#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203718.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_7203718
loop_
_publ_author_name
'Jérôme Elhaïk'
'Colin A. Kilner'
'Malcolm A. Halcrow'
_publ_section_title
;
 An iron(ii) complex salt that crystallises in three crystal forms, one
 of which undergoes a sterically controlled incomplete spin-state
 transition on cooling
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              151
_journal_paper_doi               10.1039/b417718e
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C26 H26 Fe N10 O4, 2[Cl O4], 0.75[C2 H3 N]'
_chemical_formula_sum            'C27.5 H28.25 Cl2 Fe N10.75 O12'
_chemical_formula_weight         828.11
_chemical_name_common
;
Bis(2,6-bis(3-hydroxymethylpyrazol-1-yl)pyridine)iron(ii)
diperchlorate acetonitrile solvate
;
_chemical_name_systematic
;
Bis[2,6-bis(3-hydroxymethylpyrazol-1-yl)pyridine]iron(II) diperchlorate
acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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                 107.3812(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4565(2)
_cell_length_b                   11.6040(1)
_cell_length_c                   27.9163(3)
_cell_measurement_reflns_used    53260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.00
_cell_volume                     6942.41(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Area detector 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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53260
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular Prism'
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.0134(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1714P)²+17.2852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2691
_reflns_number_gt                5732
_reflns_number_total             6821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417718e.txt
_cod_data_source_block           je41100
_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      'C 2/c'
_cod_original_formula_sum        'C27.50 H28.25 Cl2 Fe N10.75 O12'
_cod_database_code               7203718
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 Fe 0.58251(3) 0.31505(5) 0.64102(3) 0.0479(3) Uani 1 1 d . . .
N2 N 0.59105(15) 0.4673(3) 0.67783(13) 0.0412(8) Uani 1 1 d . . .
C3 C 0.54057(19) 0.5248(4) 0.68030(16) 0.0437(9) Uani 1 1 d . . .
C4 C 0.5445(2) 0.6270(4) 0.70669(17) 0.0535(11) Uani 1 1 d . . .
H4 H 0.5081 0.6673 0.7078 0.064 Uiso 1 1 calc R . .
C5 C 0.6038(2) 0.6681(4) 0.73143(18) 0.0536(11) Uani 1 1 d . . .
H5 H 0.6081 0.7380 0.7499 0.064 Uiso 1 1 calc R C .
C6 C 0.6565(2) 0.6093(4) 0.72971(17) 0.0502(10) Uani 1 1 d . . .
H6 H 0.6971 0.6364 0.7470 0.060 Uiso 1 1 calc R . .
C7 C 0.64732(18) 0.5093(4) 0.70178(16) 0.0429(9) Uani 1 1 d . . .
N8 N 0.48524(16) 0.4711(3) 0.65299(15) 0.0490(9) Uani 1 1 d . A .
N9 N 0.48904(16) 0.3673(3) 0.63083(15) 0.0516(9) Uani 1 1 d . A .
C10 C 0.4304(2) 0.3335(4) 0.60925(18) 0.0604(14) Uani 1 1 d D . .
C11 C 0.3890(2) 0.4185(5) 0.61814(19) 0.0660(15) Uani 1 1 d . A .
H11 H 0.3447 0.4158 0.6072 0.079 Uiso 1 1 calc R . .
C12 C 0.4250(2) 0.5041(5) 0.64528(19) 0.0582(13) Uani 1 1 d . . .
H12 H 0.4109 0.5732 0.6566 0.070 Uiso 1 1 calc R A .
C13A C 0.4163(8) 0.2231(12) 0.5798(6) 0.093(12) Uani 0.50 1 d PD A 1
H13A H 0.4555 0.1888 0.5769 0.112 Uiso 0.50 1 calc PR A 1
H13B H 0.3967 0.1672 0.5972 0.112 Uiso 0.50 1 calc PR A 1
O14A O 0.3743(6) 0.2478(13) 0.5300(4) 0.121(4) Uani 0.50 1 d PD A 1
H14A H 0.3952 0.2573 0.5098 0.181 Uiso 0.50 1 calc PR A 1
C13B C 0.4090(16) 0.226(2) 0.5813(11) 0.031(6) Uiso 0.20 1 d PD A 2
H13C H 0.3634 0.2282 0.5651 0.037 Uiso 0.20 1 calc PR A 2
H13D H 0.4189 0.1589 0.6042 0.037 Uiso 0.20 1 calc PR A 2
O14B O 0.4429(8) 0.2165(15) 0.5420(6) 0.057(4) Uiso 0.20 1 d PD A 2
H14B H 0.4461 0.2822 0.5304 0.069 Uiso 0.20 1 calc PR A 2
C13C C 0.4236(6) 0.2168(9) 0.5843(5) 0.100(18) Uiso 0.30 1 d PD A 3
H13E H 0.4462 0.2171 0.5588 0.120 Uiso 0.30 1 calc PR A 3
H13F H 0.4432 0.1579 0.6098 0.120 Uiso 0.30 1 calc PR A 3
O14C O 0.3596(6) 0.1852(9) 0.5605(5) 0.072(3) Uiso 0.30 1 d PRD A 3
H14C H 0.3369 0.2143 0.5764 0.108 Uiso 0.30 1 d PR A 3
N15 N 0.69544(15) 0.4414(3) 0.69374(14) 0.0446(8) Uani 1 1 d . B .
N16 N 0.67970(17) 0.3408(3) 0.66718(15) 0.0480(9) Uani 1 1 d . B .
C17 C 0.7337(2) 0.2986(4) 0.6647(2) 0.0548(12) Uani 1 1 d D . .
C18 C 0.7828(2) 0.3719(5) 0.6884(2) 0.0641(13) Uani 1 1 d . B .
H18 H 0.8256 0.3612 0.6912 0.077 Uiso 1 1 calc R . .
C19 C 0.7577(2) 0.4607(5) 0.7066(2) 0.0610(13) Uani 1 1 d . . .
H19 H 0.7794 0.5247 0.7249 0.073 Uiso 1 1 calc R B .
C20A C 0.7377(2) 0.1843(4) 0.6415(2) 0.056(3) Uani 0.60 1 d PD B 1
H20A H 0.7114 0.1824 0.6061 0.067 Uiso 0.60 1 calc PR B 1
H20B H 0.7813 0.1661 0.6431 0.067 Uiso 0.60 1 calc PR B 1
H20C H 0.7133 0.2210 0.5956 0.067 Uiso 0.25 1 d PR . .
H20D H 0.7049 0.1364 0.6383 0.067 Uiso 0.25 1 d PR . .
H20E H 0.7024 0.1387 0.6364 0.067 Uiso 0.15 1 d PR . .
H20F H 0.7740 0.1607 0.6400 0.067 Uiso 0.15 1 d PR . .
O21A O 0.7142(2) 0.1030(4) 0.6724(2) 0.084(2) Uani 0.60 1 d PRD B 1
H21A H 0.7271 0.0363 0.6693 0.126 Uiso 0.60 1 d PR B 1
C20B C 0.7321(2) 0.1965(4) 0.6311(2) 0.118(11) Uiso 0.40 1 d PRD B .
O21B O 0.7931(7) 0.1465(15) 0.6358(7) 0.080(4) Uiso 0.25 1 d PD B 2
H21B H 0.8083 0.1776 0.6149 0.120 Uiso 0.25 1 calc PR B 2
O21C O 0.7138(9) 0.2280(17) 0.5785(5) 0.049(4) Uiso 0.15 1 d PD B 3
H21C H 0.7453 0.2504 0.5708 0.073 Uiso 0.15 1 calc PR B 3
N22 N 0.57723(16) 0.1804(3) 0.59354(13) 0.0434(8) Uani 1 1 d . C .
C23 C 0.57609(19) 0.0720(4) 0.61032(15) 0.0487(10) Uani 1 1 d D . .
C24 C 0.5766(2) -0.0235(4) 0.5812(2) 0.0595(12) Uani 1 1 d . C .
H24 H 0.5766 -0.0994 0.5940 0.071 Uiso 1 1 calc R . .
C25 C 0.5773(3) -0.0037(4) 0.5328(2) 0.0649(14) Uani 1 1 d . . .
H25 H 0.5775 -0.0675 0.5116 0.078 Uiso 1 1 calc R C .
C26 C 0.5778(3) 0.1077(4) 0.51413(17) 0.0561(12) Uani 1 1 d . C .
H26 H 0.5780 0.1212 0.4806 0.067 Uiso 1 1 calc R . .
C27 C 0.5779(2) 0.1972(4) 0.54646(16) 0.0435(9) Uani 1 1 d . . .
N28A N 0.5743(10) 0.0502(9) 0.6589(4) 0.036(3) Uani 0.50 1 d PD C 1
N29A N 0.5820(7) 0.1465(9) 0.6859(4) 0.043(3) Uani 0.50 1 d PD C 1
C30A C 0.5806(5) 0.1112(9) 0.7311(4) 0.036(2) Uani 0.50 1 d PD C 1
C31A C 0.5743(4) -0.0083(8) 0.7323(4) 0.043(2) Uani 0.50 1 d PD C 1
H31A H 0.5722 -0.0539 0.7600 0.051 Uiso 0.50 1 calc PR C 1
C32A C 0.5716(5) -0.0462(9) 0.6852(4) 0.045(2) Uani 0.50 1 d PD C 1
H32A H 0.5686 -0.1236 0.6736 0.055 Uiso 0.50 1 calc PR C 1
C33A C 0.5880(4) 0.1935(10) 0.7736(3) 0.047(2) Uani 0.50 1 d PD C 1
H33A H 0.5534 0.1823 0.7883 0.057 Uiso 0.50 1 calc PR C 1
H33B H 0.6276 0.1767 0.8001 0.057 Uiso 0.50 1 calc PR C 1
O34A O 0.5884(7) 0.3103(11) 0.7581(6) 0.052(4) Uani 0.50 1 d PD C 1
H34A H 0.6252 0.3352 0.7669 0.079 Uiso 0.50 1 calc PR C 1
N28B N 0.5774(9) 0.0903(11) 0.6613(4) 0.043(3) Uani 0.50 1 d PD C 2
N29B N 0.5784(6) 0.1945(10) 0.6843(3) 0.046(3) Uani 0.50 1 d PD C 2
C30B C 0.5782(5) 0.1825(10) 0.7325(3) 0.053(3) Uani 0.50 1 d PD C 2
C31B C 0.5771(6) 0.0648(12) 0.7411(4) 0.052(3) Uani 0.50 1 d PD C 2
H31B H 0.5777 0.0285 0.7718 0.062 Uiso 0.50 1 calc PR C 2
C32B C 0.5748(5) 0.0108(11) 0.6970(4) 0.061(4) Uani 0.50 1 d PD C 2
H32B H 0.5718 -0.0702 0.6918 0.074 Uiso 0.50 1 calc PR C 2
C33B C 0.5814(10) 0.2831(14) 0.7658(7) 0.051(5) Uani 0.50 1 d PD C 2
H33C H 0.5807 0.2544 0.7990 0.061 Uiso 0.50 1 calc PR C 2
H33D H 0.6221 0.3217 0.7706 0.061 Uiso 0.50 1 calc PR C 2
O34B O 0.5320(4) 0.3698(8) 0.7488(3) 0.075(2) Uani 0.50 1 d PD C 2
H34B H 0.5021 0.3417 0.7261 0.112 Uiso 0.50 1 calc PR C 2
N35 N 0.57924(17) 0.3134(3) 0.53444(13) 0.0419(8) Uani 1 1 d . C .
N36 N 0.58049(15) 0.3941(3) 0.57045(12) 0.0411(8) Uani 1 1 d . C .
C37 C 0.5803(2) 0.4959(4) 0.54847(17) 0.0484(10) Uani 1 1 d D . .
C38 C 0.5801(3) 0.4808(4) 0.49871(19) 0.0577(12) Uani 1 1 d . C .
H38 H 0.5807 0.5397 0.4752 0.069 Uiso 1 1 calc R . .
C39 C 0.5790(2) 0.3645(4) 0.49045(16) 0.0515(11) Uani 1 1 d . . .
H39 H 0.5781 0.3268 0.4601 0.062 Uiso 1 1 calc R C .
C40A C 0.5839(7) 0.6081(7) 0.5767(4) 0.076(6) Uani 0.70 1 d PD C 1
H40A H 0.5534 0.6077 0.5960 0.091 Uiso 0.70 1 calc PR C 1
H40B H 0.6262 0.6185 0.6004 0.091 Uiso 0.70 1 calc PR C 1
O41A O 0.5696(5) 0.7015(5) 0.5401(2) 0.079(2) Uani 0.70 1 d PD C 1
H41A H 0.5308 0.7098 0.5287 0.118 Uiso 0.70 1 calc PR C 1
C40B C 0.5782(7) 0.6103(10) 0.5722(6) 0.044(8) Uiso 0.30 1 d PD C 2
H40C H 0.5342 0.6301 0.5684 0.053 Uiso 0.30 1 calc PR C 2
H40D H 0.6003 0.6045 0.6086 0.053 Uiso 0.30 1 calc PR C 2
O41B O 0.6061(7) 0.7023(10) 0.5511(6) 0.067(4) Uiso 0.30 1 d PRD C 2
H41B H 0.6344 0.7340 0.5740 0.101 Uiso 0.30 1 d PR C 2
Cl42A Cl 0.9229(4) 0.3452(10) 0.6283(3) 0.0419(19) Uani 0.50 1 d PD D 1
O43A O 0.9233(6) 0.4664(9) 0.6303(7) 0.088(6) Uani 0.50 1 d PD D 1
O44A O 0.9217(13) 0.303(2) 0.6754(6) 0.070(7) Uani 0.50 1 d PD D 1
O45A O 0.9779(7) 0.3032(18) 0.6183(8) 0.102(8) Uani 0.50 1 d PD D 1
O46A O 0.8684(5) 0.3080(12) 0.5902(5) 0.063(3) Uani 0.50 1 d PD D 1
Cl42B Cl 0.9208(5) 0.3342(12) 0.6289(4) 0.061(3) Uani 0.50 1 d PD E 2
O43B O 0.9213(11) 0.4548(13) 0.6260(11) 0.175(13) Uani 0.50 1 d PD E 2
O44B O 0.9306(13) 0.3051(18) 0.6803(6) 0.061(5) Uani 0.50 1 d PD E 2
O45B O 0.9728(5) 0.2894(12) 0.6140(5) 0.045(3) Uani 0.50 1 d PD E 2
O46B O 0.8639(7) 0.289(2) 0.5986(8) 0.135(10) Uani 0.50 1 d PD E 2
Cl47A Cl 0.7566(3) 0.2967(6) 0.8406(3) 0.086(2) Uiso 0.40 1 d PD F 1
O48A O 0.7364(9) 0.4075(11) 0.8483(8) 0.138(6) Uiso 0.40 1 d PD F 1
O49A O 0.7293(7) 0.2709(13) 0.7864(4) 0.090(4) Uiso 0.40 1 d PD F 1
O50A O 0.8213(5) 0.2952(13) 0.8461(6) 0.106(4) Uiso 0.40 1 d PD F 1
O51A O 0.7292(8) 0.2230(14) 0.8666(6) 0.148(6) Uiso 0.40 1 d PD F 1
Cl47B Cl 0.76060(18) 0.3349(5) 0.83109(12) 0.0851(10) Uani 0.60 1 d PD G 2
O48B O 0.7061(4) 0.4071(7) 0.8126(3) 0.096(2) Uani 0.60 1 d PD G 2
O49B O 0.7394(5) 0.2240(9) 0.8094(7) 0.165(7) Uani 0.60 1 d PD G 2
O50B O 0.8125(5) 0.3722(13) 0.8218(3) 0.156(6) Uani 0.60 1 d PD G 2
O51B O 0.7681(4) 0.3323(14) 0.8832(3) 0.162(6) Uani 0.60 1 d PD G 2
C52A C 0.7508(14) 0.028(3) 0.9172(11) 0.037(7) Uiso 0.20 1 d P H 1
C52B C 0.755(2) -0.125(5) 0.9958(18) 0.043(9) Uiso 0.10 1 d P I 2
C52C C 0.731(3) -0.021(6) 1.020(3) 0.044(18) Uiso 0.10 1 d P J 3
C52D C 0.730(2) 0.039(4) 1.0107(15) 0.031(9) Uiso 0.10 1 d P K 4
C52E C 0.746(2) -0.031(5) 1.0277(18) 0.024(11) Uiso 0.10 1 d P L 5
C52F C 0.7661(7) 0.0721(15) 0.9722(6) 0.026(3) Uiso 0.20 1 d P M 6
C52G C 0.755(3) -0.004(10) 0.931(4) 0.033(18) Uiso 0.10 1 d P N 7
C52H C 0.750(4) 0.018(9) 0.939(4) 0.035(18) Uiso 0.10 1 d P O 8
C52I C 0.750(3) 0.024(6) 0.992(3) 0.053(14) Uiso 0.10 1 d P P 9
C52J C 0.758(2) -0.205(4) 0.9948(17) 0.048(9) Uiso 0.10 1 d P . 10
C52K C 0.7481(14) -0.065(3) 0.9852(13) 0.019(6) Uiso 0.10 1 d P Q 11
C52L C 0.7480(16) -0.079(4) 1.0123(17) 0.029(7) Uiso 0.10 1 d P R 12
C52M C 0.746(3) 0.002(6) 0.961(3) 0.058(15) Uiso 0.10 1 d P S 13
C52N C 0.736(3) 0.032(6) 0.928(4) 0.046(18) Uiso 0.10 1 d P T 14
C52O C 0.7492(18) 0.013(4) 1.0148(17) 0.013(6) Uiso 0.10 1 d P U 15
C52P C 0.759(2) -0.024(5) 0.943(3) 0.028(14) Uiso 0.10 1 d P V 16
C52Q C 0.7397(19) -0.018(5) 0.997(2) 0.028(9) Uiso 0.10 1 d P W 17
C52R C 0.8226(16) 0.273(3) 0.9676(13) 0.032(7) Uiso 0.10 1 d P X 18
C52S C 0.8013(5) 0.1581(10) 0.9831(4) 0.020(2) Uiso 0.25 1 d P Y 19
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'
Fe Fe 0.3463 0.8444 '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'
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
_geom_angle_publ_flag
N29B Fe1 N2 109.9(3) . . ?
N29B Fe1 N22 80.9(3) . . ?
N2 Fe1 N22 169.08(14) . . ?
N29B Fe1 N16 97.4(4) . . ?
N2 Fe1 N16 76.65(14) . . ?
N22 Fe1 N16 100.82(15) . . ?
N29B Fe1 N9 93.6(4) . . ?
N2 Fe1 N9 76.03(15) . . ?
N22 Fe1 N9 105.67(15) . . ?
N16 Fe1 N9 152.62(16) . . ?
N29B Fe1 N36 156.3(3) . . ?
N2 Fe1 N36 93.75(13) . . ?
N22 Fe1 N36 75.53(13) . . ?
N16 Fe1 N36 89.61(14) . . ?
N9 Fe1 N36 90.35(14) . . ?
N2 Fe1 N29A 118.4(3) . . ?
N22 Fe1 N29A 72.2(3) . . ?
N16 Fe1 N29A 96.0(4) . . ?
N9 Fe1 N29A 98.6(4) . . ?
N36 Fe1 N29A 147.8(3) . . ?
C7 N2 C3 118.9(4) . . ?
C7 N2 Fe1 120.4(3) . . ?
C3 N2 Fe1 120.7(3) . . ?
N2 C3 C4 122.4(4) . . ?
N2 C3 N8 112.3(4) . . ?
C4 C3 N8 125.3(4) . . ?
C3 C4 C5 117.2(4) . . ?
C6 C5 C4 121.2(4) . . ?
C7 C6 C5 116.9(4) . . ?
N2 C7 C6 123.4(4) . . ?
N2 C7 N15 111.9(4) . . ?
C6 C7 N15 124.7(4) . . ?
C12 N8 N9 111.7(4) . . ?
C12 N8 C3 129.9(4) . . ?
N9 N8 C3 118.3(3) . . ?
C10 N9 N8 106.0(4) . . ?
C10 N9 Fe1 141.4(4) . . ?
N8 N9 Fe1 112.6(2) . . ?
N9 C10 C11 109.0(5) . . ?
N9 C10 C13B 127.5(15) . . ?
C11 C10 C13B 123.5(14) . . ?
N9 C10 C13A 121.0(8) . . ?
C11 C10 C13A 130.0(8) . . ?
N9 C10 C13C 114.9(7) . . ?
C11 C10 C13C 136.0(6) . . ?
C12 C11 C10 106.9(4) . . ?
N8 C12 C11 106.3(5) . . ?
O14A C13A C10 108.9(12) . . ?
C10 C13B O14B 106.9(15) . . ?
O14C C13C C10 113.0(5) . . ?
C19 N15 N16 111.3(4) . . ?
C19 N15 C7 130.2(4) . . ?
N16 N15 C7 118.4(3) . . ?
C17 N16 N15 104.5(4) . . ?
C17 N16 Fe1 142.9(4) . . ?
N15 N16 Fe1 112.4(2) . . ?
N16 C17 C18 110.8(4) . . ?
N16 C17 C20A 121.6(5) . . ?
C18 C17 C20A 127.4(4) . . ?
N16 C17 C20B 118.0(5) . . ?
C18 C17 C20B 130.2(4) . . ?
C19 C18 C17 106.6(4) . . ?
C18 C19 N15 106.8(5) . . ?
O21A C20A C17 103.6(3) . . ?
O21C C20B C17 112.3(8) . . ?
O21B C20B C17 114.2(8) . . ?
C27 N22 C23 119.2(4) . . ?
C27 N22 Fe1 121.0(3) . . ?
C23 N22 Fe1 119.7(3) . . ?
N22 C23 C24 122.9(4) . . ?
N22 C23 N28A 121.2(6) . . ?
C24 C23 N28A 115.9(6) . . ?
N22 C23 N28B 102.2(6) . . ?
C24 C23 N28B 134.8(6) . . ?
C25 C24 C23 116.7(4) . . ?
C24 C25 C26 121.7(5) . . ?
C27 C26 C25 116.9(4) . . ?
N22 C27 C26 122.6(4) . . ?
N22 C27 N35 112.7(4) . . ?
C26 C27 N35 124.7(4) . . ?
N29A N28A C32A 114.1(8) . . ?
N29A N28A C23 111.2(8) . . ?
C32A N28A C23 134.4(9) . . ?
N28A N29A C30A 104.0(9) . . ?
N28A N29A Fe1 115.0(7) . . ?
C30A N29A Fe1 140.5(9) . . ?
N29A C30A C31A 110.9(9) . . ?
N29A C30A C33A 121.8(9) . . ?
C31A C30A C33A 127.3(9) . . ?
C32A C31A C30A 105.9(9) . . ?
N28A C32A C31A 105.0(9) . . ?
O34A C33A C30A 112.1(9) . . ?
N29B N28B C32B 104.7(9) . . ?
N29B N28B C23 126.3(8) . . ?
C32B N28B C23 129.0(10) . . ?
C30B N29B N28B 111.8(10) . . ?
C30B N29B Fe1 137.3(9) . . ?
N28B N29B Fe1 110.9(6) . . ?
N29B C30B C31B 106.1(9) . . ?
N29B C30B C33B 121.9(12) . . ?
C31B C30B C33B 131.9(11) . . ?
C32B C31B C30B 107.1(10) . . ?
C31B C32B N28B 110.3(10) . . ?
O34B C33B C30B 116.6(13) . . ?
C39 N35 N36 111.0(3) . . ?
C39 N35 C27 130.1(4) . . ?
N36 N35 C27 118.9(3) . . ?
C37 N36 N35 105.8(3) . . ?
C37 N36 Fe1 142.5(3) . . ?
N35 N36 Fe1 111.7(2) . . ?
N36 C37 C38 110.2(4) . . ?
N36 C37 C40B 125.5(7) . . ?
C38 C37 C40B 124.2(7) . . ?
N36 C37 C40A 122.2(5) . . ?
C38 C37 C40A 127.5(5) . . ?
C39 C38 C37 106.6(4) . . ?
N35 C39 C38 106.4(4) . . ?
O41A C40A C37 108.0(7) . . ?
O41B C40B C37 113.6(6) . . ?
O43A Cl42A O44A 108.1(11) . . ?
O43A Cl42A O46A 108.9(8) . . ?
O44A Cl42A O46A 109.8(12) . . ?
O43A Cl42A O45A 110.7(11) . . ?
O44A Cl42A O45A 108.8(11) . . ?
O46A Cl42A O45A 110.5(10) . . ?
O43B Cl42B O46B 111.0(13) . . ?
O43B Cl42B O44B 107.1(12) . . ?
O46B Cl42B O44B 110.9(13) . . ?
O43B Cl42B O45B 108.8(11) . . ?
O46B Cl42B O45B 111.0(11) . . ?
O44B Cl42B O45B 108.0(10) . . ?
O51A Cl47A O48A 105.8(11) . . ?
O51A Cl47A O50A 122.8(10) . . ?
O48A Cl47A O50A 111.3(10) . . ?
O51A Cl47A O49A 107.3(10) . . ?
O48A Cl47A O49A 106.7(10) . . ?
O50A Cl47A O49A 101.9(9) . . ?
O50B Cl47B O51B 111.3(6) . . ?
O50B Cl47B O49B 113.7(7) . . ?
O51B Cl47B O49B 109.7(9) . . ?
O50B Cl47B O48B 115.9(8) . . ?
O51B Cl47B O48B 102.1(6) . . ?
O49B Cl47B O48B 103.3(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N29B 1.869(11) . ?
Fe1 N2 2.024(4) . ?
Fe1 N22 2.030(4) . ?
Fe1 N16 2.106(4) . ?
Fe1 N9 2.121(4) . ?
Fe1 N36 2.161(3) . ?
Fe1 N29A 2.324(10) . ?
N2 C7 1.333(5) . ?
N2 C3 1.335(5) . ?
C3 C4 1.385(7) . ?
C3 N8 1.396(6) . ?
C4 C5 1.388(7) . ?
C5 C6 1.379(7) . ?
C6 C7 1.379(6) . ?
C7 N15 1.408(5) . ?
N8 C12 1.359(6) . ?
N8 N9 1.369(6) . ?
N9 C10 1.333(6) . ?
C10 C11 1.427(8) . ?
C10 C13B 1.475(18) . ?
C10 C13A 1.505(14) . ?
C10 C13C 1.511(11) . ?
C11 C12 1.360(8) . ?
C13A O14A 1.456(15) . ?
C13B O14B 1.514(19) . ?
C13C O14C 1.4388 . ?
N15 C19 1.354(6) . ?
N15 N16 1.371(5) . ?
N16 C17 1.329(6) . ?
C17 C18 1.392(8) . ?
C17 C20A 1.490(6) . ?
C17 C20B 1.506(6) . ?
C18 C19 1.345(8) . ?
C20A O21A 1.478(12) . ?
C20B O21C 1.447(14) . ?
C20B O21B 1.456(13) . ?
N22 C27 1.333(5) . ?
N22 C23 1.345(6) . ?
C23 C24 1.376(7) . ?
C23 N28A 1.392(8) . ?
C23 N28B 1.431(8) . ?
C24 C25 1.375(8) . ?
C25 C26 1.396(7) . ?
C26 C27 1.375(6) . ?
C27 N35 1.393(5) . ?
N28A N29A 1.329(9) . ?
N28A C32A 1.350(8) . ?
N29A C30A 1.338(9) . ?
C30A C31A 1.395(8) . ?
C30A C33A 1.493(12) . ?
C31A C32A 1.369(9) . ?
C33A O34A 1.423(12) . ?
N28B N29B 1.365(9) . ?
N28B C32B 1.372(9) . ?
N29B C30B 1.355(9) . ?
C30B C31B 1.388(9) . ?
C30B C33B 1.480(17) . ?
C31B C32B 1.369(10) . ?
C33B O34B 1.468(18) . ?
N35 C39 1.361(5) . ?
N35 N36 1.368(5) . ?
N36 C37 1.330(5) . ?
C37 C38 1.399(7) . ?
C37 C40B 1.491(12) . ?
C37 C40A 1.511(10) . ?
C38 C39 1.368(7) . ?
C40A O41A 1.458(9) . ?
C40B O41B 1.4486 . ?
Cl42A O43A 1.408(12) . ?
Cl42A O44A 1.411(12) . ?
Cl42A O46A 1.428(10) . ?
Cl42A O45A 1.431(12) . ?
Cl42B O43B 1.402(14) . ?
Cl42B O46B 1.407(14) . ?
Cl42B O44B 1.425(13) . ?
Cl42B O45B 1.447(11) . ?
Cl47A O51A 1.380(12) . ?
Cl47A O48A 1.401(13) . ?
Cl47A O50A 1.413(12) . ?
Cl47A O49A 1.483(12) . ?
Cl47B O50B 1.340(8) . ?
Cl47B O51B 1.414(8) . ?
Cl47B O49B 1.442(9) . ?
Cl47B O48B 1.445(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14A H14A O41A 0.84 1.86 2.687(14) 169.5 5_666
O14B H14B O41B 0.84 2.23 2.67(2) 112.8 5_666
O14C H14C O51A 0.84 2.48 3.28(2) 158.2 2_656
O21A H21A O48A 0.84 1.84 2.664(17) 166.1 4_646
O21B H21B O46B 0.84 1.94 2.71(3) 150.5 .
O21C H21C O46B 0.84 2.58 3.32(3) 148.1 .
O34A H34A O49A 0.84 2.36 3.06(2) 141.3 .
O34B H34B N9 0.84 2.60 3.144(9) 123.3 .
O41A H41A N35 0.84 2.59 3.373(10) 156.7 5_666
O41B H41B O51B 0.84 2.44 3.244(18) 160.3 4_656
