#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203717.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_7203717
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                 107.6122(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.8535(2)
_cell_length_b                   11.6789(1)
_cell_length_c                   27.9986(3)
_cell_measurement_reflns_used    56828
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.02
_cell_volume                     7122.65(12)
_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      200(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  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56828
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.768
_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            Yellow
_exptl_crystal_density_diffrn    1.544
_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         0.788
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.0109(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1523P)²+3.8098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2341
_reflns_number_gt                5950
_reflns_number_total             8152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417718e.txt
_cod_data_source_block           je41200
_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               7203717
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 0.58389(2) 0.31821(4) 0.643588(17) 0.0463(2) Uani 1 1 d . . .
N2 N 0.59283(12) 0.4790(2) 0.67926(9) 0.0457(6) Uani 1 1 d . . .
C3 C 0.54367(15) 0.5350(3) 0.68280(11) 0.0483(7) Uani 1 1 d . . .
C4 C 0.54750(18) 0.6369(3) 0.70857(13) 0.0582(8) Uani 1 1 d . . .
H4 H 0.5118 0.6766 0.7101 0.070 Uiso 1 1 calc R . .
C5 C 0.6057(2) 0.6785(3) 0.73207(14) 0.0627(9) Uani 1 1 d . . .
H5 H 0.6103 0.7477 0.7507 0.075 Uiso 1 1 calc R . .
C6 C 0.65734(18) 0.6219(3) 0.72912(13) 0.0601(9) Uani 1 1 d . . .
H6 H 0.6974 0.6505 0.7452 0.072 Uiso 1 1 calc R . .
C7 C 0.64822(15) 0.5221(3) 0.70185(11) 0.0490(7) Uani 1 1 d . . .
N8 N 0.48810(13) 0.4798(2) 0.65769(10) 0.0521(6) Uani 1 1 d . A .
N9 N 0.48988(12) 0.3761(2) 0.63577(10) 0.0511(6) Uani 1 1 d . A .
C10 C 0.43177(16) 0.3469(3) 0.61526(13) 0.0571(8) Uani 1 1 d D . .
C11 C 0.39254(17) 0.4313(4) 0.62426(14) 0.0636(9) Uani 1 1 d . A .
H11 H 0.3489 0.4302 0.6139 0.076 Uiso 1 1 calc R . .
C12 C 0.42928(17) 0.5138(3) 0.65042(14) 0.0604(9) Uani 1 1 d . . .
H12 H 0.4165 0.5833 0.6618 0.073 Uiso 1 1 calc R A .
C13A C 0.4124(9) 0.2382(12) 0.5859(5) 0.082(8) Uani 0.55 1 d PD A 1
H13A H 0.4497 0.1936 0.5871 0.098 Uiso 0.55 1 calc PR A 1
H13B H 0.3879 0.1919 0.6025 0.098 Uiso 0.55 1 calc PR A 1
O14A O 0.3780(3) 0.2538(6) 0.5355(2) 0.0986(18) Uani 0.55 1 d PD A 1
H14A H 0.3998 0.2380 0.5170 0.148 Uiso 0.55 1 calc PR A 1
C13B C 0.4189(16) 0.233(2) 0.5888(10) 0.065(11) Uiso 0.35 1 d PD A 2
H13C H 0.4342 0.1719 0.6138 0.078 Uiso 0.35 1 calc PR A 2
H13D H 0.3738 0.2240 0.5749 0.078 Uiso 0.35 1 calc PR A 2
O14B O 0.4449(5) 0.2190(9) 0.5501(4) 0.098(3) Uiso 0.35 1 d PD A 2
H14B H 0.4485 0.2831 0.5377 0.147 Uiso 0.35 1 calc PR A 2
C13C C 0.4138(11) 0.2348(18) 0.5899(10) 0.031(14) Uiso 0.10 1 d PD A 3
H13E H 0.4307 0.2293 0.5614 0.037 Uiso 0.10 1 calc PR A 3
H13F H 0.4323 0.1727 0.6137 0.037 Uiso 0.10 1 calc PR A 3
O14C O 0.3509(11) 0.2186(18) 0.5724(10) 0.082(8) Uiso 0.10 1 d PRD A 3
H14C H 0.3342 0.2531 0.5912 0.123 Uiso 0.10 1 d PR A 3
N15 N 0.69616(13) 0.4559(2) 0.69405(10) 0.0528(6) Uani 1 1 d . B .
N16 N 0.68211(12) 0.3538(2) 0.66953(10) 0.0500(6) Uani 1 1 d . B .
C17 C 0.73548(16) 0.3140(3) 0.66644(13) 0.0552(8) Uani 1 1 d D . .
C18 C 0.78326(17) 0.3906(4) 0.68859(15) 0.0669(10) Uani 1 1 d . B .
H18 H 0.8254 0.3823 0.6910 0.080 Uiso 1 1 calc R . .
C19 C 0.75681(16) 0.4791(3) 0.70595(16) 0.0639(9) Uani 1 1 d . . .
H19 H 0.7771 0.5449 0.7232 0.077 Uiso 1 1 calc R B .
C20A C 0.7385(4) 0.1967(6) 0.6466(4) 0.070(3) Uani 0.70 1 d PD B 1
H20A H 0.7160 0.1949 0.6103 0.083 Uiso 0.70 1 calc PR B 1
H20B H 0.7818 0.1761 0.6510 0.083 Uiso 0.70 1 calc PR B 1
O21A O 0.7135(2) 0.1198(4) 0.6707(2) 0.0906(13) Uani 0.70 1 d PD B 1
H21A H 0.7117 0.0555 0.6569 0.136 Uiso 0.70 1 calc PR B 1
C20B C 0.745(2) 0.217(3) 0.6353(10) 0.061(19) Uiso 0.15 1 d PD B 2
H20C H 0.7897 0.2057 0.6418 0.073 Uiso 0.15 1 calc PR B 2
H20D H 0.7287 0.1461 0.6464 0.073 Uiso 0.15 1 calc PR B 2
O21B O 0.7176(11) 0.229(2) 0.5837(7) 0.093(6) Uiso 0.15 1 d PD B 2
H21B H 0.7261 0.2938 0.5746 0.139 Uiso 0.15 1 calc PR B 2
C20C C 0.7377(15) 0.211(3) 0.6345(13) 0.038(12) Uiso 0.15 1 d PD B 3
H20E H 0.7110 0.1502 0.6415 0.045 Uiso 0.15 1 calc PR B 3
H20F H 0.7207 0.2322 0.5988 0.045 Uiso 0.15 1 calc PR B 3
O21C O 0.7966(9) 0.1653(15) 0.6424(8) 0.076(5) Uiso 0.15 1 d PD B 3
H21C H 0.7961 0.0945 0.6477 0.114 Uiso 0.15 1 calc PR B 3
N22 N 0.57783(12) 0.17940(19) 0.59342(9) 0.0447(6) Uani 1 1 d . . .
C23 C 0.57628(15) 0.0725(3) 0.60972(12) 0.0496(7) Uani 1 1 d . . .
C24 C 0.57496(18) -0.0239(3) 0.57966(14) 0.0587(9) Uani 1 1 d . . .
H24 H 0.5734 -0.0995 0.5917 0.070 Uiso 1 1 calc R . .
C25 C 0.5761(2) -0.0027(3) 0.53175(15) 0.0648(10) Uani 1 1 d . . .
H25 H 0.5759 -0.0655 0.5102 0.078 Uiso 1 1 calc R . .
C26 C 0.57754(18) 0.1072(3) 0.51389(13) 0.0593(9) Uani 1 1 d . . .
H26 H 0.5780 0.1209 0.4806 0.071 Uiso 1 1 calc R . .
C27 C 0.57826(15) 0.1963(3) 0.54650(11) 0.0466(7) Uani 1 1 d . . .
N28 N 0.57494(13) 0.0665(2) 0.65901(10) 0.0523(6) Uani 1 1 d . C .
N29 N 0.57982(13) 0.1650(2) 0.68591(10) 0.0523(7) Uani 1 1 d . C .
C30 C 0.57859(15) 0.1319(4) 0.73133(12) 0.0588(9) Uani 1 1 d D . .
C31 C 0.57246(18) 0.0131(4) 0.73299(15) 0.0665(10) Uani 1 1 d . C .
H31 H 0.5700 -0.0309 0.7609 0.080 Uiso 1 1 calc R . .
C32 C 0.57071(19) -0.0268(3) 0.68774(15) 0.0654(10) Uani 1 1 d . . .
H32 H 0.5672 -0.1047 0.6775 0.078 Uiso 1 1 calc R C .
C33A C 0.5852(5) 0.2122(7) 0.7738(3) 0.074(3) Uani 0.80 1 d PD C 1
H33A H 0.5480 0.2088 0.7849 0.089 Uiso 0.80 1 calc PR C 1
H33B H 0.6209 0.1896 0.8023 0.089 Uiso 0.80 1 calc PR C 1
O34A O 0.5934(2) 0.3235(3) 0.75885(14) 0.0847(12) Uani 0.80 1 d PD C 1
H34A H 0.6299 0.3440 0.7726 0.127 Uiso 0.80 1 calc PR C 1
C33B C 0.5832(17) 0.233(2) 0.7662(10) 0.058(9) Uiso 0.20 1 d PD C 2
H33C H 0.5707 0.2062 0.7951 0.069 Uiso 0.20 1 calc PR C 2
H33D H 0.6271 0.2543 0.7792 0.069 Uiso 0.20 1 calc PR C 2
O34B O 0.5502(13) 0.3346(15) 0.7486(10) 0.123(8) Uiso 0.20 1 d PD C 2
H34B H 0.5457 0.3716 0.7730 0.185 Uiso 0.20 1 calc PR C 2
N35 N 0.58015(14) 0.3118(2) 0.53395(10) 0.0488(6) Uani 1 1 d . D .
N36 N 0.57977(12) 0.3935(2) 0.56874(9) 0.0466(6) Uani 1 1 d . D .
C37 C 0.57927(17) 0.4932(3) 0.54519(13) 0.0551(8) Uani 1 1 d D . .
C38 C 0.5806(2) 0.4744(3) 0.49632(14) 0.0693(11) Uani 1 1 d . D .
H38 H 0.5816 0.5311 0.4723 0.083 Uiso 1 1 calc R . .
C39 C 0.5801(2) 0.3601(3) 0.48993(13) 0.0643(10) Uani 1 1 d . . .
H39 H 0.5797 0.3207 0.4602 0.077 Uiso 1 1 calc R D .
C40A C 0.5737(4) 0.6071(4) 0.5695(2) 0.0550(14) Uani 0.70 1 d PD D 1
H40A H 0.5394 0.6027 0.5841 0.066 Uiso 0.70 1 calc PR D 1
H40B H 0.6118 0.6214 0.5971 0.066 Uiso 0.70 1 calc PR D 1
O41A O 0.5635(3) 0.6984(3) 0.53602(17) 0.0780(13) Uani 0.70 1 d PD D 1
H41A H 0.5921 0.7018 0.5230 0.117 Uiso 0.70 1 calc PR D 1
C40B C 0.5935(5) 0.6045(8) 0.5744(4) 0.050(5) Uiso 0.30 1 d PD D 2
H40C H 0.5583 0.6255 0.5862 0.060 Uiso 0.30 1 calc PR D 2
H40D H 0.6297 0.5931 0.6042 0.060 Uiso 0.30 1 calc PR D 2
O41B O 0.6054(5) 0.6934(8) 0.5459(4) 0.088(4) Uiso 0.30 1 d PRD D 2
H41B H 0.6427 0.7113 0.5567 0.132 Uiso 0.30 1 d PR D 2
Cl42A Cl 0.9163(6) 0.3473(9) 0.6267(4) 0.0566(18) Uani 0.50 1 d PD E 1
O43A O 0.9159(12) 0.4685(12) 0.6302(11) 0.144(9) Uani 0.50 1 d PD E 1
O44A O 0.9208(12) 0.302(2) 0.6752(6) 0.065(4) Uani 0.50 1 d PD E 1
O45A O 0.9689(8) 0.3088(19) 0.6130(8) 0.080(5) Uani 0.50 1 d PD E 1
O46A O 0.8627(7) 0.3052(19) 0.5910(6) 0.086(4) Uani 0.50 1 d PD E 1
Cl42B Cl 0.9226(6) 0.3401(9) 0.6301(4) 0.062(2) Uani 0.50 1 d PD F 2
O43B O 0.9202(8) 0.4610(10) 0.6240(9) 0.104(5) Uani 0.50 1 d PD F 2
O44B O 0.9308(13) 0.316(2) 0.6822(6) 0.072(5) Uani 0.50 1 d PD F 2
O45B O 0.9726(9) 0.2919(18) 0.6159(9) 0.076(5) Uani 0.50 1 d PD F 2
O46B O 0.8667(8) 0.2892(19) 0.6006(8) 0.112(7) Uani 0.50 1 d PD F 2
Cl47A Cl 0.7589(2) 0.3092(4) 0.84302(17) 0.0804(11) Uiso 0.40 1 d PD G 1
O48A O 0.7563(4) 0.4108(8) 0.8731(4) 0.089(2) Uiso 0.40 1 d PD G 1
O49A O 0.7219(7) 0.3171(14) 0.7916(4) 0.151(7) Uiso 0.40 1 d PD G 1
O50A O 0.8203(4) 0.2861(10) 0.8507(4) 0.117(3) Uiso 0.40 1 d PD G 1
O51A O 0.7251(6) 0.2314(10) 0.8649(4) 0.135(4) Uiso 0.40 1 d PD G 1
Cl47B Cl 0.7686(3) 0.3357(5) 0.8352(2) 0.0700(12) Uiso 0.30 1 d PD H 2
O48B O 0.7323(6) 0.4200(10) 0.8440(6) 0.103(4) Uiso 0.30 1 d PD H 2
O49B O 0.7292(4) 0.2758(10) 0.7861(3) 0.057(2) Uiso 0.30 1 d PD H 2
O50B O 0.8244(4) 0.3466(11) 0.8317(4) 0.080(3) Uiso 0.30 1 d PD H 2
O51B O 0.7722(9) 0.2355(14) 0.8699(6) 0.166(7) Uiso 0.30 1 d PD H 2
Cl47C Cl 0.7485(4) 0.3324(7) 0.8279(3) 0.105(2) Uiso 0.30 1 d PD I 3
O48C O 0.7012(5) 0.4183(9) 0.8094(5) 0.092(3) Uiso 0.30 1 d PD I 3
O49C O 0.7317(9) 0.2354(14) 0.8001(8) 0.164(9) Uiso 0.30 1 d PD I 3
O50C O 0.8031(6) 0.3879(13) 0.8215(6) 0.117(5) Uiso 0.30 1 d PD I 3
O51C O 0.7541(9) 0.3206(18) 0.8794(5) 0.156(7) Uiso 0.30 1 d PD I 3
C52A C 0.7479(12) 0.028(3) 0.9256(11) 0.074(7) Uiso 0.20 1 d P J 1
C52B C 0.7292(15) 0.028(3) 1.0069(14) 0.085(7) Uiso 0.20 1 d P K 2
C52C C 0.7509(9) -0.082(2) 1.0186(9) 0.059(4) Uiso 0.20 1 d P L 3
C52D C 0.6887(13) 0.057(2) 0.9951(9) 0.071(6) Uiso 0.20 1 d P M 4
C52E C 0.8039(7) 0.1521(14) 0.9874(6) 0.049(3) Uiso 0.20 1 d P N 5
C52F C 0.7644(10) 0.078(2) 0.9759(9) 0.049(5) Uiso 0.15 1 d P O 6
C52G C 0.7559(10) -0.009(2) 0.9392(10) 0.046(5) Uiso 0.15 1 d P P 7
C52H C 0.7281(14) 0.014(3) 0.9829(10) 0.046(5) Uiso 0.15 1 d P Q 8
C52I C 0.7357(17) -0.030(4) 1.0234(14) 0.051(7) Uiso 0.10 1 d P R 9
C52J C 0.8245(14) 0.276(3) 0.9700(11) 0.046(6) Uiso 0.10 1 d P S 10
C52K C 0.7422(18) -0.034(4) 0.9931(15) 0.050(8) Uiso 0.10 1 d P T 11
C52L C 0.7864(13) 0.120(3) 1.0091(11) 0.044(6) Uiso 0.10 1 d P U 12
C52M C 0.708(3) 0.084(4) 1.0006(17) 0.062(11) Uiso 0.10 1 d P V 13
C52N C 0.7446(15) 0.043(3) 0.9450(15) 0.043(7) Uiso 0.10 1 d P W 14
C52O C 0.7504(19) -0.102(4) 0.9963(19) 0.062(9) Uiso 0.10 1 d P X 15
C52P C 0.754(2) 0.031(4) 0.9872(14) 0.048(8) Uiso 0.10 1 d P Y 16
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
N2 Fe1 N22 166.40(10) . . ?
N2 Fe1 N29 119.42(10) . . ?
N22 Fe1 N29 74.09(10) . . ?
N2 Fe1 N16 74.33(10) . . ?
N22 Fe1 N16 102.75(10) . . ?
N29 Fe1 N16 100.71(11) . . ?
N2 Fe1 N9 74.04(10) . . ?
N22 Fe1 N9 107.62(11) . . ?
N29 Fe1 N9 96.08(11) . . ?
N16 Fe1 N9 148.32(10) . . ?
N2 Fe1 N36 93.68(9) . . ?
N22 Fe1 N36 72.88(9) . . ?
N29 Fe1 N36 146.86(10) . . ?
N16 Fe1 N36 89.12(10) . . ?
N9 Fe1 N36 91.31(10) . . ?
C3 N2 C7 118.8(3) . . ?
C3 N2 Fe1 120.7(2) . . ?
C7 N2 Fe1 120.3(2) . . ?
N2 C3 C4 122.8(3) . . ?
N2 C3 N8 113.1(3) . . ?
C4 C3 N8 124.1(3) . . ?
C3 C4 C5 116.8(3) . . ?
C6 C5 C4 121.5(3) . . ?
C7 C6 C5 116.9(3) . . ?
N2 C7 C6 123.2(3) . . ?
N2 C7 N15 113.0(3) . . ?
C6 C7 N15 123.8(3) . . ?
C12 N8 N9 110.8(3) . . ?
C12 N8 C3 130.1(3) . . ?
N9 N8 C3 119.1(2) . . ?
C10 N9 N8 105.2(3) . . ?
C10 N9 Fe1 141.9(3) . . ?
N8 N9 Fe1 112.91(19) . . ?
N9 C10 C11 110.6(3) . . ?
N9 C10 C13C 122.1(10) . . ?
C11 C10 C13C 127.2(10) . . ?
N9 C10 C13B 117.6(14) . . ?
C11 C10 C13B 131.8(14) . . ?
N9 C10 C13A 123.0(8) . . ?
C11 C10 C13A 126.3(9) . . ?
C12 C11 C10 105.9(3) . . ?
C11 C12 N8 107.5(3) . . ?
O14A C13A C10 115.0(12) . . ?
O14B C13B C10 115.0(16) . . ?
O14C C13C C10 113.4(10) . . ?
C19 N15 N16 111.6(3) . . ?
C19 N15 C7 129.6(3) . . ?
N16 N15 C7 118.8(3) . . ?
C17 N16 N15 104.9(3) . . ?
C17 N16 Fe1 141.5(2) . . ?
N15 N16 Fe1 113.34(19) . . ?
N16 C17 C18 110.7(3) . . ?
N16 C17 C20A 119.5(5) . . ?
C18 C17 C20A 129.4(5) . . ?
N16 C17 C20B 127(2) . . ?
C18 C17 C20B 121(2) . . ?
C20A C17 C20B 17.5(19) . . ?
N16 C17 C20C 120.8(13) . . ?
C18 C17 C20C 127.6(14) . . ?
C19 C18 C17 105.8(3) . . ?
N15 C19 C18 107.0(3) . . ?
O21A C20A C17 110.6(6) . . ?
O21B C20B C17 115(2) . . ?
O21C C20C C17 114(2) . . ?
C27 N22 C23 119.0(3) . . ?
C27 N22 Fe1 121.44(19) . . ?
C23 N22 Fe1 119.5(2) . . ?
N22 C23 N28 113.4(3) . . ?
N22 C23 C24 123.0(3) . . ?
N28 C23 C24 123.6(3) . . ?
C25 C24 C23 116.0(3) . . ?
C24 C25 C26 122.1(3) . . ?
C27 C26 C25 117.2(3) . . ?
N22 C27 C26 122.6(3) . . ?
N22 C27 N35 113.6(3) . . ?
C26 C27 N35 123.8(3) . . ?
N29 N28 C32 110.8(3) . . ?
N29 N28 C23 118.9(3) . . ?
C32 N28 C23 130.3(3) . . ?
C30 N29 N28 105.1(3) . . ?
C30 N29 Fe1 140.9(3) . . ?
N28 N29 Fe1 113.94(19) . . ?
N29 C30 C31 110.5(3) . . ?
N29 C30 C33A 123.5(5) . . ?
C31 C30 C33A 126.0(4) . . ?
N29 C30 C33B 111.6(13) . . ?
C31 C30 C33B 137.9(13) . . ?
C32 C31 C30 106.8(3) . . ?
C31 C32 N28 106.8(3) . . ?
O34A C33A C30 109.8(5) . . ?
O34B C33B C30 120(2) . . ?
C39 N35 N36 111.1(3) . . ?
C39 N35 C27 129.7(3) . . ?
N36 N35 C27 119.2(2) . . ?
C37 N36 N35 105.0(2) . . ?
C37 N36 Fe1 142.4(2) . . ?
N35 N36 Fe1 112.60(18) . . ?
N36 C37 C38 110.3(3) . . ?
N36 C37 C40A 122.2(3) . . ?
C38 C37 C40A 127.4(3) . . ?
N36 C37 C40B 120.8(5) . . ?
C38 C37 C40B 126.8(5) . . ?
C39 C38 C37 106.5(3) . . ?
C38 C39 N35 107.1(3) . . ?
O41A C40A C37 112.9(4) . . ?
O41B C40B C37 112.3(4) . . ?
O46A Cl42A O43A 111.8(12) . . ?
O46A Cl42A O44A 109.9(11) . . ?
O43A Cl42A O44A 107.6(11) . . ?
O46A Cl42A O45A 108.5(9) . . ?
O43A Cl42A O45A 110.7(11) . . ?
O44A Cl42A O45A 108.2(11) . . ?
O43B Cl42B O46B 110.4(11) . . ?
O43B Cl42B O45B 111.2(10) . . ?
O46B Cl42B O45B 108.9(10) . . ?
O43B Cl42B O44B 107.5(11) . . ?
O46B Cl42B O44B 109.1(11) . . ?
O45B Cl42B O44B 109.6(12) . . ?
O50A Cl47A O49A 115.6(8) . . ?
O50A Cl47A O51A 117.4(7) . . ?
O49A Cl47A O51A 103.7(8) . . ?
O50A Cl47A O48A 106.5(6) . . ?
O49A Cl47A O48A 114.2(8) . . ?
O51A Cl47A O48A 98.4(6) . . ?
O50B Cl47B O48B 127.2(9) . . ?
O50B Cl47B O51B 104.9(9) . . ?
O48B Cl47B O51B 111.3(9) . . ?
O50B Cl47B O49B 107.0(7) . . ?
O48B Cl47B O49B 105.3(8) . . ?
O51B Cl47B O49B 97.1(8) . . ?
O49C Cl47C O51C 115.1(12) . . ?
O49C Cl47C O48C 108.6(10) . . ?
O51C Cl47C O48C 105.1(10) . . ?
O49C Cl47C O50C 113.6(11) . . ?
O51C Cl47C O50C 110.6(10) . . ?
O48C Cl47C O50C 102.8(9) . . ?
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 N2 2.107(3) . ?
Fe1 N22 2.122(2) . ?
Fe1 N29 2.163(3) . ?
Fe1 N16 2.180(3) . ?
Fe1 N9 2.199(3) . ?
Fe1 N36 2.248(2) . ?
N2 C3 1.330(4) . ?
N2 C7 1.331(4) . ?
C3 C4 1.381(5) . ?
C3 N8 1.408(4) . ?
C4 C5 1.382(6) . ?
C5 C6 1.376(5) . ?
C6 C7 1.374(5) . ?
C7 N15 1.411(4) . ?
N8 C12 1.356(5) . ?
N8 N9 1.364(4) . ?
N9 C10 1.322(4) . ?
C10 C11 1.406(5) . ?
C10 C13C 1.486(16) . ?
C10 C13B 1.503(17) . ?
C10 C13A 1.505(13) . ?
C11 C12 1.341(6) . ?
C13A O14A 1.403(16) . ?
C13B O14B 1.395(19) . ?
C13C O14C 1.38(2) . ?
N15 C19 1.352(5) . ?
N15 N16 1.365(4) . ?
N16 C17 1.332(4) . ?
C17 C18 1.403(5) . ?
C17 C20A 1.488(8) . ?
C17 C20B 1.49(2) . ?
C17 C20C 1.511(19) . ?
C18 C19 1.360(6) . ?
C20A O21A 1.349(9) . ?
C20B O21B 1.40(2) . ?
C20C O21C 1.40(2) . ?
N22 C27 1.331(4) . ?
N22 C23 1.333(4) . ?
C23 N28 1.391(4) . ?
C23 C24 1.401(5) . ?
C24 C25 1.372(5) . ?
C25 C26 1.381(5) . ?
C26 C27 1.381(5) . ?
C27 N35 1.398(4) . ?
N28 N29 1.361(4) . ?
N28 C32 1.376(4) . ?
N29 C30 1.338(4) . ?
C30 C31 1.397(6) . ?
C30 C33A 1.485(7) . ?
C30 C33B 1.517(19) . ?
C31 C32 1.339(6) . ?
C33A O34A 1.395(8) . ?
C33B O34B 1.41(2) . ?
N35 C39 1.355(4) . ?
N35 N36 1.366(4) . ?
N36 C37 1.337(4) . ?
C37 C38 1.395(5) . ?
C37 C40A 1.516(6) . ?
C37 C40B 1.517(10) . ?
C38 C39 1.347(5) . ?
C40A O41A 1.392(6) . ?
C40B O41B 1.3858 . ?
Cl42A O46A 1.415(12) . ?
Cl42A O43A 1.420(13) . ?
Cl42A O44A 1.431(11) . ?
Cl42A O45A 1.439(11) . ?
Cl42B O43B 1.422(12) . ?
Cl42B O46B 1.426(12) . ?
Cl42B O45B 1.433(13) . ?
Cl42B O44B 1.438(12) . ?
Cl47A O50A 1.381(10) . ?
Cl47A O49A 1.434(11) . ?
Cl47A O51A 1.442(11) . ?
Cl47A O48A 1.467(8) . ?
Cl47B O50B 1.314(10) . ?
Cl47B O48B 1.357(11) . ?
Cl47B O51B 1.508(13) . ?
Cl47B O49B 1.561(9) . ?
Cl47C O49C 1.364(13) . ?
Cl47C O51C 1.413(13) . ?
Cl47C O48C 1.452(11) . ?
Cl47C O50C 1.465(13) . ?
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 2.05 2.780(8) 144.5 5_666
O14B H14B O41B 0.84 2.31 2.779(16) 116.0 5_666
O14C H14C O51C 0.84 2.53 3.31(3) 155.9 2_656
O21A H21A O48A 0.84 2.11 2.908(11) 157.4 4_646
O21B H21B O46B 0.84 3.07 3.37(3) 103.6 .
O21C H21C O48C 0.84 2.37 3.18(2) 160.4 4_646
O34A H34A O49A 0.84 2.03 2.800(16) 151.7 .
O34B H34B O34A 0.84 3.08 3.23(3) 92.3 2_656
O41A H41A O14A 0.84 2.02 2.780(8) 149.3 5_666
O41B H41B O51B 0.84 2.38 3.10(2) 144.6 4_656
