#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050055
loop_
_publ_author_name
'Daniel L. Reger'
'James R. Gardinier'
'Selma Bakbak'
'Radu F. Semeniuc'
'Uwe H. F. Bunz'
'Mark D. Smith'
_publ_section_title
;
 Multitopic third generation tris(pyrazolyl)methane ligands built on
 alkyne structural scaffolding: first preparation of mixed
 tris(pyrazolyl)methane/tris(pyrazolyl)borate ligands
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1035
_journal_paper_doi               10.1039/b414770g
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C58 H52 B2 Fe N24 O2, 4 C H2 CL2'
_chemical_formula_sum            'C62 H60 B2 Cl8 Fe N24 O2'
_chemical_formula_weight         1534.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.9530(10)
_cell_angle_beta                 98.3300(10)
_cell_angle_gamma                106.9990(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5941(4)
_cell_length_b                   13.4373(7)
_cell_length_c                   16.3188(8)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.380
_cell_measurement_theta_min      2.413
_cell_volume                     1701.27(15)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16083
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.882
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1557P)²+0.3511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2232
_reflns_number_gt                4840
_reflns_number_total             5990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414770g.txt
_cod_data_source_block           sqz
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1701.26(15)
_cod_database_code               7050055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.0000 0.0000 0.0226(2) Uani 1 2 d S . .
B1 B 0.3046(5) 0.1252(3) 0.1592(2) 0.0271(8) Uani 1 1 d . . .
C11 C 0.0906(5) 0.1143(3) 0.2629(2) 0.0327(8) Uani 1 1 d . . .
H11 H 0.1635 0.1601 0.3170 0.039 Uiso 1 1 calc R . .
C12 C -0.0782(5) 0.0615(3) 0.2497(2) 0.0344(8) Uani 1 1 d . . .
H12 H -0.1446 0.0617 0.2915 0.041 Uiso 1 1 calc R . .
C13 C -0.1296(4) 0.0076(3) 0.1611(2) 0.0293(8) Uani 1 1 d . . .
H13 H -0.2412 -0.0371 0.1317 0.035 Uiso 1 1 calc R . .
C21 C 0.3582(4) 0.3033(3) 0.1063(2) 0.0320(8) Uani 1 1 d . . .
H21 H 0.4505 0.3538 0.1511 0.038 Uiso 1 1 calc R . .
C22 C 0.2792(5) 0.3247(3) 0.0365(3) 0.0371(9) Uani 1 1 d . . .
H22 H 0.3059 0.3920 0.0234 0.044 Uiso 1 1 calc R . .
C23 C 0.1534(4) 0.2285(3) -0.0104(2) 0.0303(8) Uani 1 1 d . . .
H23 H 0.0776 0.2188 -0.0626 0.036 Uiso 1 1 calc R . .
C31 C 0.4387(4) -0.0251(3) 0.1055(2) 0.0266(7) Uani 1 1 d . . .
H31 H 0.5370 0.0025 0.1509 0.032 Uiso 1 1 calc R . .
C32 C 0.3968(4) -0.1174(3) 0.0360(2) 0.0303(8) Uani 1 1 d . . .
H32 H 0.4575 -0.1658 0.0238 0.036 Uiso 1 1 calc R . .
C33 C 0.2438(4) -0.1233(3) -0.0126(2) 0.0268(7) Uani 1 1 d . . .
H33 H 0.1826 -0.1783 -0.0655 0.032 Uiso 1 1 calc R . .
C41 C 1.2959(5) 0.2584(3) 0.7940(3) 0.0404(9) Uani 1 1 d . . .
H41 H 1.2024 0.1943 0.7838 0.049 Uiso 1 1 calc R . .
C42 C 1.4605(6) 0.2700(4) 0.8194(3) 0.0524(11) Uani 1 1 d . . .
H42 H 1.5051 0.2164 0.8306 0.063 Uiso 1 1 calc R . .
C43 C 1.5466(6) 0.3750(4) 0.8251(3) 0.0601(13) Uani 1 1 d . . .
H43 H 1.6650 0.4067 0.8428 0.072 Uiso 1 1 calc R . .
C51 C 1.2188(7) 0.5159(4) 0.9073(3) 0.0597(13) Uani 1 1 d . . .
H51 H 1.3104 0.5005 0.9350 0.072 Uiso 1 1 calc R . .
C52 C 1.1497(8) 0.5864(4) 0.9443(3) 0.0666(15) Uani 1 1 d . . .
H52 H 1.1793 0.6296 1.0033 0.080 Uiso 1 1 calc R . .
C53 C 1.0236(6) 0.5834(4) 0.8775(3) 0.0562(13) Uani 1 1 d . . .
H53 H 0.9539 0.6268 0.8846 0.067 Uiso 1 1 calc R . .
C61 C 0.9098(5) 0.2204(3) 0.6536(3) 0.0409(9) Uani 1 1 d . . .
H61 H 0.9270 0.2269 0.5987 0.049 Uiso 1 1 calc R . .
C62 C 0.7902(6) 0.1398(4) 0.6694(3) 0.0522(11) Uani 1 1 d . . .
H62 H 0.7066 0.0788 0.6272 0.063 Uiso 1 1 calc R . .
C63 C 0.8143(5) 0.1643(3) 0.7608(3) 0.0433(10) Uani 1 1 d . . .
H63 H 0.7488 0.1214 0.7903 0.052 Uiso 1 1 calc R . .
C71 C 0.4697(4) 0.1803(3) 0.2354(2) 0.0284(7) Uani 1 1 d . . .
C72 C 0.4810(5) 0.1580(3) 0.3145(2) 0.0375(9) Uani 1 1 d . . .
H72 H 0.3842 0.1114 0.3251 0.045 Uiso 1 1 calc R . .
C73 C 0.6293(5) 0.2014(3) 0.3790(2) 0.0382(9) Uani 1 1 d . . .
H73 H 0.6304 0.1867 0.4331 0.046 Uiso 1 1 calc R . .
C74 C 0.7753(5) 0.2659(3) 0.3642(2) 0.0342(8) Uani 1 1 d . . .
C75 C 0.7693(4) 0.2850(3) 0.2837(2) 0.0320(8) Uani 1 1 d . . .
H75 H 0.8681 0.3272 0.2716 0.038 Uiso 1 1 calc R . .
C76 C 0.6210(4) 0.2431(3) 0.2217(2) 0.0305(8) Uani 1 1 d . . .
H76 H 0.6207 0.2572 0.1673 0.037 Uiso 1 1 calc R . .
C77 C 0.9344 0.3095 0.4281 0.044 Uani 1 1 d . . .
C78 C 1.0614 0.3416 0.4770 0.045 Uani 1 1 d . . .
C79 C 1.2284(5) 0.3809(4) 0.5375(3) 0.0456(10) Uani 1 1 d . . .
H79A H 1.3033 0.3487 0.5083 0.055 Uiso 1 1 calc R . .
H79B H 1.2768 0.4611 0.5511 0.055 Uiso 1 1 calc R . .
C80 C 1.1743(5) 0.4266(3) 0.6766(2) 0.0366(9) Uani 1 1 d . . .
H80A H 1.0693 0.4334 0.6487 0.044 Uiso 1 1 calc R . .
H80B H 1.2623 0.4996 0.6962 0.044 Uiso 1 1 calc R . .
C81 C 1.1488(5) 0.3839(3) 0.7541(2) 0.0346(8) Uani 1 1 d . . .
N11 N -0.0031(3) 0.0266(2) 0.12325(18) 0.0253(6) Uani 1 1 d . . .
N12 N 0.1359(3) 0.0910(2) 0.18738(18) 0.0269(6) Uani 1 1 d . . .
N21 N 0.1525(3) 0.1511(2) 0.02721(17) 0.0249(6) Uani 1 1 d . . .
N22 N 0.2806(3) 0.1971(2) 0.09949(18) 0.0256(6) Uani 1 1 d . . .
N31 N 0.1967(3) -0.0421(2) 0.02518(18) 0.0250(6) Uani 1 1 d . . .
N32 N 0.3175(3) 0.0197(2) 0.09883(17) 0.0242(6) Uani 1 1 d . . .
N41 N 1.4478(5) 0.4281(3) 0.8033(3) 0.0626(12) Uani 1 1 d . . .
N42 N 1.2913(4) 0.3548(3) 0.7861(2) 0.0404(8) Uani 1 1 d . . .
N51 N 1.0144(5) 0.5131(3) 0.8040(3) 0.0496(9) Uani 1 1 d . . .
N52 N 1.1344(4) 0.4698(3) 0.8226(2) 0.0406(8) Uani 1 1 d . . .
N61 N 0.9425(4) 0.2564(3) 0.7988(2) 0.0442(8) Uani 1 1 d . . .
N62 N 0.9992(4) 0.2894(3) 0.7332(2) 0.0367(7) Uani 1 1 d . . .
O1 O 1.2219(3) 0.3534(2) 0.61705(17) 0.0392(6) Uani 1 1 d . . .
C91 C 0.6755(10) 0.4858(9) 0.6624(4) 0.123(4) Uani 1 1 d . . .
H91A H 0.7874 0.5136 0.7023 0.148 Uiso 1 1 calc R . .
H91B H 0.5958 0.4431 0.6898 0.148 Uiso 1 1 calc R . .
Cl1 Cl 0.6822(2) 0.39930(12) 0.56756(11) 0.0797(5) Uani 1 1 d . . .
Cl2 Cl 0.61836(18) 0.59589(12) 0.65265(10) 0.0775(5) 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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N31 Fe1 N31 180.0 . 2 ?
N31 Fe1 N11 87.82(11) . . ?
N31 Fe1 N11 92.18(11) 2 . ?
N31 Fe1 N11 92.18(11) . 2 ?
N31 Fe1 N11 87.82(11) 2 2 ?
N11 Fe1 N11 180.0 . 2 ?
N31 Fe1 N21 87.99(11) . . ?
N31 Fe1 N21 92.01(11) 2 . ?
N11 Fe1 N21 89.13(11) . . ?
N11 Fe1 N21 90.87(11) 2 . ?
N31 Fe1 N21 92.01(11) . 2 ?
N31 Fe1 N21 87.99(11) 2 2 ?
N11 Fe1 N21 90.87(11) . 2 ?
N11 Fe1 N21 89.13(11) 2 2 ?
N21 Fe1 N21 180.0 . 2 ?
N12 B1 N22 104.7(3) . . ?
N12 B1 N32 107.1(3) . . ?
N22 B1 N32 105.9(3) . . ?
N12 B1 C71 116.2(3) . . ?
N22 B1 C71 114.3(3) . . ?
N32 B1 C71 108.0(3) . . ?
N12 C11 C12 109.1(3) . . ?
N12 C11 H11 125.4 . . ?
C12 C11 H11 125.4 . . ?
C11 C12 C13 104.1(3) . . ?
C11 C12 H12 128.0 . . ?
C13 C12 H12 128.0 . . ?
N11 C13 C12 111.1(3) . . ?
N11 C13 H13 124.4 . . ?
C12 C13 H13 124.4 . . ?
N22 C21 C22 107.6(3) . . ?
N22 C21 H21 126.2 . . ?
C22 C21 H21 126.2 . . ?
C21 C22 C23 105.8(3) . . ?
C21 C22 H22 127.1 . . ?
C23 C22 H22 127.1 . . ?
N21 C23 C22 110.7(3) . . ?
N21 C23 H23 124.7 . . ?
C22 C23 H23 124.7 . . ?
N32 C31 C32 109.0(3) . . ?
N32 C31 H31 125.5 . . ?
C32 C31 H31 125.5 . . ?
C31 C32 C33 104.1(3) . . ?
C31 C32 H32 128.0 . . ?
C33 C32 H32 128.0 . . ?
N31 C33 C32 110.8(3) . . ?
N31 C33 H33 124.6 . . ?
C32 C33 H33 124.6 . . ?
N42 C41 C42 107.0(4) . . ?
N42 C41 H41 126.5 . . ?
C42 C41 H41 126.5 . . ?
C43 C42 C41 104.9(4) . . ?
C43 C42 H42 127.5 . . ?
C41 C42 H42 127.5 . . ?
N41 C43 C42 112.8(4) . . ?
N41 C43 H43 123.6 . . ?
C42 C43 H43 123.6 . . ?
C52 C51 N52 107.5(5) . . ?
C52 C51 H51 126.2 . . ?
N52 C51 H51 126.2 . . ?
C51 C52 C53 105.4(4) . . ?
C51 C52 H52 127.3 . . ?
C53 C52 H52 127.3 . . ?
N51 C53 C52 111.3(5) . . ?
N51 C53 H53 124.3 . . ?
C52 C53 H53 124.3 . . ?
N62 C61 C62 105.4(4) . . ?
N62 C61 H61 127.3 . . ?
C62 C61 H61 127.3 . . ?
C61 C62 C63 106.9(4) . . ?
C61 C62 H62 126.5 . . ?
C63 C62 H62 126.5 . . ?
N61 C63 C62 109.5(4) . . ?
N61 C63 H63 125.3 . . ?
C62 C63 H63 125.3 . . ?
C72 C71 C76 115.6(3) . . ?
C72 C71 B1 122.9(3) . . ?
C76 C71 B1 121.0(3) . . ?
C71 C72 C73 122.5(4) . . ?
C71 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
C74 C73 C72 120.3(4) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 118.3(3) . . ?
C73 C74 C77 122.4(3) . . ?
C75 C74 C77 119.3(3) . . ?
C76 C75 C74 120.4(3) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C71 122.8(3) . . ?
C75 C76 H76 118.6 . . ?
C71 C76 H76 118.6 . . ?
C78 C77 C74 177.95(15) . . ?
C77 C78 C79 177.71(18) . . ?
O1 C79 C78 112.9(3) . . ?
O1 C79 H79A 109.0 . . ?
C78 C79 H79A 109.0 . . ?
O1 C79 H79B 109.0 . . ?
C78 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
O1 C80 C81 108.7(3) . . ?
O1 C80 H80A 109.9 . . ?
C81 C80 H80A 109.9 . . ?
O1 C80 H80B 109.9 . . ?
C81 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
N62 C81 N52 108.4(3) . . ?
N62 C81 N42 108.4(3) . . ?
N52 C81 N42 108.7(3) . . ?
N62 C81 C80 112.5(3) . . ?
N52 C81 C80 108.2(3) . . ?
N42 C81 C80 110.5(3) . . ?
C13 N11 N12 106.7(3) . . ?
C13 N11 Fe1 130.6(2) . . ?
N12 N11 Fe1 121.7(2) . . ?
C11 N12 N11 108.9(3) . . ?
C11 N12 B1 134.2(3) . . ?
N11 N12 B1 116.8(3) . . ?
C23 N21 N22 106.6(3) . . ?
C23 N21 Fe1 132.1(2) . . ?
N22 N21 Fe1 121.2(2) . . ?
C21 N22 N21 109.4(3) . . ?
C21 N22 B1 132.8(3) . . ?
N21 N22 B1 117.7(3) . . ?
C33 N31 N32 107.1(3) . . ?
C33 N31 Fe1 134.5(2) . . ?
N32 N31 Fe1 118.4(2) . . ?
C31 N32 N31 108.9(3) . . ?
C31 N32 B1 129.9(3) . . ?
N31 N32 B1 121.2(3) . . ?
C43 N41 N42 104.1(4) . . ?
C41 N42 N41 111.2(3) . . ?
C41 N42 C81 129.3(3) . . ?
N41 N42 C81 119.2(3) . . ?
C53 N51 N52 105.0(4) . . ?
N51 N52 C51 110.8(4) . . ?
N51 N52 C81 117.8(3) . . ?
C51 N52 C81 131.3(4) . . ?
C63 N61 N62 105.6(3) . . ?
N61 N62 C61 112.6(3) . . ?
N61 N62 C81 118.8(3) . . ?
C61 N62 C81 128.4(3) . . ?
C80 O1 C79 112.1(3) . . ?
Cl1 C91 Cl2 115.9(4) . . ?
Cl1 C91 H91A 108.3 . . ?
Cl2 C91 H91A 108.3 . . ?
Cl1 C91 H91B 108.3 . . ?
Cl2 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
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 N31 1.953(3) . ?
Fe1 N31 1.953(3) 2 ?
Fe1 N11 1.962(3) . ?
Fe1 N11 1.962(3) 2 ?
Fe1 N21 1.970(3) . ?
Fe1 N21 1.970(3) 2 ?
B1 N12 1.559(5) . ?
B1 N22 1.562(5) . ?
B1 N32 1.562(5) . ?
B1 C71 1.594(5) . ?
C11 N12 1.339(5) . ?
C11 C12 1.375(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 N11 1.317(4) . ?
C13 H13 0.9500 . ?
C21 N22 1.356(5) . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(5) . ?
C22 H22 0.9500 . ?
C23 N21 1.328(5) . ?
C23 H23 0.9500 . ?
C31 N32 1.351(4) . ?
C31 C32 1.377(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(5) . ?
C32 H32 0.9500 . ?
C33 N31 1.320(4) . ?
C33 H33 0.9500 . ?
C41 N42 1.344(5) . ?
C41 C42 1.367(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.361(7) . ?
C42 H42 0.9500 . ?
C43 N41 1.322(6) . ?
C43 H43 0.9500 . ?
C51 C52 1.331(8) . ?
C51 N52 1.362(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.406(8) . ?
C52 H52 0.9500 . ?
C53 N51 1.311(6) . ?
C53 H53 0.9500 . ?
C61 N62 1.360(5) . ?
C61 C62 1.362(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.417(6) . ?
C62 H62 0.9500 . ?
C63 N61 1.329(5) . ?
C63 H63 0.9500 . ?
C71 C72 1.389(5) . ?
C71 C76 1.411(5) . ?
C72 C73 1.398(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.394(5) . ?
C74 C77 1.457(3) . ?
C75 C76 1.378(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.1492 . ?
C78 C79 1.486(4) . ?
C79 O1 1.437(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O1 1.402(5) . ?
C80 C81 1.528(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 N62 1.445(5) . ?
C81 N52 1.450(5) . ?
C81 N42 1.455(5) . ?
N11 N12 1.367(4) . ?
N21 N22 1.364(4) . ?
N31 N32 1.366(4) . ?
N41 N42 1.356(5) . ?
N51 N52 1.356(5) . ?
N61 N62 1.355(5) . ?
C91 Cl1 1.717(7) . ?
C91 Cl2 1.723(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
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
N12 C11 C12 C13 -1.3(4) . . . . ?
C11 C12 C13 N11 -0.5(4) . . . . ?
N22 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 N21 0.1(4) . . . . ?
N32 C31 C32 C33 0.6(4) . . . . ?
C31 C32 C33 N31 -0.7(4) . . . . ?
N42 C41 C42 C43 -0.2(5) . . . . ?
C41 C42 C43 N41 -1.4(6) . . . . ?
N52 C51 C52 C53 -1.9(6) . . . . ?
C51 C52 C53 N51 1.2(6) . . . . ?
N62 C61 C62 C63 -0.4(5) . . . . ?
C61 C62 C63 N61 0.4(5) . . . . ?
N12 B1 C71 C72 28.4(5) . . . . ?
N22 B1 C71 C72 150.5(3) . . . . ?
N32 B1 C71 C72 -91.9(4) . . . . ?
N12 B1 C71 C76 -160.8(3) . . . . ?
N22 B1 C71 C76 -38.6(5) . . . . ?
N32 B1 C71 C76 79.0(4) . . . . ?
C76 C71 C72 C73 4.6(6) . . . . ?
B1 C71 C72 C73 175.9(4) . . . . ?
C71 C72 C73 C74 -2.8(6) . . . . ?
C72 C73 C74 C75 -0.5(6) . . . . ?
C72 C73 C74 C77 -177.6(3) . . . . ?
C73 C74 C75 C76 1.7(6) . . . . ?
C77 C74 C75 C76 178.9(3) . . . . ?
C74 C75 C76 C71 0.2(5) . . . . ?
C72 C71 C76 C75 -3.3(5) . . . . ?
B1 C71 C76 C75 -174.8(3) . . . . ?
O1 C80 C81 N62 -72.0(4) . . . . ?
O1 C80 C81 N52 168.2(3) . . . . ?
O1 C80 C81 N42 49.3(4) . . . . ?
C12 C13 N11 N12 2.0(4) . . . . ?
C12 C13 N11 Fe1 -166.1(3) . . . . ?
N31 Fe1 N11 C13 -141.7(3) . . . . ?
N31 Fe1 N11 C13 38.3(3) 2 . . . ?
N21 Fe1 N11 C13 130.3(3) . . . . ?
N21 Fe1 N11 C13 -49.7(3) 2 . . . ?
N31 Fe1 N11 N12 51.7(2) . . . . ?
N31 Fe1 N11 N12 -128.3(2) 2 . . . ?
N21 Fe1 N11 N12 -36.3(2) . . . . ?
N21 Fe1 N11 N12 143.7(2) 2 . . . ?
C12 C11 N12 N11 2.5(4) . . . . ?
C12 C11 N12 B1 179.3(4) . . . . ?
C13 N11 N12 C11 -2.8(4) . . . . ?
Fe1 N11 N12 C11 166.6(2) . . . . ?
C13 N11 N12 B1 179.8(3) . . . . ?
Fe1 N11 N12 B1 -10.8(4) . . . . ?
N22 B1 N12 C11 -112.3(4) . . . . ?
N32 B1 N12 C11 135.6(4) . . . . ?
C71 B1 N12 C11 14.8(5) . . . . ?
N22 B1 N12 N11 64.3(3) . . . . ?
N32 B1 N12 N11 -47.8(4) . . . . ?
C71 B1 N12 N11 -168.6(3) . . . . ?
C22 C23 N21 N22 -0.5(4) . . . . ?
C22 C23 N21 Fe1 175.3(3) . . . . ?
N31 Fe1 N21 C23 138.3(3) . . . . ?
N31 Fe1 N21 C23 -41.7(3) 2 . . . ?
N11 Fe1 N21 C23 -133.8(3) . . . . ?
N11 Fe1 N21 C23 46.2(3) 2 . . . ?
N31 Fe1 N21 N22 -46.4(2) . . . . ?
N31 Fe1 N21 N22 133.6(2) 2 . . . ?
N11 Fe1 N21 N22 41.4(2) . . . . ?
N11 Fe1 N21 N22 -138.6(2) 2 . . . ?
C22 C21 N22 N21 -0.7(4) . . . . ?
C22 C21 N22 B1 -176.8(3) . . . . ?
C23 N21 N22 C21 0.8(4) . . . . ?
Fe1 N21 N22 C21 -175.6(2) . . . . ?
C23 N21 N22 B1 177.5(3) . . . . ?
Fe1 N21 N22 B1 1.2(4) . . . . ?
N12 B1 N22 C21 116.9(4) . . . . ?
N32 B1 N22 C21 -130.1(4) . . . . ?
C71 B1 N22 C21 -11.3(5) . . . . ?
N12 B1 N22 N21 -58.8(4) . . . . ?
N32 B1 N22 N21 54.1(4) . . . . ?
C71 B1 N22 N21 172.9(3) . . . . ?
C32 C33 N31 N32 0.6(4) . . . . ?
C32 C33 N31 Fe1 -177.1(2) . . . . ?
N11 Fe1 N31 C33 134.7(3) . . . . ?
N11 Fe1 N31 C33 -45.3(3) 2 . . . ?
N21 Fe1 N31 C33 -136.1(3) . . . . ?
N21 Fe1 N31 C33 43.9(3) 2 . . . ?
N11 Fe1 N31 N32 -42.7(2) . . . . ?
N11 Fe1 N31 N32 137.3(2) 2 . . . ?
N21 Fe1 N31 N32 46.5(2) . . . . ?
N21 Fe1 N31 N32 -133.5(2) 2 . . . ?
C32 C31 N32 N31 -0.3(4) . . . . ?
C32 C31 N32 B1 -178.9(3) . . . . ?
C33 N31 N32 C31 -0.2(4) . . . . ?
Fe1 N31 N32 C31 177.9(2) . . . . ?
C33 N31 N32 B1 178.6(3) . . . . ?
Fe1 N31 N32 B1 -3.3(4) . . . . ?
N12 B1 N32 C31 -124.3(3) . . . . ?
N22 B1 N32 C31 124.4(3) . . . . ?
C71 B1 N32 C31 1.6(5) . . . . ?
N12 B1 N32 N31 57.3(4) . . . . ?
N22 B1 N32 N31 -54.0(4) . . . . ?
C71 B1 N32 N31 -176.9(3) . . . . ?
C42 C43 N41 N42 2.3(6) . . . . ?
C42 C41 N42 N41 1.6(5) . . . . ?
C42 C41 N42 C81 174.4(4) . . . . ?
C43 N41 N42 C41 -2.4(5) . . . . ?
C43 N41 N42 C81 -176.0(4) . . . . ?
N62 C81 N42 C41 2.3(6) . . . . ?
N52 C81 N42 C41 119.9(4) . . . . ?
C80 C81 N42 C41 -121.4(4) . . . . ?
N62 C81 N42 N41 174.7(4) . . . . ?
N52 C81 N42 N41 -67.7(5) . . . . ?
C80 C81 N42 N41 50.9(5) . . . . ?
C52 C53 N51 N52 0.1(5) . . . . ?
C53 N51 N52 C51 -1.3(5) . . . . ?
C53 N51 N52 C81 176.8(3) . . . . ?
C52 C51 N52 N51 2.1(6) . . . . ?
C52 C51 N52 C81 -175.7(4) . . . . ?
N62 C81 N52 N51 -66.2(4) . . . . ?
N42 C81 N52 N51 176.2(3) . . . . ?
C80 C81 N52 N51 56.1(4) . . . . ?
N62 C81 N52 C51 111.4(5) . . . . ?
N42 C81 N52 C51 -6.2(6) . . . . ?
C80 C81 N52 C51 -126.3(5) . . . . ?
C62 C63 N61 N62 -0.3(5) . . . . ?
C63 N61 N62 C61 0.1(5) . . . . ?
C63 N61 N62 C81 -174.9(3) . . . . ?
C62 C61 N62 N61 0.2(5) . . . . ?
C62 C61 N62 C81 174.6(4) . . . . ?
N52 C81 N62 N61 -47.1(4) . . . . ?
N42 C81 N62 N61 70.7(4) . . . . ?
C80 C81 N62 N61 -166.7(3) . . . . ?
N52 C81 N62 C61 138.8(4) . . . . ?
N42 C81 N62 C61 -103.4(4) . . . . ?
C80 C81 N62 C61 19.2(6) . . . . ?
C81 C80 O1 C79 172.9(3) . . . . ?
C78 C79 O1 C80 -81.5(4) . . . . ?
Fe1 N11 N12 C11 166.6(2) . . . . y
Fe1 N21 N22 C21 -175.6(2) . . . . y
Fe1 N31 N32 C31 177.9(2) . . . . y
