#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/05/7020578.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_7020578
loop_
_publ_author_name
'Jones, Michael W.'
'Baldwin, Jack E.'
'Cowley, Andrew R.'
'Dilworth, Jonathan R.'
'Karpov, Alexei'
'Smiljanic, Nicolas'
'Thompson, Amber L.'
'Adlington, Robert M.'
_publ_section_title
;
 Synthesis of new bulky bis(pyrazolyl)methane carboxylate
 (heteroscorpionate) ligands and their complexes with iron, manganese and
 nickel.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14068
_journal_page_last               14086
_journal_paper_doi               10.1039/c2dt31859h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C72 H62 Fe N8 O12 '
_chemical_formula_sum            'C72 H62 Fe N8 O12'
_chemical_formula_weight         1287.18
_chemical_melting_point          ?
_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
_audit_creation_date             10-05-18
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                110.506(6)
_cell_angle_beta                 111.012(8)
_cell_angle_gamma                99.483(8)
_cell_formula_units_Z            1
_cell_length_a                   11.167(2)
_cell_length_b                   12.168(2)
_cell_length_c                   13.514(2)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1514.4(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device       Area
_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  0.096
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18323
_diffrn_reflns_theta_full        25.135
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_min         5.125
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            clear_intense_green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0060
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.1458
_refine_ls_shift/su_max          0.0002281
_refine_ls_shift/su_mean         0.0000508
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
68.3 106. 65.7 27.8 6.62
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3122
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.3120
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2949
_reflns_number_total             6073
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.39
_oxford_diffrn_Wilson_scale      11.08
_oxford_refine_ls_r_factor_ref   0.1793
_oxford_refine_ls_scale          0.433(2)
_oxford_reflns_number_all        3978
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 6266-MJ2/5-3
_cod_data_source_file            c2dt31859h.txt
_cod_data_source_block           17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C72 H62 Fe N8 O12 '
_cod_database_code               7020578
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Fe1 Fe 0.0000 0.0000 0.0000 0.0423 1.0000 Uani S
O2 O 0.0501(7) 0.0916(6) -0.0847(6) 0.0449 1.0000 Uani .
C3 C 0.0416(12) 0.0356(10) -0.1875(10) 0.0444 1.0000 Uani .
O4 O 0.0888(8) 0.0849(7) -0.2380(7) 0.0563 1.0000 Uani .
C5 C -0.0466(11) -0.1016(10) -0.2596(10) 0.0429 1.0000 Uani .
N6 N -0.1804(9) -0.1220(8) -0.2684(7) 0.0422 1.0000 Uani .
N7 N -0.1986(8) -0.1136(8) -0.1702(7) 0.0401 1.0000 Uani .
C8 C -0.3334(11) -0.1533(9) -0.2094(9) 0.0433 1.0000 Uani .
C9 C -0.3966(11) -0.1767(10) -0.1380(9) 0.0454 1.0000 Uani .
C10 C -0.5154(10) -0.1469(9) -0.1406(9) 0.0375 1.0000 Uani .
O11 O -0.5497(8) -0.0750(7) -0.1985(7) 0.0534 1.0000 Uani .
C12 C -0.6646(12) -0.0378(11) -0.1980(10) 0.0550 1.0000 Uani .
C13 C -0.5823(13) -0.1853(11) -0.0872(9) 0.0516 1.0000 Uani .
C14 C -0.5370(12) -0.2570(11) -0.0302(10) 0.0551 1.0000 Uani .
C15 C -0.4253(13) -0.2865(11) -0.0246(11) 0.0523 1.0000 Uani .
C16 C -0.3543(12) -0.2466(10) -0.0772(9) 0.0496 1.0000 Uani .
C17 C -0.4027(12) -0.1831(10) -0.3335(10) 0.0515 1.0000 Uani .
C18 C -0.3045(11) -0.1655(10) -0.3669(9) 0.0402 1.0000 Uani .
C19 C -0.3127(11) -0.1871(10) -0.4829(8) 0.0429 1.0000 Uani .
C20 C -0.2262(13) -0.0994(12) -0.4944(11) 0.0589 1.0000 Uani .
C21 C -0.2292(14) -0.1255(13) -0.6080(10) 0.0592 1.0000 Uani .
C22 C -0.3213(15) -0.2333(12) -0.7027(11) 0.0647 1.0000 Uani .
C23 C -0.4066(14) -0.3211(14) -0.6953(10) 0.0658 1.0000 Uani .
C24 C -0.4039(11) -0.2961(10) -0.5852(9) 0.0473 1.0000 Uani .
O25 O -0.4879(8) -0.3784(7) -0.5678(7) 0.0589 1.0000 Uani .
C26 C -0.5699(13) -0.4967(12) -0.6638(12) 0.0705 1.0000 Uani .
N27 N 0.0165(9) -0.1802(8) -0.2123(7) 0.0420 1.0000 Uani .
N28 N 0.0689(9) -0.1437(9) -0.0945(8) 0.0488 1.0000 Uani .
C29 C 0.0847(12) -0.2445(11) -0.0769(10) 0.0483 1.0000 Uani .
C30 C 0.0355(11) -0.3470(10) -0.1888(10) 0.0475 1.0000 Uani .
C31 C -0.0107(11) -0.3050(10) -0.2756(10) 0.0445 1.0000 Uani .
C32 C -0.0785(11) -0.3756(10) -0.4025(10) 0.0431 1.0000 Uani .
C33 C -0.0489(11) -0.3440(9) -0.4816(10) 0.0462 1.0000 Uani .
O34 O 0.0590(8) -0.2372(7) -0.4333(7) 0.0553 1.0000 Uani .
C35 C 0.1054(15) -0.2078(12) -0.5102(11) 0.0654 1.0000 Uani .
C36 C -0.1235(12) -0.4183(11) -0.6029(9) 0.0520 1.0000 Uani .
C37 C -0.2228(13) -0.5250(12) -0.6457(11) 0.0600 1.0000 Uani .
C38 C -0.2497(12) -0.5622(11) -0.5701(12) 0.0648 1.0000 Uani .
C39 C -0.1851(12) -0.4897(11) -0.4496(11) 0.0585 1.0000 Uani .
C40 C 0.1431(13) -0.2372(11) 0.0411(10) 0.0502 1.0000 Uani .
C41 C 0.2727(12) -0.1519(11) 0.1256(10) 0.0526 1.0000 Uani .
C42 C 0.3312(13) -0.1444(12) 0.2396(11) 0.0603 1.0000 Uani .
C43 C 0.2565(14) -0.2165(12) 0.2706(12) 0.0660 1.0000 Uani .
C44 C 0.1253(13) -0.2964(12) 0.1897(11) 0.0580 1.0000 Uani .
C45 C 0.0692(12) -0.3051(11) 0.0776(11) 0.0568 1.0000 Uani .
O46 O -0.0578(9) -0.3831(8) -0.0086(7) 0.0605 1.0000 Uani .
C47 C -0.1483(14) -0.4257(14) 0.0324(14) 0.0739 1.0000 Uani .
H51 H -0.0542 -0.1282 -0.3399 0.0534 1.0000 Uiso R
H121 H -0.6817 0.0060 -0.2457 0.0841 1.0000 Uiso R
H123 H -0.7438 -0.1093 -0.2313 0.0840 1.0000 Uiso R
H122 H -0.6465 0.0160 -0.1192 0.0841 1.0000 Uiso R
H131 H -0.6596 -0.1642 -0.0898 0.0591 1.0000 Uiso R
H141 H -0.5860 -0.2847 0.0049 0.0633 1.0000 Uiso R
H151 H -0.3938 -0.3328 0.0151 0.0591 1.0000 Uiso R
H161 H -0.2767 -0.2671 -0.0731 0.0513 1.0000 Uiso R
H171 H -0.4971 -0.2093 -0.3799 0.0521 1.0000 Uiso R
H201 H -0.1658 -0.0247 -0.4278 0.0640 1.0000 Uiso R
H211 H -0.1695 -0.0697 -0.6155 0.0713 1.0000 Uiso R
H221 H -0.3242 -0.2490 -0.7766 0.0771 1.0000 Uiso R
H231 H -0.4685 -0.3953 -0.7625 0.0740 1.0000 Uiso R
H261 H -0.6162 -0.5461 -0.6383 0.1021 1.0000 Uiso R
H262 H -0.6353 -0.4879 -0.7277 0.1021 1.0000 Uiso R
H263 H -0.5135 -0.5376 -0.6912 0.1020 1.0000 Uiso R
H301 H 0.0339 -0.4284 -0.2017 0.0542 1.0000 Uiso R
H352 H 0.1916 -0.1415 -0.4631 0.0990 1.0000 Uiso R
H351 H 0.1151 -0.2799 -0.5624 0.0990 1.0000 Uiso R
H353 H 0.0396 -0.1807 -0.5562 0.0990 1.0000 Uiso R
H361 H -0.1025 -0.3943 -0.6548 0.0722 1.0000 Uiso R
H371 H -0.2752 -0.5727 -0.7271 0.0731 1.0000 Uiso R
H381 H -0.3139 -0.6399 -0.5998 0.0752 1.0000 Uiso R
H391 H -0.2084 -0.5149 -0.3990 0.0691 1.0000 Uiso R
H411 H 0.3201 -0.1001 0.1048 0.0601 1.0000 Uiso R
H421 H 0.4200 -0.0913 0.2934 0.0733 1.0000 Uiso R
H431 H 0.2937 -0.2123 0.3462 0.0812 1.0000 Uiso R
H441 H 0.0740 -0.3426 0.2118 0.0703 1.0000 Uiso R
H471 H -0.2374 -0.4686 -0.0340 0.1122 1.0000 Uiso R
H472 H -0.1170 -0.4816 0.0638 0.1119 1.0000 Uiso R
H473 H -0.1503 -0.3558 0.0933 0.1121 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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 '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'
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'
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'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N28 2_555 Fe1 N7 2_555 81.1(3) yes
N28 2_555 Fe1 O2 2_555 85.7(3) yes
N7 2_555 Fe1 O2 2_555 86.5(3) yes
N28 2_555 Fe1 O2 . 94.3(3) yes
N7 2_555 Fe1 O2 . 93.5(3) yes
O2 2_555 Fe1 O2 . 179.994 yes
N28 2_555 Fe1 N7 . 98.9(3) yes
N7 2_555 Fe1 N7 . 179.995 yes
O2 2_555 Fe1 N7 . 93.5(3) yes
O2 . Fe1 N7 . 86.5(3) yes
N28 2_555 Fe1 N28 . 179.995 yes
N7 2_555 Fe1 N28 . 98.9(3) yes
O2 2_555 Fe1 N28 . 94.3(3) yes
O2 . Fe1 N28 . 85.7(3) yes
N7 . Fe1 N28 . 81.1(3) yes
Fe1 . O2 C3 . 122.4(7) yes
O2 . C3 O4 . 125.8(10) yes
O2 . C3 C5 . 116.8(10) yes
O4 . C3 C5 . 117.1(9) yes
C3 . C5 N6 . 112.4(9) yes
C3 . C5 N27 . 112.0(9) yes
N6 . C5 N27 . 109.8(8) yes
C3 . C5 H51 . 107.3 no
N6 . C5 H51 . 108.3 no
N27 . C5 H51 . 106.8 no
C5 . N6 N7 . 119.1(8) yes
C5 . N6 C18 . 129.7(9) yes
N7 . N6 C18 . 110.7(8) yes
Fe1 . N7 N6 . 111.1(6) yes
Fe1 . N7 C8 . 141.6(7) yes
N6 . N7 C8 . 105.2(8) yes
N7 . C8 C9 . 122.9(10) yes
N7 . C8 C17 . 110.4(9) yes
C9 . C8 C17 . 126.3(10) yes
C8 . C9 C10 . 122.1(11) yes
C8 . C9 C16 . 120.5(11) yes
C10 . C9 C16 . 116.7(10) yes
C9 . C10 O11 . 114.1(10) yes
C9 . C10 C13 . 120.6(11) yes
O11 . C10 C13 . 125.2(10) yes
C10 . O11 C12 . 115.9(9) yes
O11 . C12 H121 . 107.5 no
O11 . C12 H123 . 110.7 no
H121 . C12 H123 . 109.1 no
O11 . C12 H122 . 110.8 no
H121 . C12 H122 . 109.3 no
H123 . C12 H122 . 109.3 no
C10 . C13 C14 . 120.1(12) yes
C10 . C13 H131 . 119.1 no
C14 . C13 H131 . 120.9 no
C13 . C14 C15 . 121.5(12) yes
C13 . C14 H141 . 119.0 no
C15 . C14 H141 . 119.6 no
C14 . C15 C16 . 119.4(12) yes
C14 . C15 H151 . 121.5 no
C16 . C15 H151 . 119.2 no
C9 . C16 C15 . 121.7(11) yes
C9 . C16 H161 . 119.0 no
C15 . C16 H161 . 119.3 no
C8 . C17 C18 . 105.7(10) yes
C8 . C17 H171 . 126.3 no
C18 . C17 H171 . 127.9 no
N6 . C18 C17 . 108.0(9) yes
N6 . C18 C19 . 121.3(9) yes
C17 . C18 C19 . 130.8(10) yes
C18 . C19 C20 . 120.5(10) yes
C18 . C19 C24 . 121.5(10) yes
C20 . C19 C24 . 118.0(10) yes
C19 . C20 C21 . 119.9(11) yes
C19 . C20 H201 . 119.8 no
C21 . C20 H201 . 120.3 no
C20 . C21 C22 . 118.2(12) yes
C20 . C21 H211 . 120.3 no
C22 . C21 H211 . 121.5 no
C21 . C22 C23 . 123.7(12) yes
C21 . C22 H221 . 117.9 no
C23 . C22 H221 . 118.4 no
C22 . C23 C24 . 118.2(12) yes
C22 . C23 H231 . 121.6 no
C24 . C23 H231 . 120.2 no
C19 . C24 C23 . 121.9(11) yes
C19 . C24 O25 . 115.1(9) yes
C23 . C24 O25 . 123.0(10) yes
C24 . O25 C26 . 118.0(9) yes
O25 . C26 H261 . 109.5 no
O25 . C26 H262 . 110.0 no
H261 . C26 H262 . 109.8 no
O25 . C26 H263 . 109.4 no
H261 . C26 H263 . 109.0 no
H262 . C26 H263 . 109.2 no
C5 . N27 N28 . 118.5(8) yes
C5 . N27 C31 . 125.2(9) yes
N28 . N27 C31 . 112.6(9) yes
Fe1 . N28 N27 . 114.6(7) yes
Fe1 . N28 C29 . 126.9(7) yes
N27 . N28 C29 . 107.1(9) yes
N28 . C29 C30 . 108.1(10) yes
N28 . C29 C40 . 121.7(10) yes
C30 . C29 C40 . 130.2(11) yes
C29 . C30 C31 . 107.8(10) yes
C29 . C30 H301 . 125.4 no
C31 . C30 H301 . 126.7 no
C30 . C31 N27 . 104.3(9) yes
C30 . C31 C32 . 129.0(10) yes
N27 . C31 C32 . 126.7(11) yes
C31 . C32 C33 . 126.1(10) yes
C31 . C32 C39 . 116.3(11) yes
C33 . C32 C39 . 117.6(10) yes
C32 . C33 O34 . 116.2(9) yes
C32 . C33 C36 . 121.1(10) yes
O34 . C33 C36 . 122.8(11) yes
C33 . O34 C35 . 118.7(9) yes
O34 . C35 H352 . 109.2 no
O34 . C35 H351 . 110.5 no
H352 . C35 H351 . 109.7 no
O34 . C35 H353 . 108.4 no
H352 . C35 H353 . 109.3 no
H351 . C35 H353 . 109.7 no
C33 . C36 C37 . 120.7(12) yes
C33 . C36 H361 . 119.5 no
C37 . C36 H361 . 119.8 no
C36 . C37 C38 . 119.7(11) yes
C36 . C37 H371 . 120.4 no
C38 . C37 H371 . 119.8 no
C37 . C38 C39 . 122.4(11) yes
C37 . C38 H381 . 119.7 no
C39 . C38 H381 . 117.9 no
C32 . C39 C38 . 118.3(12) yes
C32 . C39 H391 . 120.4 no
C38 . C39 H391 . 121.2 no
C29 . C40 C41 . 119.9(11) yes
C29 . C40 C45 . 122.0(11) yes
C41 . C40 C45 . 117.8(11) yes
C40 . C41 C42 . 120.6(12) yes
C40 . C41 H411 . 119.0 no
C42 . C41 H411 . 120.4 no
C41 . C42 C43 . 119.4(12) yes
C41 . C42 H421 . 119.8 no
C43 . C42 H421 . 120.8 no
C42 . C43 C44 . 120.5(13) yes
C42 . C43 H431 . 120.5 no
C44 . C43 H431 . 119.0 no
C43 . C44 C45 . 120.0(13) yes
C43 . C44 H441 . 120.2 no
C45 . C44 H441 . 119.7 no
C40 . C45 C44 . 121.4(12) yes
C40 . C45 O46 . 114.4(11) yes
C44 . C45 O46 . 124.2(12) yes
C45 . O46 C47 . 115.3(10) yes
O46 . C47 H471 . 107.7 no
O46 . C47 H472 . 108.8 no
H471 . C47 H472 . 110.6 no
O46 . C47 H473 . 109.8 no
H471 . C47 H473 . 110.0 no
H472 . C47 H473 . 109.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N28 2_555 2.206(9) yes
Fe1 N7 2_555 2.286(8) yes
Fe1 O2 2_555 2.003(8) yes
Fe1 O2 . 2.003(8) yes
Fe1 N7 . 2.286(8) yes
Fe1 N28 . 2.206(9) yes
O2 C3 . 1.275(12) yes
C3 O4 . 1.243(13) yes
C3 C5 . 1.529(15) yes
C5 N6 . 1.428(14) yes
C5 N27 . 1.465(14) yes
C5 H51 . 0.984 no
N6 N7 . 1.384(12) yes
N6 C18 . 1.384(13) yes
N7 C8 . 1.337(13) yes
C8 C9 . 1.458(15) yes
C8 C17 . 1.447(15) yes
C9 C10 . 1.423(15) yes
C9 C16 . 1.402(16) yes
C10 O11 . 1.378(13) yes
C10 C13 . 1.344(15) yes
O11 C12 . 1.430(13) yes
C12 H121 . 0.960 no
C12 H123 . 0.963 no
C12 H122 . 0.958 no
C13 C14 . 1.395(17) yes
C13 H131 . 0.933 no
C14 C15 . 1.338(16) yes
C14 H141 . 0.935 no
C15 C16 . 1.375(16) yes
C15 H151 . 0.933 no
C16 H161 . 0.929 no
C17 C18 . 1.340(15) yes
C17 H171 . 0.938 no
C18 C19 . 1.461(14) yes
C19 C20 . 1.408(15) yes
C19 C24 . 1.403(14) yes
C20 C21 . 1.440(16) yes
C20 H201 . 0.939 no
C21 C22 . 1.361(18) yes
C21 H211 . 0.930 no
C22 C23 . 1.366(18) yes
C22 H221 . 0.936 no
C23 C24 . 1.399(16) yes
C23 H231 . 0.942 no
C24 O25 . 1.397(13) yes
O25 C26 . 1.414(14) yes
C26 H261 . 0.957 no
C26 H262 . 0.963 no
C26 H263 . 0.960 no
N27 N28 . 1.352(12) yes
N27 C31 . 1.372(13) yes
N28 C29 . 1.355(14) yes
C29 C30 . 1.414(16) yes
C29 C40 . 1.453(16) yes
C30 C31 . 1.406(16) yes
C30 H301 . 0.940 no
C31 C32 . 1.440(15) yes
C32 C33 . 1.378(16) yes
C32 C39 . 1.429(16) yes
C33 O34 . 1.376(12) yes
C33 C36 . 1.390(15) yes
O34 C35 . 1.436(13) yes
C35 H352 . 0.963 no
C35 H351 . 0.965 no
C35 H353 . 0.966 no
C36 C37 . 1.337(17) yes
C36 H361 . 0.934 no
C37 C38 . 1.356(18) yes
C37 H371 . 0.932 no
C38 C39 . 1.376(17) yes
C38 H381 . 0.935 no
C39 H391 . 0.937 no
C40 C41 . 1.402(16) yes
C40 C45 . 1.400(17) yes
C41 C42 . 1.404(16) yes
C41 H411 . 0.936 no
C42 C43 . 1.380(18) yes
C42 H421 . 0.934 no
C43 C44 . 1.388(17) yes
C43 H431 . 0.933 no
C44 C45 . 1.372(17) yes
C44 H441 . 0.931 no
C45 O46 . 1.366(14) yes
O46 C47 . 1.424(14) yes
C47 H471 . 0.963 no
C47 H472 . 0.969 no
C47 H473 . 0.965 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_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
C5 H51 C20 . 123 0.98 2.46 3.099(19) yes
C5 H51 O34 . 132 0.98 2.34 3.088(19) yes
C12 H123 O34 1_455 134 0.96 2.51 3.258(19) yes
C21 H211 O4 2_554 134 0.93 2.42 3.137(19) yes
C41 H411 O11 2_555 139 0.94 2.59 3.355(19) yes
