#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/17/2011764.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_2011764
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 , 0.5C2 H3 N'
_chemical_formula_moiety         'C25 H22 B Fe N4 + , F6 P - , 0.5C2 H3 N'
_chemical_formula_sum            'C26 H23.5 B F6 Fe N4.5 P'
_chemical_formula_weight         610.62
_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                98.550(10)
_cell_angle_beta                 99.470(10)
_cell_angle_gamma                92.030(10)
_cell_formula_units_Z            4
_cell_length_a                   8.0110(10)
_cell_length_b                   16.6300(10)
_cell_length_c                   20.3840(10)
_cell_measurement_reflns_used    7688
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     2643.8(4)
_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  .0982
_diffrn_reflns_av_sigmaI/netI    .1294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27291
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  2400
_diffrn_standards_number         123
_exptl_absorpt_coefficient_mu    .699
_exptl_absorpt_correction_T_max  .966
_exptl_absorpt_correction_T_min  .818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         .40
_refine_diff_density_min         -.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          .153
_refine_ls_R_factor_gt           .076
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0261P)²+2.1697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .138
_reflns_number_gt                5307
_reflns_number_total             9300
_reflns_threshold_expression     I>2Σ(I)
_cod_data_source_file            gg1027.cif
_cod_data_source_block           II
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_original_formula_sum        'C26 H23.50 B F6 Fe N4.50 P'
_cod_database_code               2011764
_cod_database_fobs_code          2011764
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 .8762(2) -.18637(10) .12284(8) .0376(4) Uani d D 1 . . P
F1 .7633(5) -.1250(2) .1604(2) .0822(14) Uani d D 1 . . F
F2 1.0233(5) -.1710(2) .18700(17) .0679(12) Uani d D 1 . . F
F3 .7932(5) -.2597(2) .15129(18) .0649(11) Uani d D 1 . . F
F4 .7298(4) -.2017(2) .05819(16) .0530(10) Uani d D 1 . . F
F5 .9598(5) -.1139(2) .09379(18) .0614(11) Uani d D 1 . . F
F6 .9878(4) -.2488(2) .08537(17) .0506(10) Uani d D 1 . . F
Fe1 .32506(10) .69510(5) .81642(4) .0269(2) Uani d . 1 . . Fe
B1 .2158(8) .8118(3) .9472(3) .0256(15) Uani d . 1 . . B
C1 .0160(7) .8070(3) .9235(3) .0335(14) Uani d . 1 . . C
H1A -.0397 .8189 .9629 .050 Uiso calc R 1 . . H
H1B -.0220 .7522 .8996 .050 Uiso calc R 1 . . H
H1C -.0136 .8470 .8933 .050 Uiso calc R 1 . . H
C11 .3334(7) .7957(3) .8914(2) .0252(13) Uani d . 1 . . C
C12 .2989(7) .8174(3) .8250(3) .0296(14) Uani d . 1 . . C
H12 .2003 .8421 .8069 .036 Uiso calc R 1 . . H
C13 .4354(7) .7959(3) .7909(3) .0304(14) Uani d . 1 . . C
H13 .4446 .8043 .7465 .037 Uiso calc R 1 . . H
C14 .5546(7) .7599(3) .8343(3) .0319(14) Uani d . 1 . . C
H14 .6581 .7392 .8243 .038 Uiso calc R 1 . . H
C15 .4933(6) .7598(3) .8959(3) .0243(12) Uani d . 1 . . C
H15 .5497 .7391 .9341 .029 Uiso calc R 1 . . H
N21 .2747(5) .8971(2) .9970(2) .0247(10) Uani d . 1 . . N
C22 .3397(6) .8878(3) 1.0610(2) .0232(12) Uani d . 1 . . C
C23 .3912(7) .9538(3) 1.1106(3) .0313(14) Uani d . 1 . . C
H23 .4376 .9466 1.1552 .038 Uiso calc R 1 . . H
C24 .3734(7) 1.0307(3) 1.0937(3) .0377(15) Uani d . 1 . . C
H24 .4073 1.0772 1.1270 .045 Uiso calc R 1 . . H
C25 .3067(7) 1.0406(3) 1.0287(3) .0367(15) Uani d . 1 . . C
H25 .2943 1.0936 1.0173 .044 Uiso calc R 1 . . H
C26 .2583(7) .9727(3) .9804(3) .0319(14) Uani d . 1 . . C
H26 .2133 .9790 .9355 .038 Uiso calc R 1 . . H
N31 .2702(5) .7579(2) 1.0049(2) .0221(10) Uani d . 1 . . N
C32 .3358(6) .8014(3) 1.0652(2) .0239(12) Uani d . 1 . . C
C33 .3830(7) .7614(3) 1.1202(3) .0299(13) Uani d . 1 . . C
H33 .4287 .7925 1.1627 .036 Uiso calc R 1 . . H
N34 .3657(6) .6811(3) 1.1145(2) .0302(11) Uani d . 1 . . N
C35 .3008(7) .6389(3) 1.0538(3) .0259(12) Uani d . 1 . . C
C36 .2528(6) .6771(3) .9981(3) .0266(13) Uani d . 1 . . C
H36 .2079 .6458 .9555 .032 Uiso calc R 1 . . H
N41 .2243(7) .5100(3) .9844(2) .0460(14) Uani d . 1 . . N
C42 .2754(7) .5491(3) 1.0479(3) .0303(13) Uani d . 1 . . C
C43 .3003(8) .5105(3) 1.1034(3) .0405(16) Uani d . 1 . . C
H43 .3380 .5404 1.1471 .049 Uiso calc R 1 . . H
C44 .2693(8) .4268(4) 1.0941(3) .0437(17) Uani d . 1 . . C
H44 .2843 .3984 1.1316 .052 Uiso calc R 1 . . H
C45 .2166(8) .3853(3) 1.0303(3) .0461(17) Uani d . 1 . . C
H45 .1939 .3279 1.0226 .055 Uiso calc R 1 . . H
C46 .1974(9) .4294(4) .9776(3) .0539(19) Uani d . 1 . . C
H46 .1626 .4002 .9334 .065 Uiso calc R 1 . . H
C51 .1285(8) .6120(3) .8168(3) .0365(15) Uani d . 1 . . C
H51 .0486 .6162 .8467 .044 Uiso calc R 1 . . H
C52 .2839(8) .5752(3) .8270(3) .0348(14) Uani d . 1 . . C
H52 .3277 .5507 .8649 .042 Uiso calc R 1 . . H
C53 .3637(8) .5809(3) .7706(3) .0363(15) Uani d . 1 . . C
H53 .4699 .5605 .7640 .044 Uiso calc R 1 . . H
C54 .2567(8) .6227(3) .7257(3) .0403(16) Uani d . 1 . . C
H54 .2791 .6353 .6839 .048 Uiso calc R 1 . . H
C55 .1107(7) .6421(3) .7544(3) .0384(15) Uani d . 1 . . C
H55 .0180 .6701 .7354 .046 Uiso calc R 1 . . H
Fe1A .29546(11) .36110(5) .43447(4) .0362(2) Uani d . 1 . . Fe
B1A .1943(8) .2085(4) .5129(3) .0320(16) Uani d . 1 . . B
C1A .2509(8) .1357(3) .4633(3) .0428(16) Uani d . 1 . . C
H1A1 .2663 .0879 .4859 .064 Uiso calc R 1 . . H
H1A2 .3579 .1521 .4502 .064 Uiso calc R 1 . . H
H1A3 .1633 .1224 .4230 .064 Uiso calc R 1 . . H
P1A .3785(3) -.00886(12) .66864(10) .0578(5) Uani d D 1 . . P
F1A .2255(14) .0400(9) .6694(11) .154(9) Uani d PD .574(15) A 1 F
F2A .4979(17) .0701(7) .7063(6) .085(4) Uani d PD .574(15) A 1 F
F3A .3690(18) -.0310(7) .7391(5) .083(4) Uani d PD .574(15) A 1 F
F4A .282(3) -.0892(9) .6359(7) .156(10) Uani d PD .574(15) A 1 F
F5A .419(2) .0155(11) .6014(4) .147(7) Uani d PD .574(15) A 1 F
F6A .5522(13) -.0555(7) .6724(10) .136(6) Uani d PD .574(15) A 1 F
F1B .261(2) .0475(9) .7076(7) .081(6) Uani d PD .426(15) A 2 F
F2B .487(3) .0688(9) .6670(16) .191(17) Uani d PD .426(15) A 2 F
F3B .475(3) -.0333(12) .7303(9) .144(12) Uani d PD .426(15) A 2 F
F4B .242(2) -.0832(9) .6633(12) .114(8) Uani d PD .426(15) A 2 F
F5B .247(3) .0119(10) .6016(6) .139(11) Uani d PD .426(15) A 2 F
F6B .459(3) -.0648(12) .6179(9) .156(11) Uani d PD .426(15) A 2 F
C11A .1596(7) .2925(3) .4884(3) .0296(13) Uani d . 1 . . C
C12A .0583(7) .3067(4) .4261(3) .0376(15) Uani d . 1 . . C
H12A .0059 .2653 .3907 .045 Uiso calc R 1 . . H
C13A .0488(8) .3918(4) .4257(3) .0427(16) Uani d . 1 . . C
H13A -.0124 .4166 .3908 .051 Uiso calc R 1 . . H
C14A .1463(7) .4330(4) .4862(3) .0391(15) Uani d . 1 . . C
H14A .1646 .4903 .4987 .047 Uiso calc R 1 . . H
C15A .2119(7) .3735(3) .5249(3) .0346(14) Uani d . 1 . . C
H15A .2801 .3849 .5683 .042 Uiso calc R 1 . . H
N21A .0364(6) .1774(3) .5437(2) .0351(12) Uani d . 1 . . N
C22A .0690(7) .1807(3) .6116(3) .0335(14) Uani d . 1 . . C
C23A -.0488(8) .1528(3) .6470(3) .0413(16) Uani d . 1 . . C
H23A -.0242 .1550 .6945 .050 Uiso calc R 1 . . H
C24A -.2035(8) .1215(4) .6100(4) .0493(18) Uani d . 1 . . C
H24A -.2886 .1024 .6323 .059 Uiso calc R 1 . . H
C25A -.2359(9) .1178(4) .5416(4) .0500(17) Uani d . 1 . . C
H25A -.3420 .0951 .5166 .060 Uiso calc R 1 . . H
C26A -.1144(8) .1470(4) .5091(3) .0438(16) Uani d . 1 . . C
H26A -.1380 .1455 .4617 .053 Uiso calc R 1 . . H
N31A .3179(6) .2280(3) .5846(2) .0298(11) Uani d . 1 . . N
C32A .2423(7) .2136(3) .6365(3) .0307(14) Uani d . 1 . . C
C33A .3343(8) .2334(4) .7017(3) .0398(15) Uani d . 1 . . C
H33A .2835 .2212 .7382 .048 Uiso calc R 1 . . H
N34A .4885(6) .2681(3) .7145(2) .0398(13) Uani d . 1 . . N
C35A .5593(7) .2835(3) .6616(3) .0307(14) Uani d . 1 . . C
C36A .4736(7) .2616(3) .5956(3) .0329(14) Uani d . 1 . . C
H36A .5270 .2708 .5589 .039 Uiso calc R 1 . . H
N41A .7790(6) .3530(3) .6229(2) .0397(13) Uani d . 1 . . N
C42A .7280(7) .3277(3) .6764(3) .0344(14) Uani d . 1 . . C
C43A .8261(8) .3424(4) .7401(3) .0470(17) Uani d . 1 . . C
H43A .7878 .3231 .7770 .056 Uiso calc R 1 . . H
C44A .9801(9) .3856(4) .7490(3) .0554(19) Uani d . 1 . . C
H44A 1.0496 .3966 .7922 .066 Uiso calc R 1 . . H
C45A 1.0324(8) .4127(4) .6945(3) .0512(18) Uani d . 1 . . C
H45A 1.1378 .4429 .6994 .061 Uiso calc R 1 . . H
C46A .9284(8) .3951(4) .6330(3) .0461(17) Uani d . 1 . . C
H46A .9648 .4138 .5955 .055 Uiso calc R 1 . . H
C51A .4953(9) .2996(4) .4055(4) .060(2) Uani d . 1 . . C
H51A .5242 .2466 .4138 .072 Uiso calc R 1 . . H
C52A .3851(10) .3186(5) .3490(4) .068(2) Uani d . 1 . . C
H52A .3266 .2801 .3126 .081 Uiso calc R 1 . . H
C53A .3766(9) .4022(5) .3552(3) .060(2) Uani d . 1 . . C
H53A .3115 .4309 .3240 .072 Uiso calc R 1 . . H
C54A .4806(8) .4372(4) .4156(3) .0530(18) Uani d . 1 . . C
H54A .4983 .4939 .4321 .064 Uiso calc R 1 . . H
C55A .5548(8) .3744(5) .4478(3) .0537(18) Uani d . 1 . . C
H55A .6300 .3809 .4897 .064 Uiso calc R 1 . . H
N1 .8618(9) .8301(4) .7497(4) .087(2) Uani d . 1 . . N
C2 .8844(9) .8976(5) .7471(4) .058(2) Uani d . 1 . . C
C3 .9114(11) .9821(4) .7446(5) .106(3) Uani d . 1 . . C
H3A .8055 1.0055 .7268 .160 Uiso d R 1 . . H
H3B .9570 1.0121 .7895 .160 Uiso d R 1 . . H
H3C .9934 .9886 .7151 .160 Uiso d R 1 . . 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'
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
_geom_angle_publ_flag
C1 B1 N21 109.5(4) y
C1 B1 N31 112.0(4) y
C1 B1 C11 118.5(5) y
N21 B1 N31 93.4(4) y
C11 B1 N31 109.8(4) y
C11 B1 N21 110.9(4) y
N21 C22 C32 108.4(4) y
N31 C32 C22 110.1(4) y
C1A B1A N21A 109.5(5) y
C1A B1A N31A 113.5(5) y
C1A B1A C11A 119.6(5) y
N21A B1A N31A 94.1(4) y
C11A B1A N21A 110.2(5) y
C11A B1A N31A 106.8(5) y
N21A C22A C32A 108.7(5) y
N31A C32A C22A 110.0(5) y
F1 P1 F6 179.2(2) ?
F1 P1 F2 90.4(2) ?
F6 P1 F2 89.8(2) ?
F1 P1 F5 90.8(2) ?
F6 P1 F5 89.9(2) ?
F2 P1 F5 89.4(2) ?
F1 P1 F3 89.8(2) ?
F6 P1 F3 89.4(2) ?
F2 P1 F3 90.8(2) ?
F5 P1 F3 179.3(2) ?
F1 P1 F4 89.9(2) ?
F6 P1 F4 89.95(19) ?
F2 P1 F4 179.6(2) ?
F5 P1 F4 90.26(19) ?
F3 P1 F4 89.5(2) ?
C54 Fe1 C12 120.3(2) ?
C54 Fe1 C13 102.3(2) ?
C12 Fe1 C13 40.7(2) ?
C54 Fe1 C55 40.7(2) ?
C12 Fe1 C55 105.7(2) ?
C13 Fe1 C55 117.5(2) ?
C54 Fe1 C53 40.9(2) ?
C12 Fe1 C53 157.1(2) ?
C13 Fe1 C53 120.7(2) ?
C55 Fe1 C53 68.4(2) ?
C54 Fe1 C14 117.6(2) ?
C12 Fe1 C14 67.9(2) ?
C13 Fe1 C14 40.2(2) ?
C55 Fe1 C14 152.4(2) ?
C53 Fe1 C14 106.5(2) ?
C54 Fe1 C52 68.4(2) ?
C12 Fe1 C52 159.9(2) ?
C13 Fe1 C52 159.3(2) ?
C55 Fe1 C52 68.1(2) ?
C53 Fe1 C52 40.4(2) ?
C14 Fe1 C52 126.5(2) ?
C54 Fe1 C51 68.1(2) ?
C12 Fe1 C51 123.2(2) ?
C13 Fe1 C51 155.3(2) ?
C55 Fe1 C51 40.6(2) ?
C53 Fe1 C51 67.6(2) ?
C14 Fe1 C51 164.5(2) ?
C52 Fe1 C51 39.9(2) ?
C54 Fe1 C15 155.3(2) ?
C12 Fe1 C15 67.6(2) ?
C13 Fe1 C15 67.7(2) ?
C55 Fe1 C15 164.0(2) ?
C53 Fe1 C15 123.5(2) ?
C14 Fe1 C15 40.45(19) ?
C52 Fe1 C15 112.8(2) ?
C51 Fe1 C15 129.8(2) ?
C54 Fe1 C11 159.0(2) ?
C12 Fe1 C11 40.80(19) ?
C13 Fe1 C11 68.7(2) ?
C55 Fe1 C11 125.3(2) ?
C53 Fe1 C11 160.0(2) ?
C14 Fe1 C11 68.4(2) ?
C52 Fe1 C11 126.1(2) ?
C51 Fe1 C11 111.9(2) ?
C15 Fe1 C11 40.26(19) ?
C15 C11 C12 105.7(5) ?
C15 C11 B1 128.7(5) ?
C12 C11 B1 125.6(5) ?
C15 C11 Fe1 69.2(3) ?
C12 C11 Fe1 67.8(3) ?
B1 C11 Fe1 128.4(4) yes
C13 C12 C11 109.2(5) ?
C13 C12 Fe1 69.8(3) ?
C11 C12 Fe1 71.4(3) ?
C14 C13 C12 107.9(5) ?
C14 C13 Fe1 70.2(3) ?
C12 C13 Fe1 69.4(3) ?
C13 C14 C15 108.1(5) ?
C13 C14 Fe1 69.6(3) ?
C15 C14 Fe1 70.4(3) ?
C14 C15 C11 109.2(5) ?
C14 C15 Fe1 69.2(3) ?
C11 C15 Fe1 70.6(3) ?
C26 N21 C22 120.0(5) ?
C26 N21 B1 126.1(4) ?
C22 N21 B1 113.8(4) ?
N21 C22 C23 121.8(5) ?
C23 C22 C32 129.8(5) ?
C22 C23 C24 118.0(5) ?
C23 C24 C25 120.6(5) ?
C24 C25 C26 119.4(5) ?
N21 C26 C25 120.2(5) ?
C36 N31 C32 119.8(4) ?
C36 N31 B1 126.0(4) ?
C32 N31 B1 114.2(4) ?
N31 C32 C33 119.6(5) ?
C33 C32 C22 130.2(5) ?
N34 C33 C32 121.5(5) ?
C33 N34 C35 117.8(4) ?
N34 C35 C36 122.0(5) ?
N34 C35 C42 117.8(5) ?
C36 C35 C42 120.2(5) ?
N31 C36 C35 119.3(5) ?
C46 N41 C42 116.0(5) ?
N41 C42 C43 123.7(5) ?
N41 C42 C35 114.5(5) ?
C43 C42 C35 121.8(5) ?
C42 C43 C44 118.3(6) ?
C45 C44 C43 119.4(5) ?
C44 C45 C46 118.0(5) ?
N41 C46 C45 124.5(6) ?
C52 C51 C55 108.6(5) ?
C52 C51 Fe1 70.0(3) ?
C55 C51 Fe1 69.1(3) ?
C51 C52 C53 108.0(5) ?
C51 C52 Fe1 70.1(3) ?
C53 C52 Fe1 69.3(3) ?
C52 C53 C54 108.0(5) ?
C52 C53 Fe1 70.3(3) ?
C54 C53 Fe1 69.1(3) ?
C55 C54 C53 107.9(5) ?
C55 C54 Fe1 70.0(3) ?
C53 C54 Fe1 70.0(3) ?
C54 C55 C51 107.5(5) ?
C54 C55 Fe1 69.3(3) ?
C51 C55 Fe1 70.3(3) ?
C14A Fe1A C52A 152.2(3) ?
C14A Fe1A C53A 117.6(3) ?
C52A Fe1A C53A 39.7(3) ?
C14A Fe1A C54A 106.0(3) ?
C52A Fe1A C54A 67.2(3) ?
C53A Fe1A C54A 40.2(3) ?
C14A Fe1A C13A 40.6(2) ?
C52A Fe1A C13A 118.2(3) ?
C53A Fe1A C13A 103.5(3) ?
C54A Fe1A C13A 121.4(3) ?
C14A Fe1A C12A 68.5(2) ?
C52A Fe1A C12A 107.2(3) ?
C53A Fe1A C12A 121.9(3) ?
C54A Fe1A C12A 158.0(3) ?
C13A Fe1A C12A 40.7(2) ?
C14A Fe1A C15A 40.7(2) ?
C52A Fe1A C15A 165.1(3) ?
C53A Fe1A C15A 154.9(3) ?
C54A Fe1A C15A 122.7(3) ?
C13A Fe1A C15A 68.0(2) ?
C12A Fe1A C15A 67.9(2) ?
C14A Fe1A C55A 125.3(3) ?
C52A Fe1A C55A 68.0(3) ?
C53A Fe1A C55A 68.1(3) ?
C54A Fe1A C55A 40.4(2) ?
C13A Fe1A C55A 159.6(3) ?
C12A Fe1A C55A 159.5(3) ?
C15A Fe1A C55A 111.3(3) ?
C14A Fe1A C51A 164.1(3) ?
C52A Fe1A C51A 40.5(3) ?
C53A Fe1A C51A 67.7(3) ?
C54A Fe1A C51A 67.7(3) ?
C13A Fe1A C51A 155.3(3) ?
C12A Fe1A C51A 122.9(3) ?
C15A Fe1A C51A 129.3(3) ?
C55A Fe1A C51A 40.6(3) ?
C14A Fe1A C11A 69.5(2) ?
C52A Fe1A C11A 126.2(3) ?
C53A Fe1A C11A 160.1(3) ?
C54A Fe1A C11A 159.2(3) ?
C13A Fe1A C11A 69.1(2) ?
C12A Fe1A C11A 40.9(2) ?
C15A Fe1A C11A 41.0(2) ?
C55A Fe1A C11A 124.7(2) ?
C51A Fe1A C11A 110.9(2) ?
F3B P1A F1A 122.8(11) ?
F3B P1A F4A 100.6(11) ?
F1A P1A F4A 95.8(10) ?
F3B P1A F6B 97.1(9) ?
F1A P1A F6B 138.3(10) ?
F4A P1A F6B 62.4(11) ?
F3B P1A F2B 98.4(12) ?
F1A P1A F2B 89.9(11) ?
F4A P1A F2B 152.9(12) ?
F6B P1A F2B 96.4(10) ?
F3B P1A F3A 34.4(9) ?
F1A P1A F3A 92.0(8) ?
F4A P1A F3A 90.0(7) ?
F6B P1A F3A 120.9(8) ?
F2B P1A F3A 116.3(13) ?
F3B P1A F5A 136.9(11) ?
F1A P1A F5A 94.7(8) ?
F4A P1A F5A 95.4(7) ?
F6B P1A F5A 56.3(8) ?
F2B P1A F5A 57.7(11) ?
F3A P1A F5A 171.0(7) ?
F3B P1A F1B 94.5(10) ?
F1A P1A F1B 29.1(8) ?
F4A P1A F1B 110.1(11) ?
F6B P1A F1B 167.1(10) ?
F2B P1A F1B 87.3(9) ?
F3A P1A F1B 67.5(8) ?
F5A P1A F1B 117.0(9) ?
F3B P1A F4B 89.9(10) ?
F1A P1A F4B 82.7(11) ?
F4A P1A F4B 25.1(10) ?
F6B P1A F4B 86.0(10) ?
F2B P1A F4B 170.9(12) ?
F3A P1A F4B 69.2(9) ?
F5A P1A F4B 117.6(9) ?
F1B P1A F4B 88.6(10) ?
F3B P1A F6A 54.7(9) ?
F1A P1A F6A 175.2(9) ?
F4A P1A F6A 88.8(9) ?
F6B P1A F6A 45.6(7) ?
F2B P1A F6A 86.7(10) ?
F3A P1A F6A 86.6(6) ?
F5A P1A F6A 86.2(7) ?
F1B P1A F6A 147.2(8) ?
F4B P1A F6A 101.1(10) ?
F3B P1A F2A 74.1(10) ?
F1A P1A F2A 90.2(8) ?
F4A P1A F2A 173.6(10) ?
F6B P1A F2A 114.2(12) ?
F2B P1A F2A 28.8(11) ?
F3A P1A F2A 87.5(6) ?
F5A P1A F2A 86.4(6) ?
F1B P1A F2A 74.3(9) ?
F4B P1A F2A 155.3(9) ?
F6A P1A F2A 85.2(7) ?
F3B P1A F5B 172.2(12) ?
F1A P1A F5B 53.4(7) ?
F4A P1A F5B 74.0(11) ?
F6B P1A F5B 85.4(9) ?
F2B P1A F5B 88.5(11) ?
F3A P1A F5B 138.6(9) ?
F5A P1A F5B 50.2(7) ?
F1B P1A F5B 82.3(6) ?
F4B P1A F5B 82.9(10) ?
F6A P1A F5B 129.7(8) ?
F2A P1A F5B 111.6(9) ?
C12A C11A C15A 104.3(5) ?
C12A C11A B1A 127.7(5) ?
C15A C11A B1A 127.8(5) ?
C12A C11A Fe1A 67.9(3) ?
C15A C11A Fe1A 67.9(3) ?
B1A C11A Fe1A 130.9(4) yes
C13A C12A C11A 109.9(5) ?
C13A C12A Fe1A 69.7(4) ?
C11A C12A Fe1A 71.2(3) ?
C14A C13A C12A 108.0(5) ?
C14A C13A Fe1A 69.0(3) ?
C12A C13A Fe1A 69.7(3) ?
C13A C14A C15A 107.9(5) ?
C13A C14A Fe1A 70.4(3) ?
C15A C14A Fe1A 70.4(3) ?
C14A C15A C11A 109.9(5) ?
C14A C15A Fe1A 68.9(3) ?
C11A C15A Fe1A 71.1(3) ?
C26A N21A C22A 119.6(5) ?
C26A N21A B1A 126.5(5) ?
C22A N21A B1A 113.8(5) ?
N21A C22A C23A 122.3(6) ?
C23A C22A C32A 128.9(6) ?
C24A C23A C22A 116.8(6) ?
C25A C24A C23A 120.8(6) ?
C24A C25A C26A 119.8(6) ?
N21A C26A C25A 120.5(6) ?
C36A N31A C32A 120.5(5) ?
C36A N31A B1A 125.9(5) ?
C32A N31A B1A 113.4(5) ?
N31A C32A C33A 118.3(5) ?
C33A C32A C22A 131.7(5) ?
N34A C33A C32A 122.7(5) ?
C33A N34A C35A 117.6(5) ?
N34A C35A C36A 121.2(5) ?
N34A C35A C42A 117.4(5) ?
C36A C35A C42A 121.3(5) ?
N31A C36A C35A 119.6(5) ?
C46A N41A C42A 117.8(5) ?
N41A C42A C43A 122.4(6) ?
N41A C42A C35A 114.5(5) ?
C43A C42A C35A 123.1(5) ?
C44A C43A C42A 118.7(6) ?
C43A C44A C45A 119.3(6) ?
C46A C45A C44A 118.4(6) ?
N41A C46A C45A 123.5(6) ?
C52A C51A C55A 107.3(6) ?
C52A C51A Fe1A 69.1(4) ?
C55A C51A Fe1A 69.7(4) ?
C53A C52A C51A 109.0(7) ?
C53A C52A Fe1A 70.2(4) ?
C51A C52A Fe1A 70.4(4) ?
C52A C53A C54A 108.1(7) ?
C52A C53A Fe1A 70.1(4) ?
C54A C53A Fe1A 70.0(4) ?
C53A C54A C55A 108.8(6) ?
C53A C54A Fe1A 69.8(4) ?
C55A C54A Fe1A 70.3(4) ?
C54A C55A C51A 106.9(6) ?
C54A C55A Fe1A 69.3(4) ?
C51A C55A Fe1A 69.7(4) ?
N1 C2 C3 179.1(10) ?
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 F1 . 1.584(4) ?
P1 F6 . 1.586(3) ?
P1 F2 . 1.593(4) ?
P1 F5 . 1.593(4) ?
P1 F3 . 1.596(4) ?
P1 F4 . 1.596(3) ?
Fe1 C54 . 2.032(5) ?
Fe1 C12 . 2.036(5) ?
Fe1 C13 . 2.041(5) ?
Fe1 C55 . 2.042(6) ?
Fe1 C53 . 2.045(5) ?
Fe1 C14 . 2.049(6) ?
Fe1 C52 . 2.059(5) ?
Fe1 C51 . 2.060(6) ?
Fe1 C15 . 2.064(5) ?
Fe1 C11 . 2.083(5) ?
B1 C1 . 1.590(8) y
B1 C11 . 1.592(8) y
B1 N21 . 1.622(7) y
B1 N31 . 1.598(7) y
C11 C15 . 1.427(7) ?
C11 C12 . 1.436(7) ?
C12 C13 . 1.418(7) ?
C13 C14 . 1.404(7) ?
C14 C15 . 1.422(7) ?
N21 C26 . 1.354(6) ?
N21 C22 . 1.357(6) ?
C22 C23 . 1.377(7) ?
C22 C32 . 1.452(7) ?
C23 C24 . 1.379(7) ?
C24 C25 . 1.380(8) ?
C25 C26 . 1.381(7) ?
N31 C36 . 1.331(6) ?
N31 C32 . 1.343(6) ?
C32 C33 . 1.393(7) ?
C33 N34 . 1.325(6) ?
N34 C35 . 1.341(6) ?
C35 C36 . 1.388(7) ?
C35 C42 . 1.485(7) ?
N41 C46 . 1.333(7) ?
N41 C42 . 1.351(7) ?
C42 C43 . 1.371(7) ?
C43 C44 . 1.383(8) ?
C44 C45 . 1.370(8) ?
C45 C46 . 1.379(8) ?
C51 C52 . 1.406(8) ?
C51 C55 . 1.423(7) ?
C52 C53 . 1.417(7) ?
C53 C54 . 1.424(8) ?
C54 C55 . 1.417(8) ?
Fe1A C14A . 2.027(6) ?
Fe1A C52A . 2.034(6) ?
Fe1A C53A . 2.035(6) ?
Fe1A C54A . 2.037(6) ?
Fe1A C13A . 2.044(6) ?
Fe1A C12A . 2.045(6) ?
Fe1A C15A . 2.047(5) ?
Fe1A C55A . 2.050(7) ?
Fe1A C51A . 2.051(6) ?
Fe1A C11A . 2.090(5) ?
B1A C1A . 1.588(8) y
B1A C11A . 1.572(8) y
B1A N21A . 1.604(8) y
B1A N31A . 1.606(7) y
P1A F3B . 1.483(11) ?
P1A F1A . 1.495(9) ?
P1A F4A . 1.523(10) ?
P1A F6B . 1.526(10) ?
P1A F2B . 1.539(11) ?
P1A F3A . 1.548(8) ?
P1A F5A . 1.564(8) ?
P1A F1B . 1.574(9) ?
P1A F4B . 1.599(11) ?
P1A F6A . 1.613(8) ?
P1A F2A . 1.611(9) ?
P1A F5B . 1.670(10) ?
C11A C12A . 1.445(7) ?
C11A C15A . 1.449(7) ?
C12A C13A . 1.420(8) ?
C13A C14A . 1.412(8) ?
C14A C15A . 1.418(7) ?
N21A C26A . 1.335(7) ?
N21A C22A . 1.358(7) ?
C22A C23A . 1.385(8) ?
C22A C32A . 1.455(8) ?
C23A C24A . 1.381(8) ?
C24A C25A . 1.366(8) ?
C25A C26A . 1.377(8) ?
N31A C36A . 1.319(7) ?
N31A C32A . 1.348(6) ?
C32A C33A . 1.395(7) ?
C33A N34A . 1.314(7) ?
N34A C35A . 1.350(7) ?
C35A C36A . 1.394(7) ?
C35A C42A . 1.479(8) ?
N41A C46A . 1.335(7) ?
N41A C42A . 1.342(7) ?
C42A C43A . 1.386(8) ?
C43A C44A . 1.377(8) ?
C44A C45A . 1.379(8) ?
C45A C46A . 1.372(8) ?
C51A C52A . 1.415(10) ?
C51A C55A . 1.422(9) ?
C52A C53A . 1.382(9) ?
C53A C54A . 1.401(9) ?
C54A C55A . 1.413(9) ?
N1 C2 . 1.141(8) ?
C2 C3 . 1.424(10) ?
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 C11 C15 -147.7(5) ?
N31 B1 C11 C15 -17.4(7) ?
N21 B1 C11 C15 84.5(6) yes
C1 B1 C11 C12 33.9(7) ?
N31 B1 C11 C12 164.3(5) ?
N21 B1 C11 C12 -93.9(6) ?
C1 B1 C11 Fe1 -54.7(6) yes
N31 B1 C11 Fe1 75.7(6) ?
N21 B1 C11 Fe1 177.5(3) ?
C54 Fe1 C11 C15 -147.9(6) ?
C12 Fe1 C11 C15 -117.8(4) ?
C13 Fe1 C11 C15 -80.3(3) ?
C55 Fe1 C11 C15 170.4(3) ?
C53 Fe1 C11 C15 41.8(8) ?
C14 Fe1 C11 C15 -37.0(3) ?
C52 Fe1 C11 C15 83.2(4) ?
C51 Fe1 C11 C15 126.3(3) ?
C54 Fe1 C11 C12 -30.1(8) ?
C13 Fe1 C11 C12 37.5(3) ?
C55 Fe1 C11 C12 -71.8(4) ?
C53 Fe1 C11 C12 159.6(6) ?
C14 Fe1 C11 C12 80.8(3) ?
C52 Fe1 C11 C12 -159.0(3) ?
C51 Fe1 C11 C12 -115.9(3) ?
C15 Fe1 C11 C12 117.8(4) ?
C54 Fe1 C11 B1 88.6(7) ?
C12 Fe1 C11 B1 118.7(6) ?
C13 Fe1 C11 B1 156.2(5) ?
C55 Fe1 C11 B1 46.9(5) ?
C53 Fe1 C11 B1 -81.7(8) ?
C14 Fe1 C11 B1 -160.5(5) ?
C52 Fe1 C11 B1 -40.3(6) ?
C51 Fe1 C11 B1 2.8(5) ?
C15 Fe1 C11 B1 -123.5(6) ?
C15 C11 C12 C13 -.7(6) ?
B1 C11 C12 C13 178.0(5) ?
Fe1 C11 C12 C13 -59.8(4) ?
C15 C11 C12 Fe1 59.1(3) ?
B1 C11 C12 Fe1 -122.2(5) ?
C54 Fe1 C12 C13 -72.5(4) ?
C55 Fe1 C12 C13 -114.1(3) ?
C53 Fe1 C12 C13 -42.6(7) ?
C14 Fe1 C12 C13 37.5(3) ?
C52 Fe1 C12 C13 176.8(6) ?
C51 Fe1 C12 C13 -154.8(3) ?
C15 Fe1 C12 C13 81.4(3) ?
C11 Fe1 C12 C13 119.5(5) ?
C54 Fe1 C12 C11 168.0(3) ?
C13 Fe1 C12 C11 -119.5(5) ?
C55 Fe1 C12 C11 126.4(3) ?
C53 Fe1 C12 C11 -162.2(5) ?
C14 Fe1 C12 C11 -82.0(3) ?
C52 Fe1 C12 C11 57.3(8) ?
C51 Fe1 C12 C11 85.7(4) ?
C15 Fe1 C12 C11 -38.2(3) ?
C11 C12 C13 C14 .9(6) ?
Fe1 C12 C13 C14 -59.9(4) ?
C11 C12 C13 Fe1 60.8(4) ?
C54 Fe1 C13 C14 -118.5(3) ?
C12 Fe1 C13 C14 119.0(4) ?
C55 Fe1 C13 C14 -158.9(3) ?
C53 Fe1 C13 C14 -78.9(4) ?
C52 Fe1 C13 C14 -58.0(7) ?
C51 Fe1 C13 C14 177.7(5) ?
C15 Fe1 C13 C14 37.8(3) ?
C11 Fe1 C13 C14 81.3(3) ?
C54 Fe1 C13 C12 122.6(3) ?
C55 Fe1 C13 C12 82.1(4) ?
C53 Fe1 C13 C12 162.1(3) ?
C14 Fe1 C13 C12 -119.0(5) ?
C52 Fe1 C13 C12 -176.9(6) ?
C51 Fe1 C13 C12 58.7(6) ?
C15 Fe1 C13 C12 -81.1(3) ?
C11 Fe1 C13 C12 -37.6(3) ?
C12 C13 C14 C15 -.7(6) ?
Fe1 C13 C14 C15 -60.1(4) ?
C12 C13 C14 Fe1 59.4(4) ?
C54 Fe1 C14 C13 75.7(4) ?
C12 Fe1 C14 C13 -38.0(3) ?
C55 Fe1 C14 C13 43.7(6) ?
C53 Fe1 C14 C13 118.4(3) ?
C52 Fe1 C14 C13 158.2(3) ?
C51 Fe1 C14 C13 -176.4(7) ?
C15 Fe1 C14 C13 -118.9(4) ?
C11 Fe1 C14 C13 -82.1(3) ?
C54 Fe1 C14 C15 -165.4(3) ?
C12 Fe1 C14 C15 80.9(3) ?
C13 Fe1 C14 C15 118.9(4) ?
C55 Fe1 C14 C15 162.6(4) ?
C53 Fe1 C14 C15 -122.7(3) ?
C52 Fe1 C14 C15 -82.9(4) ?
C51 Fe1 C14 C15 -57.4(9) ?
C11 Fe1 C14 C15 36.8(3) ?
C13 C14 C15 C11 .2(6) ?
Fe1 C14 C15 C11 -59.4(4) ?
C13 C14 C15 Fe1 59.6(4) ?
C12 C11 C15 C14 .3(6) ?
B1 C11 C15 C14 -178.3(5) ?
Fe1 C11 C15 C14 58.6(4) ?
C12 C11 C15 Fe1 -58.3(3) ?
B1 C11 C15 Fe1 123.1(5) ?
C54 Fe1 C15 C14 32.5(7) ?
C12 Fe1 C15 C14 -81.8(3) ?
C13 Fe1 C15 C14 -37.6(3) ?
C55 Fe1 C15 C14 -149.9(7) ?
C53 Fe1 C15 C14 75.5(4) ?
C52 Fe1 C15 C14 120.0(3) ?
C51 Fe1 C15 C14 162.9(3) ?
C11 Fe1 C15 C14 -120.4(4) ?
C54 Fe1 C15 C11 152.9(5) ?
C12 Fe1 C15 C11 38.7(3) ?
C13 Fe1 C15 C11 82.8(3) ?
C55 Fe1 C15 C11 -29.5(9) ?
C53 Fe1 C15 C11 -164.1(3) ?
C14 Fe1 C15 C11 120.4(4) ?
C52 Fe1 C15 C11 -119.5(3) ?
C51 Fe1 C15 C11 -76.6(4) ?
C1 B1 N21 C26 -62.7(6) ?
C11 B1 N21 C26 69.9(6) ?
N31 B1 N21 C26 -177.4(4) ?
C1 B1 N21 C22 114.8(5) ?
C11 B1 N21 C22 -112.7(5) ?
N31 B1 N21 C22 .0(5) ?
C26 N21 C22 C23 -.3(8) ?
B1 N21 C22 C23 -177.9(5) ?
C26 N21 C22 C32 177.5(4) ?
B1 N21 C22 C32 -.1(6) ?
N21 C22 C23 C24 .6(8) ?
C32 C22 C23 C24 -176.6(5) ?
C22 C23 C24 C25 -.4(8) ?
C23 C24 C25 C26 -.2(9) ?
C22 N21 C26 C25 -.3(8) ?
B1 N21 C26 C25 176.9(5) ?
C24 C25 C26 N21 .6(8) ?
C1 B1 N31 C36 66.2(6) ?
C11 B1 N31 C36 -67.6(6) ?
N21 B1 N31 C36 178.8(5) ?
C1 B1 N31 C32 -112.5(5) ?
C11 B1 N31 C32 113.7(5) ?
N21 B1 N31 C32 .1(5) ?
C36 N31 C32 C33 -.8(7) ?
B1 N31 C32 C33 178.0(5) ?
C36 N31 C32 C22 -178.9(4) ?
B1 N31 C32 C22 -.2(6) ?
N21 C22 C32 N31 .2(6) ?
C23 C22 C32 N31 177.7(5) ?
N21 C22 C32 C33 -177.7(5) ?
C23 C22 C32 C33 -.2(9) ?
N31 C32 C33 N34 .4(8) ?
C22 C32 C33 N34 178.1(5) ?
C32 C33 N34 C35 .0(8) ?
C33 N34 C35 C36 .0(8) ?
C33 N34 C35 C42 -177.8(5) ?
C32 N31 C36 C35 .8(7) ?
B1 N31 C36 C35 -177.8(5) ?
N34 C35 C36 N31 -.5(8) ?
C42 C35 C36 N31 177.3(5) ?
C46 N41 C42 C43 .3(9) ?
C46 N41 C42 C35 -178.9(5) ?
N34 C35 C42 N41 -174.3(5) ?
C36 C35 C42 N41 7.9(8) ?
N34 C35 C42 C43 6.6(8) ?
C36 C35 C42 C43 -171.3(5) ?
N41 C42 C43 C44 -.9(9) ?
C35 C42 C43 C44 178.1(5) ?
C42 C43 C44 C45 .6(9) ?
C43 C44 C45 C46 .3(10) ?
C42 N41 C46 C45 .7(10) ?
C44 C45 C46 N41 -1.0(11) ?
C54 Fe1 C51 C52 82.0(4) ?
C12 Fe1 C51 C52 -165.2(3) ?
C13 Fe1 C51 C52 153.0(5) ?
C55 Fe1 C51 C52 120.2(5) ?
C53 Fe1 C51 C52 37.7(3) ?
C14 Fe1 C51 C52 -32.6(10) ?
C15 Fe1 C51 C52 -78.0(4) ?
C11 Fe1 C51 C52 -120.6(3) ?
C54 Fe1 C51 C55 -38.2(3) ?
C12 Fe1 C51 C55 74.6(4) ?
C13 Fe1 C51 C55 32.8(7) ?
C53 Fe1 C51 C55 -82.5(4) ?
C14 Fe1 C51 C55 -152.8(8) ?
C52 Fe1 C51 C55 -120.2(5) ?
C15 Fe1 C51 C55 161.9(3) ?
C11 Fe1 C51 C55 119.2(4) ?
C55 C51 C52 C53 -.7(6) ?
Fe1 C51 C52 C53 -59.1(4) ?
C55 C51 C52 Fe1 58.4(4) ?
C54 Fe1 C52 C51 -81.3(4) ?
C12 Fe1 C52 C51 38.3(8) ?
C13 Fe1 C52 C51 -147.5(6) ?
C55 Fe1 C52 C51 -37.3(3) ?
C53 Fe1 C52 C51 -119.2(5) ?
C14 Fe1 C52 C51 169.7(3) ?
C15 Fe1 C52 C51 125.4(3) ?
C11 Fe1 C52 C51 81.2(4) ?
C54 Fe1 C52 C53 37.9(3) ?
C12 Fe1 C52 C53 157.5(6) ?
C13 Fe1 C52 C53 -28.3(8) ?
C55 Fe1 C52 C53 81.9(4) ?
C14 Fe1 C52 C53 -71.1(4) ?
C51 Fe1 C52 C53 119.2(5) ?
C15 Fe1 C52 C53 -115.4(4) ?
C11 Fe1 C52 C53 -159.5(3) ?
C51 C52 C53 C54 .6(6) ?
Fe1 C52 C53 C54 -59.0(4) ?
C51 C52 C53 Fe1 59.6(4) ?
C54 Fe1 C53 C52 -119.2(5) ?
C12 Fe1 C53 C52 -160.3(5) ?
C13 Fe1 C53 C52 168.8(3) ?
C55 Fe1 C53 C52 -81.2(4) ?
C14 Fe1 C53 C52 127.5(4) ?
C51 Fe1 C53 C52 -37.3(3) ?
C15 Fe1 C53 C52 86.5(4) ?
C11 Fe1 C53 C52 55.5(8) ?
C12 Fe1 C53 C54 -41.1(7) ?
C13 Fe1 C53 C54 -72.0(4) ?
C55 Fe1 C53 C54 38.0(3) ?
C14 Fe1 C53 C54 -113.3(4) ?
C52 Fe1 C53 C54 119.2(5) ?
C51 Fe1 C53 C54 82.0(4) ?
C15 Fe1 C53 C54 -154.2(3) ?
C11 Fe1 C53 C54 174.7(6) ?
C52 C53 C54 C55 -.3(6) ?
Fe1 C53 C54 C55 -60.1(4) ?
C52 C53 C54 Fe1 59.8(4) ?
C12 Fe1 C54 C55 -78.6(4) ?
C13 Fe1 C54 C55 -118.1(4) ?
C53 Fe1 C54 C55 118.6(5) ?
C14 Fe1 C54 C55 -157.9(3) ?
C52 Fe1 C54 C55 81.2(4) ?
C51 Fe1 C54 C55 38.1(3) ?
C15 Fe1 C54 C55 179.0(5) ?
C11 Fe1 C54 C55 -56.3(8) ?
C12 Fe1 C54 C53 162.8(3) ?
C13 Fe1 C54 C53 123.2(4) ?
C55 Fe1 C54 C53 -118.6(5) ?
C14 Fe1 C54 C53 83.5(4) ?
C52 Fe1 C54 C53 -37.5(3) ?
C51 Fe1 C54 C53 -80.6(4) ?
C15 Fe1 C54 C53 60.3(7) ?
C11 Fe1 C54 C53 -174.9(5) ?
C53 C54 C55 C51 -.1(6) ?
Fe1 C54 C55 C51 -60.2(4) ?
C53 C54 C55 Fe1 60.1(4) ?
C52 C51 C55 C54 .5(6) ?
Fe1 C51 C55 C54 59.5(4) ?
C52 C51 C55 Fe1 -59.0(4) ?
C12 Fe1 C55 C54 118.4(4) ?
C13 Fe1 C55 C54 76.3(4) ?
C53 Fe1 C55 C54 -38.2(3) ?
C14 Fe1 C55 C54 46.2(7) ?
C52 Fe1 C55 C54 -81.8(4) ?
C51 Fe1 C55 C54 -118.5(5) ?
C15 Fe1 C55 C54 -178.5(7) ?
C11 Fe1 C55 C54 158.6(3) ?
C54 Fe1 C55 C51 118.5(5) ?
C12 Fe1 C55 C51 -123.1(4) ?
C13 Fe1 C55 C51 -165.2(3) ?
C53 Fe1 C55 C51 80.3(4) ?
C14 Fe1 C55 C51 164.7(5) ?
C52 Fe1 C55 C51 36.7(3) ?
C15 Fe1 C55 C51 -60.0(9) ?
C11 Fe1 C55 C51 -82.9(4) ?
C1A B1A C11A C12A 48.1(8) ?
N21A B1A C11A C12A -80.1(7) ?
N31A B1A C11A C12A 178.8(5) ?
C1A B1A C11A C15A -136.6(6) ?
N21A B1A C11A C15A 95.1(6) yes
N31A B1A C11A C15A -6.0(8) ?
C1A B1A C11A Fe1A -44.2(8) yes
N21A B1A C11A Fe1A -172.4(4) ?
N31A B1A C11A Fe1A 86.5(5) ?
C14A Fe1A C11A C12A 80.4(3) ?
C52A Fe1A C11A C12A -73.4(5) ?
C53A Fe1A C11A C12A -34.6(9) ?
C54A Fe1A C11A C12A 161.5(7) ?
C13A Fe1A C11A C12A 36.9(3) ?
C15A Fe1A C11A C12A 116.9(5) ?
C55A Fe1A C11A C12A -160.2(4) ?
C51A Fe1A C11A C12A -116.6(4) ?
C14A Fe1A C11A C15A -36.5(3) ?
C52A Fe1A C11A C15A 169.7(4) ?
C53A Fe1A C11A C15A -151.5(8) ?
C54A Fe1A C11A C15A 44.5(8) ?
C13A Fe1A C11A C15A -80.1(3) ?
C12A Fe1A C11A C15A -116.9(5) ?
C55A Fe1A C11A C15A 82.9(4) ?
C51A Fe1A C11A C15A 126.4(4) ?
C14A Fe1A C11A B1A -158.2(6) ?
C52A Fe1A C11A B1A 48.0(6) ?
C53A Fe1A C11A B1A 86.9(9) ?
C54A Fe1A C11A B1A -77.1(9) ?
C13A Fe1A C11A B1A 158.3(6) ?
C12A Fe1A C11A B1A 121.4(6) ?
C15A Fe1A C11A B1A -121.6(6) ?
C55A Fe1A C11A B1A -38.7(6) ?
C51A Fe1A C11A B1A 4.8(6) ?
C15A C11A C12A C13A -.6(6) ?
B1A C11A C12A C13A 175.5(5) ?
Fe1A C11A C12A C13A -59.1(4) ?
C15A C11A C12A Fe1A 58.5(4) ?
B1A C11A C12A Fe1A -125.4(6) ?
C14A Fe1A C12A C13A 37.5(3) ?
C52A Fe1A C12A C13A -113.4(4) ?
C53A Fe1A C12A C13A -72.5(4) ?
C54A Fe1A C12A C13A -41.9(8) ?
C15A Fe1A C12A C13A 81.5(4) ?
C55A Fe1A C12A C13A 173.4(6) ?
C51A Fe1A C12A C13A -155.1(4) ?
C11A Fe1A C12A C13A 120.6(5) ?
C14A Fe1A C12A C11A -83.2(3) ?
C52A Fe1A C12A C11A 126.0(4) ?
C53A Fe1A C12A C11A 166.9(4) ?
C54A Fe1A C12A C11A -162.5(6) ?
C13A Fe1A C12A C11A -120.6(5) ?
C15A Fe1A C12A C11A -39.1(3) ?
C55A Fe1A C12A C11A 52.8(8) ?
C51A Fe1A C12A C11A 84.3(4) ?
C11A C12A C13A C14A 1.5(7) ?
Fe1A C12A C13A C14A -58.6(4) ?
C11A C12A C13A Fe1A 60.1(4) ?
C52A Fe1A C13A C14A -156.6(4) ?
C53A Fe1A C13A C14A -116.8(4) ?
C54A Fe1A C13A C14A -77.5(4) ?
C12A Fe1A C13A C14A 119.6(5) ?
C15A Fe1A C13A C14A 38.3(3) ?
C55A Fe1A C13A C14A -53.8(8) ?
C51A Fe1A C13A C14A 177.3(6) ?
C11A Fe1A C13A C14A 82.5(4) ?
C14A Fe1A C13A C12A -119.6(5) ?
C52A Fe1A C13A C12A 83.8(4) ?
C53A Fe1A C13A C12A 123.6(4) ?
C54A Fe1A C13A C12A 162.9(3) ?
C15A Fe1A C13A C12A -81.3(3) ?
C55A Fe1A C13A C12A -173.4(6) ?
C51A Fe1A C13A C12A 57.7(7) ?
C11A Fe1A C13A C12A -37.1(3) ?
C12A C13A C14A C15A -1.7(7) ?
Fe1A C13A C14A C15A -60.7(4) ?
C12A C13A C14A Fe1A 59.0(4) ?
C52A Fe1A C14A C13A 48.7(7) ?
C53A Fe1A C14A C13A 78.2(4) ?
C54A Fe1A C14A C13A 120.0(4) ?
C12A Fe1A C14A C13A -37.5(3) ?
C15A Fe1A C14A C13A -118.2(5) ?
C55A Fe1A C14A C13A 159.9(4) ?
C51A Fe1A C14A C13A -175.8(9) ?
C11A Fe1A C14A C13A -81.4(4) ?
C52A Fe1A C14A C15A 166.9(6) ?
C53A Fe1A C14A C15A -163.6(4) ?
C54A Fe1A C14A C15A -121.8(4) ?
C13A Fe1A C14A C15A 118.2(5) ?
C12A Fe1A C14A C15A 80.7(4) ?
C55A Fe1A C14A C15A -81.9(4) ?
C51A Fe1A C14A C15A -57.6(11) ?
C11A Fe1A C14A C15A 36.8(3) ?
C13A C14A C15A C11A 1.3(6) ?
Fe1A C14A C15A C11A -59.4(4) ?
C13A C14A C15A Fe1A 60.7(4) ?
C12A C11A C15A C14A -.4(6) ?
B1A C11A C15A C14A -176.6(5) ?
Fe1A C11A C15A C14A 58.0(4) ?
C12A C11A C15A Fe1A -58.5(4) ?
B1A C11A C15A Fe1A 125.4(6) ?
C52A Fe1A C15A C14A -155.7(10) ?
C53A Fe1A C15A C14A 36.3(8) ?
C54A Fe1A C15A C14A 75.9(4) ?
C13A Fe1A C15A C14A -38.2(3) ?
C12A Fe1A C15A C14A -82.2(4) ?
C55A Fe1A C15A C14A 119.9(4) ?
C51A Fe1A C15A C14A 162.6(4) ?
C11A Fe1A C15A C14A -121.3(5) ?
C14A Fe1A C15A C11A 121.3(5) ?
C52A Fe1A C15A C11A -34.4(12) ?
C53A Fe1A C15A C11A 157.5(6) ?
C54A Fe1A C15A C11A -162.8(4) ?
C13A Fe1A C15A C11A 83.1(4) ?
C12A Fe1A C15A C11A 39.0(3) ?
C55A Fe1A C15A C11A -118.9(4) ?
C51A Fe1A C15A C11A -76.1(4) ?
C11A B1A N21A C26A 73.7(7) ?
C1A B1A N21A C26A -59.9(7) ?
N31A B1A N21A C26A -176.7(5) ?
C11A B1A N21A C22A -109.2(5) ?
C1A B1A N21A C22A 117.2(5) ?
N31A B1A N21A C22A .5(5) ?
C26A N21A C22A C23A .5(8) ?
B1A N21A C22A C23A -176.8(5) ?
C26A N21A C22A C32A 178.2(5) ?
B1A N21A C22A C32A .9(6) ?
N21A C22A C23A C24A -.5(8) ?
C32A C22A C23A C24A -177.6(5) ?
C22A C23A C24A C25A .9(9) ?
C23A C24A C25A C26A -1.4(10) ?
C22A N21A C26A C25A -1.0(8) ?
B1A N21A C26A C25A 176.0(5) ?
C24A C25A C26A N21A 1.4(9) ?
C11A B1A N31A C36A -63.2(6) ?
C1A B1A N31A C36A 70.8(7) ?
N21A B1A N31A C36A -175.8(5) ?
C11A B1A N31A C32A 110.8(5) ?
C1A B1A N31A C32A -115.2(5) ?
N21A B1A N31A C32A -1.8(5) ?
C36A N31A C32A C33A -1.6(8) ?
B1A N31A C32A C33A -175.9(5) ?
C36A N31A C32A C22A 176.8(5) ?
B1A N31A C32A C22A 2.5(6) ?
N21A C22A C32A N31A -2.1(6) ?
C23A C22A C32A N31A 175.4(5) ?
N21A C22A C32A C33A 176.1(6) ?
C23A C22A C32A C33A -6.5(10) ?
N31A C32A C33A N34A 2.7(9) ?
C22A C32A C33A N34A -175.3(6) ?
C32A C33A N34A C35A -1.2(9) ?
C33A N34A C35A C36A -1.5(8) ?
C33A N34A C35A C42A 175.9(5) ?
C32A N31A C36A C35A -1.0(8) ?
B1A N31A C36A C35A 172.6(5) ?
N34A C35A C36A N31A 2.6(8) ?
C42A C35A C36A N31A -174.7(5) ?
C46A N41A C42A C43A -1.2(9) ?
C46A N41A C42A C35A 178.4(5) ?
N34A C35A C42A N41A -169.4(5) ?
C36A C35A C42A N41A 8.1(8) ?
N34A C35A C42A C43A 10.2(8) ?
C36A C35A C42A C43A -172.3(6) ?
N41A C42A C43A C44A .9(9) ?
C35A C42A C43A C44A -178.7(6) ?
C42A C43A C44A C45A -.1(10) ?
C43A C44A C45A C46A -.3(10) ?
C42A N41A C46A C45A .7(9) ?
C44A C45A C46A N41A .0(10) ?
C14A Fe1A C51A C52A -149.8(9) ?
C53A Fe1A C51A C52A -36.9(4) ?
C54A Fe1A C51A C52A -80.5(5) ?
C13A Fe1A C51A C52A 36.6(8) ?
C12A Fe1A C51A C52A 77.6(5) ?
C15A Fe1A C51A C52A 164.8(4) ?
C55A Fe1A C51A C52A -118.7(6) ?
C11A Fe1A C51A C52A 121.8(4) ?
C14A Fe1A C51A C55A -31.1(12) ?
C52A Fe1A C51A C55A 118.7(6) ?
C53A Fe1A C51A C55A 81.9(4) ?
C54A Fe1A C51A C55A 38.2(4) ?
C13A Fe1A C51A C55A 155.4(6) ?
C12A Fe1A C51A C55A -163.6(4) ?
C15A Fe1A C51A C55A -76.5(5) ?
C11A Fe1A C51A C55A -119.4(4) ?
C55A C51A C52A C53A .4(8) ?
Fe1A C51A C52A C53A 59.8(5) ?
C55A C51A C52A Fe1A -59.4(4) ?
C14A Fe1A C52A C53A 43.1(8) ?
C54A Fe1A C52A C53A -37.8(4) ?
C13A Fe1A C52A C53A 76.8(5) ?
C12A Fe1A C52A C53A 119.5(5) ?
C15A Fe1A C52A C53A -172.1(9) ?
C55A Fe1A C52A C53A -81.7(5) ?
C51A Fe1A C52A C53A -119.7(7) ?
C11A Fe1A C52A C53A 160.5(4) ?
C14A Fe1A C52A C51A 162.8(5) ?
C53A Fe1A C52A C51A 119.7(7) ?
C54A Fe1A C52A C51A 81.8(5) ?
C13A Fe1A C52A C51A -163.5(4) ?
C12A Fe1A C52A C51A -120.9(4) ?
C15A Fe1A C52A C51A -52.5(13) ?
C55A Fe1A C52A C51A 37.9(4) ?
C11A Fe1A C52A C51A -79.8(5) ?
C51A C52A C53A C54A .0(8) ?
Fe1A C52A C53A C54A 59.9(4) ?
C51A C52A C53A Fe1A -59.9(5) ?
C14A Fe1A C53A C52A -158.9(5) ?
C54A Fe1A C53A C52A 118.9(7) ?
C13A Fe1A C53A C52A -118.0(5) ?
C12A Fe1A C53A C52A -78.3(5) ?
C15A Fe1A C53A C52A 175.2(6) ?
C55A Fe1A C53A C52A 81.6(5) ?
C51A Fe1A C53A C52A 37.6(5) ?
C11A Fe1A C53A C52A -52.3(10) ?
C14A Fe1A C53A C54A 82.1(5) ?
C52A Fe1A C53A C54A -118.9(7) ?
C13A Fe1A C53A C54A 123.1(4) ?
C12A Fe1A C53A C54A 162.8(4) ?
C15A Fe1A C53A C54A 56.3(8) ?
C55A Fe1A C53A C54A -37.4(4) ?
C51A Fe1A C53A C54A -81.3(5) ?
C11A Fe1A C53A C54A -171.3(7) ?
C52A C53A C54A C55A -.3(7) ?
Fe1A C53A C54A C55A 59.6(4) ?
C52A C53A C54A Fe1A -60.0(5) ?
C14A Fe1A C54A C53A -114.1(5) ?
C52A Fe1A C54A C53A 37.4(4) ?
C13A Fe1A C54A C53A -72.7(5) ?
C12A Fe1A C54A C53A -42.1(9) ?
C15A Fe1A C54A C53A -155.2(4) ?
C55A Fe1A C54A C53A 119.8(6) ?
C51A Fe1A C54A C53A 81.4(5) ?
C11A Fe1A C54A C53A 171.6(6) ?
C14A Fe1A C54A C55A 126.2(4) ?
C52A Fe1A C54A C55A -82.4(5) ?
C53A Fe1A C54A C55A -119.8(6) ?
C13A Fe1A C54A C55A 167.5(4) ?
C12A Fe1A C54A C55A -161.8(6) ?
C15A Fe1A C54A C55A 85.0(4) ?
C51A Fe1A C54A C55A -38.3(4) ?
C11A Fe1A C54A C55A 51.9(9) ?
C53A C54A C55A C51A .5(7) ?
Fe1A C54A C55A C51A 59.9(4) ?
C53A C54A C55A Fe1A -59.4(4) ?
C52A C51A C55A C54A -.6(7) ?
Fe1A C51A C55A C54A -59.6(4) ?
C52A C51A C55A Fe1A 59.1(4) ?
C14A Fe1A C55A C54A -71.9(5) ?
C52A Fe1A C55A C54A 80.1(4) ?
C53A Fe1A C55A C54A 37.2(4) ?
C13A Fe1A C55A C54A -31.9(9) ?
C12A Fe1A C55A C54A 160.5(6) ?
C15A Fe1A C55A C54A -115.8(4) ?
C51A Fe1A C55A C54A 118.1(6) ?
C11A Fe1A C55A C54A -160.1(4) ?
C14A Fe1A C55A C51A 170.0(4) ?
C52A Fe1A C55A C51A -37.9(4) ?
C53A Fe1A C55A C51A -80.9(5) ?
C54A Fe1A C55A C51A -118.1(6) ?
C13A Fe1A C55A C51A -150.0(7) ?
C12A Fe1A C55A C51A 42.4(9) ?
C15A Fe1A C55A C51A 126.1(4) ?
C11A Fe1A C55A C51A 81.8(5) ?
