# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1LSop232
_database_code_depnum_ccdc_archive 'CCDC 1409266'
_audit_update_record             
;
2015-10-23 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'bis(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6-methylpyrimidine)-iron(ii) bis(tetrafluoroborate) ethanol hydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Fe N10 2+, 2(B F4 1-), C2 H6 O, H2 O'
_chemical_formula_sum            'C32 H38 B2 F8 Fe N10 O2'
_chemical_formula_weight         824.19

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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.9811(4)
_cell_length_b                   11.3326(3)
_cell_length_c                   20.1037(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.4330(10)
_cell_angle_gamma                90
_cell_volume                     3729.26(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.61

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.490
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9157
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70474
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.244
_diffrn_reflns_theta_max         27.901
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8911
_reflns_number_gt                7290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
DFIX 1.53 0.01 C1A C2A   C1B C2B
DFIX 1.43 0.01 O1A C1A   O1B C1B
DANG 2.43 o1a c2a   o1b c2b
dfix 1.35 b2 f7  b2 f6  b2 f6a  b2 f8
dfix 1.35 b2a f7  b2a f5  b2a f5a  b2a f8a
dang 2.20 f7 f6  f7 f6a  f7 f8  f6 f6a  f6 f8  f6a f8
dang 2.20 f7 f5  f7 f5a  f7 f8a  f5 f5a  f5 f8a  f5a f8a
eqiv $1 x, 1-y, -0.5+z
dfix 2.8 o2 o3_$1
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1183P)²+4.3668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8911
_refine_ls_number_parameters     557
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1744
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
_restr_distance_details
C1A C2A 1_555 1.53 0.02 -0.04 'generated by SHELX DFIX'
C1B C2B 1_555 1.53 0.02 -0.01 'generated by SHELX DFIX'
O1A C1A 1_555 1.43 0.02 -0.02 'generated by SHELX DFIX'
O1B C1B 1_555 1.43 0.02 0.01 'generated by SHELX DFIX'
O1A C2A 1_555 2.43 0.04 0.05 'generated by SHELX DANG'
O1B C2B 1_555 2.43 0.04 -0.12 'generated by SHELX DANG'
B2 F7 1_555 1.35 0.02 0.03 'generated by SHELX DFIX'
B2 F6 1_555 1.35 0.02 0.04 'generated by SHELX DFIX'
B2 F6a 1_555 1.35 0.02 -0.02 'generated by SHELX DFIX'
B2 F8 1_555 1.35 0.02 0.02 'generated by SHELX DFIX'
B2A F7 1_555 1.35 0.02 0.02 'generated by SHELX DFIX'
B2A F5 1_555 1.35 0.02 0.01 'generated by SHELX DFIX'
B2A F5a 1_555 1.35 0.02 -0.04 'generated by SHELX DFIX'
B2A F8A 1_555 1.35 0.02 -0.01 'generated by SHELX DFIX'
F7 F6 1_555 2.20 0.04 0.02 'generated by SHELX DANG'
F7 F6A 1_555 2.20 0.04 -0.06 'generated by SHELX DANG'
F7 F8 1_555 2.20 0.04 0.06 'generated by SHELX DANG'
F6 F6A 1_555 2.20 0.04 -0.07 'generated by SHELX DANG'
F6 F8 1_555 2.20 0.04 -0.04 'generated by SHELX DANG'
F6A F8 1_555 2.20 0.04 0.21 'generated by SHELX DANG'
F7 F5 1_555 2.20 0.04 0.24 'generated by SHELX DANG'
F7 F5A 1_555 2.20 0.04 -0.09 'generated by SHELX DANG'
F7 F8A 1_555 2.20 0.04 0.04 'generated by SHELX DANG'
F5 F5A 1_555 2.20 0.04 -0.28 'generated by SHELX DANG'
F5 F8A 1_555 2.20 0.04 -0.11 'generated by SHELX DANG'
F5A F8A 1_555 2.20 0.04 0.09 'generated by SHELX DANG'
O2 O3 4_564 2.80 0.02 -0.25 'generated by SHELX DFIX'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24913(2) 0.25863(3) 0.23558(2) 0.02223(12) Uani 1 1 d . . . . .
C1 C 0.15358(14) 0.3766(2) 0.30875(12) 0.0261(4) Uani 1 1 d . . . . .
N1 N 0.11787(13) 0.46372(18) 0.33323(12) 0.0317(5) Uani 1 1 d . . . . .
N2 N 0.21553(12) 0.38932(16) 0.27946(10) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.24560(14) 0.4974(2) 0.27542(12) 0.0249(4) Uani 1 1 d . . . . .
N3 N 0.16842(12) 0.17867(17) 0.27589(10) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.21252(15) 0.5943(2) 0.29958(14) 0.0310(5) Uani 1 1 d . . . . .
H3 H 0.2331 0.6716 0.2969 0.037 Uiso 1 1 calc R U . . .
N4 N 0.30823(12) 0.49384(16) 0.24212(10) 0.0256(4) Uani 1 1 d . . . . .
C4 C 0.14722(16) 0.5733(2) 0.32827(14) 0.0318(5) Uani 1 1 d . . . . .
N5 N 0.32022(12) 0.38532(17) 0.21382(10) 0.0263(4) Uani 1 1 d . . . . .
C5 C 0.1071(2) 0.6733(2) 0.35472(19) 0.0484(8) Uani 1 1 d . . . . .
H5A H 0.0567 0.6950 0.3201 0.073 Uiso 1 1 calc R U . . .
H5B H 0.1442 0.7411 0.3640 0.073 Uiso 1 1 calc R U . . .
H5C H 0.0940 0.6493 0.3974 0.073 Uiso 1 1 calc R U . . .
N6 N 0.37442(12) -0.02732(17) 0.19471(11) 0.0277(4) Uani 1 1 d . . . . .
C6 C 0.12880(15) 0.2525(2) 0.30947(13) 0.0272(5) Uani 1 1 d . . . . .
N7 N 0.27979(12) 0.12761(16) 0.19028(10) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.07175(16) 0.2133(2) 0.34223(14) 0.0339(5) Uani 1 1 d . . . . .
H7 H 0.0453 0.2673 0.3653 0.041 Uiso 1 1 calc R U . . .
N8 N 0.34037(12) 0.19836(17) 0.31135(10) 0.0251(4) Uani 1 1 d . . . . .
C8 C 0.05368(17) 0.0940(2) 0.34089(15) 0.0386(6) Uani 1 1 d . . . . .
H8 H 0.0144 0.0648 0.3628 0.046 Uiso 1 1 calc R U . . .
N9 N 0.17603(12) 0.17922(17) 0.09949(10) 0.0278(4) Uani 1 1 d . . . . .
C9 C 0.09362(18) 0.0186(2) 0.30732(15) 0.0387(6) Uani 1 1 d . . . . .
H9 H 0.0821 -0.0636 0.3057 0.046 Uiso 1 1 calc R U . . .
N10 N 0.16886(12) 0.27213(17) 0.14307(11) 0.0265(4) Uani 1 1 d . . . . .
C10 C 0.15094(16) 0.0627(2) 0.27574(14) 0.0320(5) Uani 1 1 d . . . . .
H10 H 0.1787 0.0095 0.2533 0.038 Uiso 1 1 calc R U . . .
C11 C 0.38064(15) 0.4029(2) 0.18447(13) 0.0309(5) Uani 1 1 d . . . . .
C12 C 0.40760(15) 0.5210(2) 0.19398(14) 0.0329(5) Uani 1 1 d . . . . .
H12 H 0.4498 0.5553 0.1775 0.039 Uiso 1 1 calc R U . . .
C13 C 0.36217(14) 0.5771(2) 0.23110(13) 0.0289(5) Uani 1 1 d . . . . .
C14 C 0.4133(2) 0.3076(3) 0.14862(18) 0.0485(8) Uani 1 1 d . . . . .
H14A H 0.4310 0.2412 0.1803 0.073 Uiso 1 1 calc R U . . .
H14B H 0.4599 0.3376 0.1336 0.073 Uiso 1 1 calc R U . . .
H14C H 0.3705 0.2811 0.1083 0.073 Uiso 1 1 calc R U . . .
C15 C 0.36853(17) 0.6994(2) 0.25906(16) 0.0384(6) Uani 1 1 d . . . . .
H15A H 0.4163 0.7385 0.2504 0.058 Uiso 1 1 calc R U . . .
H15B H 0.3744 0.6966 0.3089 0.058 Uiso 1 1 calc R U . . .
H15C H 0.3191 0.7437 0.2364 0.058 Uiso 1 1 calc R U . . .
C16 C 0.34411(14) 0.06163(19) 0.22310(12) 0.0248(4) Uani 1 1 d . . . . .
C17 C 0.24078(14) 0.1019(2) 0.12478(12) 0.0256(4) Uani 1 1 d . . . . .
C18 C 0.26832(15) 0.0112(2) 0.09111(13) 0.0299(5) Uani 1 1 d . . . . .
H18 H 0.2421 -0.0075 0.0444 0.036 Uiso 1 1 calc R U . . .
C19 C 0.33605(15) -0.0519(2) 0.12833(13) 0.0292(5) Uani 1 1 d . . . . .
C20 C 0.36894(19) -0.1525(2) 0.09548(16) 0.0414(6) Uani 1 1 d . . . . .
H20A H 0.4274 -0.1618 0.1176 0.062 Uiso 1 1 calc R U . . .
H20B H 0.3608 -0.1363 0.0462 0.062 Uiso 1 1 calc R U . . .
H20C H 0.3401 -0.2252 0.1011 0.062 Uiso 1 1 calc R U . . .
C21 C 0.37842(14) 0.10126(19) 0.29431(12) 0.0250(4) Uani 1 1 d . . . . .
C22 C 0.44334(15) 0.0464(2) 0.34051(13) 0.0317(5) Uani 1 1 d . . . . .
H22 H 0.4686 -0.0209 0.3270 0.038 Uiso 1 1 calc R U . . .
C23 C 0.47077(17) 0.0914(2) 0.40681(14) 0.0366(6) Uani 1 1 d . . . . .
H23 H 0.5151 0.0554 0.4396 0.044 Uiso 1 1 calc R U . . .
C24 C 0.43217(16) 0.1898(3) 0.42432(13) 0.0353(5) Uani 1 1 d . . . . .
H24 H 0.4501 0.2223 0.4694 0.042 Uiso 1 1 calc R U . . .
C25 C 0.36745(16) 0.2406(2) 0.37597(13) 0.0306(5) Uani 1 1 d . . . . .
H25 H 0.3413 0.3076 0.3888 0.037 Uiso 1 1 calc R U . . .
C26 C 0.10511(15) 0.3350(2) 0.10778(13) 0.0307(5) Uani 1 1 d . . . . .
C27 C 0.07033(17) 0.2817(3) 0.04310(14) 0.0364(6) Uani 1 1 d . . . . .
H27 H 0.0239 0.3090 0.0089 0.044 Uiso 1 1 calc R U . . .
C28 C 0.11544(16) 0.1839(2) 0.03865(13) 0.0331(5) Uani 1 1 d . . . . .
C29 C 0.07865(17) 0.4468(2) 0.13470(16) 0.0406(6) Uani 1 1 d . . . . .
H29A H 0.0619 0.4301 0.1768 0.061 Uiso 1 1 calc R U . . .
H29B H 0.0326 0.4807 0.0998 0.061 Uiso 1 1 calc R U . . .
H29C H 0.1242 0.5030 0.1452 0.061 Uiso 1 1 calc R U . . .
C30 C 0.10494(19) 0.0952(3) -0.01777(14) 0.0437(7) Uani 1 1 d . . . . .
H30A H 0.0534 0.1100 -0.0527 0.065 Uiso 1 1 calc R U . . .
H30B H 0.1040 0.0158 0.0013 0.065 Uiso 1 1 calc R U . . .
H30C H 0.1505 0.1016 -0.0390 0.065 Uiso 1 1 calc R U . . .
B1 B 0.6674(3) 0.1600(5) 0.5641(2) 0.0677(13) Uani 1 1 d . . . . .
F1 F 0.71507(17) 0.1484(2) 0.62903(14) 0.0856(8) Uani 1 1 d . . . . .
F2 F 0.6592(3) 0.0561(4) 0.5297(2) 0.1449(18) Uani 1 1 d . . . . .
F3 F 0.7034(3) 0.2375(4) 0.5294(3) 0.168(2) Uani 1 1 d . . . . .
F4 F 0.58957(19) 0.1927(4) 0.56658(17) 0.1111(11) Uani 1 1 d . . . . .
F7 F 0.09815(15) 0.9315(2) 0.12049(14) 0.0748(7) Uani 1 1 d D . . . .
B2 B 0.1154(3) 0.8188(4) 0.1464(3) 0.0418(11) Uani 0.745(7) 1 d D . P A 1
F6 F 0.0754(3) 0.8054(5) 0.1977(2) 0.119(2) Uani 0.745(7) 1 d D . P A 1
F6A F 0.19366(19) 0.8222(5) 0.1807(3) 0.0904(16) Uani 0.745(7) 1 d D . P A 1
F8 F 0.0778(3) 0.7370(3) 0.0980(2) 0.0887(16) Uani 0.745(7) 1 d D . P A 1
B2A B 0.1231(10) 0.8168(14) 0.1209(10) 0.063(7) Uiso 0.255(7) 1 d D . P A 2
F5 F 0.1976(7) 0.7716(10) 0.1529(6) 0.064(3) Uiso 0.255(7) 1 d D . P A 2
F5A F 0.1354(9) 0.8020(14) 0.0598(7) 0.124(6) Uiso 0.255(7) 1 d D . P A 2
F8A F 0.0730(12) 0.7435(16) 0.1422(12) 0.143(8) Uiso 0.255(7) 1 d D . P A 2
O1A O 0.2126(12) 0.473(2) 0.5211(11) 0.236(14) Uani 0.504(16) 1 d D . P B 1
H1A H 0.2062 0.4347 0.5550 0.354 Uiso 0.504(16) 1 calc R U P B 1
C1A C 0.2813(8) 0.4299(12) 0.5020(5) 0.103(5) Uani 0.504(16) 1 d D . P B 1
H1A1 H 0.2721 0.3451 0.4907 0.123 Uiso 0.504(16) 1 calc R U P B 1
H1A2 H 0.3292 0.4354 0.5428 0.123 Uiso 0.504(16) 1 calc R U P B 1
C2A C 0.3028(8) 0.4889(10) 0.4430(5) 0.066(3) Uani 0.504(16) 1 d D . P B 1
H2A1 H 0.3624 0.4920 0.4518 0.099 Uiso 0.504(16) 1 calc R U P B 1
H2A2 H 0.2807 0.5693 0.4379 0.099 Uiso 0.504(16) 1 calc R U P B 1
H2A3 H 0.2795 0.4442 0.4006 0.099 Uiso 0.504(16) 1 calc R U P B 1
O1B O 0.2864(8) 0.5113(19) 0.4644(8) 0.185(9) Uani 0.496(16) 1 d D . P B 2
H1B H 0.3063 0.5796 0.4688 0.277 Uiso 0.496(16) 1 calc R U P B 2
C1B C 0.2424(11) 0.4926(13) 0.5154(7) 0.118(7) Uani 0.496(16) 1 d D . P B 2
H1B1 H 0.1970 0.5497 0.5101 0.141 Uiso 0.496(16) 1 calc R U P B 2
H1B2 H 0.2790 0.4989 0.5627 0.141 Uiso 0.496(16) 1 calc R U P B 2
C2B C 0.2104(12) 0.3668(14) 0.4996(9) 0.161(10) Uani 0.496(16) 1 d D . P B 2
H2B1 H 0.1789 0.3442 0.5319 0.241 Uiso 0.496(16) 1 calc R U P B 2
H2B2 H 0.1753 0.3630 0.4523 0.241 Uiso 0.496(16) 1 calc R U P B 2
H2B3 H 0.2566 0.3126 0.5045 0.241 Uiso 0.496(16) 1 calc R U P B 2
O2 O 0.5070(7) 0.5247(8) 0.0374(5) 0.128(3) Uani 0.5 1 d D . P C -1
O3 O 0.4397(15) 0.5347(19) 0.4128(6) 0.275(12) Uani 0.5 1 d . . P D -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N7 1.8860(18) . ?
Fe1 N2 1.8882(18) . ?
Fe1 N8 1.983(2) . ?
Fe1 N3 1.9869(19) . ?
Fe1 N5 1.998(2) . ?
Fe1 N10 1.998(2) . ?
C1 N1 1.320(3) . ?
C1 N2 1.343(3) . ?
C1 C6 1.469(3) . ?
N1 C4 1.352(3) . ?
N2 C2 1.338(3) . ?
C2 C3 1.379(3) . ?
C2 N4 1.400(3) . ?
N3 C10 1.347(3) . ?
N3 C6 1.361(3) . ?
C3 C4 1.400(3) . ?
C3 H3 0.9500 . ?
N4 C13 1.373(3) . ?
N4 N5 1.393(3) . ?
C4 C5 1.491(3) . ?
N5 C11 1.328(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C16 1.328(3) . ?
N6 C19 1.349(3) . ?
C6 C7 1.382(3) . ?
N7 C17 1.339(3) . ?
N7 C16 1.343(3) . ?
C7 C8 1.385(4) . ?
C7 H7 0.9500 . ?
N8 C25 1.346(3) . ?
N8 C21 1.365(3) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
N9 C28 1.374(3) . ?
N9 C17 1.392(3) . ?
N9 N10 1.396(3) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
N10 C26 1.332(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(4) . ?
C11 C14 1.486(4) . ?
C12 C13 1.365(4) . ?
C12 H12 0.9500 . ?
C13 C15 1.489(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.465(3) . ?
C17 C18 1.379(3) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.498(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.386(3) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.413(4) . ?
C26 C29 1.493(4) . ?
C27 C28 1.363(4) . ?
C27 H27 0.9500 . ?
C28 C30 1.490(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 F1 1.347(5) . ?
B1 F2 1.354(6) . ?
B1 F3 1.363(6) . ?
B1 F4 1.387(6) . ?
F7 B2A 1.367(14) . ?
F7 B2 1.381(5) . ?
B2 F6A 1.325(5) . ?
B2 F8 1.372(6) . ?
B2 F6 1.385(7) . ?
B2A F5A 1.311(16) . ?
B2A F8A 1.338(16) . ?
B2A F5 1.358(15) . ?
O1A C1A 1.411(9) . ?
O1A H1A 0.8400 . ?
C1A C2A 1.490(8) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
O1B C1B 1.435(10) . ?
O1B H1B 0.8400 . ?
C1B C2B 1.529(10) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?

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
N7 Fe1 N2 178.46(8) . . ?
N7 Fe1 N8 80.80(8) . . ?
N2 Fe1 N8 100.53(8) . . ?
N7 Fe1 N3 98.44(8) . . ?
N2 Fe1 N3 80.80(8) . . ?
N8 Fe1 N3 90.70(8) . . ?
N7 Fe1 N5 101.52(8) . . ?
N2 Fe1 N5 79.28(8) . . ?
N8 Fe1 N5 91.24(8) . . ?
N3 Fe1 N5 160.00(8) . . ?
N7 Fe1 N10 79.54(8) . . ?
N2 Fe1 N10 99.13(8) . . ?
N8 Fe1 N10 160.34(8) . . ?
N3 Fe1 N10 92.34(8) . . ?
N5 Fe1 N10 92.50(8) . . ?
N1 C1 N2 125.1(2) . . ?
N1 C1 C6 123.4(2) . . ?
N2 C1 C6 111.51(19) . . ?
C1 N1 C4 116.4(2) . . ?
C2 N2 C1 118.74(19) . . ?
C2 N2 Fe1 121.47(15) . . ?
C1 N2 Fe1 119.36(15) . . ?
N2 C2 C3 120.6(2) . . ?
N2 C2 N4 110.69(19) . . ?
C3 C2 N4 128.6(2) . . ?
C10 N3 C6 117.6(2) . . ?
C10 N3 Fe1 128.29(17) . . ?
C6 N3 Fe1 114.06(15) . . ?
C2 C3 C4 116.8(2) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C13 N4 N5 111.38(18) . . ?
C13 N4 C2 133.0(2) . . ?
N5 N4 C2 115.67(18) . . ?
N1 C4 C3 122.3(2) . . ?
N1 C4 C5 117.3(2) . . ?
C3 C4 C5 120.3(2) . . ?
C11 N5 N4 105.26(19) . . ?
C11 N5 Fe1 142.07(17) . . ?
N4 N5 Fe1 112.50(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 N6 C19 116.2(2) . . ?
N3 C6 C7 122.7(2) . . ?
N3 C6 C1 113.8(2) . . ?
C7 C6 C1 123.5(2) . . ?
C17 N7 C16 119.13(19) . . ?
C17 N7 Fe1 121.20(16) . . ?
C16 N7 Fe1 119.60(16) . . ?
C6 C7 C8 119.0(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C25 N8 C21 117.8(2) . . ?
C25 N8 Fe1 128.00(17) . . ?
C21 N8 Fe1 114.22(15) . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C28 N9 C17 132.9(2) . . ?
C28 N9 N10 111.1(2) . . ?
C17 N9 N10 115.96(19) . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C26 N10 N9 105.3(2) . . ?
C26 N10 Fe1 142.50(18) . . ?
N9 N10 Fe1 112.01(14) . . ?
N3 C10 C9 122.1(2) . . ?
N3 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N5 C11 C12 110.1(2) . . ?
N5 C11 C14 122.6(2) . . ?
C12 C11 C14 127.3(2) . . ?
C13 C12 C11 107.8(2) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 N4 105.4(2) . . ?
C12 C13 C15 130.2(2) . . ?
N4 C13 C15 124.3(2) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 N7 124.7(2) . . ?
N6 C16 C21 123.6(2) . . ?
N7 C16 C21 111.67(19) . . ?
N7 C17 C18 120.1(2) . . ?
N7 C17 N9 111.00(19) . . ?
C18 C17 N9 128.9(2) . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
N6 C19 C18 122.6(2) . . ?
N6 C19 C20 117.0(2) . . ?
C18 C19 C20 120.4(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 C22 122.6(2) . . ?
N8 C21 C16 113.6(2) . . ?
C22 C21 C16 123.8(2) . . ?
C21 C22 C23 118.9(2) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 118.6(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N8 C25 C24 122.2(2) . . ?
N8 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
N10 C26 C27 110.0(2) . . ?
N10 C26 C29 122.8(2) . . ?
C27 C26 C29 127.2(2) . . ?
C28 C27 C26 107.7(2) . . ?
C28 C27 H27 126.2 . . ?
C26 C27 H27 126.2 . . ?
C27 C28 N9 105.9(2) . . ?
C27 C28 C30 130.0(3) . . ?
N9 C28 C30 124.1(2) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 B1 F2 111.3(5) . . ?
F1 B1 F3 108.9(4) . . ?
F2 B1 F3 107.4(4) . . ?
F1 B1 F4 108.9(4) . . ?
F2 B1 F4 106.3(4) . . ?
F3 B1 F4 114.1(5) . . ?
F6A B2 F8 127.0(5) . . ?
F6A B2 F7 104.6(4) . . ?
F8 B2 F7 110.2(4) . . ?
F6A B2 F6 103.7(5) . . ?
F8 B2 F6 103.0(4) . . ?
F7 B2 F6 106.6(5) . . ?
F5A B2A F8A 119.6(18) . . ?
F5A B2A F5 92.0(12) . . ?
F8A B2A F5 101.9(14) . . ?
F5A B2A F7 104.0(13) . . ?
F8A B2A F7 111.7(14) . . ?
F5 B2A F7 127.6(15) . . ?
C1A O1A H1A 109.5 . . ?
O1A C1A C2A 117.1(11) . . ?
O1A C1A H1A1 108.0 . . ?
C2A C1A H1A1 108.0 . . ?
O1A C1A H1A2 108.0 . . ?
C2A C1A H1A2 108.0 . . ?
H1A1 C1A H1A2 107.3 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1B O1B H1B 109.5 . . ?
O1B C1B C2B 102.3(13) . . ?
O1B C1B H1B1 111.3 . . ?
C2B C1B H1B1 111.3 . . ?
O1B C1B H1B2 111.3 . . ?
C2B C1B H1B2 111.3 . . ?
H1B1 C1B H1B2 109.2 . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C4 -0.4(4) . . . . ?
C6 C1 N1 C4 -179.4(2) . . . . ?
N1 C1 N2 C2 1.5(4) . . . . ?
C6 C1 N2 C2 -179.4(2) . . . . ?
N1 C1 N2 Fe1 -171.10(19) . . . . ?
C6 C1 N2 Fe1 8.0(3) . . . . ?
N8 Fe1 N2 C2 92.31(19) . . . . ?
N3 Fe1 N2 C2 -178.69(19) . . . . ?
N5 Fe1 N2 C2 3.05(18) . . . . ?
N10 Fe1 N2 C2 -87.78(19) . . . . ?
N8 Fe1 N2 C1 -95.33(19) . . . . ?
N3 Fe1 N2 C1 -6.33(18) . . . . ?
N5 Fe1 N2 C1 175.40(19) . . . . ?
N10 Fe1 N2 C1 84.57(19) . . . . ?
C1 N2 C2 C3 -1.3(3) . . . . ?
Fe1 N2 C2 C3 171.08(19) . . . . ?
C1 N2 C2 N4 -178.7(2) . . . . ?
Fe1 N2 C2 N4 -6.3(3) . . . . ?
N2 C2 C3 C4 0.3(4) . . . . ?
N4 C2 C3 C4 177.1(2) . . . . ?
N2 C2 N4 C13 -173.1(2) . . . . ?
C3 C2 N4 C13 9.8(4) . . . . ?
N2 C2 N4 N5 6.8(3) . . . . ?
C3 C2 N4 N5 -170.2(2) . . . . ?
C1 N1 C4 C3 -0.7(4) . . . . ?
C1 N1 C4 C5 179.2(3) . . . . ?
C2 C3 C4 N1 0.8(4) . . . . ?
C2 C3 C4 C5 -179.1(3) . . . . ?
C13 N4 N5 C11 -1.0(3) . . . . ?
C2 N4 N5 C11 179.0(2) . . . . ?
C13 N4 N5 Fe1 175.24(16) . . . . ?
C2 N4 N5 Fe1 -4.7(2) . . . . ?
C10 N3 C6 C7 -0.6(4) . . . . ?
Fe1 N3 C6 C7 -178.5(2) . . . . ?
C10 N3 C6 C1 178.2(2) . . . . ?
Fe1 N3 C6 C1 0.3(3) . . . . ?
N1 C1 C6 N3 174.1(2) . . . . ?
N2 C1 C6 N3 -5.0(3) . . . . ?
N1 C1 C6 C7 -7.1(4) . . . . ?
N2 C1 C6 C7 173.8(2) . . . . ?
N8 Fe1 N7 C17 -179.88(19) . . . . ?
N3 Fe1 N7 C17 90.77(18) . . . . ?
N5 Fe1 N7 C17 -90.49(18) . . . . ?
N10 Fe1 N7 C17 -0.06(17) . . . . ?
N8 Fe1 N7 C16 -2.81(17) . . . . ?
N3 Fe1 N7 C16 -92.15(17) . . . . ?
N5 Fe1 N7 C16 86.58(18) . . . . ?
N10 Fe1 N7 C16 177.02(18) . . . . ?
N3 C6 C7 C8 -0.2(4) . . . . ?
C1 C6 C7 C8 -178.9(3) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C28 N9 N10 C26 -1.6(3) . . . . ?
C17 N9 N10 C26 178.4(2) . . . . ?
C28 N9 N10 Fe1 174.25(16) . . . . ?
C17 N9 N10 Fe1 -5.7(2) . . . . ?
C6 N3 C10 C9 1.2(4) . . . . ?
Fe1 N3 C10 C9 178.7(2) . . . . ?
C8 C9 C10 N3 -0.9(4) . . . . ?
N4 N5 C11 C12 0.3(3) . . . . ?
Fe1 N5 C11 C12 -174.1(2) . . . . ?
N4 N5 C11 C14 179.3(3) . . . . ?
Fe1 N5 C11 C14 4.9(5) . . . . ?
N5 C11 C12 C13 0.5(3) . . . . ?
C14 C11 C12 C13 -178.5(3) . . . . ?
C11 C12 C13 N4 -1.1(3) . . . . ?
C11 C12 C13 C15 175.7(3) . . . . ?
N5 N4 C13 C12 1.3(3) . . . . ?
C2 N4 C13 C12 -178.7(2) . . . . ?
N5 N4 C13 C15 -175.7(2) . . . . ?
C2 N4 C13 C15 4.2(4) . . . . ?
C19 N6 C16 N7 -0.7(3) . . . . ?
C19 N6 C16 C21 -179.4(2) . . . . ?
C17 N7 C16 N6 1.9(3) . . . . ?
Fe1 N7 C16 N6 -175.19(17) . . . . ?
C17 N7 C16 C21 -179.25(19) . . . . ?
Fe1 N7 C16 C21 3.6(2) . . . . ?
C16 N7 C17 C18 -2.1(3) . . . . ?
Fe1 N7 C17 C18 174.98(17) . . . . ?
C16 N7 C17 N9 179.92(19) . . . . ?
Fe1 N7 C17 N9 -3.0(3) . . . . ?
C28 N9 C17 N7 -174.3(2) . . . . ?
N10 N9 C17 N7 5.6(3) . . . . ?
C28 N9 C17 C18 7.9(4) . . . . ?
N10 N9 C17 C18 -172.1(2) . . . . ?
N7 C17 C18 C19 1.2(3) . . . . ?
N9 C17 C18 C19 178.7(2) . . . . ?
C16 N6 C19 C18 -0.3(3) . . . . ?
C16 N6 C19 C20 -179.6(2) . . . . ?
C17 C18 C19 N6 0.0(4) . . . . ?
C17 C18 C19 C20 179.3(2) . . . . ?
C25 N8 C21 C22 -0.5(3) . . . . ?
Fe1 N8 C21 C22 -179.82(18) . . . . ?
C25 N8 C21 C16 179.6(2) . . . . ?
Fe1 N8 C21 C16 0.3(2) . . . . ?
N6 C16 C21 N8 176.5(2) . . . . ?
N7 C16 C21 N8 -2.3(3) . . . . ?
N6 C16 C21 C22 -3.5(4) . . . . ?
N7 C16 C21 C22 177.7(2) . . . . ?
N8 C21 C22 C23 0.2(4) . . . . ?
C16 C21 C22 C23 -179.9(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C21 N8 C25 C24 0.7(3) . . . . ?
Fe1 N8 C25 C24 179.89(18) . . . . ?
C23 C24 C25 N8 -0.6(4) . . . . ?
N9 N10 C26 C27 1.5(3) . . . . ?
Fe1 N10 C26 C27 -172.2(2) . . . . ?
N9 N10 C26 C29 -176.9(2) . . . . ?
Fe1 N10 C26 C29 9.3(4) . . . . ?
N10 C26 C27 C28 -1.0(3) . . . . ?
C29 C26 C27 C28 177.4(3) . . . . ?
C26 C27 C28 N9 -0.1(3) . . . . ?
C26 C27 C28 C30 179.1(3) . . . . ?
C17 N9 C28 C27 -179.0(2) . . . . ?
N10 N9 C28 C27 1.1(3) . . . . ?
C17 N9 C28 C30 1.8(4) . . . . ?
N10 N9 C28 C30 -178.2(2) . . . . ?

_refine_diff_density_max         1.170
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.168

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1ALSop2812
_database_code_depnum_ccdc_archive 'CCDC 1409267'
_audit_update_record             
;
2015-10-23 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'bis(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6-methylpyrimidine)-iron(ii) bis(tetrafluoroborate)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Fe N10 2+, 2(B F4 1-)'
_chemical_formula_sum            'C30 H30 B2 F8 Fe N10'
_chemical_formula_weight         760.11

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.8079(14)
_cell_length_b                   19.1932(19)
_cell_length_c                   27.373(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6729.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7606
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      22.15

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             3104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.532
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61787
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6142
_reflns_number_gt                3840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
F1 and F1A occupy the same position
F2 and F2A occupy the same position
SHELX command:
EXYZ F1 F1A
EXYZ F2 F2A
EADP F1 F1A
EADP F2 F2A
dfix 1.37  b1 f1  b1 f2  b1 f3  b1 f4
dang 2.24  f1 f2  f1 f3  f1 f4  f2 f3  f2 f4  f3 f4
dfix 1.37  b1a f1a  b1a f2a  b1a f3a  b1a f4a
dang 2.24  f1a f2a  f1a f3a  f1a f4a  f2a f3a  f2a f4a  f3a f4a
dfix 1.37  b2 f5  b2 f6  b2 f7  b2 f8
dang 2.24  f5 f6  f5 f7  f5 f8  f6 f7  f6 f8  f7 f8
dfix 1.37  b2a f5a  b2a f6a  b2a f7a  b2a f8a
dang 2.24  f5a f6a  f5a f7a  f5a f8a  f6a f7a  f6a f8a  f7a f8a
isor 0.03 0.07 f1 f2 f3 f4 f5 f6 f7 f8 f1a f2a f3a f4a f5a f6a f7a f8a
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1445P)²+8.1465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6142
_refine_ls_number_parameters     518
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.2179
_refine_ls_wR_factor_gt          0.1704
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.901
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
_restr_distance_details
B1 F1 1_555 1.37 0.02 0.05 'generated by SHELX DFIX'
B1 F2 1_555 1.37 0.04 -0.02 'generated by SHELX DFIX'
B1 F3 1_555 1.37 0.04 -0.05 'generated by SHELX DFIX'
B1 F4 1_555 1.37 0.04 -0.05 'generated by SHELX DFIX'
B1A F1A 1_555 1.37 0.04 -0.0 'generated by SHELX DFIX'
B1A F2A 1_555 1.37 0.04 -0.0 'generated by SHELX DFIX'
B1A F3A 1_555 1.37 0.04 -0.03 'generated by SHELX DFIX'
B1A F4A 1_555 1.37 0.04 -0.03 'generated by SHELX DFIX'
B2 F5 1_555 1.37 0.04 0.01 'generAted by SHELX DFIX'
B2 F6 1_555 1.37 0.04 -0.01 'generated by SHELX DFIX'
B2 F7 1_555 1.37 0.04 0.02 'generated by SHELX DFIX'
B2 F8 1_555 1.37 0.04 -0.01 'generated by SHELX DFIX'
B2A F5A 1_555 1.37 0.04 0.01 'generated by SHELX DFIX'
B2A F6A 1_555 1.37 0.04 -0.01 'generated by SHELX DFIX'
B2A F7A 1_555 1.37 0.04 -0.0 'generated by SHELX DFIX'
B2A F8A 1_555 1.37 0.04 -0.01 'generated by SHELX DFIX'
F1 F2 1_555 2.24 0.04 -0.01 'generated by SHELX DANG'
F1 F3 1_555 2.24 0.04 -0.00 'generated by SHELX DANG'
F1 F4 1_555 2.24 0.04 -0.02 'generated by SHELX DANG'
F2 F3 1_555 2.24 0.04 -0.13 'generated by SHELX DANG'
F2 F4 1_555 2.24 0.04 0.04 'generated by SHELX DANG'
F3 F4 1_555 2.24 0.04 -0.09 'generated by SHELX DANG'
F1A F2A 1_555 2.24 0.04 -0.01 'generated by SHELX DANG'
F1A F3A 1_555 2.24 0.04 -0.05 'generated by SHELX DANG'
F1A F4A 1_555 2.24 0.04 -0.02 'generated by SHELX DANG'
F2A F3A 1_555 2.24 0.04 0.08 'generated by SHELX DANG'
F2A F4A 1_555 2.24 0.04 -0.13 'generated by SHELX DANG'
F3A F4A 1_555 2.24 0.04 -0.07 'generated by SHELX DANG'
F5 F6 1_555 2.24 0.04 -0.04 'generated by SHELX DANG'
F5 F7 1_555 2.24 0.04 0.04 'generated by SHELX DANG'
F5 F8 1_555 2.24 0.04 0.04 'generated by SHELX DANG'
F6 F7 1_555 2.24 0.04 -0.05 'generated by SHELX DANG'
F6 F8 1_555 2.24 0.04 -0.03 'generated by SHELX DANG'
F7 F8 1_555 2.24 0.04 0.00 'generated by SHELX DANG'
F5A F6A 1_555 2.24 0.04 0.10 'generated by SHELX DANG'
F5A F7A 1_555 2.24 0.04 -0.05 'generated by SHELX DANG'
F5A F8A 1_555 2.24 0.04 0.00 'generated by SHELX DANG'
F6A F7A 1_555 2.24 0.04 0.03 'generated by SHELX DANG'
F6A F8A 1_555 2.24 0.04 -0.07 'generated by SHELX DANG'
F7A F8A 1_555 2.24 0.04 -0.06 'generated by SHELX DANG'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.20988(5) 0.96151(3) 0.13240(2) 0.0347(2) Uani 1 1 d . . . . .
N1 N -0.0492(3) 1.0144(2) 0.21052(15) 0.0494(10) Uani 1 1 d . . . . .
C1 C 0.0438(3) 0.9927(2) 0.19485(16) 0.0396(10) Uani 1 1 d . . . . .
N2 N 0.0842(3) 1.00510(18) 0.15100(13) 0.0374(8) Uani 1 1 d . . . . .
C2 C 0.0273(3) 1.0409(2) 0.11879(17) 0.0384(10) Uani 1 1 d . . . . .
N3 N 0.2003(3) 0.92743(19) 0.20058(13) 0.0391(9) Uani 1 1 d . . . . .
C3 C -0.0701(4) 1.0655(3) 0.13125(18) 0.0487(12) Uani 1 1 d . . . . .
H3 H -0.1105 1.0908 0.1093 0.058 Uiso 1 1 calc R U . . .
C4 C -0.1049(4) 1.0510(3) 0.17788(19) 0.0518(13) Uani 1 1 d . . . . .
N4 N 0.0797(3) 1.04605(19) 0.07396(13) 0.0412(9) Uani 1 1 d . . . . .
C5 C -0.2097(4) 1.0773(4) 0.1946(2) 0.0773(18) Uani 1 1 d . . . . .
H5A H -0.2348 1.0485 0.2207 0.116 Uiso 1 1 calc R U . . .
H5B H -0.2581 1.0756 0.1678 0.116 Uiso 1 1 calc R U . . .
H5C H -0.2030 1.1244 0.2058 0.116 Uiso 1 1 calc R U . . .
N5 N 0.1739(3) 1.01031(18) 0.07085(13) 0.0392(9) Uani 1 1 d . . . . .
C6 C 0.1122(4) 0.9471(2) 0.22403(16) 0.0429(11) Uani 1 1 d . . . . .
N6 N 0.5158(3) 0.9243(2) 0.10058(15) 0.0511(10) Uani 1 1 d . . . . .
C7 C 0.0876(4) 0.9228(3) 0.27005(18) 0.0581(14) Uani 1 1 d . . . . .
H7 H 0.0265 0.9370 0.2855 0.070 Uiso 1 1 calc R U . . .
N7 N 0.3336(3) 0.91672(18) 0.11257(12) 0.0350(8) Uani 1 1 d . . . . .
C8 C 0.1544(5) 0.8776(3) 0.29262(19) 0.0706(17) Uani 1 1 d . . . . .
H8 H 0.1390 0.8602 0.3235 0.085 Uiso 1 1 calc R U . . .
N8 N 0.3127(3) 1.03442(19) 0.15039(14) 0.0413(9) Uani 1 1 d . . . . .
C9 C 0.2441(5) 0.8583(3) 0.26925(19) 0.0656(15) Uani 1 1 d . . . . .
H9 H 0.2907 0.8279 0.2842 0.079 Uiso 1 1 calc R U . . .
N9 N 0.2297(3) 0.82659(18) 0.09254(13) 0.0406(9) Uani 1 1 d . . . . .
C10 C 0.2650(4) 0.8843(3) 0.22291(18) 0.0507(12) Uani 1 1 d . . . . .
H10 H 0.3262 0.8710 0.2072 0.061 Uiso 1 1 calc R U . . .
N10 N 0.1520(3) 0.87067(19) 0.11000(12) 0.0382(8) Uani 1 1 d . . . . .
C11 C 0.2098(4) 1.0236(2) 0.02600(16) 0.0429(11) Uani 1 1 d . . . . .
C12 C 0.1390(4) 1.0665(3) 0.00126(18) 0.0532(13) Uani 1 1 d . . . . .
H12 H 0.1463 1.0822 -0.0307 0.064 Uiso 1 1 calc R U . . .
C13 C 0.0585(4) 1.0812(2) 0.03140(17) 0.0470(12) Uani 1 1 d . . . . .
C14 C 0.3117(4) 0.9960(3) 0.0085(2) 0.0630(15) Uani 1 1 d . . . . .
H14A H 0.3676 1.0204 0.0244 0.095 Uiso 1 1 calc R U . . .
H14B H 0.3170 1.0025 -0.0262 0.095 Uiso 1 1 calc R U . . .
H14C H 0.3164 0.9472 0.0160 0.095 Uiso 1 1 calc R U . . .
C15 C -0.0331(5) 1.1266(4) 0.0242(2) 0.0752(18) Uani 1 1 d . . . . .
H15A H -0.0246 1.1529 -0.0054 0.113 Uiso 1 1 calc R U . . .
H15B H -0.0394 1.1579 0.0513 0.113 Uiso 1 1 calc R U . . .
H15C H -0.0950 1.0985 0.0218 0.113 Uiso 1 1 calc R U . . .
C16 C 0.4243(4) 0.9499(2) 0.11599(16) 0.0404(11) Uani 1 1 d . . . . .
C17 C 0.3298(4) 0.8530(2) 0.09206(15) 0.0392(10) Uani 1 1 d . . . . .
C18 C 0.4198(4) 0.8237(3) 0.07427(18) 0.0500(12) Uani 1 1 d . . . . .
H18 H 0.4188 0.7803 0.0591 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5123(4) 0.8607(3) 0.07960(19) 0.0538(13) Uani 1 1 d . . . . .
C20 C 0.6139(5) 0.8315(3) 0.0620(3) 0.081(2) Uani 1 1 d . . . . .
H20A H 0.6644 0.8683 0.0594 0.122 Uiso 1 1 calc R U . . .
H20B H 0.6040 0.8104 0.0305 0.122 Uiso 1 1 calc R U . . .
H20C H 0.6384 0.7970 0.0847 0.122 Uiso 1 1 calc R U . . .
C21 C 0.4135(4) 1.0186(2) 0.13884(17) 0.0421(11) Uani 1 1 d . . . . .
C22 C 0.4952(4) 1.0627(3) 0.1485(2) 0.0518(12) Uani 1 1 d . . . . .
H22 H 0.5626 1.0511 0.1389 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4759(5) 1.1241(3) 0.1725(2) 0.0632(15) Uani 1 1 d . . . . .
H23 H 0.5304 1.1540 0.1806 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3747(5) 1.1408(3) 0.18441(19) 0.0603(14) Uani 1 1 d . . . . .
H24 H 0.3598 1.1826 0.2002 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2953(4) 1.0952(2) 0.17279(17) 0.0467(11) Uani 1 1 d . . . . .
H25 H 0.2271 1.1072 0.1808 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0656(4) 0.8330(3) 0.10978(16) 0.0445(11) Uani 1 1 d . . . . .
C27 C 0.0862(4) 0.7657(2) 0.09252(18) 0.0483(12) Uani 1 1 d . . . . .
H27 H 0.0376 0.7301 0.0889 0.058 Uiso 1 1 calc R U . . .
C28 C 0.1895(4) 0.7617(2) 0.08208(17) 0.0462(12) Uani 1 1 d . . . . .
C29 C -0.0367(4) 0.8593(3) 0.1274(2) 0.0611(14) Uani 1 1 d . . . . .
H29A H -0.0381 0.8581 0.1625 0.092 Uiso 1 1 calc R U . . .
H29B H -0.0916 0.8304 0.1148 0.092 Uiso 1 1 calc R U . . .
H29C H -0.0466 0.9063 0.1164 0.092 Uiso 1 1 calc R U . . .
C30 C 0.2516(5) 0.7018(2) 0.0644(2) 0.0607(14) Uani 1 1 d . . . . .
H30A H 0.2073 0.6617 0.0614 0.091 Uiso 1 1 calc R U . . .
H30B H 0.3066 0.6921 0.0873 0.091 Uiso 1 1 calc R U . . .
H30C H 0.2812 0.7129 0.0332 0.091 Uiso 1 1 calc R U . . .
B1 B 0.3332(9) 0.8098(6) -0.0543(4) 0.067(3) Uiso 0.606(13) 1 d D . P A 1
F1 F 0.4232(3) 0.8516(2) -0.04646(18) 0.1104(14) Uani 0.606(13) 1 d D U P A 1
F2 F 0.2620(4) 0.8276(3) -0.0204(2) 0.1354(19) Uani 0.606(13) 1 d D U P A 1
F3 F 0.3552(7) 0.7440(3) -0.0446(4) 0.102(3) Uani 0.606(13) 1 d D U P A 1
F4 F 0.3054(16) 0.8156(11) -0.1004(4) 0.247(12) Uani 0.606(13) 1 d D U P A 1
B1A B 0.3277(11) 0.8333(8) -0.0601(5) 0.067(3) Uiso 0.394(13) 1 d D . P A 2
F1A F 0.4232(3) 0.8516(2) -0.04646(18) 0.1104(14) Uani 0.394(13) 1 d D U P A 2
F2A F 0.2620(4) 0.8276(3) -0.0204(2) 0.1354(19) Uani 0.394(13) 1 d D U P A 2
F3A F 0.3323(11) 0.7786(10) -0.0906(8) 0.156(12) Uani 0.394(13) 1 d D U P A 2
F4A F 0.2860(8) 0.8870(8) -0.0844(4) 0.101(5) Uani 0.394(13) 1 d D U P A 2
B2 B 0.0595(12) 1.2240(8) 0.1987(6) 0.103(3) Uiso 0.613(9) 1 d D . P B 1
F5 F -0.0207(13) 1.2247(6) 0.1651(7) 0.221(8) Uani 0.613(9) 1 d D U P B 1
F6 F 0.0707(6) 1.1573(3) 0.2142(3) 0.102(3) Uani 0.613(9) 1 d D U P B 1
F7 F 0.1542(7) 1.2421(4) 0.1774(3) 0.124(3) Uani 0.613(9) 1 d D U P B 1
F8 F 0.0417(8) 1.2655(6) 0.2379(5) 0.176(6) Uani 0.613(9) 1 d D U P B 1
B2A B 0.0533(16) 1.2223(10) 0.1935(7) 0.103(3) Uiso 0.387(9) 1 d D . P B 2
F5A F 0.0674(15) 1.1918(7) 0.1484(6) 0.147(7) Uani 0.387(9) 1 d D U P B 2
F6A F 0.123(2) 1.2058(15) 0.2295(8) 0.248(13) Uani 0.387(9) 1 d D U P B 2
F7A F 0.0476(10) 1.2925(5) 0.1851(5) 0.104(5) Uani 0.387(9) 1 d D U P B 2
F8A F -0.0420(14) 1.2038(9) 0.2117(7) 0.169(9) Uani 0.387(9) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.884(4) . ?
Fe1 N7 1.882(4) . ?
Fe1 N3 1.981(3) . ?
Fe1 N8 1.984(4) . ?
Fe1 N5 1.982(4) . ?
Fe1 N10 1.992(4) . ?
N1 C1 1.332(6) . ?
N1 C4 1.342(7) . ?
C1 N2 1.329(6) . ?
C1 C6 1.473(7) . ?
N2 C2 1.334(6) . ?
C2 C3 1.377(7) . ?
C2 N4 1.402(6) . ?
N3 C10 1.321(6) . ?
N3 C6 1.353(6) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.504(7) . ?
N4 C13 1.373(6) . ?
N4 N5 1.390(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N5 C11 1.336(6) . ?
C6 C7 1.380(7) . ?
N6 C16 1.339(6) . ?
N6 C19 1.349(7) . ?
C7 C8 1.366(8) . ?
C7 H7 0.9300 . ?
N7 C16 1.329(6) . ?
N7 C17 1.346(6) . ?
C8 C9 1.366(8) . ?
C8 H8 0.9300 . ?
N8 C25 1.337(6) . ?
N8 C21 1.364(6) . ?
C9 C10 1.389(7) . ?
C9 H9 0.9300 . ?
N9 C28 1.378(6) . ?
N9 N10 1.391(5) . ?
N9 C17 1.379(6) . ?
C10 H10 0.9300 . ?
N10 C26 1.322(6) . ?
C11 C12 1.399(7) . ?
C11 C14 1.489(7) . ?
C12 C13 1.351(7) . ?
C12 H12 0.9300 . ?
C13 C15 1.475(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.465(7) . ?
C17 C18 1.372(7) . ?
C18 C19 1.391(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.496(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.371(7) . ?
C22 C23 1.373(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.400(7) . ?
C26 C29 1.485(7) . ?
C27 C28 1.356(7) . ?
C27 H27 0.9300 . ?
C28 C30 1.478(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
B1 F3 1.320(12) . ?
B1 F4 1.317(13) . ?
B1 F2 1.345(11) . ?
B1 F1 1.422(12) . ?
B1A F1A 1.327(14) . ?
B1A F4A 1.339(16) . ?
B1A F3A 1.342(15) . ?
B1A F2A 1.380(14) . ?
B2 F6 1.356(15) . ?
B2 F8 1.355(15) . ?
B2 F7 1.389(15) . ?
B2 F5 1.379(15) . ?
B2A F6A 1.364(18) . ?
B2A F7A 1.370(18) . ?
B2A F5A 1.377(17) . ?
B2A F8A 1.364(18) . ?

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 N7 178.53(16) . . ?
N2 Fe1 N3 80.75(15) . . ?
N7 Fe1 N3 99.96(15) . . ?
N2 Fe1 N8 100.78(15) . . ?
N7 Fe1 N8 80.50(16) . . ?
N3 Fe1 N8 92.29(15) . . ?
N2 Fe1 N5 79.69(15) . . ?
N7 Fe1 N5 99.59(15) . . ?
N3 Fe1 N5 160.43(16) . . ?
N8 Fe1 N5 91.85(16) . . ?
N2 Fe1 N10 98.84(15) . . ?
N7 Fe1 N10 79.91(15) . . ?
N3 Fe1 N10 88.74(15) . . ?
N8 Fe1 N10 160.26(16) . . ?
N5 Fe1 N10 93.74(14) . . ?
C1 N1 C4 115.1(4) . . ?
N1 C1 N2 125.7(4) . . ?
N1 C1 C6 122.9(4) . . ?
N2 C1 C6 111.4(4) . . ?
C1 N2 C2 118.5(4) . . ?
C1 N2 Fe1 119.8(3) . . ?
C2 N2 Fe1 121.1(3) . . ?
N2 C2 C3 120.5(4) . . ?
N2 C2 N4 110.7(4) . . ?
C3 C2 N4 128.8(4) . . ?
C10 N3 C6 118.6(4) . . ?
C10 N3 Fe1 127.2(3) . . ?
C6 N3 Fe1 114.0(3) . . ?
C2 C3 C4 116.9(5) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
N1 C4 C3 123.3(5) . . ?
N1 C4 C5 116.6(5) . . ?
C3 C4 C5 120.1(5) . . ?
C13 N4 N5 111.2(4) . . ?
C13 N4 C2 133.0(4) . . ?
N5 N4 C2 115.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 N5 N4 105.1(4) . . ?
C11 N5 Fe1 142.3(3) . . ?
N4 N5 Fe1 112.5(3) . . ?
N3 C6 C7 121.9(5) . . ?
N3 C6 C1 113.9(4) . . ?
C7 C6 C1 124.1(5) . . ?
C16 N6 C19 116.0(4) . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C16 N7 C17 119.8(4) . . ?
C16 N7 Fe1 119.8(3) . . ?
C17 N7 Fe1 120.3(3) . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C25 N8 C21 117.3(4) . . ?
C25 N8 Fe1 128.2(3) . . ?
C21 N8 Fe1 114.5(3) . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C28 N9 N10 110.7(4) . . ?
C28 N9 C17 132.7(4) . . ?
N10 N9 C17 116.4(3) . . ?
N3 C10 C9 121.8(5) . . ?
N3 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C26 N10 N9 105.4(4) . . ?
C26 N10 Fe1 142.4(3) . . ?
N9 N10 Fe1 111.8(3) . . ?
N5 C11 C12 109.5(4) . . ?
N5 C11 C14 122.0(4) . . ?
C12 C11 C14 128.5(4) . . ?
C13 C12 C11 108.8(4) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
C12 C13 N4 105.3(4) . . ?
C12 C13 C15 130.5(5) . . ?
N4 C13 C15 124.2(5) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 N6 124.5(4) . . ?
N7 C16 C21 112.3(4) . . ?
N6 C16 C21 123.2(4) . . ?
N7 C17 C18 119.4(4) . . ?
N7 C17 N9 111.3(4) . . ?
C18 C17 N9 129.2(4) . . ?
C17 C18 C19 117.9(5) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
N6 C19 C18 122.3(4) . . ?
N6 C19 C20 116.6(5) . . ?
C18 C19 C20 121.0(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N8 122.7(4) . . ?
C22 C21 C16 124.4(5) . . ?
N8 C21 C16 112.9(4) . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N8 C25 C24 122.5(5) . . ?
N8 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N10 C26 C27 110.4(4) . . ?
N10 C26 C29 123.5(4) . . ?
C27 C26 C29 126.1(4) . . ?
C28 C27 C26 107.9(4) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
C27 C28 N9 105.6(4) . . ?
C27 C28 C30 129.7(5) . . ?
N9 C28 C30 124.7(5) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F3 B1 F4 109.4(12) . . ?
F3 B1 F2 104.5(9) . . ?
F4 B1 F2 117.2(13) . . ?
F3 B1 F1 109.7(9) . . ?
F4 B1 F1 108.4(12) . . ?
F2 B1 F1 107.6(8) . . ?
F1A B1A F4A 107.6(12) . . ?
F1A B1A F3A 110.0(12) . . ?
F4A B1A F3A 108.1(15) . . ?
F1A B1A F2A 111.1(11) . . ?
F4A B1A F2A 102.1(11) . . ?
F3A B1A F2A 117.2(15) . . ?
F6 B2 F8 109.0(13) . . ?
F6 B2 F7 106.0(11) . . ?
F8 B2 F7 109.4(12) . . ?
F6 B2 F5 107.3(12) . . ?
F8 B2 F5 113.3(15) . . ?
F7 B2 F5 111.6(14) . . ?
F6A B2A F7A 112.7(19) . . ?
F6A B2A F5A 118(2) . . ?
F7A B2A F5A 105.9(15) . . ?
F6A B2A F8A 105.0(19) . . ?
F7A B2A F8A 105.7(16) . . ?
F5A B2A F8A 109.5(17) . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 N2 0.9(7) . . . . ?
C4 N1 C1 C6 -175.0(4) . . . . ?
N1 C1 N2 C2 -1.7(7) . . . . ?
C6 C1 N2 C2 174.6(4) . . . . ?
N1 C1 N2 Fe1 -172.8(3) . . . . ?
C6 C1 N2 Fe1 3.5(5) . . . . ?
N3 Fe1 N2 C1 -4.0(3) . . . . ?
N8 Fe1 N2 C1 -94.6(3) . . . . ?
N5 Fe1 N2 C1 175.5(4) . . . . ?
N10 Fe1 N2 C1 83.3(3) . . . . ?
N3 Fe1 N2 C2 -174.9(3) . . . . ?
N8 Fe1 N2 C2 94.5(3) . . . . ?
N5 Fe1 N2 C2 4.6(3) . . . . ?
N10 Fe1 N2 C2 -87.6(3) . . . . ?
C1 N2 C2 C3 1.3(6) . . . . ?
Fe1 N2 C2 C3 172.3(3) . . . . ?
C1 N2 C2 N4 -177.0(4) . . . . ?
Fe1 N2 C2 N4 -6.0(5) . . . . ?
N2 C2 C3 C4 -0.3(7) . . . . ?
N4 C2 C3 C4 177.7(5) . . . . ?
C1 N1 C4 C3 0.3(7) . . . . ?
C1 N1 C4 C5 -179.2(5) . . . . ?
C2 C3 C4 N1 -0.5(8) . . . . ?
C2 C3 C4 C5 178.9(5) . . . . ?
N2 C2 N4 C13 -174.3(4) . . . . ?
C3 C2 N4 C13 7.6(8) . . . . ?
N2 C2 N4 N5 3.9(5) . . . . ?
C3 C2 N4 N5 -174.2(4) . . . . ?
C13 N4 N5 C11 -0.3(5) . . . . ?
C2 N4 N5 C11 -178.9(4) . . . . ?
C13 N4 N5 Fe1 178.0(3) . . . . ?
C2 N4 N5 Fe1 -0.6(4) . . . . ?
C10 N3 C6 C7 -0.8(7) . . . . ?
Fe1 N3 C6 C7 173.7(4) . . . . ?
C10 N3 C6 C1 -177.4(4) . . . . ?
Fe1 N3 C6 C1 -2.8(5) . . . . ?
N1 C1 C6 N3 176.2(4) . . . . ?
N2 C1 C6 N3 -0.2(5) . . . . ?
N1 C1 C6 C7 -0.3(7) . . . . ?
N2 C1 C6 C7 -176.7(4) . . . . ?
N3 C6 C7 C8 0.1(8) . . . . ?
C1 C6 C7 C8 176.3(5) . . . . ?
N3 Fe1 N7 C16 -94.0(3) . . . . ?
N8 Fe1 N7 C16 -3.4(3) . . . . ?
N5 Fe1 N7 C16 86.9(3) . . . . ?
N10 Fe1 N7 C16 179.0(3) . . . . ?
N3 Fe1 N7 C17 90.2(3) . . . . ?
N8 Fe1 N7 C17 -179.1(3) . . . . ?
N5 Fe1 N7 C17 -88.8(3) . . . . ?
N10 Fe1 N7 C17 3.3(3) . . . . ?
C6 C7 C8 C9 0.6(9) . . . . ?
C7 C8 C9 C10 -0.7(10) . . . . ?
C6 N3 C10 C9 0.8(7) . . . . ?
Fe1 N3 C10 C9 -173.0(4) . . . . ?
C8 C9 C10 N3 -0.1(9) . . . . ?
C28 N9 N10 C26 -0.4(5) . . . . ?
C17 N9 N10 C26 -176.2(4) . . . . ?
C28 N9 N10 Fe1 173.7(3) . . . . ?
C17 N9 N10 Fe1 -2.1(4) . . . . ?
N4 N5 C11 C12 -0.5(5) . . . . ?
Fe1 N5 C11 C12 -177.8(4) . . . . ?
N4 N5 C11 C14 178.4(4) . . . . ?
Fe1 N5 C11 C14 1.0(8) . . . . ?
N5 C11 C12 C13 1.1(6) . . . . ?
C14 C11 C12 C13 -177.7(5) . . . . ?
C11 C12 C13 N4 -1.2(5) . . . . ?
C11 C12 C13 C15 176.5(5) . . . . ?
N5 N4 C13 C12 0.9(5) . . . . ?
C2 N4 C13 C12 179.2(5) . . . . ?
N5 N4 C13 C15 -177.0(5) . . . . ?
C2 N4 C13 C15 1.3(8) . . . . ?
C17 N7 C16 N6 -0.6(6) . . . . ?
Fe1 N7 C16 N6 -176.4(3) . . . . ?
C17 N7 C16 C21 179.5(4) . . . . ?
Fe1 N7 C16 C21 3.8(5) . . . . ?
C19 N6 C16 N7 1.1(7) . . . . ?
C19 N6 C16 C21 -179.0(4) . . . . ?
C16 N7 C17 C18 -0.9(6) . . . . ?
Fe1 N7 C17 C18 174.8(3) . . . . ?
C16 N7 C17 N9 179.0(4) . . . . ?
Fe1 N7 C17 N9 -5.3(5) . . . . ?
C28 N9 C17 N7 -170.1(4) . . . . ?
N10 N9 C17 N7 4.6(5) . . . . ?
C28 N9 C17 C18 9.8(8) . . . . ?
N10 N9 C17 C18 -175.5(4) . . . . ?
N7 C17 C18 C19 1.8(7) . . . . ?
N9 C17 C18 C19 -178.1(4) . . . . ?
C16 N6 C19 C18 -0.2(7) . . . . ?
C16 N6 C19 C20 179.7(5) . . . . ?
C17 C18 C19 N6 -1.3(8) . . . . ?
C17 C18 C19 C20 178.9(5) . . . . ?
C25 N8 C21 C22 -1.1(7) . . . . ?
Fe1 N8 C21 C22 -180.0(4) . . . . ?
C25 N8 C21 C16 178.0(4) . . . . ?
Fe1 N8 C21 C16 -0.8(5) . . . . ?
N7 C16 C21 C22 177.4(4) . . . . ?
N6 C16 C21 C22 -2.4(7) . . . . ?
N7 C16 C21 N8 -1.7(6) . . . . ?
N6 C16 C21 N8 178.4(4) . . . . ?
N8 C21 C22 C23 2.6(8) . . . . ?
C16 C21 C22 C23 -176.5(5) . . . . ?
C21 C22 C23 C24 -2.5(8) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C21 N8 C25 C24 -0.4(7) . . . . ?
Fe1 N8 C25 C24 178.3(4) . . . . ?
C23 C24 C25 N8 0.4(8) . . . . ?
N9 N10 C26 C27 0.0(5) . . . . ?
Fe1 N10 C26 C27 -171.1(4) . . . . ?
N9 N10 C26 C29 177.8(4) . . . . ?
Fe1 N10 C26 C29 6.8(8) . . . . ?
N10 C26 C27 C28 0.5(6) . . . . ?
C29 C26 C27 C28 -177.3(5) . . . . ?
C26 C27 C28 N9 -0.7(5) . . . . ?
C26 C27 C28 C30 177.8(5) . . . . ?
N10 N9 C28 C27 0.7(5) . . . . ?
C17 N9 C28 C27 175.6(4) . . . . ?
N10 N9 C28 C30 -177.9(4) . . . . ?
C17 N9 C28 C30 -3.0(8) . . . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1ELSo2572
_database_code_depnum_ccdc_archive 'CCDC 1409268'
_audit_update_record             
;
2015-10-23 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'bis(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6-methylpyrimidine)-iron(ii) bis(tetrafluoroborate) hemi(ethanol hydrate)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
C30 H30 Fe N10 2+, 2(B F4 1-), 0.41(C2 H6 O), 0.4(H2 O) 
;
_chemical_formula_sum            'C30.82 H33.26 B2 F8 Fe N10 O0.81'
_chemical_formula_weight         786.20

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   46.241(3)
_cell_length_b                   8.2140(5)
_cell_length_c                   18.5849(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.444(4)
_cell_angle_gamma                90
_cell_volume                     7046.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.24

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             3221
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.512
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8309
_exptl_absorpt_correction_T_max  0.9118
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50445
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.519
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6402
_reflns_number_gt                5086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
dfix  1.37 b2 f6  b2 f7  b2 f8  b2 f6a  b2 f7a  b2 f8a
dang  2.24 f5 f6  f5 f7  f5 f8  f5 f6a  f5 f7a  f5 f8a
dang  2.24 f6 f7  f6 f8  f7 f8  f6a f7a f6a f8a f7a f8a
dfix  1.42 o1 c31
dfix  1.52 c31 c32
dang  2.41 o1 c32
dfix  0.90 o2 h1o  o2 h2o
dang  1.47 h1o h2o
isor 0.02 0.04 f6 f7 f8 f6a f7a f8a o1 c31 c32 o2
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²+47.4560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6402
_refine_ls_number_parameters     536
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
_restr_distance_details
B2 F6 1_555 1.37 0.02 -0.07 'generated by SHELX DFIX'
B2 F7 1_555 1.37 0.02 0.05 'generated by SHELX DFIX'
B2 F8 1_555 1.37 0.02 0.01 'generated by SHELX DFIX'
B2 F6A 1_555 1.37 0.02 -0.07 'generated by SHELX DFIX'
B2 F7A 1_555 1.37 0.02 -0.01 'generated by SHELX DFIX'
B2 F8A 1_555 1.37 0.02 -0.01 'generated by SHELX DFIX'
O1 C31 1_555 1.42 0.02 -0.08 'generated by SHELX DFIX'
C31 C32 1_555 1.52 0.02 -0.04 'generated by SHELX DFIX'
O2 H1O 1_555 0.90 0.02 0.02 'generated by SHELX DFIX'
O2 H2O 1_555 0.90 0.02 0.01 'generated by SHELX DFIX'
F5 F6 1_555 2.24 0.04 0.18 'generated by SHELX DANG'
F5 F7 1_555 2.24 0.04 -0.03 'generated by SHELX DANG'
F5 F8 1_555 2.24 0.04 -0.06 'generated by SHELX DANG'
F5 F6A 1_555 2.24 0.04 -0.07 'generated by SHELX DANG'
F5 F7A 1_555 2.24 0.04 -0.05 'generated by SHELX DANG'
F5 F8A 1_555 2.24 0.04 -0.12 'generated by SHELX DANG'
F6 F7 1_555 2.24 0.04 -0.04 'generated by SHELX DANG'
F6 F8 1_555 2.24 0.04 -0.07 'generated by SHELX DANG'
F7 F8 1_555 2.24 0.04 -0.17 'generated by SHELX DANG'
F6A F7A 1_555 2.24 0.04 0.02 'generated by SHELX DANG'
F6A F8A 1_555 2.24 0.04 0.03 'generated by SHELX DANG'
F7A F8A 1_555 2.24 0.04 -0.07 'generated by SHELX DANG'
O1 C32 1_555 2.41 0.04 -0.05 'generated by SHELX DANG'
H1O H2O 1_555 1.47 0.04 0.02 'generated by SHELX DANG'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.87869(2) 0.23666(7) 0.13207(3) 0.0277(2) Uani 1 1 d . . . . .
N1 N 0.79409(8) 0.2867(6) 0.0596(2) 0.0464(11) Uani 1 1 d . . . . .
C1 C 0.82270(9) 0.2872(6) 0.0688(2) 0.0339(10) Uani 1 1 d . . . . .
N2 N 0.83780(7) 0.2394(4) 0.12970(18) 0.0282(8) Uani 1 1 d . . . . .
C2 C 0.82309(9) 0.1889(6) 0.1851(2) 0.0328(10) Uani 1 1 d . . . . .
N3 N 0.87044(7) 0.3167(5) 0.03229(19) 0.0306(8) Uani 1 1 d . . . . .
C3 C 0.79326(10) 0.1842(7) 0.1808(3) 0.0424(12) Uani 1 1 d . . . . .
H3 H 0.7829 0.1480 0.2190 0.051 Uiso 1 1 calc R U . . .
N4 N 0.84230(8) 0.1470(5) 0.2440(2) 0.0358(9) Uani 1 1 d . . . . .
C4 C 0.77955(10) 0.2362(7) 0.1165(3) 0.0481(13) Uani 1 1 d . . . . .
N5 N 0.87179(8) 0.1647(5) 0.23270(19) 0.0318(8) Uani 1 1 d . . . . .
C5 C 0.74730(12) 0.2441(12) 0.1082(4) 0.085(3) Uani 1 1 d . . . . .
H5A H 0.7409 0.3508 0.1212 0.127 Uiso 1 1 calc R U . . .
H5B H 0.7392 0.1647 0.1391 0.127 Uiso 1 1 calc R U . . .
H5C H 0.7410 0.2219 0.0590 0.127 Uiso 1 1 calc R U . . .
C6 C 0.84180(10) 0.3342(6) 0.0125(2) 0.0354(10) Uani 1 1 d . . . . .
N6 N 0.96298(8) 0.3773(6) 0.1605(2) 0.0455(11) Uani 1 1 d . . . . .
N7 N 0.91954(7) 0.2335(4) 0.13306(19) 0.0284(8) Uani 1 1 d . . . . .
C7 C 0.83195(11) 0.3910(7) -0.0544(3) 0.0475(13) Uani 1 1 d . . . . .
H7 H 0.8122 0.4049 -0.0656 0.057 Uiso 1 1 calc R U . . .
N8 N 0.88679(7) 0.4578(5) 0.17080(19) 0.0306(8) Uani 1 1 d . . . . .
C8 C 0.85210(12) 0.4271(8) -0.1048(3) 0.0560(15) Uani 1 1 d . . . . .
H8 H 0.8461 0.4643 -0.1506 0.067 Uiso 1 1 calc R U . . .
N9 N 0.91497(8) -0.0160(5) 0.0861(2) 0.0356(9) Uani 1 1 d . . . . .
C9 C 0.88101(12) 0.4069(7) -0.0858(3) 0.0493(13) Uani 1 1 d . . . . .
H9 H 0.8948 0.4308 -0.1186 0.059 Uiso 1 1 calc R U . . .
N10 N 0.88553(8) 0.0142(5) 0.09301(19) 0.0319(8) Uani 1 1 d . . . . .
C10 C 0.88950(10) 0.3515(6) -0.0182(3) 0.0385(11) Uani 1 1 d . . . . .
H10 H 0.9092 0.3373 -0.0064 0.046 Uiso 1 1 calc R U . . .
C11 C 0.88515(10) 0.1415(6) 0.2966(3) 0.0384(11) Uani 1 1 d . . . . .
C12 C 0.86521(12) 0.1047(7) 0.3482(3) 0.0504(14) Uani 1 1 d . . . . .
H12 H 0.8696 0.0809 0.3966 0.060 Uiso 1 1 calc R U . . .
C13 C 0.83842(11) 0.1104(7) 0.3144(3) 0.0474(13) Uani 1 1 d . . . . .
C14 C 0.91728(11) 0.1579(7) 0.3092(3) 0.0467(13) Uani 1 1 d . . . . .
H14A H 0.9266 0.1171 0.2681 0.070 Uiso 1 1 calc R U . . .
H14B H 0.9237 0.0966 0.3512 0.070 Uiso 1 1 calc R U . . .
H14C H 0.9222 0.2705 0.3164 0.070 Uiso 1 1 calc R U . . .
C15 C 0.80931(13) 0.0874(11) 0.3439(3) 0.075(2) Uani 1 1 d . . . . .
H15A H 0.7989 0.1884 0.3413 0.113 Uiso 1 1 calc R U . . .
H15B H 0.8117 0.0528 0.3933 0.113 Uiso 1 1 calc R U . . .
H15C H 0.7987 0.0062 0.3162 0.113 Uiso 1 1 calc R U . . .
C16 C 0.93452(9) 0.3650(6) 0.1568(2) 0.0330(10) Uani 1 1 d . . . . .
C17 C 0.93407(9) 0.1060(6) 0.1094(2) 0.0338(10) Uani 1 1 d . . . . .
C18 C 0.96397(10) 0.1087(7) 0.1122(3) 0.0473(13) Uani 1 1 d . . . . .
H18 H 0.9745 0.0197 0.0972 0.057 Uiso 1 1 calc R U . . .
C19 C 0.97764(10) 0.2472(8) 0.1380(3) 0.0499(14) Uani 1 1 d . . . . .
C20 C 1.01012(12) 0.2627(10) 0.1411(4) 0.081(2) Uani 1 1 d . . . . .
H20A H 1.0156 0.3385 0.1050 0.122 Uiso 1 1 calc R U . . .
H20B H 1.0186 0.1583 0.1323 0.122 Uiso 1 1 calc R U . . .
H20C H 1.0169 0.3011 0.1879 0.122 Uiso 1 1 calc R U . . .
C21 C 0.91551(9) 0.4929(6) 0.1817(2) 0.0331(10) Uani 1 1 d . . . . .
C22 C 0.92536(11) 0.6322(6) 0.2147(3) 0.0447(12) Uani 1 1 d . . . . .
H22 H 0.9451 0.6532 0.2209 0.054 Uiso 1 1 calc R U . . .
C23 C 0.90532(13) 0.7419(6) 0.2387(3) 0.0526(14) Uani 1 1 d . . . . .
H23 H 0.9115 0.8354 0.2633 0.063 Uiso 1 1 calc R U . . .
C24 C 0.87632(13) 0.7121(7) 0.2260(3) 0.0502(14) Uani 1 1 d . . . . .
H24 H 0.8627 0.7874 0.2397 0.060 Uiso 1 1 calc R U . . .
C25 C 0.86766(10) 0.5681(6) 0.1926(2) 0.0366(11) Uani 1 1 d . . . . .
H25 H 0.8480 0.5469 0.1849 0.044 Uiso 1 1 calc R U . . .
C26 C 0.87163(11) -0.1134(6) 0.0637(2) 0.0385(11) Uani 1 1 d . . . . .
C27 C 0.89141(13) -0.2235(6) 0.0376(3) 0.0488(13) Uani 1 1 d . . . . .
H27 H 0.8868 -0.3213 0.0145 0.059 Uiso 1 1 calc R U . . .
C28 C 0.91850(12) -0.1639(6) 0.0518(3) 0.0443(12) Uani 1 1 d . . . . .
C29 C 0.83958(12) -0.1279(7) 0.0600(3) 0.0547(14) Uani 1 1 d . . . . .
H29A H 0.8329 -0.1247 0.1078 0.082 Uiso 1 1 calc R U . . .
H29B H 0.8340 -0.2292 0.0375 0.082 Uiso 1 1 calc R U . . .
H29C H 0.8312 -0.0393 0.0323 0.082 Uiso 1 1 calc R U . . .
C30 C 0.94717(14) -0.2319(8) 0.0352(4) 0.0655(17) Uani 1 1 d . . . . .
H30A H 0.9444 -0.3322 0.0092 0.098 Uiso 1 1 calc R U . . .
H30B H 0.9585 -0.2518 0.0794 0.098 Uiso 1 1 calc R U . . .
H30C H 0.9571 -0.1555 0.0065 0.098 Uiso 1 1 calc R U . . .
B1 B 0.79088(17) 0.6487(12) 0.2150(5) 0.070(2) Uani 1 1 d . . . . .
F1 F 0.79959(9) 0.5950(6) 0.1501(2) 0.0861(12) Uani 1 1 d . . . . .
F2 F 0.76226(9) 0.6548(10) 0.2159(3) 0.143(3) Uani 1 1 d . . . . .
F3 F 0.80417(16) 0.7895(8) 0.2310(4) 0.166(3) Uani 1 1 d . . . . .
F4 F 0.80157(12) 0.5393(8) 0.2665(3) 0.128(2) Uani 1 1 d . . . . .
B2 B 0.96107(17) 0.2289(12) -0.0829(4) 0.080(3) Uani 1 1 d D . . . .
F5 F 0.93904(12) 0.1244(7) -0.0688(3) 0.126(2) Uani 1 1 d D . . . .
F6 F 0.9871(3) 0.200(3) -0.1017(16) 0.171(10) Uani 0.373(16) 1 d D U P . .
F7 F 0.9633(5) 0.336(2) -0.0225(7) 0.114(7) Uani 0.373(16) 1 d D U P . .
F8 F 0.9485(4) 0.343(3) -0.1295(10) 0.137(8) Uani 0.373(16) 1 d D U P . .
F6A F 0.9547(3) 0.3735(13) -0.0599(12) 0.154(6) Uani 0.627(16) 1 d D U P . .
F7A F 0.9652(3) 0.216(2) -0.1547(5) 0.176(6) Uani 0.627(16) 1 d D U P . .
F8A F 0.98430(19) 0.1528(15) -0.0490(6) 0.125(4) Uani 0.627(16) 1 d D U P . .
O1 O 0.7594(8) 0.679(4) -0.0535(18) 0.266(17) Uani 0.41 1 d D U P A -1
H1 H 0.7505 0.7065 -0.0911 0.399 Uiso 0.41 1 calc R U P A -1
C31 C 0.7413(7) 0.677(4) 0.0001(19) 0.141(11) Uani 0.41 1 d D U P A -1
H31A H 0.7522 0.6509 0.0449 0.169 Uiso 0.41 1 calc R U P A -1
H31B H 0.7270 0.5915 -0.0091 0.169 Uiso 0.41 1 calc R U P A -1
C32 C 0.7259(7) 0.833(4) 0.0090(14) 0.159(13) Uani 0.41 1 d D U P A -1
H32A H 0.7133 0.8246 0.0480 0.239 Uiso 0.41 1 calc R U P A -1
H32B H 0.7398 0.9184 0.0193 0.239 Uiso 0.41 1 calc R U P A -1
H32C H 0.7147 0.8589 -0.0347 0.239 Uiso 0.41 1 calc R U P A -1
O2 O 0.9856(3) -0.113(2) 0.2391(11) 0.118(6) Uani 0.4 1 d D U P B -2
H1O H 0.995(5) -0.19(2) 0.268(11) 0.142 Uiso 0.4 1 d D U P C -2
H2O H 0.998(4) -0.03(2) 0.231(14) 0.142 Uiso 0.4 1 d D U P D -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N7 1.888(3) . ?
Fe1 N2 1.889(3) . ?
Fe1 N8 1.982(4) . ?
Fe1 N3 1.983(4) . ?
Fe1 N10 1.998(4) . ?
Fe1 N5 2.005(4) . ?
N1 C1 1.324(6) . ?
N1 C4 1.353(7) . ?
C1 N2 1.352(6) . ?
C1 C6 1.461(6) . ?
N2 C2 1.333(6) . ?
C2 C3 1.378(6) . ?
C2 N4 1.411(6) . ?
N3 C10 1.356(6) . ?
N3 C6 1.360(6) . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
N4 C13 1.365(6) . ?
N4 N5 1.400(5) . ?
C4 C5 1.491(7) . ?
N5 C11 1.320(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.379(7) . ?
N6 C16 1.317(6) . ?
N6 C19 1.345(7) . ?
N7 C17 1.332(6) . ?
N7 C16 1.343(6) . ?
C7 C8 1.393(7) . ?
C7 H7 0.9300 . ?
N8 C25 1.345(6) . ?
N8 C21 1.362(5) . ?
C8 C9 1.372(8) . ?
C8 H8 0.9300 . ?
N9 C28 1.386(6) . ?
N9 C17 1.389(6) . ?
N9 N10 1.397(5) . ?
C9 C10 1.372(7) . ?
C9 H9 0.9300 . ?
N10 C26 1.329(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(7) . ?
C11 C14 1.496(7) . ?
C12 C13 1.356(7) . ?
C12 H12 0.9300 . ?
C13 C15 1.496(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.463(7) . ?
C17 C18 1.381(6) . ?
C18 C19 1.374(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.505(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.363(7) . ?
C22 C23 1.385(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.393(7) . ?
C26 C29 1.484(7) . ?
C27 C28 1.356(8) . ?
C27 H27 0.9300 . ?
C28 C30 1.488(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
B1 F2 1.326(8) . ?
B1 F3 1.335(10) . ?
B1 F1 1.367(9) . ?
B1 F4 1.383(10) . ?
B2 F6A 1.302(12) . ?
B2 F6 1.294(13) . ?
B2 F8A 1.363(10) . ?
B2 F8 1.381(14) . ?
B2 F7A 1.364(11) . ?
B2 F5 1.369(10) . ?
B2 F7 1.425(14) . ?
F6 F8A 1.07(3) . ?
F6 F7A 1.38(3) . ?
F7 F6A 0.84(2) . ?
F8 F7A 1.40(2) . ?
F8 F6A 1.33(2) . ?
O1 C31 1.341(18) . ?
O1 H1 0.8200 . ?
C31 C32 1.483(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O2 H1O 0.90(2) . ?
O2 H2O 0.90(2) . ?

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
N7 Fe1 N2 179.21(15) . . ?
N7 Fe1 N8 80.91(15) . . ?
N2 Fe1 N8 99.47(15) . . ?
N7 Fe1 N3 98.63(15) . . ?
N2 Fe1 N3 80.68(15) . . ?
N8 Fe1 N3 93.29(15) . . ?
N7 Fe1 N10 79.10(15) . . ?
N2 Fe1 N10 100.51(15) . . ?
N8 Fe1 N10 160.01(15) . . ?
N3 Fe1 N10 89.38(15) . . ?
N7 Fe1 N5 101.65(15) . . ?
N2 Fe1 N5 79.06(14) . . ?
N8 Fe1 N5 88.20(15) . . ?
N3 Fe1 N5 159.64(14) . . ?
N10 Fe1 N5 96.13(15) . . ?
C1 N1 C4 116.1(4) . . ?
N1 C1 N2 124.7(4) . . ?
N1 C1 C6 123.4(4) . . ?
N2 C1 C6 111.8(4) . . ?
C2 N2 C1 118.3(4) . . ?
C2 N2 Fe1 122.3(3) . . ?
C1 N2 Fe1 119.3(3) . . ?
N2 C2 C3 121.3(4) . . ?
N2 C2 N4 110.4(4) . . ?
C3 C2 N4 128.3(4) . . ?
C10 N3 C6 117.0(4) . . ?
C10 N3 Fe1 128.3(3) . . ?
C6 N3 Fe1 114.7(3) . . ?
C2 C3 C4 116.5(5) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
C13 N4 N5 110.6(4) . . ?
C13 N4 C2 133.2(4) . . ?
N5 N4 C2 115.6(4) . . ?
N1 C4 C3 123.1(4) . . ?
N1 C4 C5 116.5(5) . . ?
C3 C4 C5 120.4(5) . . ?
C11 N5 N4 104.9(4) . . ?
C11 N5 Fe1 142.2(3) . . ?
N4 N5 Fe1 112.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 122.9(4) . . ?
N3 C6 C1 113.5(4) . . ?
C7 C6 C1 123.6(4) . . ?
C16 N6 C19 116.3(4) . . ?
C17 N7 C16 118.7(4) . . ?
C17 N7 Fe1 122.1(3) . . ?
C16 N7 Fe1 119.2(3) . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C25 N8 C21 117.7(4) . . ?
C25 N8 Fe1 127.8(3) . . ?
C21 N8 Fe1 114.2(3) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C28 N9 C17 133.4(4) . . ?
C28 N9 N10 109.9(4) . . ?
C17 N9 N10 116.6(3) . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C26 N10 N9 105.8(4) . . ?
C26 N10 Fe1 141.9(3) . . ?
N9 N10 Fe1 111.9(3) . . ?
N3 C10 C9 122.8(5) . . ?
N3 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N5 C11 C12 110.8(4) . . ?
N5 C11 C14 122.3(4) . . ?
C12 C11 C14 126.9(4) . . ?
C13 C12 C11 107.2(4) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 N4 106.4(4) . . ?
C12 C13 C15 130.0(5) . . ?
N4 C13 C15 123.5(5) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 N7 124.9(4) . . ?
N6 C16 C21 123.1(4) . . ?
N7 C16 C21 111.9(4) . . ?
N7 C17 C18 119.9(4) . . ?
N7 C17 N9 110.3(4) . . ?
C18 C17 N9 129.8(4) . . ?
C19 C18 C17 117.7(5) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
N6 C19 C18 122.4(4) . . ?
N6 C19 C20 116.2(5) . . ?
C18 C19 C20 121.4(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 C22 122.7(4) . . ?
N8 C21 C16 113.6(4) . . ?
C22 C21 C16 123.6(4) . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N8 C25 C24 122.2(5) . . ?
N8 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
N10 C26 C27 110.0(4) . . ?
N10 C26 C29 122.6(5) . . ?
C27 C26 C29 127.3(5) . . ?
C28 C27 C26 108.5(5) . . ?
C28 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
C27 C28 N9 105.8(5) . . ?
C27 C28 C30 130.5(5) . . ?
N9 C28 C30 123.7(5) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 B1 F3 114.3(8) . . ?
F2 B1 F1 111.8(7) . . ?
F3 B1 F1 108.7(7) . . ?
F2 B1 F4 109.3(7) . . ?
F3 B1 F4 105.5(7) . . ?
F1 B1 F4 106.8(7) . . ?
F6A B2 F6 119.0(14) . . ?
F6A B2 F8A 117.0(12) . . ?
F6 B2 F8A 47.3(12) . . ?
F6A B2 F8 59.5(10) . . ?
F6 B2 F8 108.5(15) . . ?
F8A B2 F8 153.1(11) . . ?
F6A B2 F7A 116.2(12) . . ?
F6 B2 F7A 62.3(13) . . ?
F8A B2 F7A 105.3(8) . . ?
F8 B2 F7A 61.2(10) . . ?
F6A B2 F5 109.0(7) . . ?
F6 B2 F5 130.7(14) . . ?
F8A B2 F5 101.5(9) . . ?
F8 B2 F5 104.7(10) . . ?
F7A B2 F5 106.6(9) . . ?
F6A B2 F7 35.5(10) . . ?
F6 B2 F7 107.5(14) . . ?
F8A B2 F7 84.3(10) . . ?
F8 B2 F7 94.8(12) . . ?
F7A B2 F7 144.3(13) . . ?
F5 B2 F7 104.8(10) . . ?
F8A F6 B2 69.7(11) . . ?
F8A F6 F7A 124.4(16) . . ?
B2 F6 F7A 61.3(9) . . ?
F6A F7 B2 64.2(11) . . ?
F7A F8 B2 58.8(9) . . ?
F7A F8 F6A 112.0(12) . . ?
B2 F8 F6A 57.3(7) . . ?
F7 F6A B2 80.3(15) . . ?
F7 F6A F8 143.2(19) . . ?
B2 F6A F8 63.2(9) . . ?
F8 F7A F6 103.1(13) . . ?
F8 F7A B2 60.0(8) . . ?
F6 F7A B2 56.4(8) . . ?
F6 F8A B2 62.9(9) . . ?
C31 O1 H1 109.5 . . ?
O1 C31 C32 113(2) . . ?
O1 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
O1 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H1O O2 H2O 108(5) . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 N2 0.9(8) . . . . ?
C4 N1 C1 C6 178.5(5) . . . . ?
N1 C1 N2 C2 -0.5(7) . . . . ?
C6 C1 N2 C2 -178.3(4) . . . . ?
N1 C1 N2 Fe1 176.6(4) . . . . ?
C6 C1 N2 Fe1 -1.2(5) . . . . ?
N8 Fe1 N2 C2 -90.7(4) . . . . ?
N3 Fe1 N2 C2 177.5(4) . . . . ?
N10 Fe1 N2 C2 89.8(4) . . . . ?
N5 Fe1 N2 C2 -4.4(3) . . . . ?
N8 Fe1 N2 C1 92.3(3) . . . . ?
N3 Fe1 N2 C1 0.5(3) . . . . ?
N10 Fe1 N2 C1 -87.1(4) . . . . ?
N5 Fe1 N2 C1 178.6(4) . . . . ?
C1 N2 C2 C3 0.4(7) . . . . ?
Fe1 N2 C2 C3 -176.6(4) . . . . ?
C1 N2 C2 N4 -178.9(4) . . . . ?
Fe1 N2 C2 N4 4.1(5) . . . . ?
N2 C2 C3 C4 -0.7(7) . . . . ?
N4 C2 C3 C4 178.4(5) . . . . ?
N2 C2 N4 C13 169.9(5) . . . . ?
C3 C2 N4 C13 -9.3(9) . . . . ?
N2 C2 N4 N5 -0.6(6) . . . . ?
C3 C2 N4 N5 -179.8(5) . . . . ?
C1 N1 C4 C3 -1.3(8) . . . . ?
C1 N1 C4 C5 176.6(6) . . . . ?
C2 C3 C4 N1 1.2(8) . . . . ?
C2 C3 C4 C5 -176.6(6) . . . . ?
C13 N4 N5 C11 -1.1(5) . . . . ?
C2 N4 N5 C11 171.5(4) . . . . ?
C13 N4 N5 Fe1 -175.3(3) . . . . ?
C2 N4 N5 Fe1 -2.7(5) . . . . ?
C10 N3 C6 C7 -2.6(7) . . . . ?
Fe1 N3 C6 C7 178.9(4) . . . . ?
C10 N3 C6 C1 177.4(4) . . . . ?
Fe1 N3 C6 C1 -1.1(5) . . . . ?
N1 C1 C6 N3 -176.4(4) . . . . ?
N2 C1 C6 N3 1.5(6) . . . . ?
N1 C1 C6 C7 3.6(8) . . . . ?
N2 C1 C6 C7 -178.6(5) . . . . ?
N8 Fe1 N7 C17 -178.2(4) . . . . ?
N3 Fe1 N7 C17 -86.2(4) . . . . ?
N10 Fe1 N7 C17 1.4(3) . . . . ?
N5 Fe1 N7 C17 95.5(4) . . . . ?
N8 Fe1 N7 C16 0.3(3) . . . . ?
N3 Fe1 N7 C16 92.3(3) . . . . ?
N10 Fe1 N7 C16 180.0(3) . . . . ?
N5 Fe1 N7 C16 -85.9(3) . . . . ?
N3 C6 C7 C8 2.1(8) . . . . ?
C1 C6 C7 C8 -177.9(5) . . . . ?
C6 C7 C8 C9 -0.8(9) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C28 N9 N10 C26 0.2(5) . . . . ?
C17 N9 N10 C26 176.4(4) . . . . ?
C28 N9 N10 Fe1 -173.6(3) . . . . ?
C17 N9 N10 Fe1 2.6(5) . . . . ?
C6 N3 C10 C9 2.0(7) . . . . ?
Fe1 N3 C10 C9 -179.8(4) . . . . ?
C8 C9 C10 N3 -0.8(8) . . . . ?
N4 N5 C11 C12 1.7(6) . . . . ?
Fe1 N5 C11 C12 172.9(4) . . . . ?
N4 N5 C11 C14 -177.0(4) . . . . ?
Fe1 N5 C11 C14 -5.8(8) . . . . ?
N5 C11 C12 C13 -1.8(7) . . . . ?
C14 C11 C12 C13 176.8(5) . . . . ?
C11 C12 C13 N4 1.0(6) . . . . ?
C11 C12 C13 C15 -177.5(7) . . . . ?
N5 N4 C13 C12 0.1(6) . . . . ?
C2 N4 C13 C12 -170.8(5) . . . . ?
N5 N4 C13 C15 178.7(6) . . . . ?
C2 N4 C13 C15 7.8(10) . . . . ?
C19 N6 C16 N7 0.4(7) . . . . ?
C19 N6 C16 C21 177.6(5) . . . . ?
C17 N7 C16 N6 -1.8(7) . . . . ?
Fe1 N7 C16 N6 179.6(4) . . . . ?
C17 N7 C16 C21 -179.2(4) . . . . ?
Fe1 N7 C16 C21 2.2(5) . . . . ?
C16 N7 C17 C18 2.4(7) . . . . ?
Fe1 N7 C17 C18 -179.1(4) . . . . ?
C16 N7 C17 N9 -178.9(4) . . . . ?
Fe1 N7 C17 N9 -0.4(5) . . . . ?
C28 N9 C17 N7 173.6(5) . . . . ?
N10 N9 C17 N7 -1.5(5) . . . . ?
C28 N9 C17 C18 -7.9(9) . . . . ?
N10 N9 C17 C18 177.0(5) . . . . ?
N7 C17 C18 C19 -1.7(7) . . . . ?
N9 C17 C18 C19 179.9(5) . . . . ?
C16 N6 C19 C18 0.3(8) . . . . ?
C16 N6 C19 C20 179.0(5) . . . . ?
C17 C18 C19 N6 0.4(8) . . . . ?
C17 C18 C19 C20 -178.3(6) . . . . ?
C25 N8 C21 C22 1.3(7) . . . . ?
Fe1 N8 C21 C22 -173.3(4) . . . . ?
C25 N8 C21 C16 179.4(4) . . . . ?
Fe1 N8 C21 C16 4.9(5) . . . . ?
N6 C16 C21 N8 177.9(4) . . . . ?
N7 C16 C21 N8 -4.6(6) . . . . ?
N6 C16 C21 C22 -3.9(7) . . . . ?
N7 C16 C21 C22 173.6(4) . . . . ?
N8 C21 C22 C23 0.6(7) . . . . ?
C16 C21 C22 C23 -177.3(5) . . . . ?
C21 C22 C23 C24 -2.9(8) . . . . ?
C22 C23 C24 C25 3.3(8) . . . . ?
C21 N8 C25 C24 -0.9(7) . . . . ?
Fe1 N8 C25 C24 172.8(4) . . . . ?
C23 C24 C25 N8 -1.4(8) . . . . ?
N9 N10 C26 C27 -0.5(5) . . . . ?
Fe1 N10 C26 C27 170.2(4) . . . . ?
N9 N10 C26 C29 -179.8(4) . . . . ?
Fe1 N10 C26 C29 -9.1(8) . . . . ?
N10 C26 C27 C28 0.6(6) . . . . ?
C29 C26 C27 C28 179.9(5) . . . . ?
C26 C27 C28 N9 -0.5(6) . . . . ?
C26 C27 C28 C30 -179.6(6) . . . . ?
C17 N9 C28 C27 -175.2(5) . . . . ?
N10 N9 C28 C27 0.2(5) . . . . ?
C17 N9 C28 C30 4.1(9) . . . . ?
N10 N9 C28 C30 179.4(5) . . . . ?
F6A B2 F6 F8A 101.2(19) . . . . ?
F8 B2 F6 F8A 165.9(16) . . . . ?
F7A B2 F6 F8A -153(2) . . . . ?
F5 B2 F6 F8A -64(2) . . . . ?
F7 B2 F6 F8A 64.5(17) . . . . ?
F6A B2 F6 F7A -106.1(16) . . . . ?
F8A B2 F6 F7A 153(2) . . . . ?
F8 B2 F6 F7A -41.4(15) . . . . ?
F5 B2 F6 F7A 88.5(18) . . . . ?
F7 B2 F6 F7A -142.8(14) . . . . ?
F6 B2 F7 F6A 116(2) . . . . ?
F8A B2 F7 F6A 158(2) . . . . ?
F8 B2 F7 F6A 4.6(19) . . . . ?
F7A B2 F7 F6A 49(3) . . . . ?
F5 B2 F7 F6A -102.0(18) . . . . ?
F6A B2 F8 F7A 155.3(14) . . . . ?
F6 B2 F8 F7A 41.9(15) . . . . ?
F8A B2 F8 F7A 65(3) . . . . ?
F5 B2 F8 F7A -101.1(11) . . . . ?
F7 B2 F8 F7A 152.2(14) . . . . ?
F6 B2 F8 F6A -113.4(15) . . . . ?
F8A B2 F8 F6A -90(3) . . . . ?
F7A B2 F8 F6A -155.3(14) . . . . ?
F5 B2 F8 F6A 103.6(9) . . . . ?
F7 B2 F8 F6A -3.1(13) . . . . ?
B2 F7 F6A F8 -8(3) . . . . ?
F6 B2 F6A F7 -79(2) . . . . ?
F8A B2 F6A F7 -25(2) . . . . ?
F8 B2 F6A F7 -175(2) . . . . ?
F7A B2 F6A F7 -151(2) . . . . ?
F5 B2 F6A F7 89(2) . . . . ?
F6 B2 F6A F8 95.4(18) . . . . ?
F8A B2 F6A F8 149.5(13) . . . . ?
F7A B2 F6A F8 24.1(13) . . . . ?
F5 B2 F6A F8 -96.2(11) . . . . ?
F7 B2 F6A F8 175(2) . . . . ?
F7A F8 F6A F7 -14(4) . . . . ?
B2 F8 F6A F7 9(4) . . . . ?
F7A F8 F6A B2 -22.7(12) . . . . ?
B2 F8 F7A F6 -37.7(13) . . . . ?
F6A F8 F7A F6 -15(2) . . . . ?
F6A F8 F7A B2 22.3(12) . . . . ?
F8A F6 F7A F8 71(3) . . . . ?
B2 F6 F7A F8 39.5(13) . . . . ?
F8A F6 F7A B2 31(2) . . . . ?
F6A B2 F7A F8 -23.7(13) . . . . ?
F6 B2 F7A F8 -134.3(18) . . . . ?
F8A B2 F7A F8 -154.8(13) . . . . ?
F5 B2 F7A F8 98.0(11) . . . . ?
F7 B2 F7A F8 -53(2) . . . . ?
F6A B2 F7A F6 110.7(16) . . . . ?
F8A B2 F7A F6 -20.5(16) . . . . ?
F8 B2 F7A F6 134.3(18) . . . . ?
F5 B2 F7A F6 -127.7(15) . . . . ?
F7 B2 F7A F6 81(2) . . . . ?
F7A F6 F8A B2 -29.2(18) . . . . ?
F6A B2 F8A F6 -105.8(19) . . . . ?
F8 B2 F8A F6 -31(3) . . . . ?
F7A B2 F8A F6 24.9(19) . . . . ?
F5 B2 F8A F6 135.9(17) . . . . ?
F7 B2 F8A F6 -120.1(19) . . . . ?

_refine_diff_density_max         0.778
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.077

