#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/17/2011763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2011763
loop_
_publ_author_name
'Ding, Li'
'Wagner, Matthias'
'Bolte, Michael'
_publ_section_title
;
 Pseudopolymorphism of
 [2,5-bis(2-pyridyl)pyrazine]ferrocenyl(methyl)boron
 hexafluorophosphate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              162
_journal_page_last               164
_journal_paper_doi               10.1107/S0108270100017741
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe(C5 H5 )(C20 H17 BN4 )]PF6 , 0.5C4 H10 O'
_chemical_formula_moiety         'C25 H22 B Fe N4 + , F6 P - , 0.5C4 H10 O'
_chemical_formula_sum            'C27 H27 B F6 Fe N4 O0.5 P'
_chemical_formula_weight         627.16
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                97.760(10)
_cell_angle_beta                 102.390(10)
_cell_angle_gamma                105.370(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4350(10)
_cell_length_b                   10.5620(10)
_cell_length_c                   14.6980(10)
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     1350.5(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT  (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0995
_diffrn_reflns_av_sigmaI/netI    .0962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12251
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         101
_exptl_absorpt_coefficient_mu    .687
_exptl_absorpt_correction_T_max  .986
_exptl_absorpt_correction_T_min  .683
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             642
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .02
_refine_diff_density_max         .83
_refine_diff_density_min         -.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          .128
_refine_ls_R_factor_gt           .080
_refine_ls_shift/su_max          .017
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0744P)²+3.7568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .203
_reflns_number_gt                3227
_reflns_number_total             4771
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1027.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011763
_cod_database_fobs_code          2011763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
P1 .25946(19) .24595(15) .89362(12) .0372(4) Uani d . 1 . . P
F1 .1122(5) .2588(5) .9239(4) .0738(14) Uani d . 1 . . F
F2 .2131(6) .3054(4) .8039(3) .0744(14) Uani d . 1 . . F
F3 .1654(4) .0990(3) .8345(3) .0552(11) Uani d . 1 . . F
F4 .3509(5) .3900(3) .9553(3) .0617(12) Uani d . 1 . . F
F5 .3068(5) .1850(4) .9852(3) .0595(11) Uani d . 1 . . F
F6 .4055(4) .2292(4) .8647(3) .0560(11) Uani d . 1 . . F
B1 .1215(8) .4455(6) .1814(5) .0299(15) Uani d . 1 . . B
C1 .1854(7) .5479(6) .1213(4) .0363(14) Uani d . 1 . . C
H1A .1692 .5004 .0561 .054 Uiso calc R 1 . . H
H1B .2946 .5913 .1498 .054 Uiso calc R 1 . . H
H1C .1322 .6160 .1203 .054 Uiso calc R 1 . . H
N21 -.0488(5) .3600(4) .1298(3) .0282(11) Uani d . 1 . . N
C22 -.0694(7) .2284(5) .1027(4) .0305(13) Uani d . 1 . . C
C23 -.2083(7) .1408(6) .0549(4) .0354(14) Uani d . 1 . . C
H23 -.2213 .0481 .0353 .042 Uiso calc R 1 . . H
C24 -.3293(7) .1915(6) .0358(4) .0365(14) Uani d . 1 . . C
H24 -.4275 .1332 .0019 .044 Uiso calc R 1 . . H
C25 -.3096(7) .3251(5) .0652(4) .0336(14) Uani d . 1 . . C
H25 -.3934 .3597 .0529 .040 Uiso calc R 1 . . H
C26 -.1667(7) .4079(6) .1125(4) .0334(14) Uani d . 1 . . C
H26 -.1516 .5008 .1333 .040 Uiso calc R 1 . . H
N31 .1856(5) .3195(4) .1721(3) .0274(10) Uani d . 1 . . N
C32 .0741(7) .2038(5) .1319(4) .0314(13) Uani d . 1 . . C
C33 .1119(7) .0857(5) .1270(4) .0365(15) Uani d . 1 . . C
H33 .0339 .0036 .0981 .044 Uiso calc R 1 . . H
N34 .2504(6) .0825(4) .1605(4) .0351(12) Uani d . 1 . . N
C35 .3596(7) .1974(5) .2009(4) .0302(13) Uani d . 1 . . C
C36 .3257(6) .3200(6) .2055(4) .0300(13) Uani d . 1 . . C
H36 .4043 .4024 .2326 .036 Uiso calc R 1 . . H
N41 .6189(5) .3137(5) .2764(3) .0348(12) Uani d . 1 . . N
C42 .5131(7) .1945(6) .2407(4) .0325(13) Uani d . 1 . . C
C43 .5441(7) .0737(6) .2420(5) .0397(15) Uani d . 1 . . C
H43 .4664 -.0093 .2152 .048 Uiso calc R 1 . . H
C44 .6898(8) .0775(7) .2828(5) .0492(17) Uani d . 1 . . C
H44 .7147 -.0035 .2863 .059 Uiso calc R 1 . . H
C45 .7993(8) .1982(7) .3187(5) .0496(17) Uani d . 1 . . C
H45 .9013 .2028 .3473 .059 Uiso calc R 1 . . H
C46 .7587(7) .3130(6) .3127(4) .0389(15) Uani d . 1 . . C
H46 .8361 .3968 .3360 .047 Uiso calc R 1 . . H
Fe1 .31265(10) .62763(8) .39653(6) .0321(3) Uani d . 1 . . Fe
C11 .1363(6) .4973(5) .2891(4) .0263(12) Uani d . 1 . . C
C12 .0967(7) .6104(6) .3270(4) .0338(14) Uani d . 1 . . C
H12 .0655 .6717 .2916 .041 Uiso calc R 1 . . H
C13 .1109(7) .6173(7) .4247(5) .0425(16) Uani d . 1 . . C
H13 .0915 .6837 .4665 .051 Uiso calc R 1 . . H
C14 .1594(7) .5077(6) .4501(4) .0379(15) Uani d . 1 . . C
H14 .1780 .4870 .5116 .045 Uiso calc R 1 . . H
C15 .1747(6) .4358(5) .3673(4) .0302(13) Uani d . 1 . . C
H15 .2061 .3573 .3639 .036 Uiso calc R 1 . . H
C51 .4944(8) .7033(7) .3472(5) .0529(19) Uani d . 1 . . C
H51 .4980 .6830 .2829 .063 Uiso calc R 1 . . H
C52 .5358(7) .6346(7) .4184(6) .056(2) Uani d . 1 . . C
H52 .5753 .5610 .4117 .067 Uiso calc R 1 . . H
C53 .5090(8) .6931(8) .5004(5) .057(2) Uani d . 1 . . C
H53 .5246 .6648 .5594 .068 Uiso calc R 1 . . H
C54 .4564(8) .7982(7) .4827(5) .0538(19) Uani d . 1 . . C
H54 .4306 .8558 .5275 .065 Uiso calc R 1 . . H
C55 .4469(8) .8072(7) .3876(6) .055(2) Uani d . 1 . . C
H55 .4143 .8716 .3563 .066 Uiso calc R 1 . . H
O1 .992(3) .027(3) .4772(14) .109(7) Uani d P .50 . . O
C2' 1.020(4) -.055(3) .4207(17) .114(10) Uani d P .50 . 1 C
H2'A 1.0202 -.1473 .4086 .137 Uiso d PR .50 . 1 H
H2'B .9230 -.0561 .3810 .137 Uiso d PR .50 . 1 H
C2" 1.126(3) .061(3) .4754(17) .166(17) Uani d P .50 . 2 C
H2"A 1.1789 -.0042 .5066 .200 Uiso d PR .50 . 2 H
H2"B 1.1925 .1420 .4941 .200 Uiso d PR .50 . 2 H
C3 1.1324(16) .0124(15) .3836(13) .148(6) Uani d . 1 . . C
H3A 1.1123 -.0293 .3169 .222 Uiso d PR .50 . 1 H
H3B 1.1311 .1020 .3884 .222 Uiso d PR .50 . 1 H
H3C 1.2305 .0087 .4167 .222 Uiso d PR .50 . 1 H
H3D 1.2347 .0231 .3776 .222 Uiso d PR .50 . 2 H
H3E 1.0736 -.0817 .3589 .222 Uiso d PR .50 . 2 H
H3F 1.0874 .0657 .3463 .222 Uiso d PR .50 . 2 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B .0013 .0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F2 P1 F6 . . 91.1(3) ?
F2 P1 F4 . . 91.4(2) ?
F6 P1 F4 . . 91.4(2) ?
F2 P1 F1 . . 90.3(3) ?
F6 P1 F1 . . 178.3(3) ?
F4 P1 F1 . . 89.5(2) ?
F2 P1 F3 . . 90.2(2) ?
F6 P1 F3 . . 89.7(2) ?
F4 P1 F3 . . 178.0(3) ?
F1 P1 F3 . . 89.3(2) ?
F2 P1 F5 . . 179.9(3) ?
F6 P1 F5 . . 88.8(2) ?
F4 P1 F5 . . 88.7(2) ?
F1 P1 F5 . . 89.8(3) ?
F3 P1 F5 . . 89.7(2) ?
C1 B1 C11 . . 119.1(5) y
C1 B1 N21 . . 110.7(5) y
C11 B1 N21 . . 109.7(5) y
C1 B1 N31 . . 111.5(5) y
C11 B1 N31 . . 108.7(5) y
N21 B1 N31 . . 94.3(4) y
C26 N21 C22 . . 120.1(5) ?
C26 N21 B1 . . 125.7(5) ?
C22 N21 B1 . . 114.2(5) ?
N21 C22 C23 . . 121.9(5) ?
N21 C22 C32 . . 108.6(5) y
C23 C22 C32 . . 129.5(5) ?
C22 C23 C24 . . 117.6(5) ?
C25 C24 C23 . . 120.7(5) ?
C24 C25 C26 . . 118.7(6) ?
N21 C26 C25 . . 120.9(5) ?
C36 N31 C32 . . 120.7(5) ?
C36 N31 B1 . . 126.8(5) ?
C32 N31 B1 . . 112.2(5) ?
N31 C32 C33 . . 118.2(5) ?
N31 C32 C22 . . 110.5(5) y
C33 C32 C22 . . 131.3(5) ?
N34 C33 C32 . . 122.6(5) ?
C33 N34 C35 . . 118.8(5) ?
N34 C35 C36 . . 120.1(5) ?
N34 C35 C42 . . 119.1(5) ?
C36 C35 C42 . . 120.8(5) ?
N31 C36 C35 . . 119.5(5) ?
C46 N41 C42 . . 116.9(5) ?
N41 C42 C43 . . 123.2(6) ?
N41 C42 C35 . . 116.1(5) ?
C43 C42 C35 . . 120.7(5) ?
C44 C43 C42 . . 117.9(6) ?
C45 C44 C43 . . 119.6(6) ?
C44 C45 C46 . . 118.5(6) ?
N41 C46 C45 . . 123.8(6) ?
C54 Fe1 C13 . . 104.2(3) ?
C54 Fe1 C53 . . 39.6(3) ?
C13 Fe1 C53 . . 121.6(3) ?
C54 Fe1 C51 . . 67.9(3) ?
C13 Fe1 C51 . . 155.9(3) ?
C53 Fe1 C51 . . 67.6(3) ?
C54 Fe1 C55 . . 40.6(3) ?
C13 Fe1 C55 . . 118.7(3) ?
C53 Fe1 C55 . . 67.6(3) ?
C51 Fe1 C55 . . 40.5(3) ?
C54 Fe1 C12 . . 123.1(3) ?
C13 Fe1 C12 . . 40.8(3) ?
C53 Fe1 C12 . . 158.5(3) ?
C51 Fe1 C12 . . 123.2(3) ?
C55 Fe1 C12 . . 107.5(3) ?
C54 Fe1 C14 . . 118.0(3) ?
C13 Fe1 C14 . . 41.1(3) ?
C53 Fe1 C14 . . 105.9(3) ?
C51 Fe1 C14 . . 162.9(3) ?
C55 Fe1 C14 . . 153.5(3) ?
C12 Fe1 C14 . . 68.7(3) ?
C54 Fe1 C15 . . 154.6(3) ?
C13 Fe1 C15 . . 68.3(3) ?
C53 Fe1 C15 . . 122.2(3) ?
C51 Fe1 C15 . . 128.4(3) ?
C55 Fe1 C15 . . 164.4(3) ?
C12 Fe1 C15 . . 67.9(2) ?
C14 Fe1 C15 . . 40.4(2) ?
C54 Fe1 C52 . . 66.9(3) ?
C13 Fe1 C52 . . 159.3(3) ?
C53 Fe1 C52 . . 39.8(3) ?
C51 Fe1 C52 . . 40.3(3) ?
C55 Fe1 C52 . . 67.6(3) ?
C12 Fe1 C52 . . 159.7(3) ?
C14 Fe1 C52 . . 124.8(3) ?
C15 Fe1 C52 . . 111.2(3) ?
C54 Fe1 C11 . . 161.3(3) ?
C13 Fe1 C11 . . 69.1(2) ?
C53 Fe1 C11 . . 158.6(3) ?
C51 Fe1 C11 . . 110.8(3) ?
C55 Fe1 C11 . . 126.1(3) ?
C12 Fe1 C11 . . 40.8(2) ?
C14 Fe1 C11 . . 69.0(2) ?
C15 Fe1 C11 . . 40.7(2) ?
C52 Fe1 C11 . . 125.0(3) ?
C15 C11 C12 . . 105.5(5) ?
C15 C11 B1 . . 128.4(5) ?
C12 C11 B1 . . 125.8(5) ?
C15 C11 Fe1 . . 68.6(3) ?
C12 C11 Fe1 . . 68.3(3) ?
B1 C11 Fe1 . . 132.3(4) yes
C13 C12 C11 . . 109.4(5) ?
C13 C12 Fe1 . . 69.2(4) ?
C11 C12 Fe1 . . 70.9(3) ?
C12 C13 C14 . . 107.9(6) ?
C12 C13 Fe1 . . 70.0(4) ?
C14 C13 Fe1 . . 69.9(4) ?
C15 C14 C13 . . 107.1(5) ?
C15 C14 Fe1 . . 69.9(3) ?
C13 C14 Fe1 . . 68.9(4) ?
C14 C15 C11 . . 110.1(5) ?
C14 C15 Fe1 . . 69.7(3) ?
C11 C15 Fe1 . . 70.7(3) ?
C52 C51 C55 . . 107.7(7) ?
C52 C51 Fe1 . . 70.7(4) ?
C55 C51 Fe1 . . 69.9(4) ?
C53 C52 C51 . . 107.7(7) ?
C53 C52 Fe1 . . 69.1(4) ?
C51 C52 Fe1 . . 69.0(4) ?
C54 C53 C52 . . 108.8(7) ?
C54 C53 Fe1 . . 70.0(4) ?
C52 C53 Fe1 . . 71.1(4) ?
C53 C54 C55 . . 108.7(7) ?
C53 C54 Fe1 . . 70.4(4) ?
C55 C54 Fe1 . . 70.1(4) ?
C51 C55 C54 . . 107.0(7) ?
C51 C55 Fe1 . . 69.6(4) ?
C54 C55 Fe1 . . 69.3(4) ?
O1 O1 C2" 2_756 . 93(4) ?
O1 O1 C2' 2_756 . 87(4) ?
C2" O1 C2' . . 68(3) ?
O1 O1 C2' 2_756 2_756 55(3) ?
C2" O1 C2' . 2_756 110(2) ?
C2' O1 C2' . 2_756 141.3(19) ?
O1 O1 C2" 2_756 2_756 50(3) ?
C2" O1 C2" . 2_756 143.3(16) ?
C2' O1 C2" . 2_756 105(3) ?
C2' O1 C2" 2_756 2_756 52.3(16) ?
O1 C2' C3 . . 109(3) ?
O1 C2' O1 . 2_756 38.7(19) ?
C3 C2' O1 . 2_756 127(3) ?
O1 C2" C3 . . 107.9(19) ?
O1 C2" O1 . 2_756 36.7(16) ?
C3 C2" O1 . 2_756 120(2) ?
C2" C3 C2' . . 59.5(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 F2 . 1.564(4) ?
P1 F6 . 1.572(4) ?
P1 F4 . 1.574(4) ?
P1 F1 . 1.581(4) ?
P1 F3 . 1.589(4) ?
P1 F5 . 1.598(4) ?
B1 C1 . 1.567(8) y
B1 C11 . 1.567(9) y
B1 N21 . 1.580(8) y
B1 N31 . 1.603(8) y
N21 C26 . 1.330(7) ?
N21 C22 . 1.343(7) ?
C22 C23 . 1.361(8) ?
C22 C32 . 1.433(8) ?
C23 C24 . 1.377(8) ?
C24 C25 . 1.369(8) ?
C25 C26 . 1.369(8) ?
N31 C36 . 1.306(7) ?
N31 C32 . 1.344(7) ?
C32 C33 . 1.382(8) ?
C33 N34 . 1.305(8) ?
N34 C35 . 1.330(7) ?
C35 C36 . 1.410(8) ?
C35 C42 . 1.450(8) ?
N41 C46 . 1.315(8) ?
N41 C42 . 1.337(7) ?
C42 C43 . 1.385(8) ?
C43 C44 . 1.364(9) ?
C44 C45 . 1.363(10) ?
C45 C46 . 1.373(9) ?
Fe1 C54 . 2.010(7) ?
Fe1 C13 . 2.012(6) ?
Fe1 C53 . 2.016(7) ?
Fe1 C51 . 2.017(7) ?
Fe1 C55 . 2.021(6) ?
Fe1 C12 . 2.022(6) ?
Fe1 C14 . 2.025(6) ?
Fe1 C15 . 2.028(5) ?
Fe1 C52 . 2.040(7) ?
Fe1 C11 . 2.056(5) ?
C11 C15 . 1.422(8) ?
C11 C12 . 1.422(8) ?
C12 C13 . 1.405(9) ?
C13 C14 . 1.419(9) ?
C14 C15 . 1.400(8) ?
C51 C52 . 1.398(11) ?
C51 C55 . 1.399(10) ?
C52 C53 . 1.382(11) ?
C53 C54 . 1.364(11) ?
C54 C55 . 1.399(10) ?
O1 O1 2_756 .95(3) ?
O1 C2" . 1.23(4) ?
O1 C2' . 1.24(3) ?
O1 C2' 2_756 1.52(4) ?
O1 C2" 2_756 1.59(3) ?
C2' C3 . 1.37(3) ?
C2' O1 2_756 1.52(4) ?
C2" C3 . 1.40(3) ?
C2" O1 2_756 1.59(3) ?
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_publ_flag
C1 B1 N21 C26 -64.3(7) ?
C11 B1 N21 C26 69.2(7) ?
N31 B1 N21 C26 -179.2(5) ?
C1 B1 N21 C22 115.7(5) ?
C11 B1 N21 C22 -110.8(5) ?
N31 B1 N21 C22 .8(6) ?
C26 N21 C22 C23 2.0(9) ?
B1 N21 C22 C23 -178.0(5) ?
C26 N21 C22 C32 -178.6(5) ?
B1 N21 C22 C32 1.4(7) ?
N21 C22 C23 C24 -.8(9) ?
C32 C22 C23 C24 179.9(6) ?
C22 C23 C24 C25 -.7(9) ?
C23 C24 C25 C26 1.1(9) ?
C22 N21 C26 C25 -1.5(8) ?
B1 N21 C26 C25 178.5(5) ?
C24 C25 C26 N21 .0(9) ?
C1 B1 N31 C36 68.7(7) ?
C11 B1 N31 C36 -64.7(7) ?
N21 B1 N31 C36 -177.1(5) ?
C1 B1 N31 C32 -117.1(5) ?
C11 B1 N31 C32 109.6(5) ?
N21 B1 N31 C32 -2.9(6) ?
C36 N31 C32 C33 .1(8) ?
B1 N31 C32 C33 -174.5(5) ?
C36 N31 C32 C22 178.7(5) ?
B1 N31 C32 C22 4.1(7) ?
N21 C22 C32 N31 -3.5(7) ?
C23 C22 C32 N31 175.9(6) ?
N21 C22 C32 C33 174.9(6) ?
C23 C22 C32 C33 -5.7(11) ?
N31 C32 C33 N34 .6(9) ?
C22 C32 C33 N34 -177.7(6) ?
C32 C33 N34 C35 .0(9) ?
C33 N34 C35 C36 -1.2(8) ?
C33 N34 C35 C42 178.3(5) ?
C32 N31 C36 C35 -1.3(8) ?
B1 N31 C36 C35 172.5(5) ?
N34 C35 C36 N31 1.9(8) ?
C42 C35 C36 N31 -177.6(5) ?
C46 N41 C42 C43 1.0(9) ?
C46 N41 C42 C35 -179.9(5) ?
N34 C35 C42 N41 177.0(5) ?
C36 C35 C42 N41 -3.4(8) ?
N34 C35 C42 C43 -3.9(8) ?
C36 C35 C42 C43 175.6(6) ?
N41 C42 C43 C44 .8(10) ?
C35 C42 C43 C44 -178.1(6) ?
C42 C43 C44 C45 -1.4(10) ?
C43 C44 C45 C46 .2(11) ?
C42 N41 C46 C45 -2.4(9) ?
C44 C45 C46 N41 1.9(10) ?
C1 B1 C11 C15 -139.0(6) ?
N21 B1 C11 C15 92.0(7) yes
N31 B1 C11 C15 -9.8(8) ?
C1 B1 C11 C12 48.5(8) ?
N21 B1 C11 C12 -80.5(6) ?
N31 B1 C11 C12 177.7(5) ?
C1 B1 C11 Fe1 -43.9(8) yes
N21 B1 C11 Fe1 -172.8(4) ?
N31 B1 C11 Fe1 85.3(6) ?
C54 Fe1 C11 C15 -152.5(8) ?
C13 Fe1 C11 C15 -80.6(4) ?
C53 Fe1 C11 C15 43.6(9) ?
C51 Fe1 C11 C15 125.2(4) ?
C55 Fe1 C11 C15 168.4(4) ?
C12 Fe1 C11 C15 -117.7(5) ?
C14 Fe1 C11 C15 -36.4(4) ?
C52 Fe1 C11 C15 82.1(4) ?
C54 Fe1 C11 C12 -34.8(10) ?
C13 Fe1 C11 C12 37.0(4) ?
C53 Fe1 C11 C12 161.2(7) ?
C51 Fe1 C11 C12 -117.1(4) ?
C55 Fe1 C11 C12 -73.9(5) ?
C14 Fe1 C11 C12 81.2(4) ?
C15 Fe1 C11 C12 117.7(5) ?
C52 Fe1 C11 C12 -160.2(4) ?
C54 Fe1 C11 B1 84.6(10) ?
C13 Fe1 C11 B1 156.4(6) ?
C53 Fe1 C11 B1 -79.4(9) ?
C51 Fe1 C11 B1 2.2(6) ?
C55 Fe1 C11 B1 45.4(7) ?
C12 Fe1 C11 B1 119.3(6) ?
C14 Fe1 C11 B1 -159.4(6) ?
C15 Fe1 C11 B1 -123.0(7) ?
C52 Fe1 C11 B1 -40.9(6) ?
C15 C11 C12 C13 .1(6) ?
B1 C11 C12 C13 174.0(5) ?
Fe1 C11 C12 C13 -58.7(4) ?
C15 C11 C12 Fe1 58.8(4) ?
B1 C11 C12 Fe1 -127.3(5) ?
C54 Fe1 C12 C13 -72.1(5) ?
C53 Fe1 C12 C13 -40.9(9) ?
C51 Fe1 C12 C13 -155.7(4) ?
C55 Fe1 C12 C13 -114.0(4) ?
C14 Fe1 C12 C13 38.3(4) ?
C15 Fe1 C12 C13 81.9(4) ?
C52 Fe1 C12 C13 173.6(7) ?
C11 Fe1 C12 C13 120.5(5) ?
C54 Fe1 C12 C11 167.4(4) ?
C13 Fe1 C12 C11 -120.5(5) ?
C53 Fe1 C12 C11 -161.4(7) ?
C51 Fe1 C12 C11 83.8(4) ?
C55 Fe1 C12 C11 125.6(4) ?
C14 Fe1 C12 C11 -82.2(4) ?
C15 Fe1 C12 C11 -38.6(3) ?
C52 Fe1 C12 C11 53.1(9) ?
C11 C12 C13 C14 -.2(7) ?
Fe1 C12 C13 C14 -59.9(4) ?
C11 C12 C13 Fe1 59.7(4) ?
C54 Fe1 C13 C12 124.7(4) ?
C53 Fe1 C13 C12 163.6(4) ?
C51 Fe1 C13 C12 57.3(8) ?
C55 Fe1 C13 C12 83.6(4) ?
C14 Fe1 C13 C12 -118.8(5) ?
C15 Fe1 C13 C12 -80.9(4) ?
C52 Fe1 C13 C12 -173.7(7) ?
C11 Fe1 C13 C12 -37.1(3) ?
C54 Fe1 C13 C14 -116.6(4) ?
C53 Fe1 C13 C14 -77.6(5) ?
C51 Fe1 C13 C14 176.1(6) ?
C55 Fe1 C13 C14 -157.6(4) ?
C12 Fe1 C13 C14 118.8(5) ?
C15 Fe1 C13 C14 37.8(3) ?
C52 Fe1 C13 C14 -54.9(9) ?
C11 Fe1 C13 C14 81.7(4) ?
C12 C13 C14 C15 .2(7) ?
Fe1 C13 C14 C15 -59.7(4) ?
C12 C13 C14 Fe1 60.0(4) ?
C54 Fe1 C14 C15 -162.3(4) ?
C13 Fe1 C14 C15 118.5(5) ?
C53 Fe1 C14 C15 -121.4(4) ?
C51 Fe1 C14 C15 -56.1(10) ?
C55 Fe1 C14 C15 167.1(6) ?
C12 Fe1 C14 C15 80.6(4) ?
C52 Fe1 C14 C15 -82.1(4) ?
C11 Fe1 C14 C15 36.7(3) ?
C54 Fe1 C14 C13 79.2(4) ?
C53 Fe1 C14 C13 120.1(4) ?
C51 Fe1 C14 C13 -174.6(8) ?
C55 Fe1 C14 C13 48.6(7) ?
C12 Fe1 C14 C13 -37.9(4) ?
C15 Fe1 C14 C13 -118.5(5) ?
C52 Fe1 C14 C13 159.4(4) ?
C11 Fe1 C14 C13 -81.8(4) ?
C13 C14 C15 C11 -.2(6) ?
Fe1 C14 C15 C11 -59.3(4) ?
C13 C14 C15 Fe1 59.1(4) ?
C12 C11 C15 C14 .0(6) ?
B1 C11 C15 C14 -173.6(5) ?
Fe1 C11 C15 C14 58.7(4) ?
C12 C11 C15 Fe1 -58.6(4) ?
B1 C11 C15 Fe1 127.7(6) ?
C54 Fe1 C15 C14 38.7(8) ?
C13 Fe1 C15 C14 -38.5(4) ?
C53 Fe1 C15 C14 76.1(5) ?
C51 Fe1 C15 C14 161.8(4) ?
C55 Fe1 C15 C14 -158.3(10) ?
C12 Fe1 C15 C14 -82.6(4) ?
C52 Fe1 C15 C14 119.2(4) ?
C11 Fe1 C15 C14 -121.2(5) ?
C54 Fe1 C15 C11 159.9(6) ?
C13 Fe1 C15 C11 82.7(4) ?
C53 Fe1 C15 C11 -162.7(4) ?
C51 Fe1 C15 C11 -77.0(5) ?
C55 Fe1 C15 C11 -37.1(11) ?
C12 Fe1 C15 C11 38.6(3) ?
C14 Fe1 C15 C11 121.2(5) ?
C52 Fe1 C15 C11 -119.6(4) ?
C54 Fe1 C51 C52 79.9(5) ?
C13 Fe1 C51 C52 154.8(6) ?
C53 Fe1 C51 C52 37.0(4) ?
C55 Fe1 C51 C52 118.1(6) ?
C12 Fe1 C51 C52 -164.1(4) ?
C14 Fe1 C51 C52 -33.9(11) ?
C15 Fe1 C51 C52 -77.2(5) ?
C11 Fe1 C51 C52 -120.1(4) ?
C54 Fe1 C51 C55 -38.2(4) ?
C13 Fe1 C51 C55 36.7(9) ?
C53 Fe1 C51 C55 -81.2(5) ?
C12 Fe1 C51 C55 77.7(5) ?
C14 Fe1 C51 C55 -152.0(8) ?
C15 Fe1 C51 C55 164.6(4) ?
C52 Fe1 C51 C55 -118.1(6) ?
C11 Fe1 C51 C55 121.7(4) ?
C55 C51 C52 C53 2.0(7) ?
Fe1 C51 C52 C53 -58.4(5) ?
C55 C51 C52 Fe1 60.4(5) ?
C54 Fe1 C52 C53 37.2(4) ?
C13 Fe1 C52 C53 -30.8(10) ?
C51 Fe1 C52 C53 119.7(6) ?
C55 Fe1 C52 C53 81.4(5) ?
C12 Fe1 C52 C53 161.1(7) ?
C14 Fe1 C52 C53 -71.8(5) ?
C15 Fe1 C52 C53 -115.4(5) ?
C11 Fe1 C52 C53 -159.2(4) ?
C54 Fe1 C52 C51 -82.5(5) ?
C13 Fe1 C52 C51 -150.6(7) ?
C53 Fe1 C52 C51 -119.7(6) ?
C55 Fe1 C52 C51 -38.3(4) ?
C12 Fe1 C52 C51 41.4(10) ?
C14 Fe1 C52 C51 168.5(4) ?
C15 Fe1 C52 C51 124.9(4) ?
C11 Fe1 C52 C51 81.0(5) ?
C51 C52 C53 C54 -1.7(8) ?
Fe1 C52 C53 C54 -60.0(5) ?
C51 C52 C53 Fe1 58.3(5) ?
C13 Fe1 C53 C54 -73.0(5) ?
C51 Fe1 C53 C54 81.9(5) ?
C55 Fe1 C53 C54 37.8(5) ?
C12 Fe1 C53 C54 -42.9(10) ?
C14 Fe1 C53 C54 -115.0(5) ?
C15 Fe1 C53 C54 -155.8(4) ?
C52 Fe1 C53 C54 119.2(7) ?
C11 Fe1 C53 C54 172.0(6) ?
C54 Fe1 C53 C52 -119.2(7) ?
C13 Fe1 C53 C52 167.7(4) ?
C51 Fe1 C53 C52 -37.4(4) ?
C55 Fe1 C53 C52 -81.4(5) ?
C12 Fe1 C53 C52 -162.2(6) ?
C14 Fe1 C53 C52 125.8(5) ?
C15 Fe1 C53 C52 84.9(5) ?
C11 Fe1 C53 C52 52.8(9) ?
C52 C53 C54 C55 .8(8) ?
Fe1 C53 C54 C55 -59.9(5) ?
C52 C53 C54 Fe1 60.7(5) ?
C13 Fe1 C54 C53 122.8(5) ?
C51 Fe1 C54 C53 -81.2(5) ?
C55 Fe1 C54 C53 -119.4(7) ?
C12 Fe1 C54 C53 162.7(4) ?
C14 Fe1 C54 C53 81.0(5) ?
C15 Fe1 C54 C53 53.7(9) ?
C52 Fe1 C54 C53 -37.4(5) ?
C11 Fe1 C54 C53 -170.9(7) ?
C13 Fe1 C54 C55 -117.8(5) ?
C53 Fe1 C54 C55 119.4(7) ?
C51 Fe1 C54 C55 38.2(5) ?
C12 Fe1 C54 C55 -78.0(5) ?
C14 Fe1 C54 C55 -159.6(4) ?
C15 Fe1 C54 C55 173.1(6) ?
C52 Fe1 C54 C55 82.0(5) ?
C11 Fe1 C54 C55 -51.5(10) ?
C52 C51 C55 C54 -1.4(7) ?
Fe1 C51 C55 C54 59.5(5) ?
C52 C51 C55 Fe1 -60.9(5) ?
C53 C54 C55 C51 .4(8) ?
Fe1 C54 C55 C51 -59.7(5) ?
C53 C54 C55 Fe1 60.1(5) ?
C54 Fe1 C55 C51 118.3(7) ?
C13 Fe1 C55 C51 -163.8(4) ?
C53 Fe1 C55 C51 81.3(5) ?
C12 Fe1 C55 C51 -121.0(4) ?
C14 Fe1 C55 C51 161.9(6) ?
C15 Fe1 C55 C51 -50.6(12) ?
C52 Fe1 C55 C51 38.1(4) ?
C11 Fe1 C55 C51 -79.8(5) ?
C13 Fe1 C55 C54 77.9(5) ?
C53 Fe1 C55 C54 -36.9(5) ?
C51 Fe1 C55 C54 -118.3(7) ?
C12 Fe1 C55 C54 120.8(5) ?
C14 Fe1 C55 C54 43.7(8) ?
C15 Fe1 C55 C54 -168.9(9) ?
C52 Fe1 C55 C54 -80.2(5) ?
C11 Fe1 C55 C54 161.9(4) ?
