#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:52:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179428 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/25/4332501.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332501
loop_
_publ_author_name
'Graziani, Olivier'
'Hamon, Paul'
'Thépot, Jean-Yves'
'Toupet, Loïc'
'Szilágyi, Petra Á.'
'Molnár, Gábor'
'Bousseksou, Azzedine'
'Tilset, Mats'
'Hamon, Jean-René'
_publ_section_title
;
 Noveltert-Butyl-tris(3-hydrocarbylpyrazol-1-yl)borate Ligands: 
 Synthesis, Spectroscopic Studies, and Coordination Chemistry#
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5661
_journal_page_last               5674
_journal_paper_doi               10.1021/ic060458n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C27 H38 B2 Cl2 F6 Fe N12 P'
_chemical_formula_weight         824.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.3087(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6712(2)
_cell_length_b                   21.5213(3)
_cell_length_c                   14.5322(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3591.27(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8213
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.685
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+2.3151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                5615
_reflns_number_total             8213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060458nsup2.cif
_cod_data_source_block           og
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4332501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
P1 P 0.50384(6) 0.25399(3) -0.06110(5) 0.02152(17) Uani 1 1 d .
F1 F 0.50753(17) 0.32822(8) -0.06625(15) 0.0448(5) Uani 1 1 d .
F2 F 0.50167(16) 0.18006(8) -0.05701(13) 0.0388(5) Uani 1 1 d .
F3 F 0.57214(15) 0.24985(7) -0.14785(12) 0.0294(4) Uani 1 1 d .
F4 F 0.43600(18) 0.25794(8) 0.02478(14) 0.0423(5) Uani 1 1 d .
F5 F 0.62539(16) 0.25456(8) 0.00884(13) 0.0392(5) Uani 1 1 d .
F6 F 0.38297(17) 0.25379(10) -0.13188(16) 0.0553(6) Uani 1 1 d .
C50 C 0.6397(3) 0.34991(16) 0.1952(3) 0.0487(9) Uani 1 1 d .
H50A H 0.7121 0.3396 0.2364 0.058 Uiso 1 1 calc R
H50B H 0.6281 0.3202 0.1442 0.058 Uiso 1 1 calc R
Cl1 Cl 0.64995(8) 0.42528(4) 0.15012(7) 0.0478(2) Uani 1 1 d .
Cl2 Cl 0.52335(9) 0.34401(4) 0.25768(6) 0.0470(2) Uani 1 1 d .
Fe1 Fe 0.5000 0.5000 -0.5000 0.01653(14) Uani 1 2 d S
Fe2 Fe 0.0000 0.5000 0.0000 0.01620(14) Uani 1 2 d S
N1 N 0.52537(18) 0.39886(9) -0.36490(16) 0.0194(5) Uani 1 1 d .
N2 N 0.51254(18) 0.46180(9) -0.37797(15) 0.0196(5) Uani 1 1 d .
N3 N 0.41870(19) 0.37235(10) -0.52376(16) 0.0219(5) Uani 1 1 d .
N4 N 0.39623(18) 0.43307(9) -0.55050(16) 0.0204(5) Uani 1 1 d .
N5 N 0.63446(19) 0.38597(10) -0.49706(15) 0.0208(5) Uani 1 1 d .
N6 N 0.62834(19) 0.44772(10) -0.51951(16) 0.0210(5) Uani 1 1 d .
N21 N 0.15930(19) 0.42161(10) -0.08005(16) 0.0200(5) Uani 1 1 d .
N22 N 0.14107(18) 0.45303(10) -0.00182(15) 0.0202(5) Uani 1 1 d .
N23 N 0.08567(19) 0.56873(10) 0.06513(16) 0.0200(5) Uani 1 1 d .
N24 N 0.05142(19) 0.59655(10) 0.14094(15) 0.0198(5) Uani 1 1 d .
N25 N 0.04652(19) 0.49763(9) -0.18976(15) 0.0197(5) Uani 1 1 d .
N26 N 0.01541(18) 0.53368(10) -0.12085(15) 0.0203(5) Uani 1 1 d .
C1 C 0.5298(2) 0.38640(13) -0.27357(19) 0.0233(6) Uani 1 1 d .
H1 H 0.5371 0.3470 -0.2468 0.028 Uiso 1 1 calc R
C2 C 0.5218(2) 0.44098(13) -0.2262(2) 0.0261(6) Uani 1 1 d .
H2 H 0.5235 0.4460 -0.1624 0.031 Uiso 1 1 calc R
C3 C 0.5107(2) 0.48725(13) -0.2942(2) 0.0244(6) Uani 1 1 d .
H3 H 0.5031 0.5295 -0.2831 0.029 Uiso 1 1 calc R
C4 C 0.3297(3) 0.33730(13) -0.5685(2) 0.0293(7) Uani 1 1 d .
H4 H 0.3232 0.2945 -0.5625 0.035 Uiso 1 1 calc R
C5 C 0.2508(3) 0.37455(14) -0.6240(2) 0.0354(7) Uani 1 1 d .
H5 H 0.1818 0.3624 -0.6623 0.042 Uiso 1 1 calc R
C6 C 0.2958(2) 0.43428(13) -0.6108(2) 0.0283(6) Uani 1 1 d .
H6 H 0.2610 0.4698 -0.6397 0.034 Uiso 1 1 calc R
C7 C 0.7335(2) 0.36289(13) -0.5185(2) 0.0247(6) Uani 1 1 d .
H7 H 0.7586 0.3219 -0.5097 0.030 Uiso 1 1 calc R
C8 C 0.7917(3) 0.40940(14) -0.5553(2) 0.0298(7) Uani 1 1 d .
H8 H 0.8624 0.4064 -0.5760 0.036 Uiso 1 1 calc R
C9 C 0.7228(2) 0.46184(13) -0.5552(2) 0.0263(6) Uani 1 1 d .
H9 H 0.7398 0.5009 -0.5767 0.032 Uiso 1 1 calc R
C10 C 0.5478(2) 0.28299(12) -0.4279(2) 0.0243(6) Uani 1 1 d .
C11 C 0.4416(3) 0.25937(12) -0.3855(2) 0.0268(6) Uani 1 1 d .
H11A H 0.3707 0.2681 -0.4282 0.032 Uiso 1 1 calc R
H11B H 0.4405 0.2801 -0.3272 0.032 Uiso 1 1 calc R
H11C H 0.4484 0.2154 -0.3751 0.032 Uiso 1 1 calc R
C12 C 0.6604(3) 0.26861(13) -0.3568(2) 0.0267(6) Uani 1 1 d .
H12A H 0.6605 0.2921 -0.3007 0.032 Uiso 1 1 calc R
H12B H 0.7271 0.2798 -0.3835 0.032 Uiso 1 1 calc R
H12C H 0.6633 0.2251 -0.3423 0.032 Uiso 1 1 calc R
C13 C 0.5557(3) 0.24337(12) -0.5155(2) 0.0293(7) Uani 1 1 d .
H13A H 0.4876 0.2503 -0.5623 0.035 Uiso 1 1 calc R
H13B H 0.5606 0.2002 -0.4987 0.035 Uiso 1 1 calc R
H13C H 0.6238 0.2551 -0.5399 0.035 Uiso 1 1 calc R
B14 B 0.5330(3) 0.35664(13) -0.4523(2) 0.0210(6) Uani 1 1 d .
C21 C 0.2622(2) 0.39188(13) -0.0589(2) 0.0283(7) Uani 1 1 d .
H21 H 0.2947 0.3668 -0.0996 0.034 Uiso 1 1 calc R
C22 C 0.3116(3) 0.40459(14) 0.0328(2) 0.0334(7) Uani 1 1 d .
H22 H 0.3826 0.3904 0.0654 0.040 Uiso 1 1 calc R
C23 C 0.2329(2) 0.44301(13) 0.0660(2) 0.0278(6) Uani 1 1 d .
H23 H 0.2425 0.4593 0.1261 0.033 Uiso 1 1 calc R
C24 C 0.1823(2) 0.59728(13) 0.0506(2) 0.0231(6) Uani 1 1 d .
H24 H 0.2231 0.5874 0.0032 0.028 Uiso 1 1 calc R
C25 C 0.2133(2) 0.64383(13) 0.1164(2) 0.0266(6) Uani 1 1 d .
H25 H 0.2768 0.6705 0.1218 0.032 Uiso 1 1 calc R
C26 C 0.1295(2) 0.64177(12) 0.1717(2) 0.0247(6) Uani 1 1 d .
H26 H 0.1268 0.6676 0.2226 0.030 Uiso 1 1 calc R
C27 C 0.0566(2) 0.53497(13) -0.2625(2) 0.0250(6) Uani 1 1 d .
H27 H 0.0771 0.5219 -0.3184 0.030 Uiso 1 1 calc R
C28 C 0.0320(2) 0.59548(13) -0.2413(2) 0.0252(6) Uani 1 1 d .
H28 H 0.0323 0.6305 -0.2788 0.030 Uiso 1 1 calc R
C29 C 0.0067(2) 0.59241(12) -0.1513(2) 0.0241(6) Uani 1 1 d .
H29 H -0.0132 0.6262 -0.1174 0.029 Uiso 1 1 calc R
C30 C 0.0971(2) 0.38789(12) -0.2610(2) 0.0238(6) Uani 1 1 d .
C31 C 0.0006(3) 0.39672(14) -0.3491(2) 0.0323(7) Uani 1 1 d .
H31A H -0.0728 0.3829 -0.3354 0.039 Uiso 1 1 calc R
H31B H 0.0198 0.3728 -0.4000 0.039 Uiso 1 1 calc R
H31C H -0.0048 0.4399 -0.3660 0.039 Uiso 1 1 calc R
C32 C 0.2138(3) 0.41031(13) -0.2863(2) 0.0303(7) Uani 1 1 d .
H32A H 0.2100 0.4542 -0.2980 0.036 Uiso 1 1 calc R
H32B H 0.2276 0.3889 -0.3413 0.036 Uiso 1 1 calc R
H32C H 0.2762 0.4016 -0.2352 0.036 Uiso 1 1 calc R
C33 C 0.1105(3) 0.31704(12) -0.2448(2) 0.0290(6) Uani 1 1 d .
H33A H 0.0404 0.3006 -0.2286 0.035 Uiso 1 1 calc R
H33B H 0.1747 0.3092 -0.1949 0.035 Uiso 1 1 calc R
H33C H 0.1249 0.2974 -0.3010 0.035 Uiso 1 1 calc R
B34 B 0.0646(3) 0.42566(14) -0.1718(2) 0.0207(6) Uani 1 1 d .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 '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'
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
F6 P1 F5 179.37(13) . .
F6 P1 F2 90.19(11) . .
F5 P1 F2 90.12(10) . .
F6 P1 F4 89.95(12) . .
F5 P1 F4 90.60(11) . .
F2 P1 F4 90.61(10) . .
F6 P1 F1 90.03(12) . .
F5 P1 F1 89.65(11) . .
F2 P1 F1 179.10(11) . .
F4 P1 F1 90.27(10) . .
F6 P1 F3 89.98(11) . .
F5 P1 F3 89.47(10) . .
F2 P1 F3 89.27(9) . .
F4 P1 F3 179.86(12) . .
F1 P1 F3 89.85(9) . .
Cl1 C50 Cl2 111.53(18) . .
Cl1 C50 H50A 109.3 . .
Cl2 C50 H50A 109.3 . .
Cl1 C50 H50B 109.3 . .
Cl2 C50 H50B 109.3 . .
H50A C50 H50B 108.0 . .
N6 Fe1 N6 180.00(10) . 3_664
N6 Fe1 N2 92.66(9) . 3_664
N6 Fe1 N2 87.34(9) 3_664 3_664
N6 Fe1 N2 87.34(9) . .
N6 Fe1 N2 92.66(9) 3_664 .
N2 Fe1 N2 180.0 3_664 .
N6 Fe1 N4 87.71(9) . .
N6 Fe1 N4 92.29(9) 3_664 .
N2 Fe1 N4 91.66(9) 3_664 .
N2 Fe1 N4 88.34(9) . .
N6 Fe1 N4 92.29(9) . 3_664
N6 Fe1 N4 87.71(9) 3_664 3_664
N2 Fe1 N4 88.34(9) 3_664 3_664
N2 Fe1 N4 91.66(9) . 3_664
N4 Fe1 N4 180.00(8) . 3_664
N23 Fe2 N23 180.00(15) 3_565 .
N23 Fe2 N22 87.74(9) 3_565 .
N23 Fe2 N22 92.26(9) . .
N23 Fe2 N22 92.26(9) 3_565 3_565
N23 Fe2 N22 87.74(9) . 3_565
N22 Fe2 N22 180.00(13) . 3_565
N23 Fe2 N26 91.94(9) 3_565 3_565
N23 Fe2 N26 88.06(9) . 3_565
N22 Fe2 N26 91.96(9) . 3_565
N22 Fe2 N26 88.04(9) 3_565 3_565
N23 Fe2 N26 88.06(9) 3_565 .
N23 Fe2 N26 91.94(9) . .
N22 Fe2 N26 88.04(9) . .
N22 Fe2 N26 91.96(9) 3_565 .
N26 Fe2 N26 180.00(12) 3_565 .
C1 N1 N2 108.5(2) . .
C1 N1 B14 133.0(2) . .
N2 N1 B14 118.5(2) . .
C3 N2 N1 107.3(2) . .
C3 N2 Fe1 130.40(18) . .
N1 N2 Fe1 122.31(17) . .
C4 N3 N4 107.6(2) . .
C4 N3 B14 133.2(2) . .
N4 N3 B14 119.1(2) . .
C6 N4 N3 107.8(2) . .
C6 N4 Fe1 130.60(18) . .
N3 N4 Fe1 121.62(16) . .
C7 N5 N6 108.3(2) . .
C7 N5 B14 133.3(2) . .
N6 N5 B14 118.4(2) . .
C9 N6 N5 107.6(2) . .
C9 N6 Fe1 129.77(18) . .
N5 N6 Fe1 122.62(16) . .
C21 N21 N22 108.0(2) . .
C21 N21 B34 132.9(2) . .
N22 N21 B34 119.0(2) . .
C23 N22 N21 108.0(2) . .
C23 N22 Fe2 130.21(19) . .
N21 N22 Fe2 121.81(16) . .
C24 N23 N24 107.5(2) . .
C24 N23 Fe2 130.72(19) . .
N24 N23 Fe2 121.73(16) . .
C26 N24 N23 107.6(2) . .
C26 N24 B34 133.3(2) . 3_565
N23 N24 B34 119.0(2) . 3_565
C27 N25 N26 107.9(2) . .
C27 N25 B34 133.3(2) . .
N26 N25 B34 118.8(2) . .
C29 N26 N25 108.0(2) . .
C29 N26 Fe2 129.76(19) . .
N25 N26 Fe2 122.13(16) . .
N1 C1 C2 109.3(2) . .
N1 C1 H1 125.4 . .
C2 C1 H1 125.4 . .
C1 C2 C3 105.2(3) . .
C1 C2 H2 127.4 . .
C3 C2 H2 127.4 . .
N2 C3 C2 109.8(2) . .
N2 C3 H3 125.1 . .
C2 C3 H3 125.1 . .
N3 C4 C5 109.5(3) . .
N3 C4 H4 125.2 . .
C5 C4 H4 125.2 . .
C4 C5 C6 105.2(3) . .
C4 C5 H5 127.4 . .
C6 C5 H5 127.4 . .
N4 C6 C5 109.8(2) . .
N4 C6 H6 125.1 . .
C5 C6 H6 125.1 . .
N5 C7 C8 109.1(2) . .
N5 C7 H7 125.5 . .
C8 C7 H7 125.5 . .
C7 C8 C9 105.5(2) . .
C7 C8 H8 127.3 . .
C9 C8 H8 127.3 . .
N6 C9 C8 109.6(2) . .
N6 C9 H9 125.2 . .
C8 C9 H9 125.2 . .
C13 C10 C12 105.7(2) . .
C13 C10 C11 108.2(2) . .
C12 C10 C11 108.0(2) . .
C13 C10 B14 112.1(2) . .
C12 C10 B14 112.6(2) . .
C11 C10 B14 110.0(2) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 B14 N1 104.1(2) . .
N3 B14 N5 104.6(2) . .
N1 B14 N5 104.8(2) . .
N3 B14 C10 113.4(2) . .
N1 B14 C10 113.9(2) . .
N5 B14 C10 114.9(2) . .
N21 C21 C22 109.1(3) . .
N21 C21 H21 125.5 . .
C22 C21 H21 125.5 . .
C21 C22 C23 105.4(3) . .
C21 C22 H22 127.3 . .
C23 C22 H22 127.3 . .
N22 C23 C22 109.5(3) . .
N22 C23 H23 125.3 . .
C22 C23 H23 125.3 . .
N23 C24 C25 110.3(2) . .
N23 C24 H24 124.8 . .
C25 C24 H24 124.8 . .
C26 C25 C24 104.8(2) . .
C26 C25 H25 127.6 . .
C24 C25 H25 127.6 . .
N24 C26 C25 109.7(2) . .
N24 C26 H26 125.1 . .
C25 C26 H26 125.1 . .
N25 C27 C28 109.6(2) . .
N25 C27 H27 125.2 . .
C28 C27 H27 125.2 . .
C27 C28 C29 104.6(2) . .
C27 C28 H28 127.7 . .
C29 C28 H28 127.7 . .
N26 C29 C28 109.8(2) . .
N26 C29 H29 125.1 . .
C28 C29 H29 125.1 . .
C33 C30 C32 105.8(2) . .
C33 C30 C31 106.5(2) . .
C32 C30 C31 107.7(2) . .
C33 C30 B34 113.7(2) . .
C32 C30 B34 111.8(2) . .
C31 C30 B34 110.8(2) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N24 B34 N21 104.5(2) 3_565 .
N24 B34 N25 104.4(2) 3_565 .
N21 B34 N25 104.3(2) . .
N24 B34 C30 114.1(2) 3_565 .
N21 B34 C30 114.7(2) . .
N25 B34 C30 113.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F6 1.590(2) .
P1 F5 1.5905(19) .
P1 F2 1.5925(17) .
P1 F4 1.5954(19) .
P1 F1 1.6003(18) .
P1 F3 1.6101(18) .
C50 Cl1 1.761(4) .
C50 Cl2 1.768(4) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
Fe1 N6 1.934(2) .
Fe1 N6 1.934(2) 3_664
Fe1 N2 1.936(2) 3_664
Fe1 N2 1.936(2) .
Fe1 N4 1.940(2) .
Fe1 N4 1.940(2) 3_664
Fe2 N23 1.935(2) 3_565
Fe2 N23 1.935(2) .
Fe2 N22 1.936(2) .
Fe2 N22 1.936(2) 3_565
Fe2 N26 1.938(2) 3_565
Fe2 N26 1.938(2) .
N1 C1 1.346(4) .
N1 N2 1.372(3) .
N1 B14 1.577(4) .
N2 C3 1.338(4) .
N3 C4 1.352(4) .
N3 N4 1.375(3) .
N3 B14 1.574(4) .
N4 C6 1.332(4) .
N5 C7 1.345(3) .
N5 N6 1.367(3) .
N5 B14 1.581(4) .
N6 C9 1.335(3) .
N21 C21 1.346(3) .
N21 N22 1.372(3) .
N21 B34 1.575(4) .
N22 C23 1.337(4) .
N23 C24 1.334(3) .
N23 N24 1.375(3) .
N24 C26 1.353(3) .
N24 B34 1.576(4) 3_565
N25 C27 1.350(3) .
N25 N26 1.366(3) .
N25 B34 1.579(4) .
N26 C29 1.337(3) .
C1 C2 1.373(4) .
C1 H1 0.9300 .
C2 C3 1.393(4) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.370(4) .
C4 H4 0.9300 .
C5 C6 1.389(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.371(4) .
C7 H7 0.9300 .
C8 C9 1.386(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C13 1.549(4) .
C10 C12 1.551(4) .
C10 C11 1.565(4) .
C10 B14 1.627(4) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C21 C22 1.382(4) .
C21 H21 0.9300 .
C22 C23 1.385(4) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.387(4) .
C24 H24 0.9300 .
C25 C26 1.373(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.380(4) .
C27 H27 0.9300 .
C28 C29 1.393(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C33 1.547(4) .
C30 C32 1.551(4) .
C30 C31 1.557(4) .
C30 B34 1.631(4) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
B34 N24 1.576(4) 3_565
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_4
C1 N1 N2 C3 0.7(3) . .
B14 N1 N2 C3 -178.7(2) . .
C1 N1 N2 Fe1 -179.06(17) . .
B14 N1 N2 Fe1 1.5(3) . .
N6 Fe1 N2 C3 135.3(2) . .
N6 Fe1 N2 C3 -44.7(2) 3_664 .
N2 Fe1 N2 C3 20(100) 3_664 .
N4 Fe1 N2 C3 -136.9(2) . .
N4 Fe1 N2 C3 43.1(2) 3_664 .
N6 Fe1 N2 N1 -44.98(19) . .
N6 Fe1 N2 N1 135.02(19) 3_664 .
N2 Fe1 N2 N1 -160(100) 3_664 .
N4 Fe1 N2 N1 42.80(18) . .
N4 Fe1 N2 N1 -137.20(18) 3_664 .
C4 N3 N4 C6 -0.4(3) . .
B14 N3 N4 C6 179.8(2) . .
C4 N3 N4 Fe1 178.22(19) . .
B14 N3 N4 Fe1 -1.5(3) . .
N6 Fe1 N4 C6 -136.9(3) . .
N6 Fe1 N4 C6 43.1(3) 3_664 .
N2 Fe1 N4 C6 -44.3(3) 3_664 .
N2 Fe1 N4 C6 135.7(3) . .
N4 Fe1 N4 C6 104(100) 3_664 .
N6 Fe1 N4 N3 44.8(2) . .
N6 Fe1 N4 N3 -135.2(2) 3_664 .
N2 Fe1 N4 N3 137.4(2) 3_664 .
N2 Fe1 N4 N3 -42.6(2) . .
N4 Fe1 N4 N3 -74(100) 3_664 .
C7 N5 N6 C9 0.6(3) . .
B14 N5 N6 C9 179.6(2) . .
C7 N5 N6 Fe1 -179.74(18) . .
B14 N5 N6 Fe1 -0.7(3) . .
N6 Fe1 N6 C9 -68(100) 3_664 .
N2 Fe1 N6 C9 44.3(3) 3_664 .
N2 Fe1 N6 C9 -135.7(3) . .
N4 Fe1 N6 C9 135.8(3) . .
N4 Fe1 N6 C9 -44.2(3) 3_664 .
N6 Fe1 N6 N5 113(100) 3_664 .
N2 Fe1 N6 N5 -135.3(2) 3_664 .
N2 Fe1 N6 N5 44.7(2) . .
N4 Fe1 N6 N5 -43.8(2) . .
N4 Fe1 N6 N5 136.2(2) 3_664 .
C21 N21 N22 C23 0.7(3) . .
B34 N21 N22 C23 -179.5(2) . .
C21 N21 N22 Fe2 -177.83(18) . .
B34 N21 N22 Fe2 2.0(3) . .
N23 Fe2 N22 C23 -134.9(2) 3_565 .
N23 Fe2 N22 C23 45.1(2) . .
N22 Fe2 N22 C23 32(30) 3_565 .
N26 Fe2 N22 C23 -43.0(2) 3_565 .
N26 Fe2 N22 C23 137.0(2) . .
N23 Fe2 N22 N21 43.29(19) 3_565 .
N23 Fe2 N22 N21 -136.71(19) . .
N22 Fe2 N22 N21 -150(30) 3_565 .
N26 Fe2 N22 N21 135.15(19) 3_565 .
N26 Fe2 N22 N21 -44.85(19) . .
N23 Fe2 N23 C24 131(62) 3_565 .
N22 Fe2 N23 C24 45.3(2) . .
N22 Fe2 N23 C24 -134.7(2) 3_565 .
N26 Fe2 N23 C24 137.2(2) 3_565 .
N26 Fe2 N23 C24 -42.8(2) . .
N23 Fe2 N23 N24 -48(62) 3_565 .
N22 Fe2 N23 N24 -133.73(19) . .
N22 Fe2 N23 N24 46.27(19) 3_565 .
N26 Fe2 N23 N24 -41.85(19) 3_565 .
N26 Fe2 N23 N24 138.15(19) . .
C24 N23 N24 C26 -0.4(3) . .
Fe2 N23 N24 C26 178.84(17) . .
C24 N23 N24 B34 177.2(2) . 3_565
Fe2 N23 N24 B34 -3.6(3) . 3_565
C27 N25 N26 C29 0.0(3) . .
B34 N25 N26 C29 179.2(2) . .
C27 N25 N26 Fe2 -176.30(18) . .
B34 N25 N26 Fe2 2.9(3) . .
N23 Fe2 N26 C29 139.1(2) 3_565 .
N23 Fe2 N26 C29 -40.9(2) . .
N22 Fe2 N26 C29 -133.1(2) . .
N22 Fe2 N26 C29 46.9(2) 3_565 .
N26 Fe2 N26 C29 -119(78) 3_565 .
N23 Fe2 N26 N25 -45.55(19) 3_565 .
N23 Fe2 N26 N25 134.45(19) . .
N22 Fe2 N26 N25 42.25(19) . .
N22 Fe2 N26 N25 -137.75(19) 3_565 .
N26 Fe2 N26 N25 57(78) 3_565 .
N2 N1 C1 C2 -1.0(3) . .
B14 N1 C1 C2 178.4(3) . .
N1 C1 C2 C3 0.8(3) . .
N1 N2 C3 C2 -0.2(3) . .
Fe1 N2 C3 C2 179.54(19) . .
C1 C2 C3 N2 -0.3(3) . .
N4 N3 C4 C5 0.3(3) . .
B14 N3 C4 C5 -180.0(3) . .
N3 C4 C5 C6 -0.1(4) . .
N3 N4 C6 C5 0.3(3) . .
Fe1 N4 C6 C5 -178.1(2) . .
C4 C5 C6 N4 -0.1(4) . .
N6 N5 C7 C8 -0.4(3) . .
B14 N5 C7 C8 -179.1(3) . .
N5 C7 C8 C9 0.0(3) . .
N5 N6 C9 C8 -0.6(3) . .
Fe1 N6 C9 C8 179.8(2) . .
C7 C8 C9 N6 0.4(3) . .
C4 N3 B14 N1 -123.7(3) . .
N4 N3 B14 N1 56.0(3) . .
C4 N3 B14 N5 126.5(3) . .
N4 N3 B14 N5 -53.8(3) . .
C4 N3 B14 C10 0.6(4) . .
N4 N3 B14 C10 -179.7(2) . .
C1 N1 B14 N3 124.8(3) . .
N2 N1 B14 N3 -55.8(3) . .
C1 N1 B14 N5 -125.6(3) . .
N2 N1 B14 N5 53.8(3) . .
C1 N1 B14 C10 0.8(4) . .
N2 N1 B14 C10 -179.9(2) . .
C7 N5 B14 N3 -126.3(3) . .
N6 N5 B14 N3 55.0(3) . .
C7 N5 B14 N1 124.5(3) . .
N6 N5 B14 N1 -54.2(3) . .
C7 N5 B14 C10 -1.3(4) . .
N6 N5 B14 C10 -180.0(2) . .
C13 C10 B14 N3 61.5(3) . .
C12 C10 B14 N3 -179.5(2) . .
C11 C10 B14 N3 -59.0(3) . .
C13 C10 B14 N1 -179.6(2) . .
C12 C10 B14 N1 -60.7(3) . .
C11 C10 B14 N1 59.9(3) . .
C13 C10 B14 N5 -58.7(3) . .
C12 C10 B14 N5 60.3(3) . .
C11 C10 B14 N5 -179.2(2) . .
N22 N21 C21 C22 -0.7(3) . .
B34 N21 C21 C22 179.5(3) . .
N21 C21 C22 C23 0.5(3) . .
N21 N22 C23 C22 -0.4(3) . .
Fe2 N22 C23 C22 177.9(2) . .
C21 C22 C23 N22 0.0(4) . .
N24 N23 C24 C25 0.3(3) . .
Fe2 N23 C24 C25 -178.90(19) . .
N23 C24 C25 C26 0.0(3) . .
N23 N24 C26 C25 0.4(3) . .
B34 N24 C26 C25 -176.7(3) 3_565 .
C24 C25 C26 N24 -0.2(3) . .
N26 N25 C27 C28 -0.1(3) . .
B34 N25 C27 C28 -179.2(3) . .
N25 C27 C28 C29 0.1(3) . .
N25 N26 C29 C28 0.1(3) . .
Fe2 N26 C29 C28 176.02(19) . .
C27 C28 C29 N26 -0.2(3) . .
C21 N21 B34 N24 124.1(3) . 3_565
N22 N21 B34 N24 -55.7(3) . 3_565
C21 N21 B34 N25 -126.6(3) . .
N22 N21 B34 N25 53.6(3) . .
C21 N21 B34 C30 -1.6(4) . .
N22 N21 B34 C30 178.6(2) . .
C27 N25 B34 N24 -128.0(3) . 3_565
N26 N25 B34 N24 53.0(3) . 3_565
C27 N25 B34 N21 122.6(3) . .
N26 N25 B34 N21 -56.4(3) . .
C27 N25 B34 C30 -3.0(4) . .
N26 N25 B34 C30 178.0(2) . .
C33 C30 B34 N24 -58.4(3) . 3_565
C32 C30 B34 N24 -178.2(2) . 3_565
C31 C30 B34 N24 61.5(3) . 3_565
C33 C30 B34 N21 62.1(3) . .
C32 C30 B34 N21 -57.7(3) . .
C31 C30 B34 N21 -177.9(2) . .
C33 C30 B34 N25 -177.9(2) . .
C32 C30 B34 N25 62.2(3) . .
C31 C30 B34 N25 -58.0(3) . .
