#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514471.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_1514471
loop_
_publ_author_name
'Wise, Matthew D.'
'Ruggi, Albert'
'Pascu, Mirela'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Clathrochelate-based bipyridyl ligands of nanoscale dimensions:
 easy-to-access building blocks for supramolecular chemistry
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1658
_journal_paper_doi               10.1039/c3sc50155h
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C52 H62 B4 Fe2 N14 O12, 4(C H2 Cl2), 2(Cl)'
_chemical_formula_sum            'C56 H70 B4 Cl10 Fe2 N14 O12'
_chemical_formula_weight         1640.70
_chemical_name_systematic
;
?
;
_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                97.163(18)
_cell_angle_beta                 98.93(2)
_cell_angle_gamma                93.02(2)
_cell_formula_units_Z            1
_cell_length_a                   10.235(5)
_cell_length_b                   10.862(4)
_cell_length_c                   16.008(6)
_cell_measurement_reflns_used    523
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1739.6(13)
_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_collection
'marmux - Micro-beam system, marresearch, 2010'
_computing_data_reduction        'automar, marresearch, 2010'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       'π 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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12176
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0903P)²+1.4142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2018
_reflns_number_gt                5047
_reflns_number_total             7357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50155h.txt
_cod_data_source_block           mdw1-86f3
_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 
;
_cod_original_cell_volume        1739.6(12)
_cod_database_code               1514471
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 0.32099(6) 0.27829(6) 0.28707(4) 0.02832(18) Uani 1 1 d . . .
O1 O 0.5752(3) 0.3837(3) 0.2584(2) 0.0360(7) Uani 1 1 d . . .
O2 O 0.4247(3) 0.2918(3) 0.12820(19) 0.0345(7) Uani 1 1 d . . .
O3 O 0.3819(3) 0.4936(3) 0.2037(2) 0.0352(7) Uani 1 1 d . . .
O4 O 0.0705(3) 0.2250(3) 0.34486(19) 0.0326(7) Uani 1 1 d . . .
O5 O 0.2123(3) 0.0501(3) 0.33477(19) 0.0339(7) Uani 1 1 d . . .
O6 O 0.2668(3) 0.2213(3) 0.45234(19) 0.0350(7) Uani 1 1 d . . .
N1 N 0.5039(4) 0.3367(3) 0.3145(2) 0.0332(8) Uani 1 1 d . . .
N2 N 0.3604(4) 0.2194(3) 0.1763(2) 0.0313(8) Uani 1 1 d . . .
N3 N 0.2925(4) 0.4338(3) 0.2453(2) 0.0334(8) Uani 1 1 d . . .
N4 N 0.1415(3) 0.3000(3) 0.3017(2) 0.0299(8) Uani 1 1 d . . .
N5 N 0.2752(3) 0.1048(3) 0.2781(2) 0.0312(8) Uani 1 1 d . . .
N6 N 0.3549(4) 0.2743(3) 0.4077(2) 0.0322(8) Uani 1 1 d . . .
N7 N 0.7412(4) 0.5889(4) 0.0294(2) 0.0381(9) Uani 1 1 d . . .
H7 H 0.7932 0.6246 -0.0009 0.046 Uiso 1 1 calc R . .
B1 B 0.4853(5) 0.4101(5) 0.1809(3) 0.0322(10) Uani 1 1 d . . .
B2 B 0.1567(5) 0.1428(5) 0.3938(3) 0.0293(10) Uani 1 1 d . . .
C1 C 0.5623(4) 0.3472(4) 0.3940(3) 0.0319(9) Uani 1 1 d . . .
C2 C 0.7032(4) 0.3960(5) 0.4268(3) 0.0401(11) Uani 1 1 d . . .
H2A H 0.7195 0.4775 0.4073 0.048 Uiso 1 1 calc R . .
H2B H 0.7638 0.3379 0.4031 0.048 Uiso 1 1 calc R . .
C3 C 0.7325(5) 0.4106(5) 0.5232(3) 0.0472(12) Uani 1 1 d . . .
H3A H 0.6953 0.4873 0.5467 0.057 Uiso 1 1 calc R . .
H3B H 0.8297 0.4195 0.5421 0.057 Uiso 1 1 calc R . .
C4 C 0.6740(5) 0.3002(5) 0.5576(3) 0.0478(12) Uani 1 1 d . . .
H4A H 0.7040 0.3087 0.6200 0.057 Uiso 1 1 calc R . .
H4B H 0.7079 0.2233 0.5316 0.057 Uiso 1 1 calc R . .
C5 C 0.5226(5) 0.2879(5) 0.5395(3) 0.0417(11) Uani 1 1 d . . .
H5A H 0.4898 0.2054 0.5511 0.050 Uiso 1 1 calc R . .
H5B H 0.4873 0.3526 0.5773 0.050 Uiso 1 1 calc R . .
C6 C 0.4757(4) 0.3025(4) 0.4480(3) 0.0325(9) Uani 1 1 d . . .
C7 C 0.3487(4) 0.0998(4) 0.1510(3) 0.0324(9) Uani 1 1 d . . .
C8 C 0.3957(5) 0.0355(4) 0.0748(3) 0.0380(10) Uani 1 1 d . . .
H8A H 0.4851 0.0716 0.0711 0.046 Uiso 1 1 calc R . .
H8B H 0.3350 0.0479 0.0225 0.046 Uiso 1 1 calc R . .
C9 C 0.4008(6) -0.1040(5) 0.0807(4) 0.0507(13) Uani 1 1 d . . .
H9A H 0.4146 -0.1477 0.0251 0.061 Uiso 1 1 calc R . .
H9B H 0.4773 -0.1169 0.1240 0.061 Uiso 1 1 calc R . .
C10 C 0.2779(6) -0.1585(5) 0.1039(4) 0.0496(13) Uani 1 1 d . . .
H10A H 0.2824 -0.2497 0.1012 0.059 Uiso 1 1 calc R . .
H10B H 0.2011 -0.1427 0.0618 0.059 Uiso 1 1 calc R . .
C11 C 0.2566(5) -0.1047(4) 0.1935(3) 0.0362(10) Uani 1 1 d . . .
H11A H 0.1631 -0.1230 0.1996 0.043 Uiso 1 1 calc R . .
H11B H 0.3136 -0.1445 0.2366 0.043 Uiso 1 1 calc R . .
C12 C 0.2891(4) 0.0328(4) 0.2089(3) 0.0311(9) Uani 1 1 d . . .
C13 C 0.1775(4) 0.4779(4) 0.2439(3) 0.0286(8) Uani 1 1 d . A .
C14 C 0.1330(5) 0.5910(4) 0.2066(3) 0.0363(10) Uani 1 1 d . . .
H14A H 0.0987 0.5689 0.1449 0.044 Uiso 0.49(3) 1 calc PR A 1
H14B H 0.2088 0.6539 0.2132 0.044 Uiso 0.49(3) 1 calc PR A 1
H14C H 0.1462 0.5831 0.1462 0.044 Uiso 0.51(3) 1 calc PR A 2
H14D H 0.1885 0.6650 0.2377 0.044 Uiso 0.51(3) 1 calc PR A 2
C15A C 0.0208(14) 0.6462(13) 0.2539(12) 0.037(3) Uani 0.49(3) 1 d P A 1
H15A H 0.0579 0.6776 0.3141 0.045 Uiso 0.49(3) 1 calc PR A 1
H15B H -0.0154 0.7165 0.2261 0.045 Uiso 0.49(3) 1 calc PR A 1
C16A C -0.0899(14) 0.5438(15) 0.2501(13) 0.042(3) Uani 0.49(3) 1 d P A 1
H16A H -0.1656 0.5803 0.2733 0.051 Uiso 0.49(3) 1 calc PR A 1
H16B H -0.1213 0.5079 0.1899 0.051 Uiso 0.49(3) 1 calc PR A 1
C15B C -0.0101(13) 0.6101(15) 0.2110(14) 0.047(4) Uani 0.51(3) 1 d P A 2
H15C H -0.0255 0.6983 0.2059 0.056 Uiso 0.51(3) 1 calc PR A 2
H15D H -0.0657 0.5585 0.1616 0.056 Uiso 0.51(3) 1 calc PR A 2
C16B C -0.0532(18) 0.5788(15) 0.2898(15) 0.048(4) Uani 0.51(3) 1 d P A 2
H16C H -0.1468 0.5983 0.2890 0.058 Uiso 0.51(3) 1 calc PR A 2
H16D H 0.0010 0.6314 0.3394 0.058 Uiso 0.51(3) 1 calc PR A 2
C17 C -0.0410(4) 0.4417(4) 0.3011(3) 0.0360(10) Uani 1 1 d . . .
H17A H -0.0336 0.4719 0.3627 0.043 Uiso 0.49(3) 1 calc PR A 1
H17B H -0.1068 0.3690 0.2873 0.043 Uiso 0.49(3) 1 calc PR A 1
H17C H -0.0506 0.4297 0.3602 0.043 Uiso 0.51(3) 1 calc PR A 2
H17D H -0.1128 0.3898 0.2617 0.043 Uiso 0.51(3) 1 calc PR A 2
C18 C 0.0899(4) 0.4018(4) 0.2832(3) 0.0293(9) Uani 1 1 d . A .
C19 C 0.5750(4) 0.4776(4) 0.1237(3) 0.0330(9) Uani 1 1 d . . .
C20 C 0.5715(5) 0.6023(4) 0.1133(3) 0.0381(10) Uani 1 1 d . . .
H20 H 0.5098 0.6513 0.1383 0.046 Uiso 1 1 calc R . .
C21 C 0.6567(5) 0.6558(5) 0.0669(3) 0.0438(12) Uani 1 1 d . . .
H21 H 0.6547 0.7419 0.0618 0.053 Uiso 1 1 calc R . .
C22 C 0.7491(5) 0.4693(5) 0.0368(3) 0.0412(11) Uani 1 1 d . . .
H22 H 0.8112 0.4235 0.0098 0.049 Uiso 1 1 calc R . .
C23 C 0.6683(5) 0.4108(5) 0.0833(3) 0.0408(11) Uani 1 1 d . . .
H23 H 0.6751 0.3250 0.0882 0.049 Uiso 1 1 calc R . .
C24 C 0.0713(4) 0.0678(4) 0.4483(3) 0.0299(9) Uani 1 1 d . . .
C25 C 0.0084(4) 0.1278(4) 0.5113(3) 0.0339(9) Uani 1 1 d . . .
H25 H 0.0130 0.2162 0.5201 0.041 Uiso 1 1 calc R . .
C26 C 0.0609(4) -0.0620(4) 0.4382(3) 0.0334(9) Uani 1 1 d . . .
H26 H 0.1022 -0.1066 0.3958 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.95880(13) 0.68766(13) -0.05256(9) 0.0507(3) Uani 1 1 d . . .
C27 C 0.9195(6) 0.0770(6) 0.1633(4) 0.0588(15) Uani 1 1 d . . .
H27A H 0.9625 0.1454 0.1394 0.071 Uiso 1 1 calc R . .
H27B H 0.9740 0.0680 0.2187 0.071 Uiso 1 1 calc R . .
Cl2 Cl 0.91523(16) -0.06276(15) 0.09298(11) 0.0652(4) Uani 1 1 d . . .
Cl3 Cl 0.75951(18) 0.11700(17) 0.18076(13) 0.0740(5) Uani 1 1 d . . .
C28 C 0.7098(6) -0.0521(6) 0.3638(4) 0.0644(16) Uani 1 1 d . . .
H28A H 0.7366 -0.0768 0.4211 0.077 Uiso 1 1 calc R . .
H28B H 0.7809 0.0064 0.3531 0.077 Uiso 1 1 calc R . .
Cl4 Cl 0.56457(17) 0.02203(16) 0.36197(13) 0.0747(5) Uani 1 1 d . . .
Cl5 Cl 0.6924(3) -0.1834(2) 0.28769(13) 0.0988(8) Uani 1 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 0.0033 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'
B B 0.0013 0.0007 '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
N5 Fe1 N4 86.21(15) .
N5 Fe1 N1 118.74(16) .
N4 Fe1 N1 148.79(16) .
N5 Fe1 N3 149.14(16) .
N4 Fe1 N3 78.39(15) .
N1 Fe1 N3 86.09(16) .
N5 Fe1 N6 85.63(15) .
N4 Fe1 N6 85.64(15) .
N1 Fe1 N6 78.51(15) .
N3 Fe1 N6 119.18(16) .
N5 Fe1 N2 78.18(15) .
N4 Fe1 N2 119.82(16) .
N1 Fe1 N2 85.59(15) .
N3 Fe1 N2 86.49(15) .
N6 Fe1 N2 148.27(16) .
N1 O1 B1 110.8(3) .
N2 O2 B1 110.7(3) .
N3 O3 B1 111.1(3) .
N4 O4 B2 112.3(3) .
N5 O5 B2 112.3(3) .
N6 O6 B2 111.7(3) .
C1 N1 O1 116.4(4) .
C1 N1 Fe1 118.8(3) .
O1 N1 Fe1 124.2(3) .
C7 N2 O2 116.3(3) .
C7 N2 Fe1 118.5(3) .
O2 N2 Fe1 123.9(3) .
C13 N3 O3 116.8(4) .
C13 N3 Fe1 119.1(3) .
O3 N3 Fe1 123.4(3) .
C18 N4 O4 116.6(3) .
C18 N4 Fe1 118.7(3) .
O4 N4 Fe1 123.7(2) .
C12 N5 O5 115.9(4) .
C12 N5 Fe1 119.2(3) .
O5 N5 Fe1 124.4(3) .
C6 N6 O6 116.7(4) .
C6 N6 Fe1 118.2(3) .
O6 N6 Fe1 123.9(3) .
C22 N7 C21 121.3(4) .
C22 N7 H7 119.4 .
C21 N7 H7 119.4 .
O3 B1 O1 111.5(4) .
O3 B1 O2 111.4(4) .
O1 B1 O2 110.7(4) .
O3 B1 C19 108.9(4) .
O1 B1 C19 107.3(3) .
O2 B1 C19 106.8(4) .
O5 B2 O4 110.7(3) .
O5 B2 O6 110.1(4) .
O4 B2 O6 109.2(4) .
O5 B2 C24 107.6(3) .
O4 B2 C24 109.7(3) .
O6 B2 C24 109.6(3) .
N1 C1 C6 111.6(4) .
N1 C1 C2 125.6(4) .
C6 C1 C2 122.8(4) .
C1 C2 C3 111.3(4) .
C1 C2 H2A 109.4 .
C3 C2 H2A 109.4 .
C1 C2 H2B 109.4 .
C3 C2 H2B 109.4 .
H2A C2 H2B 108.0 .
C2 C3 C4 111.5(4) .
C2 C3 H3A 109.3 .
C4 C3 H3A 109.3 .
C2 C3 H3B 109.3 .
C4 C3 H3B 109.3 .
H3A C3 H3B 108.0 .
C3 C4 C5 112.8(4) .
C3 C4 H4A 109.0 .
C5 C4 H4A 109.0 .
C3 C4 H4B 109.0 .
C5 C4 H4B 109.0 .
H4A C4 H4B 107.8 .
C6 C5 C4 109.5(4) .
C6 C5 H5A 109.8 .
C4 C5 H5A 109.8 .
C6 C5 H5B 109.8 .
C4 C5 H5B 109.8 .
H5A C5 H5B 108.2 .
N6 C6 C1 112.4(4) .
N6 C6 C5 124.9(4) .
C1 C6 C5 122.7(4) .
N2 C7 C12 111.6(4) .
N2 C7 C8 126.2(4) .
C12 C7 C8 122.1(4) .
C7 C8 C9 110.2(4) .
C7 C8 H8A 109.6 .
C9 C8 H8A 109.6 .
C7 C8 H8B 109.6 .
C9 C8 H8B 109.6 .
H8A C8 H8B 108.1 .
C10 C9 C8 112.3(5) .
C10 C9 H9A 109.1 .
C8 C9 H9A 109.1 .
C10 C9 H9B 109.1 .
C8 C9 H9B 109.1 .
H9A C9 H9B 107.9 .
C9 C10 C11 112.4(4) .
C9 C10 H10A 109.1 .
C11 C10 H10A 109.1 .
C9 C10 H10B 109.1 .
C11 C10 H10B 109.1 .
H10A C10 H10B 107.9 .
C12 C11 C10 110.8(4) .
C12 C11 H11A 109.5 .
C10 C11 H11A 109.5 .
C12 C11 H11B 109.5 .
C10 C11 H11B 109.5 .
H11A C11 H11B 108.1 .
N5 C12 C7 112.0(4) .
N5 C12 C11 124.7(4) .
C7 C12 C11 123.2(4) .
N3 C13 C18 111.5(4) .
N3 C13 C14 126.7(4) .
C18 C13 C14 121.7(4) .
C13 C14 C15B 112.4(5) .
C13 C14 C15A 109.1(5) .
C13 C14 H14A 109.9 .
C15B C14 H14A 82.7 .
C15A C14 H14A 109.9 .
C13 C14 H14B 109.9 .
C15B C14 H14B 129.1 .
C15A C14 H14B 109.9 .
H14A C14 H14B 108.3 .
C13 C14 H14C 109.1 .
C15B C14 H14C 109.1 .
C15A C14 H14C 132.6 .
H14B C14 H14C 81.8 .
C13 C14 H14D 109.1 .
C15B C14 H14D 109.1 .
C15A C14 H14D 84.6 .
H14A C14 H14D 130.3 .
H14C C14 H14D 107.9 .
C16A C15A C14 109.1(14) .
C16A C15A H15A 109.9 .
C14 C15A H15A 109.9 .
C16A C15A H15B 109.9 .
C14 C15A H15B 109.9 .
H15A C15A H15B 108.3 .
C17 C16A C15A 111.0(13) .
C17 C16A H16A 109.4 .
C15A C16A H16A 109.4 .
C17 C16A H16B 109.4 .
C15A C16A H16B 109.4 .
H16A C16A H16B 108.0 .
C16B C15B C14 114.2(15) .
C16B C15B H15C 108.7 .
C14 C15B H15C 108.7 .
C16B C15B H15D 108.7 .
C14 C15B H15D 108.7 .
H15C C15B H15D 107.6 .
C15B C16B C17 112.9(15) .
C15B C16B H16C 109.0 .
C17 C16B H16C 109.0 .
C15B C16B H16D 109.0 .
C17 C16B H16D 109.0 .
H16C C16B H16D 107.8 .
C18 C17 C16A 112.5(6) .
C18 C17 C16B 110.4(6) .
C18 C17 H17A 109.1 .
C16A C17 H17A 109.1 .
C16B C17 H17A 84.6 .
C18 C17 H17B 109.1 .
C16A C17 H17B 109.1 .
C16B C17 H17B 131.4 .
H17A C17 H17B 107.8 .
C18 C17 H17C 109.6 .
C16A C17 H17C 129.1 .
C16B C17 H17C 109.6 .
H17B C17 H17C 82.0 .
C18 C17 H17D 109.6 .
C16A C17 H17D 83.4 .
C16B C17 H17D 109.6 .
H17A C17 H17D 130.2 .
H17C C17 H17D 108.1 .
N4 C18 C13 111.9(4) .
N4 C18 C17 125.9(4) .
C13 C18 C17 122.2(4) .
C20 C19 C23 116.1(4) .
C20 C19 B1 123.8(4) .
C23 C19 B1 120.1(4) .
C21 C20 C19 120.6(5) .
C21 C20 H20 119.7 .
C19 C20 H20 119.7 .
N7 C21 C20 121.0(5) .
N7 C21 H21 119.5 .
C20 C21 H21 119.5 .
N7 C22 C23 120.6(5) .
N7 C22 H22 119.7 .
C23 C22 H22 119.7 .
C22 C23 C19 120.4(5) .
C22 C23 H23 119.8 .
C19 C23 H23 119.8 .
C25 C24 C26 116.6(4) .
C25 C24 B2 121.9(4) .
C26 C24 B2 121.5(4) .
C26 C25 C24 121.8(4) 2_556
C26 C25 H25 119.1 2_556
C24 C25 H25 119.1 .
C25 C26 C24 121.6(4) 2_556
C25 C26 H26 119.2 2_556
C24 C26 H26 119.2 .
Cl2 C27 Cl3 112.6(3) .
Cl2 C27 H27A 109.1 .
Cl3 C27 H27A 109.1 .
Cl2 C27 H27B 109.1 .
Cl3 C27 H27B 109.1 .
H27A C27 H27B 107.8 .
Cl4 C28 Cl5 111.9(4) .
Cl4 C28 H28A 109.2 .
Cl5 C28 H28A 109.2 .
Cl4 C28 H28B 109.2 .
Cl5 C28 H28B 109.2 .
H28A C28 H28B 107.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 1.900(4) .
Fe1 N4 1.910(4) .
Fe1 N1 1.911(4) .
Fe1 N3 1.913(4) .
Fe1 N6 1.915(4) .
Fe1 N2 1.919(4) .
O1 N1 1.372(4) .
O1 B1 1.493(6) .
O2 N2 1.377(4) .
O2 B1 1.493(6) .
O3 N3 1.392(4) .
O3 B1 1.489(6) .
O4 N4 1.380(4) .
O4 B2 1.494(6) .
O5 N5 1.366(4) .
O5 B2 1.490(6) .
O6 N6 1.379(4) .
O6 B2 1.499(6) .
N1 C1 1.307(6) .
N2 C7 1.305(6) .
N3 C13 1.292(6) .
N4 C18 1.297(5) .
N5 C12 1.305(6) .
N6 C6 1.304(6) .
N7 C22 1.324(6) .
N7 C21 1.325(6) .
N7 H7 0.8800 .
B1 C19 1.605(6) .
B2 C24 1.591(6) .
C1 C6 1.437(6) .
C1 C2 1.500(6) .
C2 C3 1.511(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.514(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.527(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.500(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C7 C12 1.434(6) .
C7 C8 1.487(6) .
C8 C9 1.533(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.480(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.531(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.494(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C13 C18 1.453(6) .
C13 C14 1.494(6) .
C14 C15B 1.501(13) .
C14 C15A 1.575(13) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 H14C 0.9900 .
C14 H14D 0.9900 .
C15A C16A 1.53(2) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C16A C17 1.518(14) .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C15B C16B 1.47(3) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B C17 1.532(14) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17 C18 1.487(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 H17C 0.9900 .
C17 H17D 0.9900 .
C19 C20 1.387(6) .
C19 C23 1.416(6) .
C20 C21 1.380(6) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.377(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.392(6) .
C24 C26 1.395(6) .
C25 C26 1.392(6) 2_556
C25 H25 0.9500 .
C26 C25 1.391(6) 2_556
C26 H26 0.9500 .
C27 Cl2 1.768(6) .
C27 Cl3 1.771(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 Cl4 1.725(6) .
C28 Cl5 1.738(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
B1 O1 N1 C1 -158.6(4) .
B1 O1 N1 Fe1 12.9(5) .
N5 Fe1 N1 C1 -78.9(4) .
N4 Fe1 N1 C1 60.5(5) .
N3 Fe1 N1 C1 120.3(4) .
N6 Fe1 N1 C1 -0.5(3) .
N2 Fe1 N1 C1 -152.9(4) .
N5 Fe1 N1 O1 109.7(3) .
N4 Fe1 N1 O1 -110.9(4) .
N3 Fe1 N1 O1 -51.0(3) .
N6 Fe1 N1 O1 -171.8(4) .
N2 Fe1 N1 O1 35.8(3) .
B1 O2 N2 C7 -154.3(4) .
B1 O2 N2 Fe1 12.7(4) .
N5 Fe1 N2 C7 -4.6(3) .
N4 Fe1 N2 C7 -83.2(4) .
N1 Fe1 N2 C7 116.0(4) .
N3 Fe1 N2 C7 -157.7(4) .
N6 Fe1 N2 C7 56.3(5) .
N5 Fe1 N2 O2 -171.4(3) .
N4 Fe1 N2 O2 110.0(3) .
N1 Fe1 N2 O2 -50.8(3) .
N3 Fe1 N2 O2 35.6(3) .
N6 Fe1 N2 O2 -110.5(4) .
B1 O3 N3 C13 -158.2(4) .
B1 O3 N3 Fe1 11.6(5) .
N5 Fe1 N3 C13 60.3(5) .
N4 Fe1 N3 C13 -1.3(3) .
N1 Fe1 N3 C13 -154.1(4) .
N6 Fe1 N3 C13 -79.6(4) .
N2 Fe1 N3 C13 120.1(4) .
N5 Fe1 N3 O3 -109.4(4) .
N4 Fe1 N3 O3 -171.0(3) .
N1 Fe1 N3 O3 36.3(3) .
N6 Fe1 N3 O3 110.8(3) .
N2 Fe1 N3 O3 -49.5(3) .
B2 O4 N4 C18 -156.3(4) .
B2 O4 N4 Fe1 11.9(4) .
N5 Fe1 N4 C18 -156.5(3) .
N1 Fe1 N4 C18 58.4(5) .
N3 Fe1 N4 C18 -3.4(3) .
N6 Fe1 N4 C18 117.6(3) .
N2 Fe1 N4 C18 -82.4(4) .
N5 Fe1 N4 O4 35.6(3) .
N1 Fe1 N4 O4 -109.6(4) .
N3 Fe1 N4 O4 -171.3(3) .
N6 Fe1 N4 O4 -50.3(3) .
N2 Fe1 N4 O4 109.7(3) .
B2 O5 N5 C12 -159.0(4) .
B2 O5 N5 Fe1 12.6(5) .
N4 Fe1 N5 C12 121.3(3) .
N1 Fe1 N5 C12 -78.4(4) .
N3 Fe1 N5 C12 61.6(5) .
N6 Fe1 N5 C12 -152.8(3) .
N2 Fe1 N5 C12 -0.2(3) .
N4 Fe1 N5 O5 -50.0(3) .
N1 Fe1 N5 O5 110.2(3) .
N3 Fe1 N5 O5 -109.7(4) .
N6 Fe1 N5 O5 35.9(3) .
N2 Fe1 N5 O5 -171.5(3) .
B2 O6 N6 C6 -154.3(4) .
B2 O6 N6 Fe1 13.0(5) .
N5 Fe1 N6 C6 116.7(3) .
N4 Fe1 N6 C6 -156.8(3) .
N1 Fe1 N6 C6 -3.8(3) .
N3 Fe1 N6 C6 -82.7(4) .
N2 Fe1 N6 C6 57.6(5) .
N5 Fe1 N6 O6 -50.5(3) .
N4 Fe1 N6 O6 36.0(3) .
N1 Fe1 N6 O6 -171.0(3) .
N3 Fe1 N6 O6 110.1(3) .
N2 Fe1 N6 O6 -109.6(4) .
N3 O3 B1 O1 -68.3(4) .
N3 O3 B1 O2 55.9(5) .
N3 O3 B1 C19 173.4(3) .
N1 O1 B1 O3 54.9(4) .
N1 O1 B1 O2 -69.7(4) .
N1 O1 B1 C19 174.2(3) .
N2 O2 B1 O3 -69.4(4) .
N2 O2 B1 O1 55.3(4) .
N2 O2 B1 C19 171.8(3) .
N5 O5 B2 O4 53.2(4) .
N5 O5 B2 O6 -67.6(4) .
N5 O5 B2 C24 173.1(3) .
N4 O4 B2 O5 -66.4(4) .
N4 O4 B2 O6 55.0(4) .
N4 O4 B2 C24 175.1(3) .
N6 O6 B2 O5 53.2(4) .
N6 O6 B2 O4 -68.6(4) .
N6 O6 B2 C24 171.3(3) .
O1 N1 C1 C6 176.2(4) .
Fe1 N1 C1 C6 4.1(5) .
O1 N1 C1 C2 -5.5(7) .
Fe1 N1 C1 C2 -177.5(4) .
N1 C1 C2 C3 172.7(5) .
C6 C1 C2 C3 -9.1(7) .
C1 C2 C3 C4 43.1(6) .
C2 C3 C4 C5 -65.2(6) .
C3 C4 C5 C6 46.7(6) .
O6 N6 C6 C1 175.1(4) .
Fe1 N6 C6 C1 7.0(5) .
O6 N6 C6 C5 -3.5(6) .
Fe1 N6 C6 C5 -171.6(4) .
N1 C1 C6 N6 -6.9(6) .
C2 C1 C6 N6 174.7(4) .
N1 C1 C6 C5 171.6(4) .
C2 C1 C6 C5 -6.8(7) .
C4 C5 C6 N6 166.4(4) .
C4 C5 C6 C1 -12.0(7) .
O2 N2 C7 C12 175.7(3) .
Fe1 N2 C7 C12 8.0(5) .
O2 N2 C7 C8 -1.3(7) .
Fe1 N2 C7 C8 -169.1(4) .
N2 C7 C8 C9 163.6(5) .
C12 C7 C8 C9 -13.2(6) .
C7 C8 C9 C10 47.6(6) .
C8 C9 C10 C11 -64.5(6) .
C9 C10 C11 C12 41.9(6) .
O5 N5 C12 C7 176.4(3) .
Fe1 N5 C12 C7 4.4(5) .
O5 N5 C12 C11 -7.8(6) .
Fe1 N5 C12 C11 -179.8(3) .
N2 C7 C12 N5 -7.7(6) .
C8 C7 C12 N5 169.5(4) .
N2 C7 C12 C11 176.4(4) .
C8 C7 C12 C11 -6.4(7) .
C10 C11 C12 N5 177.0(4) .
C10 C11 C12 C7 -7.6(6) .
O3 N3 C13 C18 175.4(3) .
Fe1 N3 C13 C18 5.1(5) .
O3 N3 C13 C14 -3.8(6) .
Fe1 N3 C13 C14 -174.1(3) .
N3 C13 C14 C15B 176.1(11) .
C18 C13 C14 C15B -3.0(12) .
N3 C13 C14 C15A -153.6(9) .
C18 C13 C14 C15A 27.3(10) .
C13 C14 C15A C16A -54.2(16) .
C15B C14 C15A C16A 47.6(17) .
C14 C15A C16A C17 66(2) .
C13 C14 C15B C16B 38(2) .
C15A C14 C15B C16B -51(2) .
C14 C15B C16B C17 -62(3) .
C15A C16A C17 C18 -46.3(18) .
C15A C16A C17 C16B 45.0(17) .
C15B C16B C17 C18 46(2) .
C15B C16B C17 C16A -54(2) .
O4 N4 C18 C13 175.6(3) .
Fe1 N4 C18 C13 6.8(5) .
O4 N4 C18 C17 -2.8(6) .
Fe1 N4 C18 C17 -171.6(3) .
N3 C13 C18 N4 -7.4(5) .
C14 C13 C18 N4 171.8(4) .
N3 C13 C18 C17 171.0(4) .
C14 C13 C18 C17 -9.7(6) .
C16A C17 C18 N4 -163.5(9) .
C16B C17 C18 N4 166.6(11) .
C16A C17 C18 C13 18.3(10) .
C16B C17 C18 C13 -11.6(12) .
O3 B1 C19 C20 11.9(6) .
O1 B1 C19 C20 -109.0(5) .
O2 B1 C19 C20 132.3(5) .
O3 B1 C19 C23 -170.8(4) .
O1 B1 C19 C23 68.3(5) .
O2 B1 C19 C23 -50.4(5) .
C23 C19 C20 C21 -1.0(7) .
B1 C19 C20 C21 176.4(5) .
C22 N7 C21 C20 -1.6(8) .
C19 C20 C21 N7 1.8(8) .
C21 N7 C22 C23 0.6(8) .
N7 C22 C23 C19 0.2(8) .
C20 C19 C23 C22 0.0(7) .
B1 C19 C23 C22 -177.5(4) .
O5 B2 C24 C25 178.3(4) .
O4 B2 C24 C25 -61.2(5) .
O6 B2 C24 C25 58.6(5) .
O5 B2 C24 C26 1.5(6) .
O4 B2 C24 C26 122.0(4) .
O6 B2 C24 C26 -118.2(4) .
C26 C24 C25 C26 0.2(7) 2_556
B2 C24 C25 C26 -176.8(4) 2_556
C25 C24 C26 C25 -0.2(7) 2_556
B2 C24 C26 C25 176.8(4) 2_556
