#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:48:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006114.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_7006114
loop_
_publ_author_name
'Day, Joanna K.'
'Bresner, Chrisopher'
'Fallis, Ian A.'
'Ooi, Li-Ling'
'Watkin, David J.'
'Coles, Simon J.'
'Male, Louise'
'Hursthouse, Michael B.'
'Aldridge, Simon'
_publ_section_title
;
 Synthesis of polymeric and macrocyclic Lewis acids: influence of
 backbone on degree of aggregation.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3486
_journal_page_last               3488
_journal_paper_doi               10.1039/b709042k
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H32 B4 Fe2 O8'
_chemical_formula_sum            'C30 H32 B4 Fe2 O8'
_chemical_formula_weight         675.52
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 114.899(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9633(6)
_cell_length_b                   9.9176(5)
_cell_length_c                   13.4452(6)
_cell_measurement_reflns_used    1684
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1446.96(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19546
_diffrn_reflns_theta_full        25.263
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         5.131
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.73
_refine_ls_abs_structure_details 'Flack (1983), 785 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4043
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.008856
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.00P)² + 1.48P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0939
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.22
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              9
_reflns_limit_k_min              -12
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3623
_reflns_number_total             4291
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.49
_oxford_diffrn_Wilson_scale      10.12
_oxford_refine_ls_r_factor_ref   0.0474
_oxford_refine_ls_scale          0.3263(3)
_oxford_reflns_number_all        4043
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            b709042k.txt
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               7006114
loop_
_symmetry_equiv_pos_as_xyz
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Fe1 Fe 0.63937(6) 0.57543(11) 0.61400(5) 0.0211 1.0000 Uani . . . . . . .
C2 C 0.7115(4) 0.5117(5) 0.7747(3) 0.0231 1.0000 Uani . . . . . . .
C3 C 0.7673(5) 0.6349(5) 0.7648(4) 0.0290 1.0000 Uani . . . . . . .
C4 C 0.6751(5) 0.7359(5) 0.7198(4) 0.0322 1.0000 Uani . . . . . . .
C5 C 0.5599(5) 0.6763(6) 0.7002(4) 0.0330 1.0000 Uani . . . . . . .
C6 C 0.5822(4) 0.5395(5) 0.7333(3) 0.0274 1.0000 Uani . . . . . . .
C7 C 0.7281(4) 0.5211(5) 0.5183(3) 0.0222 1.0000 Uani . . . . . . .
C8 C 0.6528(5) 0.6373(5) 0.4741(3) 0.0264 1.0000 Uani . . . . . . .
C9 C 0.5280(5) 0.6047(5) 0.4505(4) 0.0283 1.0000 Uani . . . . . . .
C10 C 0.5244(4) 0.4684(5) 0.4797(4) 0.0292 1.0000 Uani . . . . . . .
C11 C 0.6459(5) 0.4161(5) 0.5203(3) 0.0251 1.0000 Uani . . . . . . .
B12 B 0.8676(5) 0.5087(6) 0.5561(3) 0.0212 1.0000 Uani . . . . . . .
O13 O 0.9188(3) 0.3821(3) 0.5748(2) 0.0249 1.0000 Uani . . . . . . .
C14 C 1.0472(4) 0.3677(6) 0.5983(4) 0.0247 1.0000 Uani . . . . . . .
C15 C 1.1224(4) 0.4875(5) 0.6626(3) 0.0191 1.0000 Uani . . . . . . .
C16 C 1.2537(5) 0.4789(5) 0.6734(4) 0.0287 1.0000 Uani . . . . . . .
O17 O 1.3218(3) 0.3726(4) 0.7432(2) 0.0273 1.0000 Uani . . . . . . .
C18 C 1.0662(5) 0.6166(6) 0.5999(4) 0.0293 1.0000 Uani . . . . . . .
O19 O 0.9346(3) 0.6239(3) 0.5679(3) 0.0259 1.0000 Uani . . . . . . .
C20 C 1.1269(4) 0.4919(5) 0.7781(3) 0.0214 1.0000 Uani . . . . . . .
O21 O 1.1970(3) 0.3817(3) 0.8448(2) 0.0251 1.0000 Uani . . . . . . .
O121 O 0.8981(3) 0.3630(3) 0.8531(2) 0.0253 1.0000 Uani . . . . . . .
C120 C 0.9581(5) 0.2370(5) 0.8997(4) 0.0273 1.0000 Uani . . . . . . .
C115 C 0.8761(4) 0.1164(5) 0.8419(4) 0.0216 1.0000 Uani . . . . . . .
C114 C 0.8632(4) 0.1042(5) 0.7249(3) 0.0244 1.0000 Uani . . . . . . .
O113 O 0.9773(3) 0.0634(4) 0.7213(2) 0.0286 1.0000 Uani . . . . . . .
B112 B 1.0565(5) -0.0182(6) 0.8018(4) 0.0248 1.0000 Uani . . . . . . .
C107 C 1.1734(4) -0.0682(5) 0.7909(3) 0.0229 1.0000 Uani . . . . . . .
C111 C 1.2177(4) -0.0216(5) 0.7127(3) 0.0233 1.0000 Uani . . . . . . .
Fe101 Fe 1.34794(6) 0.01285(11) 0.86851(5) 0.0199 1.0000 Uani . . . . . . .
C110 C 1.3281(5) -0.0910(5) 0.7302(4) 0.0280 1.0000 Uani . . . . . . .
C109 C 1.3553(5) -0.1805(5) 0.8199(4) 0.0268 1.0000 Uani . . . . . . .
C108 C 1.2610(4) -0.1654(5) 0.8580(4) 0.0244 1.0000 Uani . . . . . . .
C102 C 1.3715(4) 0.2157(5) 0.9018(4) 0.0236 1.0000 Uani . . . . . . .
C106 C 1.4792(4) 0.1577(5) 0.8951(4) 0.0241 1.0000 Uani . . . . . . .
C105 C 1.5263(4) 0.0537(5) 0.9746(3) 0.0283 1.0000 Uani . . . . . . .
C104 C 1.4494(4) 0.0443(5) 1.0319(3) 0.0261 1.0000 Uani . . . . . . .
C103 C 1.3564(4) 0.1445(5) 0.9878(3) 0.0255 1.0000 Uani . . . . . . .
O119 O 1.0373(3) -0.0594(4) 0.8898(2) 0.0289 1.0000 Uani . . . . . . .
C118 C 0.9305(5) -0.0143(5) 0.9035(4) 0.0249 1.0000 Uani . . . . . . .
C116 C 0.7515(5) 0.1357(5) 0.8449(4) 0.0258 1.0000 Uani . . . . . . .
O117 O 0.6989(3) 0.2656(3) 0.8068(3) 0.0278 1.0000 Uani . . . . . . .
B122 B 0.7733(5) 0.3735(6) 0.8135(4) 0.0221 1.0000 Uani . . . . . . .
B22 B 1.2921(5) 0.3278(6) 0.8264(4) 0.0229 1.0000 Uani . . . . . . .
H31 H 0.8549 0.6474 0.7848 0.0329 1.0000 Uiso R . . . . . .
H41 H 0.6885 0.8288 0.7047 0.0362 1.0000 Uiso R . . . . . .
H51 H 0.4790 0.7192 0.6646 0.0412 1.0000 Uiso R . . . . . .
H61 H 0.5195 0.4739 0.7283 0.0340 1.0000 Uiso R . . . . . .
H81 H 0.6810 0.7247 0.4626 0.0317 1.0000 Uiso R . . . . . .
H91 H 0.4572 0.6662 0.4207 0.0340 1.0000 Uiso R . . . . . .
H101 H 0.4503 0.4192 0.4734 0.0351 1.0000 Uiso R . . . . . .
H111 H 0.6718 0.3252 0.5486 0.0300 1.0000 Uiso R . . . . . .
H141 H 1.0782 0.2858 0.6413 0.0299 1.0000 Uiso R . . . . . .
H142 H 1.0556 0.3596 0.5298 0.0304 1.0000 Uiso R . . . . . .
H161 H 1.2955 0.5636 0.7015 0.0350 1.0000 Uiso R . . . . . .
H162 H 1.2501 0.4622 0.6010 0.0347 1.0000 Uiso R . . . . . .
H181 H 1.1057 0.6935 0.6467 0.0341 1.0000 Uiso R . . . . . .
H182 H 1.0798 0.6191 0.5334 0.0342 1.0000 Uiso R . . . . . .
H201 H 1.1658 0.5766 0.8125 0.0260 1.0000 Uiso R . . . . . .
H202 H 1.0431 0.4899 0.7730 0.0261 1.0000 Uiso R . . . . . .
H1201 H 0.9771 0.2347 0.9773 0.0320 1.0000 Uiso R . . . . . .
H1202 H 1.0345 0.2312 0.8906 0.0313 1.0000 Uiso R . . . . . .
H1141 H 0.8373 0.1912 0.6891 0.0270 1.0000 Uiso R . . . . . .
H1142 H 0.7997 0.0385 0.6859 0.0279 1.0000 Uiso R . . . . . .
H1111 H 1.1775 0.0465 0.6569 0.0268 1.0000 Uiso R . . . . . .
H1101 H 1.3780 -0.0761 0.6898 0.0338 1.0000 Uiso R . . . . . .
H1091 H 1.4260 -0.2400 0.8515 0.0288 1.0000 Uiso R . . . . . .
H1081 H 1.2579 -0.2116 0.9205 0.0322 1.0000 Uiso R . . . . . .
H1061 H 1.5143 0.1851 0.8443 0.0281 1.0000 Uiso R . . . . . .
H1051 H 1.5971 -0.0057 0.9875 0.0321 1.0000 Uiso R . . . . . .
H1041 H 1.4610 -0.0176 1.0917 0.0303 1.0000 Uiso R . . . . . .
H1031 H 1.2910 0.1577 1.0117 0.0293 1.0000 Uiso R . . . . . .
H1181 H 0.9549 -0.0004 0.9823 0.0320 1.0000 Uiso R . . . . . .
H1182 H 0.8687 -0.0858 0.8758 0.0320 1.0000 Uiso R . . . . . .
H1161 H 0.7615 0.1244 0.9199 0.0307 1.0000 Uiso R . . . . . .
H1162 H 0.6951 0.0671 0.7981 0.0309 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . Fe1 . C3 . 40.61(19) no
C2 . Fe1 . C4 . 68.8(2) no
C3 . Fe1 . C4 . 40.6(2) no
C2 . Fe1 . C5 . 69.18(19) no
C3 . Fe1 . C5 . 68.2(2) no
C4 . Fe1 . C5 . 40.5(2) no
C2 . Fe1 . C6 . 41.09(18) no
C3 . Fe1 . C6 . 68.1(2) no
C4 . Fe1 . C6 . 68.2(2) no
C5 . Fe1 . C6 . 40.8(2) no
C2 . Fe1 . C7 . 118.54(18) no
C3 . Fe1 . C7 . 109.16(19) no
C4 . Fe1 . C7 . 128.6(2) no
C5 . Fe1 . C7 . 165.9(2) no
C6 . Fe1 . C7 . 152.5(2) no
C2 . Fe1 . C8 . 153.54(19) no
C3 . Fe1 . C8 . 120.6(2) no
C4 . Fe1 . C8 . 109.2(2) no
C5 . Fe1 . C8 . 127.5(2) no
C6 . Fe1 . C8 . 164.68(19) no
C2 . Fe1 . C9 . 164.1(2) no
C3 . Fe1 . C9 . 153.7(2) no
C4 . Fe1 . C9 . 118.9(2) no
C5 . Fe1 . C9 . 106.9(2) no
C6 . Fe1 . C9 . 126.11(19) no
C2 . Fe1 . C10 . 126.5(2) no
C3 . Fe1 . C10 . 165.5(2) no
C4 . Fe1 . C10 . 151.5(2) no
C5 . Fe1 . C10 . 117.0(2) no
C6 . Fe1 . C10 . 106.4(2) no
C2 . Fe1 . C11 . 107.6(2) no
C3 . Fe1 . C11 . 128.8(2) no
C4 . Fe1 . C11 . 167.1(2) no
C5 . Fe1 . C11 . 151.2(2) no
C6 . Fe1 . C11 . 117.8(2) no
C7 . Fe1 . C8 . 40.76(19) no
C7 . Fe1 . C9 . 68.94(17) no
C8 . Fe1 . C9 . 40.69(19) no
C7 . Fe1 . C10 . 69.14(18) no
C8 . Fe1 . C10 . 68.2(2) no
C9 . Fe1 . C10 . 40.3(2) no
C7 . Fe1 . C11 . 41.15(19) no
C8 . Fe1 . C11 . 68.1(2) no
C9 . Fe1 . C11 . 68.0(2) no
C10 . Fe1 . C11 . 40.59(19) no
Fe1 . C2 . C3 . 69.2(3) no
Fe1 . C2 . C6 . 68.1(2) no
C3 . C2 . C6 . 105.7(4) no
Fe1 . C2 . B122 . 123.9(3) no
C3 . C2 . B122 . 128.1(4) no
C6 . C2 . B122 . 126.0(5) no
C2 . C3 . Fe1 . 70.2(3) no
C2 . C3 . C4 . 109.5(5) no
Fe1 . C3 . C4 . 70.1(3) no
C2 . C3 . H31 . 125.1 no
Fe1 . C3 . H31 . 125.4 no
C4 . C3 . H31 . 125.4 no
C3 . C4 . Fe1 . 69.3(3) no
C3 . C4 . C5 . 107.7(5) no
Fe1 . C4 . C5 . 69.3(3) no
C3 . C4 . H41 . 126.2 no
Fe1 . C4 . H41 . 126.5 no
C5 . C4 . H41 . 126.2 no
C4 . C5 . Fe1 . 70.2(3) no
C4 . C5 . C6 . 107.5(5) no
Fe1 . C5 . C6 . 68.8(3) no
C4 . C5 . H51 . 126.4 no
Fe1 . C5 . H51 . 122.4 no
C6 . C5 . H51 . 125.9 no
C2 . C6 . C5 . 109.6(5) no
C2 . C6 . Fe1 . 70.8(2) no
C5 . C6 . Fe1 . 70.4(3) no
C2 . C6 . H61 . 124.9 no
C5 . C6 . H61 . 125.5 no
Fe1 . C6 . H61 . 124.8 no
Fe1 . C7 . C8 . 69.3(2) no
Fe1 . C7 . C11 . 68.9(2) no
C8 . C7 . C11 . 105.9(4) no
Fe1 . C7 . B12 . 126.3(3) no
C8 . C7 . B12 . 127.7(4) no
C11 . C7 . B12 . 126.4(5) no
C7 . C8 . Fe1 . 69.9(2) no
C7 . C8 . C9 . 109.1(4) no
Fe1 . C8 . C9 . 69.9(2) no
C7 . C8 . H81 . 126.0 no
Fe1 . C8 . H81 . 125.7 no
C9 . C8 . H81 . 124.9 no
C8 . C9 . Fe1 . 69.4(3) no
C8 . C9 . C10 . 107.8(5) no
Fe1 . C9 . C10 . 69.5(3) no
C8 . C9 . H91 . 126.3 no
Fe1 . C9 . H91 . 125.7 no
C10 . C9 . H91 . 125.8 no
C9 . C10 . Fe1 . 70.2(3) no
C9 . C10 . C11 . 108.1(5) no
Fe1 . C10 . C11 . 69.6(3) no
C9 . C10 . H101 . 125.6 no
Fe1 . C10 . H101 . 125.5 no
C11 . C10 . H101 . 126.3 no
C7 . C11 . C10 . 109.0(4) no
C7 . C11 . Fe1 . 69.9(3) no
C10 . C11 . Fe1 . 69.9(3) no
C7 . C11 . H111 . 124.5 no
C10 . C11 . H111 . 126.4 no
Fe1 . C11 . H111 . 124.2 no
C7 . B12 . O13 . 118.3(5) no
C7 . B12 . O19 . 118.4(4) no
O13 . B12 . O19 . 123.3(4) no
B12 . O13 . C14 . 118.9(4) no
O13 . C14 . C15 . 111.6(4) no
O13 . C14 . H141 . 108.5 no
C15 . C14 . H141 . 109.1 no
O13 . C14 . H142 . 109.1 no
C15 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.1 no
C14 . C15 . C16 . 110.5(4) no
C14 . C15 . C18 . 108.9(3) no
C16 . C15 . C18 . 107.3(4) no
C14 . C15 . C20 . 111.1(4) no
C16 . C15 . C20 . 108.2(4) no
C18 . C15 . C20 . 110.9(4) no
C15 . C16 . O17 . 112.8(4) no
C15 . C16 . H161 . 109.3 no
O17 . C16 . H161 . 109.2 no
C15 . C16 . H162 . 107.8 no
O17 . C16 . H162 . 107.9 no
H161 . C16 . H162 . 109.7 no
C16 . O17 . B22 . 120.2(4) no
C15 . C18 . O19 . 112.1(4) no
C15 . C18 . H181 . 108.6 no
O19 . C18 . H181 . 108.8 no
C15 . C18 . H182 . 109.0 no
O19 . C18 . H182 . 107.9 no
H181 . C18 . H182 . 110.5 no
C18 . O19 . B12 . 120.3(4) no
C15 . C20 . O21 . 111.9(4) no
C15 . C20 . H201 . 108.2 no
O21 . C20 . H201 . 108.8 no
C15 . C20 . H202 . 109.4 no
O21 . C20 . H202 . 109.8 no
H201 . C20 . H202 . 108.7 no
C20 . O21 . B22 . 119.6(3) no
C120 . O121 . B122 . 119.9(4) no
O121 . C120 . C115 . 111.1(4) no
O121 . C120 . H1201 . 109.6 no
C115 . C120 . H1201 . 109.7 no
O121 . C120 . H1202 . 108.5 no
C115 . C120 . H1202 . 108.9 no
H1201 . C120 . H1202 . 109.1 no
C120 . C115 . C114 . 110.6(4) no
C120 . C115 . C118 . 110.5(4) no
C114 . C115 . C118 . 109.1(4) no
C120 . C115 . C116 . 108.3(4) no
C114 . C115 . C116 . 111.4(4) no
C118 . C115 . C116 . 106.9(4) no
C115 . C114 . O113 . 111.8(4) no
C115 . C114 . H1141 . 108.3 no
O113 . C114 . H1141 . 109.9 no
C115 . C114 . H1142 . 109.1 no
O113 . C114 . H1142 . 109.3 no
H1141 . C114 . H1142 . 108.4 no
C114 . O113 . B112 . 119.3(3) no
O113 . B112 . C107 . 117.9(4) no
O113 . B112 . O119 . 123.6(4) no
C107 . B112 . O119 . 118.5(4) no
B112 . C107 . C111 . 126.3(4) no
B112 . C107 . Fe101 . 126.1(3) no
C111 . C107 . Fe101 . 68.9(3) no
B112 . C107 . C108 . 127.3(4) no
C111 . C107 . C108 . 106.3(4) no
Fe101 . C107 . C108 . 68.1(3) no
C107 . C111 . Fe101 . 70.2(2) no
C107 . C111 . C110 . 109.0(4) no
Fe101 . C111 . C110 . 69.9(3) no
C107 . C111 . H1111 . 124.9 no
Fe101 . C111 . H1111 . 126.1 no
C110 . C111 . H1111 . 126.1 no
C107 . Fe101 . C111 . 40.96(18) no
C107 . Fe101 . C110 . 68.85(19) no
C111 . Fe101 . C110 . 40.50(19) no
C107 . Fe101 . C109 . 69.07(19) no
C111 . Fe101 . C109 . 68.38(19) no
C110 . Fe101 . C109 . 40.62(19) no
C107 . Fe101 . C108 . 40.93(18) no
C111 . Fe101 . C108 . 68.63(19) no
C110 . Fe101 . C108 . 68.8(2) no
C109 . Fe101 . C108 . 41.20(19) no
C107 . Fe101 . C102 . 120.55(19) no
C111 . Fe101 . C102 . 111.24(19) no
C110 . Fe101 . C102 . 129.99(19) no
C109 . Fe101 . C102 . 165.9(2) no
C108 . Fe101 . C102 . 152.75(19) no
C107 . Fe101 . C106 . 154.23(18) no
C111 . Fe101 . C106 . 119.60(18) no
C110 . Fe101 . C106 . 107.4(2) no
C109 . Fe101 . C106 . 125.6(2) no
C108 . Fe101 . C106 . 163.51(19) no
C107 . Fe101 . C105 . 164.90(18) no
C111 . Fe101 . C105 . 150.21(18) no
C110 . Fe101 . C105 . 114.9(2) no
C109 . Fe101 . C105 . 103.7(2) no
C108 . Fe101 . C105 . 125.14(19) no
C107 . Fe101 . C104 . 128.43(18) no
C111 . Fe101 . C104 . 168.8(2) no
C110 . Fe101 . C104 . 147.5(2) no
C109 . Fe101 . C104 . 113.77(19) no
C108 . Fe101 . C104 . 105.31(19) no
C107 . Fe101 . C103 . 110.63(19) no
C111 . Fe101 . C103 . 132.64(19) no
C110 . Fe101 . C103 . 169.9(2) no
C109 . Fe101 . C103 . 149.4(2) no
C108 . Fe101 . C103 . 117.91(19) no
C102 . Fe101 . C106 . 41.37(19) no
C102 . Fe101 . C105 . 69.3(2) no
C106 . Fe101 . C105 . 40.59(18) no
C102 . Fe101 . C104 . 69.53(19) no
C106 . Fe101 . C104 . 68.83(19) no
C105 . Fe101 . C104 . 40.99(18) no
C102 . Fe101 . C103 . 40.88(19) no
C106 . Fe101 . C103 . 68.42(19) no
C105 . Fe101 . C103 . 68.44(19) no
C104 . Fe101 . C103 . 40.84(19) no
C111 . C110 . Fe101 . 69.6(3) no
C111 . C110 . C109 . 108.0(4) no
Fe101 . C110 . C109 . 69.3(3) no
C111 . C110 . H1101 . 125.5 no
Fe101 . C110 . H1101 . 124.5 no
C109 . C110 . H1101 . 126.4 no
C110 . C109 . Fe101 . 70.1(3) no
C110 . C109 . C108 . 107.8(4) no
Fe101 . C109 . C108 . 68.9(3) no
C110 . C109 . H1091 . 126.7 no
Fe101 . C109 . H1091 . 125.3 no
C108 . C109 . H1091 . 125.5 no
C109 . C108 . C107 . 108.8(4) no
C109 . C108 . Fe101 . 69.9(3) no
C107 . C108 . Fe101 . 71.0(3) no
C109 . C108 . H1081 . 125.7 no
C107 . C108 . H1081 . 125.4 no
Fe101 . C108 . H1081 . 123.9 no
Fe101 . C102 . C106 . 69.0(3) no
Fe101 . C102 . C103 . 68.9(3) no
C106 . C102 . C103 . 105.8(4) no
Fe101 . C102 . B22 . 125.1(3) no
C106 . C102 . B22 . 124.5(4) no
C103 . C102 . B22 . 129.7(4) no
C102 . C106 . Fe101 . 69.6(3) no
C102 . C106 . C105 . 108.9(4) no
Fe101 . C106 . C105 . 69.8(3) no
C102 . C106 . H1061 . 126.0 no
Fe101 . C106 . H1061 . 126.6 no
C105 . C106 . H1061 . 125.2 no
C106 . C105 . Fe101 . 69.6(3) no
C106 . C105 . C104 . 108.1(4) no
Fe101 . C105 . C104 . 69.1(3) no
C106 . C105 . H1051 . 127.3 no
Fe101 . C105 . H1051 . 124.8 no
C104 . C105 . H1051 . 124.5 no
C105 . C104 . Fe101 . 69.9(2) no
C105 . C104 . C103 . 107.3(4) no
Fe101 . C104 . C103 . 69.6(2) no
C105 . C104 . H1041 . 125.8 no
Fe101 . C104 . H1041 . 127.4 no
C103 . C104 . H1041 . 126.8 no
C102 . C103 . C104 . 109.9(4) no
C102 . C103 . Fe101 . 70.2(3) no
C104 . C103 . Fe101 . 69.6(3) no
C102 . C103 . H1031 . 126.5 no
C104 . C103 . H1031 . 123.6 no
Fe101 . C103 . H1031 . 124.5 no
B112 . O119 . C118 . 120.2(4) no
C115 . C118 . O119 . 113.2(4) no
C115 . C118 . H1181 . 109.3 no
O119 . C118 . H1181 . 107.7 no
C115 . C118 . H1182 . 109.1 no
O119 . C118 . H1182 . 107.2 no
H1181 . C118 . H1182 . 110.2 no
C115 . C116 . O117 . 113.1(4) no
C115 . C116 . H1161 . 108.7 no
O117 . C116 . H1161 . 108.6 no
C115 . C116 . H1162 . 108.3 no
O117 . C116 . H1162 . 108.4 no
H1161 . C116 . H1162 . 109.7 no
C116 . O117 . B122 . 120.2(4) no
C2 . B122 . O117 . 117.8(4) no
C2 . B122 . O121 . 119.5(4) no
O117 . B122 . O121 . 122.7(4) no
C102 . B22 . O17 . 118.0(4) no
C102 . B22 . O21 . 119.6(4) no
O17 . B22 . O21 . 122.4(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . C2 . 2.059(4) no
Fe1 . C3 . 2.046(5) no
Fe1 . C4 . 2.056(5) no
Fe1 . C5 . 2.044(5) no
Fe1 . C6 . 2.023(4) no
Fe1 . C7 . 2.055(4) no
Fe1 . C8 . 2.048(4) no
Fe1 . C9 . 2.056(5) no
Fe1 . C10 . 2.046(5) no
Fe1 . C11 . 2.043(5) no
C2 . C3 . 1.425(7) no
C2 . C6 . 1.433(6) no
C2 . B122 . 1.540(7) no
C3 . C4 . 1.423(7) no
C3 . H31 . 0.975 no
C4 . C5 . 1.419(8) no
C4 . H41 . 0.971 no
C5 . C6 . 1.418(7) no
C5 . H51 . 0.978 no
C6 . H61 . 0.973 no
C7 . C8 . 1.429(7) no
C7 . C11 . 1.440(7) no
C7 . B12 . 1.531(6) no
C8 . C9 . 1.427(7) no
C8 . H81 . 0.967 no
C9 . C10 . 1.414(7) no
C9 . H91 . 0.982 no
C10 . C11 . 1.418(7) no
C10 . H101 . 0.984 no
C11 . H111 . 0.977 no
B12 . O13 . 1.372(6) no
B12 . O19 . 1.366(7) no
O13 . C14 . 1.440(6) no
C14 . C15 . 1.521(7) no
C14 . H141 . 0.975 no
C14 . H142 . 0.970 no
C15 . C16 . 1.519(7) no
C15 . C18 . 1.524(7) no
C15 . C20 . 1.531(6) no
C16 . O17 . 1.418(6) no
C16 . H161 . 0.969 no
C16 . H162 . 0.970 no
O17 . B22 . 1.383(6) no
C18 . O19 . 1.449(6) no
C18 . H181 . 0.975 no
C18 . H182 . 0.974 no
C20 . O21 . 1.438(6) no
C20 . H201 . 0.977 no
C20 . H202 . 0.975 no
O21 . B22 . 1.371(6) no
O121 . C120 . 1.445(6) no
O121 . B122 . 1.362(6) no
C120 . C115 . 1.534(7) no
C120 . H1201 . 0.969 no
C120 . H1202 . 0.974 no
C115 . C114 . 1.520(6) no
C115 . C118 . 1.529(6) no
C115 . C116 . 1.520(7) no
C114 . O113 . 1.444(5) no
C114 . H1141 . 0.973 no
C114 . H1142 . 0.970 no
O113 . B112 . 1.364(6) no
B112 . C107 . 1.549(7) no
B112 . O119 . 1.360(6) no
C107 . C111 . 1.438(6) no
C107 . Fe101 . 2.064(5) no
C107 . C108 . 1.430(6) no
C111 . Fe101 . 2.046(4) no
C111 . C110 . 1.418(7) no
C111 . H1111 . 0.973 no
Fe101 . C110 . 2.050(4) no
Fe101 . C109 . 2.040(5) no
Fe101 . C108 . 2.025(5) no
Fe101 . C102 . 2.055(5) no
Fe101 . C106 . 2.046(5) no
Fe101 . C105 . 2.047(5) no
Fe101 . C104 . 2.037(4) no
Fe101 . C103 . 2.037(5) no
C110 . C109 . 1.420(7) no
C110 . H1101 . 0.974 no
C109 . C108 . 1.430(7) no
C109 . H1091 . 0.971 no
C108 . H1081 . 0.971 no
C102 . C106 . 1.448(7) no
C102 . C103 . 1.429(7) no
C102 . B22 . 1.534(7) no
C106 . C105 . 1.420(6) no
C106 . H1061 . 0.978 no
C105 . C104 . 1.430(6) no
C105 . H1051 . 0.985 no
C104 . C103 . 1.422(7) no
C104 . H1041 . 0.975 no
C103 . H1031 . 0.972 no
O119 . C118 . 1.437(6) no
C118 . H1181 . 0.982 no
C118 . H1182 . 0.978 no
C116 . O117 . 1.431(6) no
C116 . H1161 . 0.971 no
C116 . H1162 . 0.978 no
O117 . B122 . 1.371(7) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C106 . H1061 . O117 1_655 151 0.98 2.59 3.477(7) no
C118 . H1181 . O121 2_747 130 0.98 2.56 3.278(7) no
