000(8) 0.027(2) Uani 1 1 d . . .
C19 C 0.6015(8) 0.0550(2) -0.2931(8) 0.030(2) Uani 1 1 d . . .
C20 C 0.7382(9) 0.0431(3) -0.2867(10) 0.043(3) Uani 1 1 d . . .
H20A H 0.8047 0.0383 -0.1926 0.064 Uiso 1 1 calc R . .
H20B H 0.7772 0.0600 -0.3222 0.064 Uiso 1 1 calc R . .
H20C H 0.7212 0.0232 -0.3411 0.064 Uiso 1 1 calc R . .
C21 C 0.5323(9) 0.0277(2) -0.2524(9) 0.043(3) Uani 1 1 d . . .
H21A H 0.5228 0.0084 -0.3080 0.065 Uiso 1 1 calc R . .
H21B H 0.4395 0.0348 -0.2663 0.065 Uiso 1 1 calc R . .
H21C H 0.5900 0.0223 -0.1568 0.065 Uiso 1 1 calc R . .
C22 C 0.5026(11) 0.0666(3) -0.4405(9) 0.059(3) Uani 1 1 d . . .
H22A H 0.5434 0.0857 -0.4621 0.088 Uiso 1 1 calc R . .
H22B H 0.4109 0.0723 -0.4473 0.088 Uiso 1 1 calc R . .
H22C H 0.4915 0.0490 -0.5043 0.088 Uiso 1 1 calc R . .
C23 C 0.8054(9) 0.1978(2) -0.1203(8) 0.039(3) Uani 1 1 d . . .
H23A H 0.8369 0.2208 -0.1140 0.047 Uiso 1 1 calc R . .
H23B H 0.7026 0.1974 -0.1759 0.047 Uiso 1 1 calc R . .
C24 C 0.8726(8) 0.1777(2) -0.1885(9) 0.031(2) Uani 1 1 d . . .
C25 C 0.8706(9) 0.1875(3) -0.3078(9) 0.040(3) Uani 1 1 d . . .
H25 H 0.8308 0.2079 -0.3475 0.048 Uiso 1 1 calc R . .
C26 C 0.9280(10) 0.1670(3) -0.3688(10) 0.046(3) Uani 1 1 d . . .
H26 H 0.9260 0.1728 -0.4525 0.055 Uiso 1 1 calc R . .
C27 C 0.9875(9) 0.1384(2) -0.3063(8) 0.037(3) Uani 1 1 d . . .
H27 H 1.0265 0.1239 -0.3469 0.045 Uiso 1 1 calc R . .
C28 C 0.9909(8) 0.1305(2) -0.1840(8) 0.022(2) Uani 1 1 d . . .
C29 C 1.0929(8) 0.0913(2) 0.0105(8) 0.026(2) Uani 1 1 d . . .
C30 C 1.2016(8) 0.0641(2) 0.0686(8) 0.027(2) Uani 1 1 d . . .
C31 C 1.3329(9) 0.0707(3) 0.0504(9) 0.050(3) Uani 1 1 d . . .
H31A H 1.3091 0.0694 -0.0458 0.075 Uiso 1 1 calc R . .
H31B H 1.4048 0.0545 0.1010 0.075 Uiso 1 1 calc R . .
H31C H 1.3686 0.0926 0.0843 0.075 Uiso 1 1 calc R . .
C32 C 1.2442(10) 0.0623(3) 0.2213(8) 0.046(3) Uani 1 1 d . . .
H32A H 1.2932 0.0824 0.2654 0.069 Uiso 1 1 calc R . .
H32B H 1.3062 0.0436 0.2611 0.069 Uiso 1 1 calc R . .
H32C H 1.1602 0.0599 0.2343 0.069 Uiso 1 1 calc R . .
C33 C 1.1308(10) 0.0325(2) 0.0000(10) 0.051(3) Uani 1 1 d . . .
H33A H 1.0465 0.0292 0.0117 0.077 Uiso 1 1 calc R . .
H33B H 1.1953 0.0142 0.0407 0.077 Uiso 1 1 calc R . .
H33C H 1.1049 0.0338 -0.0967 0.077 Uiso 1 1 calc R . .
Fe1 Fe 0.84958(11) 0.13139(3) 0.01709(11) 0.0249(4) Uani 1 1 d . . .
N1 N 0.8412(7) 0.18554(17) 0.0169(6) 0.0276(19) Uani 1 1 d . . .
N2 N 0.9846(7) 0.14768(18) 0.2316(6) 0.0274(18) Uani 1 1 d . . .
N3 N 0.9849(6) 0.09715(18) 0.3374(6) 0.0277(19) Uani 1 1 d . . .
H3A H 1.0326 0.0851 0.4096 0.033 Uiso 1 1 calc R . .
N4 N 0.6228(6) 0.14555(18) -0.0614(6) 0.0230(18) Uani 1 1 d . . .
N5 N 0.5212(7) 0.09727(18) -0.1852(7) 0.032(2) Uani 1 1 d . . .
H5A H 0.4463 0.0848 -0.2150 0.039 Uiso 1 1 calc R . .
N6 N 0.9305(7) 0.14905(18) -0.1266(6) 0.0257(18) Uani 1 1 d . . .
N7 N 1.0658(6) 0.10275(17) -0.1156(6) 0.0262(18) Uani 1 1 d . . .
H7 H 1.1004 0.0910 -0.1596 0.031 Uiso 1 1 calc R . .
O1 O 0.7977(5) 0.09561(15) 0.1276(5) 0.0325(16) Uani 1 1 d . . .
O2 O 0.7480(6) 0.09702(14) -0.1461(5) 0.0312(16) Uani 1 1 d . . .
O3 O 1.0313(6) 0.10188(15) 0.0717(5) 0.0331(16) Uani 1 1 d . . .
Br1 Br 0.17665(8) 0.06425(2) 0.66461(8) 0.0318(3) Uani 1 1 d . . .
Cl1 Cl 0.4877(3) 0.2500 0.6443(3) 0.0547(11) Uani 1 2 d SDU . .
O4 O 0.5041(12) 0.2378(3) 0.7714(7) 0.069(4) Uani 0.50 1 d PDU . .
O5 O 0.6084(7) 0.2434(3) 0.6258(9) 0.042(4) Uani 0.50 1 d PDU . .
O6 O 0.3606(8) 0.2409(3) 0.5307(9) 0.068(4) Uani 0.50 1 d PDU . .
O7 O 0.4810(12) 0.28569(12) 0.6561(12) 0.077(4) Uani 0.50 1 d PDU . .
Cl2 Cl 0.7914(3) 0.2500 0.3438(3) 0.0463(10) Uani 1 2 d SDU . .
O8 O 0.6577(6) 0.2572(3) 0.2319(7) 0.041(4) Uani 0.50 1 d PDU . .
O9 O 0.8982(7) 0.2500 0.3000(8) 0.053(3) Uani 1 2 d SDU . .
O10 O 0.7858(12) 0.21574(14) 0.3799(11) 0.067(4) Uani 0.50 1 d PDU . .
O11 O 0.8211(13) 0.2693(3) 0.4596(9) 0.090(5) Uani 0.50 1 d PDU . .
N8 N 0.135(3) 0.2500 0.924(2) 0.082(8) Uani 0.67 2 d SPD . .
C34 C 0.142(2) 0.2500 0.827(2) 0.048(7) Uani 0.67 2 d SPD . .
C35 C 0.155(2) 0.2500 0.703(2) 0.042(6) Uani 0.67 2 d SPD . .
H35A H 0.1395 0.2721 0.6659 0.063 Uiso 0.33 1 calc PR . .
H35B H 0.0854 0.2352 0.6380 0.063 Uiso 0.33 1 calc PR . .
H35C H 0.2491 0.2427 0.7225 0.063 Uiso 0.33 1 calc PR . .
N9 N 0.316(4) 0.1494(8) 0.182(3) 0.068(8) Uani 0.33 1 d PDU A 1
C36 C 0.395(3) 0.1656(9) 0.260(3) 0.061(7) Uani 0.33 1 d PDU A 1
C37 C 0.501(3) 0.1865(9) 0.358(3) 0.068(8) Uani 0.33 1 d PDU A 1
H37A H 0.5388 0.2008 0.3117 0.102 Uiso 0.33 1 calc PR A 1
H37B H 0.5761 0.1731 0.4245 0.102 Uiso 0.33 1 calc PR A 1
H37C H 0.4591 0.1998 0.4034 0.102 Uiso 0.33 1 calc PR A 1
N9A N 0.282(3) 0.1594(7) 0.147(3) 0.061(7) Uani 0.33 1 d PDU B 2
C36A C 0.337(4) 0.1821(8) 0.200(4) 0.065(7) Uani 0.33 1 d PDU B 2
C37A C 0.390(4) 0.2137(9) 0.259(4) 0.084(9) Uani 0.33 1 d PDU B 2
H37D H 0.3306 0.2308 0.1991 0.125 Uiso 0.33 1 calc PR B 2
H37E H 0.4860 0.2164 0.2724 0.125 Uiso 0.33 1 calc PR B 2
H37F H 0.3887 0.2152 0.3469 0.125 Uiso 0.33 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 111.1(7) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
N2 C2 C3 122.7(8) . .
N2 C2 C1 115.8(7) . .
C3 C2 C1 121.5(8) . .
C4 C3 C2 119.3(9) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 120.0(8) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 117.1(8) . .
C4 C5 H5 121.5 . .
C6 C5 H5 121.5 . .
N2 C6 C5 123.4(8) . .
N2 C6 N3 120.0(7) . .
C5 C6 N3 116.6(7) . .
O1 C7 N3 122.0(8) . .
O1 C7 C8 120.7(7) . .
N3 C7 C8 117.3(7) . .
C7 C8 C11 108.6(7) . .
C7 C8 C10 110.4(8) . .
C11 C8 C10 110.2(8) . .
C7 C8 C9 110.2(8) . .
C11 C8 C9 107.8(8) . .
C10 C8 C9 109.5(8) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 C13 108.6(7) . .
N1 C12 H12A 110.0 . .
C13 C12 H12A 110.0 . .
N1 C12 H12B 110.0 . .
C13 C12 H12B 110.0 . .
H12A C12 H12B 108.4 . .
N4 C13 C14 123.5(8) . .
N4 C13 C12 117.5(8) . .
C14 C13 C12 119.0(9) . .
C15 C14 C13 115.9(9) . .
C15 C14 H14 122.1 . .
C13 C14 H14 122.1 . .
C16 C15 C14 121.4(9) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 119.2(9) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
N4 C17 N5 120.4(8) . .
N4 C17 C16 121.6(9) . .
N5 C17 C16 118.0(8) . .
O2 C18 N5 122.6(8) . .
O2 C18 C19 119.2(8) . .
N5 C18 C19 118.2(7) . .
C20 C19 C21 109.9(8) . .
C20 C19 C18 109.7(7) . .
C21 C19 C18 110.8(8) . .
C20 C19 C22 109.2(8) . .
C21 C19 C22 110.1(7) . .
C18 C19 C22 107.1(7) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N1 C23 C24 111.8(7) . .
N1 C23 H23A 109.3 . .
C24 C23 H23A 109.3 . .
N1 C23 H23B 109.3 . .
C24 C23 H23B 109.3 . .
H23A C23 H23B 107.9 . .
N6 C24 C25 122.9(9) . .
N6 C24 C23 115.7(8) . .
C25 C24 C23 121.4(8) . .
C24 C25 C26 118.5(9) . .
C24 C25 H25 120.8 . .
C26 C25 H25 120.8 . .
C27 C26 C25 118.8(9) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C26 C27 C28 119.8(9) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
N6 C28 C27 122.4(8) . .
N6 C28 N7 119.2(7) . .
C27 C28 N7 118.3(8) . .
O3 C29 N7 121.8(8) . .
O3 C29 C30 121.7(8) . .
N7 C29 C30 116.5(8) . .
C33 C30 C29 107.4(6) . .
C33 C30 C31 111.4(8) . .
C29 C30 C31 112.6(8) . .
C33 C30 C32 110.0(8) . .
C29 C30 C32 106.6(7) . .
C31 C30 C32 108.8(7) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O3 Fe1 O1 83.7(2) . .
O3 Fe1 O2 85.2(2) . .
O1 Fe1 O2 82.6(2) . .
O3 Fe1 N1 126.7(2) . .
O1 Fe1 N1 131.6(3) . .
O2 Fe1 N1 130.3(2) . .
O3 Fe1 N2 78.6(2) . .
O1 Fe1 N2 78.9(2) . .
O2 Fe1 N2 156.5(2) . .
N1 Fe1 N2 73.2(2) . .
O3 Fe1 N6 77.7(2) . .
O1 Fe1 N6 155.4(3) . .
O2 Fe1 N6 79.9(2) . .
N1 Fe1 N6 73.0(3) . .
N2 Fe1 N6 112.5(2) . .
O3 Fe1 N4 160.2(3) . .
O1 Fe1 N4 83.2(2) . .
O2 Fe1 N4 78.4(2) . .
N1 Fe1 N4 72.9(2) . .
N2 Fe1 N4 113.2(3) . .
N6 Fe1 N4 109.8(2) . .
C12 N1 C23 110.5(6) . .
C12 N1 C1 110.5(7) . .
C23 N1 C1 110.4(7) . .
C12 N1 Fe1 108.2(5) . .
C23 N1 Fe1 109.4(5) . .
C1 N1 Fe1 107.7(5) . .
C6 N2 C2 117.3(7) . .
C6 N2 Fe1 126.8(6) . .
C2 N2 Fe1 114.3(5) . .
C7 N3 C6 129.8(7) . .
C7 N3 H3A 115.1 . .
C6 N3 H3A 115.1 . .
C17 N4 C13 118.4(8) . .
C17 N4 Fe1 127.9(6) . .
C13 N4 Fe1 113.2(5) . .
C18 N5 C17 130.0(7) . .
C18 N5 H5A 115.0 . .
C17 N5 H5A 115.0 . .
C28 N6 C24 117.4(7) . .
C28 N6 Fe1 125.6(6) . .
C24 N6 Fe1 113.6(6) . .
C29 N7 C28 129.2(8) . .
C29 N7 H7 115.4 . .
C28 N7 H7 115.4 . .
C7 O1 Fe1 131.3(5) . .
C18 O2 Fe1 133.2(6) . .
C29 O3 Fe1 134.2(5) . .
O6 Cl1 O6 30.4(9) . 4_565
O6 Cl1 O5 119.3(6) . 4_565
O6 Cl1 O5 112.9(6) 4_565 4_565
O6 Cl1 O5 112.9(6) . .
O6 Cl1 O5 119.3(6) 4_565 .
O5 Cl1 O5 21.9(11) 4_565 .
O6 Cl1 O4 127.2(6) . 4_565
O6 Cl1 O4 115.0(6) 4_565 4_565
O5 Cl1 O4 111.3(5) 4_565 4_565
O5 Cl1 O4 119.7(6) . 4_565
O6 Cl1 O4 115.0(6) . .
O6 Cl1 O4 127.2(6) 4_565 .
O5 Cl1 O4 119.7(6) 4_565 .
O5 Cl1 O4 111.3(5) . .
O4 Cl1 O4 40.8(9) 4_565 .
O6 Cl1 O7 105.9(5) . .
O6 Cl1 O7 75.7(7) 4_565 .
O5 Cl1 O7 84.7(9) 4_565 .
O5 Cl1 O7 106.6(6) . .
O4 Cl1 O7 63.6(8) 4_565 .
O4 Cl1 O7 104.3(6) . .
O6 Cl1 O7 75.7(7) . 4_565
O6 Cl1 O7 105.9(5) 4_565 4_565
O5 Cl1 O7 106.6(6) 4_565 4_565
O5 Cl1 O7 84.7(9) . 4_565
O4 Cl1 O7 104.3(6) 4_565 4_565
O4 Cl1 O7 63.6(8) . 4_565
O7 Cl1 O7 166.3(10) . 4_565
O4 O4 Cl1 69.6(5) 4_565 .
O4 O4 O7 129.1(4) 4_565 4_565
Cl1 O4 O7 59.6(4) . 4_565
O5 O5 Cl1 79.0(6) 4_565 .
O6 O6 Cl1 74.8(5) 4_565 .
O6 O6 O7 127.8(3) 4_565 4_565
Cl1 O6 O7 53.4(4) . 4_565
Cl1 O7 O4 56.8(4) . 4_565
Cl1 O7 O6 50.9(4) . 4_565
O4 O7 O6 93.0(7) 4_565 4_565
O11 Cl2 O11 67.9(10) . 4_565
O11 Cl2 O9 115.0(6) . .
O11 Cl2 O9 115.0(6) 4_565 .
O11 Cl2 O8 113.3(6) . .
O11 Cl2 O8 128.5(7) 4_565 .
O9 Cl2 O8 110.1(5) . .
O11 Cl2 O8 128.5(7) . 4_565
O11 Cl2 O8 113.3(6) 4_565 4_565
O9 Cl2 O8 110.1(5) . 4_565
O8 Cl2 O8 23.6(10) . 4_565
O11 Cl2 O10 40.5(7) . 4_565
O11 Cl2 O10 107.9(6) 4_565 4_565
O9 Cl2 O10 103.3(5) . 4_565
O8 Cl2 O10 83.8(7) . 4_565
O8 Cl2 O10 106.4(5) 4_565 4_565
O11 Cl2 O10 107.9(6) . .
O11 Cl2 O10 40.5(7) 4_565 .
O9 Cl2 O10 103.3(5) . .
O8 Cl2 O10 106.4(5) . .
O8 Cl2 O10 83.8(7) 4_565 .
O10 Cl2 O10 145.9(9) 4_565 .
O8 O8 Cl2 78.2(5) 4_565 .
O11 O10 Cl2 66.9(5) 4_565 .
O10 O11 Cl2 72.6(5) 4_565 .
O10 O11 O11 127.9(5) 4_565 4_565
Cl2 O11 O11 56.1(5) . 4_565
N8 C34 C35 178(3) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N9 C36 C37 178(5) . .
N9A C36A C37A 172(4) . .
C36A C37A H37D 109.5 . .
C36A C37A H37E 109.5 . .
H37D C37A H37E 109.5 . .
C36A C37A H37F 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.486(10) .
C1 C2 1.491(11) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.350(11) .
C2 C3 1.376(11) .
C3 C4 1.359(12) .
C3 H3 0.9500 .
C4 C5 1.388(12) .
C4 H4 0.9500 .
C5 C6 1.400(11) .
C5 H5 0.9500 .
C6 N2 1.336(10) .
C6 N3 1.413(10) .
C7 O1 1.237(9) .
C7 N3 1.370(10) .
C7 C8 1.512(13) .
C8 C11 1.523(11) .
C8 C10 1.524(13) .
C8 C9 1.557(13) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N1 1.475(11) .
C12 C13 1.505(12) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N4 1.343(11) .
C13 C14 1.401(12) .
C14 C15 1.394(13) .
C14 H14 0.9500 .
C15 C16 1.345(12) .
C15 H15 0.9500 .
C16 C17 1.395(12) .
C16 H16 0.9500 .
C17 N4 1.340(11) .
C17 N5 1.395(11) .
C18 O2 1.243(9) .
C18 N5 1.344(11) .
C18 C19 1.536(12) .
C19 C20 1.517(12) .
C19 C21 1.521(13) .
C19 C22 1.565(12) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 N1 1.480(11) .
C23 C24 1.507(13) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N6 1.359(10) .
C24 C25 1.375(12) .
C25 C26 1.387(13) .
C25 H25 0.9500 .
C26 C27 1.365(13) .
C26 H26 0.9500 .
C27 C28 1.379(12) .
C27 H27 0.9500 .
C28 N6 1.333(11) .
C28 N7 1.402(10) .
C29 O3 1.223(10) .
C29 N7 1.376(11) .
C29 C30 1.529(11) .
C30 C33 1.518(12) .
C30 C31 1.537(12) .
C30 C32 1.543(11) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
Fe1 O3 2.135(6) .
Fe1 O1 2.142(6) .
Fe1 O2 2.159(6) .
Fe1 N1 2.222(7) .
Fe1 N2 2.253(6) .
Fe1 N6 2.255(7) .
Fe1 N4 2.255(6) .
N3 H3A 0.8800 .
N5 H5A 0.8800 .
N7 H7 0.8800 .
Cl1 O6 1.423(5) .
Cl1 O6 1.423(4) 4_565
Cl1 O5 1.427(5) 4_565
Cl1 O5 1.427(5) .
Cl1 O4 1.430(5) 4_565
Cl1 O4 1.430(5) .
Cl1 O7 1.474(5) .
Cl1 O7 1.474(5) 4_565
O4 O4 1.00(2) 4_565
O4 O7 1.531(17) 4_565
O5 O5 0.54(3) 4_565
O6 O6 0.75(2) 4_565
O6 O7 1.777(15) 4_565
O7 O4 1.531(17) 4_565
O7 O6 1.777(15) 4_565
Cl2 O11 1.416(5) .
Cl2 O11 1.416(5) 4_565
Cl2 O9 1.434(4) .
Cl2 O8 1.438(4) .
Cl2 O8 1.438(4) 4_565
Cl2 O10 1.469(5) 4_565
Cl2 O10 1.469(5) .
O8 O8 0.59(2) 4_565
O10 O11 1.000(17) 4_565
O11 O10 1.000(17) 4_565
O11 O11 1.58(2) 4_565
N8 C34 1.112(19) .
C34 C35 1.44(2) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
N9 C36 1.11(2) .
C36 C37 1.44(2) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
N9A C36A 1.11(2) .
C36A C37A 1.45(2) .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 0.9800 .
