#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006587.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_7006587
loop_
_publ_author_name
'Drahonovský, Dusan'
'Knof, Ulrich'
'Jungo, Laurence'
'Belser, Thomas'
'Neels, Antonia'
'Labat, Gaël Charles'
'Stoeckli-Evans, Helen'
'von Zelewsky, Alex'
_publ_section_title
;
 Stereoselectivity in the formation of tris-diimine complexes of
 Fe(II), Ru(II), and Os(II) with a C2-symmetric chiral derivative of
 2,2'-bipyridine.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1444
_journal_page_last               1454
_journal_paper_doi               10.1039/b512116g
_journal_year                    2006
_chemical_formula_sum            'C76.75 H82.75 Cl14.25 F12 Fe N6 P2'
_chemical_formula_weight         1940.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                103.645(10)
_cell_angle_beta                 109.925(10)
_cell_angle_gamma                110.641(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6777(10)
_cell_length_b                   15.3081(14)
_cell_length_c                   15.8171(14)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     2274.8(5)
_computing_cell_refinement       'CELL (Stoe & Cie Company, Germany)'
_computing_data_collection       'EXPOSE (Stoe & Cie Company, Germany)'
_computing_data_reduction        'XRED (Stoe & Cie Company, Germany)'
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Phi oscillation 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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17894
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         14809
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1038P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                11284
_reflns_number_total             14809
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b512116g.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1038P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.1038P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2274.8(3)
_cod_original_formula_sum        'C72 H78 Fe N6, 2(P F6), 4.75(C H Cl3)'
_cod_database_code               7006587
loop_
_symmetry_equiv_pos_as_xyz
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.52153(5) 0.52415(4) 0.19034(4) 0.02134(15) Uani 1 d . . .
C2 C 0.3544(5) 0.6183(3) 0.1996(3) 0.0270(10) Uani 1 d . . .
C3 C 0.3117(5) 0.6846(4) 0.2377(3) 0.0323(11) Uani 1 d . . .
H3 H 0.2451 0.6958 0.1948 0.039 Uiso 1 calc R . .
C4 C 0.3664(6) 0.7346(4) 0.3387(4) 0.0348(12) Uani 1 d . . .
C5 C 0.3334(7) 0.8144(5) 0.3867(4) 0.0526(16) Uani 1 d . . .
H5 H 0.2740 0.8365 0.3525 0.063 Uiso 1 calc R . .
C6 C 0.4096(7) 0.8528(5) 0.4970(5) 0.0531(16) Uani 1 d . . .
H6 H 0.3908 0.9034 0.5337 0.064 Uiso 1 calc R . .
C7 C 0.5676(7) 0.8823(5) 0.5361(4) 0.0519(16) Uani 1 d . . .
C8 C 0.5149(6) 0.7652(4) 0.5080(4) 0.0407(13) Uani 1 d . . .
H8 H 0.5769 0.7460 0.5508 0.049 Uiso 1 calc R . .
C9 C 0.4609(5) 0.7116(4) 0.3989(3) 0.0313(11) Uani 1 d . . .
C10 C 0.5014(5) 0.6473(3) 0.3566(3) 0.0288(11) Uani 1 d . . .
H10 H 0.5667 0.6342 0.3983 0.035 Uiso 1 calc R . .
C11 C 0.3902(7) 0.7599(6) 0.5252(5) 0.0568(17) Uani 1 d . . .
H11A H 0.4075 0.7746 0.5935 0.068 Uiso 1 calc R . .
H11B H 0.3028 0.6977 0.4791 0.068 Uiso 1 calc R . .
C12 C 0.6437(8) 0.9337(5) 0.4857(6) 0.070(2) Uani 1 d . . .
H12A H 0.7335 0.9361 0.5082 0.105 Uiso 1 calc R . .
H12B H 0.6557 1.0026 0.5019 0.105 Uiso 1 calc R . .
H12C H 0.5902 0.8951 0.4151 0.105 Uiso 1 calc R . .
C13 C 0.6479(10) 0.9446(7) 0.6475(5) 0.088(3) Uani 1 d . . .
H13A H 0.7411 0.9532 0.6717 0.132 Uiso 1 calc R . .
H13B H 0.6018 0.9090 0.6791 0.132 Uiso 1 calc R . .
H13C H 0.6516 1.0110 0.6623 0.132 Uiso 1 calc R . .
C2' C 0.3045(5) 0.5619(3) 0.0941(3) 0.0235(9) Uani 1 d . . .
C3' C 0.1820(5) 0.5480(3) 0.0196(3) 0.0284(10) Uani 1 d . . .
H3' H 0.1287 0.5764 0.0354 0.034 Uiso 1 calc R . .
C4' C 0.1425(5) 0.4916(4) -0.0773(3) 0.0290(10) Uani 1 d . . .
C5' C 0.0064(5) 0.4662(4) -0.1617(3) 0.0347(12) Uani 1 d . . .
H5' H -0.0562 0.4890 -0.1549 0.042 Uiso 1 calc R . .
C6' C -0.0132(6) 0.3979(4) -0.2590(4) 0.0352(12) Uani 1 d . . .
H6' H -0.0980 0.3791 -0.3183 0.042 Uiso 1 calc R . .
C7' C 0.0173(6) 0.3071(4) -0.2496(4) 0.0394(13) Uani 1 d . . .
C8' C 0.1731(6) 0.3870(4) -0.2036(3) 0.0353(11) Uani 1 d . . .
H8' H 0.2347 0.3616 -0.2176 0.042 Uiso 1 calc R . .
C9' C 0.2216(5) 0.4509(4) -0.0984(4) 0.0310(12) Uani 1 d . . .
C10' C 0.3399(5) 0.4659(3) -0.0208(3) 0.0261(10) Uani 1 d . . .
H10' H 0.3941 0.4379 -0.0357 0.031 Uiso 1 calc R . .
C11' C 0.1233(6) 0.4445(5) -0.2647(4) 0.0418(13) Uani 1 d . . .
H11C H 0.1766 0.5190 -0.2308 0.050 Uiso 1 calc R . .
H11D H 0.1131 0.4210 -0.3314 0.050 Uiso 1 calc R . .
C13' C -0.0324(8) 0.2271(5) -0.3502(4) 0.062(2) Uani 1 d . . .
H13D H 0.0004 0.1781 -0.3421 0.093 Uiso 1 calc R . .
H13E H 0.0036 0.2601 -0.3876 0.093 Uiso 1 calc R . .
H13F H -0.1327 0.1922 -0.3851 0.093 Uiso 1 calc R . .
C12' C -0.0310(6) 0.2548(4) -0.1886(4) 0.0488(15) Uani 1 d . . .
H12D H 0.0077 0.2090 -0.1799 0.073 Uiso 1 calc R . .
H12E H -0.1311 0.2162 -0.2222 0.073 Uiso 1 calc R . .
H12F H -0.0003 0.3059 -0.1249 0.073 Uiso 1 calc R . .
C22 C 0.4485(5) 0.3656(3) 0.2550(3) 0.0286(10) Uani 1 d . . .
C23 C 0.3757(6) 0.2711(4) 0.2531(4) 0.0375(12) Uani 1 d . . .
H23 H 0.4168 0.2520 0.3028 0.045 Uiso 1 calc R . .
C24 C 0.2432(5) 0.2048(3) 0.1788(4) 0.0342(12) Uani 1 d . . .
C25 C 0.1608(6) 0.0947(4) 0.1646(4) 0.0481(15) Uani 1 d . . .
H25 H 0.1941 0.0629 0.2039 0.058 Uiso 1 calc R . .
C26 C 0.0163(6) 0.0439(4) 0.0771(4) 0.0502(17) Uani 1 d . . .
H26 H -0.0452 -0.0266 0.0651 0.060 Uiso 1 calc R . .
C27 C 0.0235(8) 0.0589(4) -0.0168(4) 0.056(2) Uani 1 d . . .
C28 C 0.0342(6) 0.1670(4) 0.0326(4) 0.0485(16) Uani 1 d . . .
H28 H -0.0103 0.1935 -0.0126 0.058 Uiso 1 calc R . .
C29 C 0.1822(5) 0.2385(3) 0.1098(4) 0.0308(11) Uani 1 d . . .
C30 C 0.2601(5) 0.3331(3) 0.1144(3) 0.0280(10) Uani 1 d . . .
H30 H 0.2195 0.3548 0.0670 0.034 Uiso 1 calc R . .
C31 C -0.0463(6) 0.1182(5) 0.0847(5) 0.0564(18) Uani 1 d . . .
H31A H -0.0147 0.1637 0.1522 0.068 Uiso 1 calc R . .
H31B H -0.1472 0.0851 0.0461 0.068 Uiso 1 calc R . .
C32 C 0.1386(11) 0.0577(5) -0.0375(6) 0.079(3) Uani 1 d . . .
H32A H 0.1412 0.0846 -0.0869 0.118 Uiso 1 calc R . .
H32B H 0.1237 -0.0118 -0.0613 0.118 Uiso 1 calc R . .
H32C H 0.2258 0.0996 0.0225 0.118 Uiso 1 calc R . .
C33 C -0.1142(10) -0.0102(5) -0.1090(5) 0.099(4) Uani 1 d . . .
H33A H -0.1258 0.0236 -0.1537 0.148 Uiso 1 calc R . .
H33B H -0.1886 -0.0248 -0.0915 0.148 Uiso 1 calc R . .
H33C H -0.1160 -0.0735 -0.1408 0.148 Uiso 1 calc R . .
C22' C 0.5903(5) 0.4418(3) 0.3300(3) 0.0284(10) Uani 1 d . . .
C23' C 0.6609(6) 0.4350(4) 0.4179(4) 0.0409(13) Uani 1 d . . .
H23' H 0.6204 0.3769 0.4293 0.049 Uiso 1 calc R . .
C24' C 0.7903(6) 0.5140(4) 0.4874(4) 0.0406(13) Uani 1 d . . .
C25' C 0.8673(6) 0.5178(5) 0.5876(4) 0.062(2) Uani 1 d . . .
H25' H 0.8350 0.4676 0.6105 0.074 Uiso 1 calc R . .
C26' C 1.0056(6) 0.6154(5) 0.6462(5) 0.0578(19) Uani 1 d . . .
H26' H 1.0635 0.6232 0.7129 0.069 Uiso 1 calc R . .
C27' C 0.9887(7) 0.7124(5) 0.6419(4) 0.0550(18) Uani 1 d . . .
C28' C 0.9920(5) 0.6782(4) 0.5419(4) 0.0457(15) Uani 1 d . . .
H28' H 1.0368 0.7336 0.5237 0.055 Uiso 1 calc R . .
C29' C 0.8514(5) 0.5959(4) 0.4656(4) 0.0337(12) Uani 1 d . . .
C30' C 0.7749(5) 0.5955(3) 0.3755(4) 0.0307(11) Uani 1 d . . .
H30' H 0.8165 0.6498 0.3599 0.037 Uiso 1 calc R . .
C31' C 1.0785(6) 0.6282(6) 0.5833(5) 0.0590(19) Uani 1 d . . .
H31C H 1.0575 0.5639 0.5351 0.071 Uiso 1 calc R . .
H31D H 1.1784 0.6745 0.6207 0.071 Uiso 1 calc R . .
C32' C 0.8624(8) 0.7181(6) 0.6427(5) 0.070(2) Uani 1 d . . .
H32D H 0.8488 0.7670 0.6166 0.105 Uiso 1 calc R . .
H32E H 0.8756 0.7396 0.7096 0.105 Uiso 1 calc R . .
H32F H 0.7818 0.6514 0.6024 0.105 Uiso 1 calc R . .
C33' C 1.1173(8) 0.8123(5) 0.7198(6) 0.078(3) Uani 1 d . . .
H33D H 1.1134 0.8687 0.7034 0.117 Uiso 1 calc R . .
H33E H 1.1995 0.8089 0.7217 0.117 Uiso 1 calc R . .
H33F H 1.1205 0.8226 0.7836 0.117 Uiso 1 calc R . .
C42 C 0.6943(5) 0.5213(3) 0.1022(3) 0.0282(10) Uani 1 d . . .
C43 C 0.7439(5) 0.4856(4) 0.0410(4) 0.0336(11) Uani 1 d . . .
H43 H 0.8159 0.5320 0.0351 0.040 Uiso 1 calc R . .
C44 C 0.6873(6) 0.3815(4) -0.0116(4) 0.0359(11) Uani 1 d . . .
C45 C 0.7277(7) 0.3368(4) -0.0855(5) 0.0531(16) Uani 1 d . . .
H45 H 0.7943 0.3751 -0.1010 0.064 Uiso 1 calc R . .
C46 C 0.6438(7) 0.2191(4) -0.1319(5) 0.0533(17) Uani 1 d . . .
H46 H 0.6658 0.1837 -0.1802 0.064 Uiso 1 calc R . .
C47 C 0.4888(7) 0.1815(5) -0.1644(5) 0.0534(17) Uani 1 d . . .
C48 C 0.5251(6) 0.2026(4) -0.0543(4) 0.0415(13) Uani 1 d . . .
H48 H 0.4555 0.1557 -0.0419 0.050 Uiso 1 calc R . .
C49 C 0.5851(5) 0.3148(4) 0.0037(4) 0.0317(11) Uani 1 d . . .
C50 C 0.5399(5) 0.3553(3) 0.0649(3) 0.0299(11) Uani 1 d . . .
H50 H 0.4701 0.3101 0.0735 0.036 Uiso 1 calc R . .
C51 C 0.6522(8) 0.1833(5) -0.0464(5) 0.0572(17) Uani 1 d . . .
H51A H 0.7372 0.2285 0.0158 0.069 Uiso 1 calc R . .
H51B H 0.6315 0.1117 -0.0638 0.069 Uiso 1 calc R . .
C52 C 0.4188(8) 0.2385(6) -0.2118(5) 0.068(2) Uani 1 d . . .
H52A H 0.3217 0.2062 -0.2280 0.101 Uiso 1 calc R . .
H52B H 0.4270 0.2359 -0.2712 0.101 Uiso 1 calc R . .
H52C H 0.4635 0.3091 -0.1659 0.101 Uiso 1 calc R . .
C53 C 0.4014(10) 0.0675(6) -0.2304(6) 0.084(3) Uani 1 d . . .
H53A H 0.3059 0.0459 -0.2441 0.126 Uiso 1 calc R . .
H53B H 0.4360 0.0295 -0.1973 0.126 Uiso 1 calc R . .
H53C H 0.4068 0.0548 -0.2916 0.126 Uiso 1 calc R . .
C42' C 0.7465(5) 0.6298(3) 0.1598(3) 0.0259(10) Uani 1 d . . .
C43' C 0.8682(5) 0.7091(3) 0.1756(3) 0.0302(10) Uani 1 d . . .
H43' H 0.9210 0.6953 0.1461 0.036 Uiso 1 calc R . .
C44' C 0.9106(5) 0.8090(3) 0.2356(3) 0.0273(10) Uani 1 d . . .
C45' C 1.0477(5) 0.8988(4) 0.2658(4) 0.0321(11) Uani 1 d . . .
H45' H 1.1134 0.8947 0.2458 0.038 Uiso 1 calc R . .
C46' C 1.0637(5) 0.9958(3) 0.3326(4) 0.0327(11) Uani 1 d . . .
H46' H 1.1497 1.0584 0.3536 0.039 Uiso 1 calc R . .
C47' C 1.0287(6) 0.9812(4) 0.4182(4) 0.0408(13) Uani 1 d . . .
C48' C 0.8732(5) 0.9345(3) 0.3386(4) 0.0362(12) Uani 1 d . . .
H48' H 0.8097 0.9471 0.3621 0.043 Uiso 1 calc R . .
C49' C 0.8243(5) 0.8264(3) 0.2728(4) 0.0302(11) Uani 1 d . . .
C50' C 0.7065(5) 0.7447(3) 0.2542(3) 0.0268(10) Uani 1 d . . .
H50' H 0.6499 0.7580 0.2799 0.032 Uiso 1 calc R . .
C51' C 0.9295(6) 1.0027(4) 0.2876(4) 0.0427(14) Uani 1 d . . .
H51C H 0.8794 0.9703 0.2156 0.051 Uiso 1 calc R . .
H51D H 0.9405 1.0717 0.3125 0.051 Uiso 1 calc R . .
C52' C 1.0733(7) 0.9155(5) 0.4649(4) 0.0509(15) Uani 1 d . . .
H52D H 1.0280 0.9004 0.5047 0.076 Uiso 1 calc R . .
H52E H 1.1727 0.9517 0.5060 0.076 Uiso 1 calc R . .
H52F H 1.0477 0.8523 0.4138 0.076 Uiso 1 calc R . .
C53' C 1.0736(7) 1.0831(5) 0.4993(5) 0.0599(18) Uani 1 d . . .
H53D H 1.0262 1.0702 0.5384 0.090 Uiso 1 calc R . .
H53E H 1.0503 1.1270 0.4695 0.090 Uiso 1 calc R . .
H53F H 1.1727 1.1163 0.5413 0.090 Uiso 1 calc R . .
C14 C 0.4553(11) 0.8285(7) -0.0153(8) 0.095(3) Uani 1 d . . .
H14 H 0.3776 0.8309 -0.0045 0.114 Uiso 1 calc R . .
C15 C 1.0118(9) 0.4541(7) 0.2793(7) 0.089(3) Uani 1 d . . .
H15 H 1.0855 0.4628 0.3401 0.107 Uiso 1 calc R . .
C16 C 0.3029(9) 0.3826(6) 0.4848(6) 0.078(2) Uani 1 d . . .
H16 H 0.3657 0.3523 0.4991 0.094 Uiso 0.50 calc PR A 1
H16A H 0.3627 0.3587 0.5227 0.094 Uiso 0.50 d PR A 2
C17 C -0.3570(10) -0.3990(7) -0.1897(8) 0.092(3) Uani 1 d . . .
H17 H -0.2602 -0.3542 -0.1375 0.110 Uiso 1 calc R . .
C18 C 0.5657(19) 0.0910(12) 0.2835(9) 0.112(6) Uani 0.75 d P B 1
H18 H 0.5339 0.1182 0.3290 0.135 Uiso 0.75 calc PR B 1
Cl1 Cl 0.5226(5) 0.7726(4) 0.0579(3) 0.1815(19) Uani 1 d . . .
Cl2 Cl 0.5657(8) 0.9479(4) 0.0130(5) 0.270(4) Uani 1 d . . .
Cl3 Cl 0.3862(5) 0.7502(4) -0.1351(3) 0.188(2) Uani 1 d . . .
Cl4 Cl 0.8578(4) 0.3640(3) 0.2595(3) 0.1531(14) Uani 1 d . . .
Cl5 Cl 1.0161(3) 0.5712(2) 0.2947(2) 0.1042(8) Uani 1 d . . .
Cl6 Cl 1.0484(4) 0.4157(2) 0.1818(3) 0.1328(12) Uani 1 d . . .
Cl7 Cl 0.3775(15) 0.4827(8) 0.4476(11) 0.081(2) Uani 0.50 d P C 1
Cl8 Cl 0.154(2) 0.2926(11) 0.3837(13) 0.244(10) Uani 0.50 d P C 1
Cl9 Cl 0.2677(19) 0.4047(11) 0.5764(11) 0.156(7) Uani 0.50 d P C 1
Cl7A Cl 0.390(2) 0.4797(13) 0.4681(15) 0.156(8) Uani 0.50 d P C 2
Cl8A Cl 0.1621(8) 0.2799(4) 0.3764(5) 0.0757(18) Uani 0.50 d P C 2
Cl9A Cl 0.245(3) 0.4421(16) 0.5597(17) 0.211(11) Uani 0.50 d P C 2
Cl10 Cl -0.3633(4) -0.5057(2) -0.2654(2) 0.1176(9) Uani 1 d . . .
Cl11 Cl -0.4580(4) -0.4322(3) -0.1343(3) 0.1252(10) Uani 1 d . . .
Cl12 Cl -0.4048(4) -0.3293(2) -0.2577(2) 0.1192(10) Uani 1 d . . .
Cl13 Cl 0.4827(10) -0.0280(4) 0.2372(4) 0.250(5) Uani 0.75 d P B 1
Cl14 Cl 0.5514(5) 0.1487(4) 0.1958(3) 0.1260(14) Uani 0.75 d P B 1
Cl15 Cl 0.7505(5) 0.1384(6) 0.3510(4) 0.179(3) Uani 0.75 d P B 1
P1 P 0.0544(2) -0.24072(12) -0.00388(12) 0.0538(4) Uani 1 d . . .
P2 P 1.52307(17) 1.19653(13) 0.53324(12) 0.0522(4) Uani 1 d . . .
F1 F -0.0593(6) -0.2147(4) 0.0151(4) 0.0874(15) Uani 1 d . . .
F2 F -0.0440(6) -0.3562(3) -0.0290(5) 0.0956(16) Uani 1 d . . .
F3 F 0.1624(6) -0.2709(3) -0.0215(4) 0.0945(16) Uani 1 d . . .
F4 F 0.1519(7) -0.1264(4) 0.0243(5) 0.129(2) Uani 1 d . . .
F5 F 0.1254(7) -0.2279(5) 0.1073(4) 0.111(2) Uani 1 d . . .
F6 F -0.0245(7) -0.2601(6) -0.1137(4) 0.126(2) Uani 1 d . . .
F7 F 1.6152(8) 1.2131(11) 0.6373(7) 0.234(6) Uani 1 d . . .
F8 F 1.4311(7) 1.1800(7) 0.4271(5) 0.154(3) Uani 1 d . . .
F9 F 1.630(2) 1.1711(19) 0.5125(13) 0.107(5) Uiso 0.34 d P D 1
F10 F 1.6183(16) 1.3193(11) 0.5689(11) 0.077(3) Uiso 0.34 d P D 1
F11 F 1.4218(14) 1.2377(12) 0.5653(9) 0.069(3) Uiso 0.33 d P E 1
F12 F 1.4180(17) 1.0815(13) 0.5079(14) 0.086(4) Uiso 0.33 d P D 1
F9A F 1.6393(17) 1.2751(13) 0.5227(12) 0.075(4) Uiso 0.33 d P D 2
F10A F 1.511(3) 1.301(2) 0.546(2) 0.159(8) Uiso 0.34 d P D 2
F11A F 1.4054(15) 1.1161(14) 0.5440(11) 0.075(4) Uiso 0.34 d P D 2
F12A F 1.572(3) 1.115(2) 0.5091(17) 0.127(7) Uiso 0.33 d P D 2
F9B F 1.464(3) 1.0826(17) 0.4560(18) 0.133(7) Uiso 0.33 d P D 3
F10B F 1.6579(16) 1.2363(16) 0.5089(11) 0.079(4) Uiso 0.33 d P F 3
F11B F 1.589(3) 1.2957(19) 0.620(2) 0.145(8) Uiso 0.33 d P D 3
F12B F 1.4007(17) 1.1780(16) 0.5580(11) 0.088(4) Uiso 0.33 d P D 3
N1 N 0.4537(4) 0.6018(3) 0.2593(3) 0.0222(8) Uani 1 d . . .
N1' N 0.3800(4) 0.5188(3) 0.0746(3) 0.0234(9) Uani 1 d . . .
N21 N 0.3925(4) 0.3956(3) 0.1845(3) 0.0254(9) Uani 1 d . . .
N21' N 0.6463(4) 0.5226(3) 0.3104(3) 0.0238(9) Uani 1 d . . .
N41 N 0.5908(4) 0.4569(3) 0.1134(3) 0.0256(9) Uani 1 d . . .
N41' N 0.6666(4) 0.6469(3) 0.2016(3) 0.0240(9) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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'
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
N41' Fe1 N1' 92.41(15) . . ?
N41' Fe1 N41 82.02(17) . . ?
N1' Fe1 N41 93.72(16) . . ?
N41' Fe1 N1 93.19(16) . . ?
N1' Fe1 N1 81.99(16) . . ?
N41 Fe1 N1 173.46(16) . . ?
N41' Fe1 N21 173.21(18) . . ?
N1' Fe1 N21 93.16(15) . . ?
N41 Fe1 N21 93.74(17) . . ?
N1 Fe1 N21 91.44(16) . . ?
N41' Fe1 N21' 93.21(16) . . ?
N1' Fe1 N21' 173.38(18) . . ?
N41 Fe1 N21' 90.52(16) . . ?
N1 Fe1 N21' 94.20(16) . . ?
N21 Fe1 N21' 81.48(16) . . ?
N1 C2 C3 121.6(4) . . ?
N1 C2 C2' 113.2(4) . . ?
C3 C2 C2' 125.2(4) . . ?
C2 C3 C4 120.5(4) . . ?
C3 C4 C9 117.2(5) . . ?
C3 C4 C5 123.9(4) . . ?
C9 C4 C5 118.9(5) . . ?
C6 C5 C4 110.1(5) . . ?
C5 C6 C11 108.8(5) . . ?
C5 C6 C7 112.4(6) . . ?
C11 C6 C7 87.6(5) . . ?
C12 C7 C13 110.2(6) . . ?
C12 C7 C8 119.0(5) . . ?
C13 C7 C8 112.4(6) . . ?
C12 C7 C6 118.0(6) . . ?
C13 C7 C6 110.6(6) . . ?
C8 C7 C6 84.5(5) . . ?
C9 C8 C11 107.5(5) . . ?
C9 C8 C7 109.2(4) . . ?
C11 C8 C7 88.3(5) . . ?
C10 C9 C4 119.3(4) . . ?
C10 C9 C8 125.1(4) . . ?
C4 C9 C8 115.6(5) . . ?
N1 C10 C9 124.0(4) . . ?
C8 C11 C6 85.8(5) . . ?
N1' C2' C3' 122.4(4) . . ?
N1' C2' C2 114.5(4) . . ?
C3' C2' C2 123.0(4) . . ?
C4' C3' C2' 118.3(5) . . ?
C9' C4' C3' 119.7(4) . . ?
C9' C4' C5' 118.3(4) . . ?
C3' C4' C5' 121.8(5) . . ?
C4' C5' C6' 110.0(4) . . ?
C5' C6' C11' 108.2(4) . . ?
C5' C6' C7' 111.6(4) . . ?
C11' C6' C7' 86.9(4) . . ?
C12' C7' C13' 109.5(5) . . ?
C12' C7' C8' 118.8(4) . . ?
C13' C7' C8' 111.5(5) . . ?
C12' C7' C6' 118.3(5) . . ?
C13' C7' C6' 111.3(5) . . ?
C8' C7' C6' 85.6(4) . . ?
C9' C8' C11' 106.4(4) . . ?
C9' C8' C7' 108.5(4) . . ?
C11' C8' C7' 87.0(4) . . ?
C4' C9' C10' 118.8(5) . . ?
C4' C9' C8' 118.3(4) . . ?
C10' C9' C8' 122.8(5) . . ?
N1' C10' C9' 123.0(5) . . ?
C6' C11' C8' 87.0(4) . . ?
N21 C22 C23 121.5(4) . . ?
N21 C22 C22' 113.6(4) . . ?
C23 C22 C22' 124.9(4) . . ?
C24 C23 C22 120.3(4) . . ?
C23 C24 C29 118.1(4) . . ?
C23 C24 C25 123.8(4) . . ?
C29 C24 C25 118.0(4) . . ?
C26 C25 C24 110.0(4) . . ?
C25 C26 C31 109.0(5) . . ?
C25 C26 C27 111.4(5) . . ?
C31 C26 C27 88.5(5) . . ?
C32 C27 C33 109.9(7) . . ?
C32 C27 C26 120.2(6) . . ?
C33 C27 C26 111.7(6) . . ?
C32 C27 C28 117.9(5) . . ?
C33 C27 C28 110.6(7) . . ?
C26 C27 C28 84.3(5) . . ?
C29 C28 C31 107.5(4) . . ?
C29 C28 C27 107.8(5) . . ?
C31 C28 C27 87.8(5) . . ?
C30 C29 C24 119.0(4) . . ?
C30 C29 C28 123.7(4) . . ?
C24 C29 C28 117.2(4) . . ?
N21 C30 C29 122.4(4) . . ?
C26 C31 C28 86.1(5) . . ?
N21' C22' C23' 121.8(4) . . ?
N21' C22' C22 114.5(4) . . ?
C23' C22' C22 123.7(4) . . ?
C24' C23' C22' 119.6(4) . . ?
C23' C24' C29' 118.8(4) . . ?
C23' C24' C25' 123.1(4) . . ?
C29' C24' C25' 118.1(5) . . ?
C24' C25' C26' 109.6(4) . . ?
C31' C26' C25' 109.5(6) . . ?
C31' C26' C27' 88.5(5) . . ?
C25' C26' C27' 111.9(5) . . ?
C32' C27' C33' 108.5(7) . . ?
C32' C27' C28' 119.3(5) . . ?
C33' C27' C28' 112.6(6) . . ?
C32' C27' C26' 119.1(6) . . ?
C33' C27' C26' 112.4(5) . . ?
C28' C27' C26' 83.2(5) . . ?
C29' C28' C31' 108.4(5) . . ?
C29' C28' C27' 108.3(5) . . ?
C31' C28' C27' 88.3(5) . . ?
C24' C29' C30' 117.7(4) . . ?
C24' C29' C28' 116.9(4) . . ?
C30' C29' C28' 125.4(4) . . ?
N21' C30' C29' 124.0(4) . . ?
C26' C31' C28' 86.1(5) . . ?
N41 C42 C43 121.9(4) . . ?
N41 C42 C42' 114.0(4) . . ?
C43 C42 C42' 124.1(4) . . ?
C44 C43 C42 120.1(5) . . ?
C43 C44 C49 117.9(5) . . ?
C43 C44 C45 123.4(5) . . ?
C49 C44 C45 118.7(4) . . ?
C44 C45 C46 110.2(5) . . ?
C47 C46 C45 112.2(5) . . ?
C47 C46 C51 88.0(5) . . ?
C45 C46 C51 107.6(5) . . ?
C53 C47 C46 112.3(6) . . ?
C53 C47 C52 108.3(6) . . ?
C46 C47 C52 119.0(6) . . ?
C53 C47 C48 111.7(6) . . ?
C46 C47 C48 86.9(5) . . ?
C52 C47 C48 117.4(6) . . ?
C49 C48 C47 109.7(4) . . ?
C49 C48 C51 106.1(5) . . ?
C47 C48 C51 86.3(5) . . ?
C50 C49 C44 118.9(4) . . ?
C50 C49 C48 124.1(5) . . ?
C44 C49 C48 116.8(5) . . ?
N41 C50 C49 123.4(4) . . ?
C46 C51 C48 85.4(5) . . ?
N41' C42' C43' 122.1(4) . . ?
N41' C42' C42 113.3(4) . . ?
C43' C42' C42 124.6(5) . . ?
C44' C43' C42' 119.3(5) . . ?
C43' C44' C49' 118.2(4) . . ?
C43' C44' C45' 123.4(5) . . ?
C49' C44' C45' 118.4(4) . . ?
C46' C45' C44' 110.4(4) . . ?
C45' C46' C51' 109.0(4) . . ?
C45' C46' C47' 111.9(4) . . ?
C51' C46' C47' 87.7(4) . . ?
C52' C47' C53' 109.4(5) . . ?
C52' C47' C48' 119.1(4) . . ?
C53' C47' C48' 110.6(5) . . ?
C52' C47' C46' 118.2(5) . . ?
C53' C47' C46' 112.8(4) . . ?
C48' C47' C46' 84.8(4) . . ?
C49' C48' C51' 106.1(4) . . ?
C49' C48' C47' 108.9(4) . . ?
C51' C48' C47' 86.9(4) . . ?
C50' C49' C44' 119.1(4) . . ?
C50' C49' C48' 123.5(5) . . ?
C44' C49' C48' 117.2(4) . . ?
N41' C50' C49' 124.4(5) . . ?
C46' C51' C48' 86.9(4) . . ?
Cl2 C14 Cl3 113.3(7) . . ?
Cl2 C14 Cl1 114.3(7) . . ?
Cl3 C14 Cl1 108.7(6) . . ?
Cl4 C15 Cl5 112.1(6) . . ?
Cl4 C15 Cl6 111.2(6) . . ?
Cl5 C15 Cl6 109.0(5) . . ?
Cl7A C16 Cl9 117.8(10) . . ?
Cl7A C16 Cl8 114.1(11) . . ?
Cl9 C16 Cl8 107.6(11) . . ?
Cl7A C16 Cl8A 114.6(9) . . ?
Cl9 C16 Cl8A 113.1(7) . . ?
Cl8 C16 Cl8A 8.3(10) . . ?
Cl7A C16 Cl9A 99.0(11) . . ?
Cl9 C16 Cl9A 25.8(13) . . ?
Cl8 C16 Cl9A 103.2(12) . . ?
Cl8A C16 Cl9A 111.0(10) . . ?
Cl7A C16 Cl7 8.9(12) . . ?
Cl9 C16 Cl7 121.9(9) . . ?
Cl8 C16 Cl7 105.3(9) . . ?
Cl8A C16 Cl7 106.1(7) . . ?
Cl9A C16 Cl7 100.6(9) . . ?
Cl11 C17 Cl10 111.5(5) . . ?
Cl11 C17 Cl12 111.2(6) . . ?
Cl10 C17 Cl12 110.3(6) . . ?
Cl13 C18 Cl14 114.8(8) . . ?
Cl13 C18 Cl15 112.6(8) . . ?
Cl14 C18 Cl15 103.0(10) . . ?
F6 P1 F4 92.2(4) . . ?
F6 P1 F3 92.5(4) . . ?
F4 P1 F3 90.2(3) . . ?
F6 P1 F2 89.5(4) . . ?
F4 P1 F2 178.1(4) . . ?
F3 P1 F2 90.4(2) . . ?
F6 P1 F5 175.8(4) . . ?
F4 P1 F5 91.7(4) . . ?
F3 P1 F5 89.1(3) . . ?
F2 P1 F5 86.6(3) . . ?
F6 P1 F1 88.5(3) . . ?
F4 P1 F1 92.3(3) . . ?
F3 P1 F1 177.2(3) . . ?
F2 P1 F1 87.0(3) . . ?
F5 P1 F1 89.7(3) . . ?
F11B P2 F7 57.8(11) . . ?
F11B P2 F9 113.0(14) . . ?
F7 P2 F9 81.9(9) . . ?
F11B P2 F8 122.3(13) . . ?
F7 P2 F8 179.2(5) . . ?
F9 P2 F8 97.4(8) . . ?
F11B P2 F9A 73.7(12) . . ?
F7 P2 F9A 95.9(7) . . ?
F9 P2 F9A 58.9(10) . . ?
F8 P2 F9A 83.4(6) . . ?
F11B P2 F12B 80.7(13) . . ?
F7 P2 F12B 89.6(7) . . ?
F9 P2 F12B 155.5(13) . . ?
F8 P2 F12B 91.2(6) . . ?
F9A P2 F12B 145.3(12) . . ?
F11B P2 F12A 132.0(15) . . ?
F7 P2 F12A 79.9(10) . . ?
F9 P2 F12A 32.0(10) . . ?
F8 P2 F12A 99.6(9) . . ?
F9A P2 F12A 90.7(12) . . ?
F12B P2 F12A 123.9(14) . . ?
F11B P2 F11A 106.5(13) . . ?
F7 P2 F11A 83.9(6) . . ?
F9 P2 F11A 120.7(13) . . ?
F8 P2 F11A 96.8(6) . . ?
F9A P2 F11A 179.6(10) . . ?
F12B P2 F11A 35.1(7) . . ?
F12A P2 F11A 88.9(13) . . ?
F11B P2 F12 132.6(14) . . ?
F7 P2 F12 92.5(7) . . ?
F9 P2 F12 95.8(12) . . ?
F8 P2 F12 87.9(7) . . ?
F9A P2 F12 151.6(11) . . ?
F12B P2 F12 61.5(10) . . ?
F12A P2 F12 64.1(13) . . ?
F11A P2 F12 28.1(7) . . ?
F11B P2 F9B 168.8(15) . . ?
F7 P2 F9B 111.1(11) . . ?
F9 P2 F9B 63.8(12) . . ?
F8 P2 F9B 68.8(9) . . ?
F9A P2 F9B 110.9(13) . . ?
F12B P2 F9B 98.7(12) . . ?
F12A P2 F9B 40.0(10) . . ?
F11A P2 F9B 68.8(11) . . ?
F12 P2 F9B 41.1(9) . . ?
F11B P2 F10A 47.2(13) . . ?
F7 P2 F10A 104.9(11) . . ?
F9 P2 F10A 127.8(15) . . ?
F8 P2 F10A 75.3(10) . . ?
F9A P2 F10A 68.9(13) . . ?
F12B P2 F10A 76.5(13) . . ?
F12A P2 F10A 159.4(15) . . ?
F11A P2 F10A 111.5(13) . . ?
F12 P2 F10A 134.4(13) . . ?
F9B P2 F10A 143.7(13) . . ?
F11B P2 F10 39.7(11) . . ?
F7 P2 F10 85.5(7) . . ?
F9 P2 F10 92.8(11) . . ?
F8 P2 F10 94.2(6) . . ?
F9A P2 F10 37.5(7) . . ?
F12B P2 F10 109.5(10) . . ?
F12A P2 F10 124.1(12) . . ?
F11A P2 F10 142.8(10) . . ?
F12 P2 F10 170.9(11) . . ?
F9B P2 F10 147.5(12) . . ?
F10A P2 F10 38.6(10) . . ?
F11B F7 P2 60.3(11) . . ?
F7 F11B P2 61.9(11) . . ?
C10 N1 C2 117.2(4) . . ?
C10 N1 Fe1 127.9(3) . . ?
C2 N1 Fe1 114.6(3) . . ?
C2' N1' C10' 117.6(4) . . ?
C2' N1' Fe1 114.9(3) . . ?
C10' N1' Fe1 126.9(3) . . ?
C30 N21 C22 118.4(4) . . ?
C30 N21 Fe1 126.5(3) . . ?
C22 N21 Fe1 114.9(3) . . ?
C30' N21' C22' 117.9(4) . . ?
C30' N21' Fe1 126.9(3) . . ?
C22' N21' Fe1 115.0(3) . . ?
C50 N41 C42 117.6(4) . . ?
C50 N41 Fe1 127.3(3) . . ?
C42 N41 Fe1 114.9(3) . . ?
C50' N41' C42' 116.8(4) . . ?
C50' N41' Fe1 127.7(4) . . ?
C42' N41' Fe1 115.0(3) . . ?
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 N41' 1.956(4) . ?
Fe1 N1' 1.966(4) . ?
Fe1 N41 1.966(4) . ?
Fe1 N1 1.968(4) . ?
Fe1 N21 1.970(4) . ?
Fe1 N21' 1.972(4) . ?
C2 N1 1.368(6) . ?
C2 C3 1.384(7) . ?
C2 C2' 1.474(6) . ?
C3 C4 1.390(7) . ?
C4 C9 1.401(7) . ?
C4 C5 1.519(7) . ?
C5 C6 1.507(9) . ?
C6 C11 1.554(9) . ?
C6 C7 1.578(10) . ?
C7 C12 1.526(10) . ?
C7 C13 1.531(8) . ?
C7 C8 1.565(8) . ?
C8 C9 1.508(7) . ?
C8 C11 1.549(9) . ?
C9 C10 1.369(7) . ?
C10 N1 1.341(6) . ?
C2' N1' 1.344(6) . ?
C2' C3' 1.414(6) . ?
C3' C4' 1.386(7) . ?
C4' C9' 1.368(7) . ?
C4' C5' 1.527(6) . ?
C5' C6' 1.532(7) . ?
C6' C11' 1.544(8) . ?
C6' C7' 1.579(7) . ?
C7' C12' 1.518(8) . ?
C7' C13' 1.522(8) . ?
C7' C8' 1.564(8) . ?
C8' C9' 1.499(7) . ?
C8' C11' 1.558(7) . ?
C9' C10' 1.398(7) . ?
C10' N1' 1.351(6) . ?
C22 N21 1.356(6) . ?
C22 C23 1.383(6) . ?
C22 C22' 1.468(7) . ?
C23 C24 1.377(7) . ?
C24 C29 1.400(7) . ?
C24 C25 1.533(6) . ?
C25 C26 1.530(8) . ?
C26 C31 1.557(10) . ?
C26 C27 1.581(8) . ?
C27 C32 1.493(12) . ?
C27 C33 1.518(9) . ?
C27 C28 1.593(9) . ?
C28 C29 1.508(7) . ?
C28 C31 1.564(9) . ?
C29 C30 1.381(6) . ?
C30 N21 1.350(6) . ?
C22' N21' 1.342(6) . ?
C22' C23' 1.404(6) . ?
C23' C24' 1.381(7) . ?
C24' C29' 1.392(7) . ?
C24' C25' 1.508(7) . ?
C25' C26' 1.525(8) . ?
C26' C31' 1.518(10) . ?
C26' C27' 1.579(9) . ?
C27' C32' 1.512(11) . ?
C27' C33' 1.530(9) . ?
C27' C28' 1.564(9) . ?
C28' C29' 1.487(7) . ?
C28' C31' 1.538(8) . ?
C29' C30' 1.397(6) . ?
C30' N21' 1.336(6) . ?
C42 N41 1.361(6) . ?
C42 C43 1.389(7) . ?
C42 C42' 1.468(6) . ?
C43 C44 1.386(7) . ?
C44 C49 1.407(7) . ?
C44 C45 1.511(8) . ?
C45 C46 1.545(8) . ?
C46 C47 1.537(10) . ?
C46 C51 1.561(9) . ?
C47 C53 1.528(9) . ?
C47 C52 1.545(11) . ?
C47 C48 1.565(8) . ?
C48 C49 1.501(7) . ?
C48 C51 1.584(9) . ?
C49 C50 1.376(7) . ?
C50 N41 1.354(6) . ?
C42' N41' 1.373(7) . ?
C42' C43' 1.399(6) . ?
C43' C44' 1.395(7) . ?
C44' C49' 1.397(7) . ?
C44' C45' 1.516(6) . ?
C45' C46' 1.512(7) . ?
C46' C51' 1.538(8) . ?
C46' C47' 1.584(7) . ?
C47' C52' 1.512(8) . ?
C47' C53' 1.540(8) . ?
C47' C48' 1.580(8) . ?
C48' C49' 1.505(7) . ?
C48' C51' 1.564(7) . ?
C49' C50' 1.371(7) . ?
C50' N41' 1.344(6) . ?
C14 Cl2 1.662(10) . ?
C14 Cl3 1.698(11) . ?
C14 Cl1 1.735(10) . ?
C15 Cl4 1.703(10) . ?
C15 Cl5 1.731(10) . ?
C15 Cl6 1.762(11) . ?
C16 Cl7A 1.617(18) . ?
C16 Cl9 1.630(16) . ?
C16 Cl8 1.688(18) . ?
C16 Cl8A 1.760(11) . ?
C16 Cl9A 1.78(2) . ?
C16 Cl7 1.813(14) . ?
C17 Cl11 1.706(11) . ?
C17 Cl10 1.743(10) . ?
C17 Cl12 1.777(10) . ?
C18 Cl13 1.561(17) . ?
C18 Cl14 1.805(13) . ?
C18 Cl15 1.812(17) . ?
P1 F6 1.557(5) . ?
P1 F4 1.562(5) . ?
P1 F3 1.572(5) . ?
P1 F2 1.590(5) . ?
P1 F5 1.596(5) . ?
P1 F1 1.612(5) . ?
P2 F11B 1.51(3) . ?
P2 F7 1.528(7) . ?
P2 F9 1.54(2) . ?
P2 F8 1.554(5) . ?
P2 F9A 1.555(16) . ?
P2 F12B 1.557(18) . ?
P2 F12A 1.57(2) . ?
P2 F11A 1.581(15) . ?
P2 F12 1.605(16) . ?
P2 F9B 1.61(2) . ?
P2 F10A 1.63(3) . ?
P2 F10 1.639(14) . ?
F7 F11B 1.47(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -1.7(8) . . . . ?
C2' C2 C3 C4 -179.5(5) . . . . ?
C2 C3 C4 C9 -2.6(8) . . . . ?
C2 C3 C4 C5 175.3(5) . . . . ?
C3 C4 C5 C6 179.8(6) . . . . ?
C9 C4 C5 C6 -2.3(8) . . . . ?
C4 C5 C6 C11 -47.3(8) . . . . ?
C4 C5 C6 C7 48.0(8) . . . . ?
C5 C6 C7 C12 38.0(8) . . . . ?
C11 C6 C7 C12 147.4(5) . . . . ?
C5 C6 C7 C13 166.1(6) . . . . ?
C11 C6 C7 C13 -84.5(6) . . . . ?
C5 C6 C7 C8 -82.0(6) . . . . ?
C11 C6 C7 C8 27.4(4) . . . . ?
C12 C7 C8 C9 -38.6(8) . . . . ?
C13 C7 C8 C9 -169.5(6) . . . . ?
C6 C7 C8 C9 80.5(5) . . . . ?
C12 C7 C8 C11 -146.6(6) . . . . ?
C13 C7 C8 C11 82.5(7) . . . . ?
C6 C7 C8 C11 -27.5(4) . . . . ?
C3 C4 C9 C10 4.2(8) . . . . ?
C5 C4 C9 C10 -173.8(5) . . . . ?
C3 C4 C9 C8 -178.3(5) . . . . ?
C5 C4 C9 C8 3.7(8) . . . . ?
C11 C8 C9 C10 -138.6(6) . . . . ?
C7 C8 C9 C10 127.0(6) . . . . ?
C11 C8 C9 C4 44.1(6) . . . . ?
C7 C8 C9 C4 -50.3(7) . . . . ?
C4 C9 C10 N1 -1.6(8) . . . . ?
C8 C9 C10 N1 -178.8(5) . . . . ?
C9 C8 C11 C6 -81.7(5) . . . . ?
C7 C8 C11 C6 27.9(4) . . . . ?
C5 C6 C11 C8 85.2(6) . . . . ?
C7 C6 C11 C8 -27.6(4) . . . . ?
N1 C2 C2' N1' -10.9(5) . . . . ?
C3 C2 C2' N1' 167.0(4) . . . . ?
N1 C2 C2' C3' 164.9(4) . . . . ?
C3 C2 C2' C3' -17.1(7) . . . . ?
N1' C2' C3' C4' -3.0(7) . . . . ?
C2 C2' C3' C4' -178.5(4) . . . . ?
C2' C3' C4' C9' 0.3(7) . . . . ?
C2' C3' C4' C5' 175.3(4) . . . . ?
C9' C4' C5' C6' -1.4(6) . . . . ?
C3' C4' C5' C6' -176.5(4) . . . . ?
C4' C5' C6' C11' -47.1(5) . . . . ?
C4' C5' C6' C7' 47.0(6) . . . . ?
C5' C6' C7' C12' 39.4(7) . . . . ?
C11' C6' C7' C12' 147.8(5) . . . . ?
C5' C6' C7' C13' 167.4(5) . . . . ?
C11' C6' C7' C13' -84.1(5) . . . . ?
C5' C6' C7' C8' -81.1(5) . . . . ?
C11' C6' C7' C8' 27.3(4) . . . . ?
C12' C7' C8' C9' -40.7(6) . . . . ?
C13' C7' C8' C9' -169.6(5) . . . . ?
C6' C7' C8' C9' 79.3(4) . . . . ?
C12' C7' C8' C11' -147.0(5) . . . . ?
C13' C7' C8' C11' 84.1(5) . . . . ?
C6' C7' C8' C11' -27.0(4) . . . . ?
C3' C4' C9' C10' 1.0(7) . . . . ?
C5' C4' C9' C10' -174.2(4) . . . . ?
C3' C4' C9' C8' 177.7(4) . . . . ?
C5' C4' C9' C8' 2.5(7) . . . . ?
C11' C8' C9' C4' 43.8(6) . . . . ?
C7' C8' C9' C4' -48.6(6) . . . . ?
C11' C8' C9' C10' -139.7(5) . . . . ?
C7' C8' C9' C10' 128.0(5) . . . . ?
C4' C9' C10' N1' 0.2(7) . . . . ?
C8' C9' C10' N1' -176.3(4) . . . . ?
C5' C6' C11' C8' 84.4(4) . . . . ?
C7' C6' C11' C8' -27.3(4) . . . . ?
C9' C8' C11' C6' -80.8(5) . . . . ?
C7' C8' C11' C6' 27.6(4) . . . . ?
N21 C22 C23 C24 -0.1(8) . . . . ?
C22' C22 C23 C24 -179.4(5) . . . . ?
C22 C23 C24 C29 -4.2(8) . . . . ?
C22 C23 C24 C25 173.2(5) . . . . ?
C23 C24 C25 C26 178.3(6) . . . . ?
C29 C24 C25 C26 -4.3(8) . . . . ?
C24 C25 C26 C31 -46.3(7) . . . . ?
C24 C25 C26 C27 49.7(7) . . . . ?
C25 C26 C27 C32 36.2(7) . . . . ?
C31 C26 C27 C32 146.1(5) . . . . ?
C25 C26 C27 C33 167.2(7) . . . . ?
C31 C26 C27 C33 -83.0(7) . . . . ?
C25 C26 C27 C28 -82.9(6) . . . . ?
C31 C26 C27 C28 27.0(4) . . . . ?
C32 C27 C28 C29 -40.4(7) . . . . ?
C33 C27 C28 C29 -168.1(6) . . . . ?
C26 C27 C28 C29 80.8(5) . . . . ?
C32 C27 C28 C31 -148.1(6) . . . . ?
C33 C27 C28 C31 84.1(6) . . . . ?
C26 C27 C28 C31 -26.9(4) . . . . ?
C23 C24 C29 C30 4.9(8) . . . . ?
C25 C24 C29 C30 -172.6(5) . . . . ?
C23 C24 C29 C28 -176.5(6) . . . . ?
C25 C24 C29 C28 6.0(8) . . . . ?
C31 C28 C29 C30 -139.3(6) . . . . ?
C27 C28 C29 C30 127.3(5) . . . . ?
C31 C28 C29 C24 42.2(7) . . . . ?
C27 C28 C29 C24 -51.2(7) . . . . ?
C24 C29 C30 N21 -1.5(8) . . . . ?
C28 C29 C30 N21 180.0(5) . . . . ?
C25 C26 C31 C28 84.7(5) . . . . ?
C27 C26 C31 C28 -27.5(4) . . . . ?
C29 C28 C31 C26 -80.8(5) . . . . ?
C27 C28 C31 C26 27.3(4) . . . . ?
N21 C22 C22' N21' -7.3(6) . . . . ?
C23 C22 C22' N21' 172.1(5) . . . . ?
N21 C22 C22' C23' 169.5(5) . . . . ?
C23 C22 C22' C23' -11.1(8) . . . . ?
N21' C22' C23' C24' 1.4(8) . . . . ?
C22 C22' C23' C24' -175.2(5) . . . . ?
C22' C23' C24' C29' -4.1(9) . . . . ?
C22' C23' C24' C25' 173.8(6) . . . . ?
C23' C24' C25' C26' -179.4(6) . . . . ?
C29' C24' C25' C26' -1.4(9) . . . . ?
C24' C25' C26' C31' -48.3(7) . . . . ?
C24' C25' C26' C27' 48.1(8) . . . . ?
C31' C26' C27' C32' 147.4(6) . . . . ?
C25' C26' C27' C32' 37.0(8) . . . . ?
C31' C26' C27' C33' -84.1(7) . . . . ?
C25' C26' C27' C33' 165.5(7) . . . . ?
C31' C26' C27' C28' 27.6(4) . . . . ?
C25' C26' C27' C28' -82.8(6) . . . . ?
C32' C27' C28' C29' -38.0(7) . . . . ?
C33' C27' C28' C29' -166.9(5) . . . . ?
C26' C27' C28' C29' 81.6(5) . . . . ?
C32' C27' C28' C31' -146.8(6) . . . . ?
C33' C27' C28' C31' 84.3(6) . . . . ?
C26' C27' C28' C31' -27.2(4) . . . . ?
C23' C24' C29' C30' 2.8(9) . . . . ?
C25' C24' C29' C30' -175.2(6) . . . . ?
C23' C24' C29' C28' -178.8(6) . . . . ?
C25' C24' C29' C28' 3.2(9) . . . . ?
C31' C28' C29' C24' 43.2(8) . . . . ?
C27' C28' C29' C24' -51.2(7) . . . . ?
C31' C28' C29' C30' -138.4(6) . . . . ?
C27' C28' C29' C30' 127.1(6) . . . . ?
C24' C29' C30' N21' 1.4(8) . . . . ?
C28' C29' C30' N21' -176.9(6) . . . . ?
C25' C26' C31' C28' 84.7(5) . . . . ?
C27' C26' C31' C28' -27.9(4) . . . . ?
C29' C28' C31' C26' -80.5(6) . . . . ?
C27' C28' C31' C26' 28.2(4) . . . . ?
N41 C42 C43 C44 0.5(7) . . . . ?
C42' C42 C43 C44 -179.3(4) . . . . ?
C42 C43 C44 C49 -3.5(7) . . . . ?
C42 C43 C44 C45 175.2(5) . . . . ?
C43 C44 C45 C46 -179.0(5) . . . . ?
C49 C44 C45 C46 -0.4(8) . . . . ?
C44 C45 C46 C47 46.7(7) . . . . ?
C44 C45 C46 C51 -48.4(7) . . . . ?
C45 C46 C47 C53 167.1(6) . . . . ?
C51 C46 C47 C53 -84.7(6) . . . . ?
C45 C46 C47 C52 39.2(8) . . . . ?
C51 C46 C47 C52 147.4(6) . . . . ?
C45 C46 C47 C48 -80.7(6) . . . . ?
C51 C46 C47 C48 27.5(4) . . . . ?
C53 C47 C48 C49 -168.5(6) . . . . ?
C46 C47 C48 C49 78.7(5) . . . . ?
C52 C47 C48 C49 -42.6(8) . . . . ?
C53 C47 C48 C51 85.7(7) . . . . ?
C46 C47 C48 C51 -27.1(4) . . . . ?
C52 C47 C48 C51 -148.4(6) . . . . ?
C43 C44 C49 C50 3.9(7) . . . . ?
C45 C44 C49 C50 -174.8(5) . . . . ?
C43 C44 C49 C48 179.8(5) . . . . ?
C45 C44 C49 C48 1.0(8) . . . . ?
C47 C48 C49 C50 129.5(6) . . . . ?
C51 C48 C49 C50 -138.7(5) . . . . ?
C47 C48 C49 C44 -46.1(7) . . . . ?
C51 C48 C49 C44 45.7(6) . . . . ?
C44 C49 C50 N41 -1.4(7) . . . . ?
C48 C49 C50 N41 -176.9(5) . . . . ?
C47 C46 C51 C48 -27.2(4) . . . . ?
C45 C46 C51 C48 85.5(6) . . . . ?
C49 C48 C51 C46 -82.7(5) . . . . ?
C47 C48 C51 C46 26.7(4) . . . . ?
N41 C42 C42' N41' -10.1(5) . . . . ?
C43 C42 C42' N41' 169.7(4) . . . . ?
N41 C42 C42' C43' 167.2(4) . . . . ?
C43 C42 C42' C43' -13.0(7) . . . . ?
N41' C42' C43' C44' 0.1(6) . . . . ?
C42 C42' C43' C44' -177.0(4) . . . . ?
C42' C43' C44' C49' -4.0(6) . . . . ?
C42' C43' C44' C45' 173.6(4) . . . . ?
C43' C44' C45' C46' -178.7(4) . . . . ?
C49' C44' C45' C46' -1.2(6) . . . . ?
C44' C45' C46' C51' -47.1(5) . . . . ?
C44' C45' C46' C47' 48.2(6) . . . . ?
C45' C46' C47' C52' 38.2(7) . . . . ?
C51' C46' C47' C52' 147.8(5) . . . . ?
C45' C46' C47' C53' 167.6(5) . . . . ?
C51' C46' C47' C53' -82.8(6) . . . . ?
C45' C46' C47' C48' -82.2(5) . . . . ?
C51' C46' C47' C48' 27.4(4) . . . . ?
C52' C47' C48' C49' -40.5(7) . . . . ?
C53' C47' C48' C49' -168.5(5) . . . . ?
C46' C47' C48' C49' 79.0(4) . . . . ?
C52' C47' C48' C51' -146.4(5) . . . . ?
C53' C47' C48' C51' 85.6(5) . . . . ?
C46' C47' C48' C51' -26.9(4) . . . . ?
C43' C44' C49' C50' 4.0(6) . . . . ?
C45' C44' C49' C50' -173.6(4) . . . . ?
C43' C44' C49' C48' 179.1(4) . . . . ?
C45' C44' C49' C48' 1.5(6) . . . . ?
C51' C48' C49' C50' -140.5(5) . . . . ?
C47' C48' C49' C50' 127.2(5) . . . . ?
C51' C48' C49' C44' 44.6(6) . . . . ?
C47' C48' C49' C44' -47.6(6) . . . . ?
C44' C49' C50' N41' -0.1(7) . . . . ?
C48' C49' C50' N41' -174.9(4) . . . . ?
C45' C46' C51' C48' 84.8(4) . . . . ?
C47' C46' C51' C48' -27.6(4) . . . . ?
C49' C48' C51' C46' -81.1(5) . . . . ?
C47' C48' C51' C46' 27.7(4) . . . . ?
F9 P2 F7 F11B 123.8(16) . . . . ?
F8 P2 F7 F11B 99(48) . . . . ?
F9A P2 F7 F11B 66.5(15) . . . . ?
F12B P2 F7 F11B -79.2(15) . . . . ?
F12A P2 F7 F11B 156.2(17) . . . . ?
F11A P2 F7 F11B -113.9(15) . . . . ?
F12 P2 F7 F11B -140.7(15) . . . . ?
F9B P2 F7 F11B -178.4(16) . . . . ?
F10A P2 F7 F11B -3.3(17) . . . . ?
F10 P2 F7 F11B 30.4(14) . . . . ?
F9 P2 F11B F7 -63.3(14) . . . . ?
F8 P2 F11B F7 -179.0(6) . . . . ?
F9A P2 F11B F7 -108.1(11) . . . . ?
F12B P2 F11B F7 95.5(11) . . . . ?
F12A P2 F11B F7 -32(2) . . . . ?
F11A P2 F11B F7 71.5(11) . . . . ?
F12 P2 F11B F7 59.3(17) . . . . ?
F9B P2 F11B F7 8(8) . . . . ?
F10A P2 F11B F7 176(2) . . . . ?
F10 P2 F11B F7 -128(2) . . . . ?
C9 C10 N1 C2 -2.7(7) . . . . ?
C9 C10 N1 Fe1 170.6(4) . . . . ?
C3 C2 N1 C10 4.3(7) . . . . ?
C2' C2 N1 C10 -177.6(4) . . . . ?
C3 C2 N1 Fe1 -169.8(4) . . . . ?
C2' C2 N1 Fe1 8.2(5) . . . . ?
N41' Fe1 N1 C10 -84.5(4) . . . . ?
N1' Fe1 N1 C10 -176.5(4) . . . . ?
N41 Fe1 N1 C10 -127.2(15) . . . . ?
N21 Fe1 N1 C10 90.5(4) . . . . ?
N21' Fe1 N1 C10 9.0(4) . . . . ?
N41' Fe1 N1 C2 88.9(3) . . . . ?
N1' Fe1 N1 C2 -3.1(3) . . . . ?
N41 Fe1 N1 C2 46.2(17) . . . . ?
N21 Fe1 N1 C2 -96.1(3) . . . . ?
N21' Fe1 N1 C2 -177.6(3) . . . . ?
C3' C2' N1' C10' 4.1(6) . . . . ?
C2 C2' N1' C10' 180.0(4) . . . . ?
C3' C2' N1' Fe1 -167.4(3) . . . . ?
C2 C2' N1' Fe1 8.4(5) . . . . ?
C9' C10' N1' C2' -2.7(6) . . . . ?
C9' C10' N1' Fe1 167.7(3) . . . . ?
N41' Fe1 N1' C2' -96.1(3) . . . . ?
N41 Fe1 N1' C2' -178.2(3) . . . . ?
N1 Fe1 N1' C2' -3.2(3) . . . . ?
N21 Fe1 N1' C2' 87.8(3) . . . . ?
N21' Fe1 N1' C2' 52.0(16) . . . . ?
N41' Fe1 N1' C10' 93.3(4) . . . . ?
N41 Fe1 N1' C10' 11.1(4) . . . . ?
N1 Fe1 N1' C10' -173.8(4) . . . . ?
N21 Fe1 N1' C10' -82.8(4) . . . . ?
N21' Fe1 N1' C10' -118.7(15) . . . . ?
C29 C30 N21 C22 -2.7(7) . . . . ?
C29 C30 N21 Fe1 172.1(4) . . . . ?
C23 C22 N21 C30 3.6(7) . . . . ?
C22' C22 N21 C30 -177.1(4) . . . . ?
C23 C22 N21 Fe1 -171.9(4) . . . . ?
C22' C22 N21 Fe1 7.5(5) . . . . ?
N41' Fe1 N21 C30 -140.6(14) . . . . ?
N1' Fe1 N21 C30 4.4(4) . . . . ?
N41 Fe1 N21 C30 -89.5(4) . . . . ?
N1 Fe1 N21 C30 86.5(4) . . . . ?
N21' Fe1 N21 C30 -179.5(4) . . . . ?
N41' Fe1 N21 C22 34.4(18) . . . . ?
N1' Fe1 N21 C22 179.5(3) . . . . ?
N41 Fe1 N21 C22 85.5(3) . . . . ?
N1 Fe1 N21 C22 -98.5(3) . . . . ?
N21' Fe1 N21 C22 -4.5(3) . . . . ?
C29' C30' N21' C22' -4.2(8) . . . . ?
C29' C30' N21' Fe1 171.2(4) . . . . ?
C23' C22' N21' C30' 2.7(7) . . . . ?
C22 C22' N21' C30' 179.6(4) . . . . ?
C23' C22' N21' Fe1 -173.3(4) . . . . ?
C22 C22' N21' Fe1 3.6(5) . . . . ?
N41' Fe1 N21' C30' 9.0(4) . . . . ?
N1' Fe1 N21' C30' -139.1(14) . . . . ?
N41 Fe1 N21' C30' 91.0(4) . . . . ?
N1 Fe1 N21' C30' -84.5(4) . . . . ?
N21 Fe1 N21' C30' -175.3(5) . . . . ?
N41' Fe1 N21' C22' -175.5(4) . . . . ?
N1' Fe1 N21' C22' 36.5(17) . . . . ?
N41 Fe1 N21' C22' -93.4(4) . . . . ?
N1 Fe1 N21' C22' 91.1(4) . . . . ?
N21 Fe1 N21' C22' 0.3(3) . . . . ?
C49 C50 N41 C42 -1.6(7) . . . . ?
C49 C50 N41 Fe1 172.4(4) . . . . ?
C43 C42 N41 C50 2.1(6) . . . . ?
C42' C42 N41 C50 -178.0(4) . . . . ?
C43 C42 N41 Fe1 -172.7(4) . . . . ?
C42' C42 N41 Fe1 7.1(5) . . . . ?
N41' Fe1 N41 C50 -176.3(4) . . . . ?
N1' Fe1 N41 C50 -84.4(4) . . . . ?
N1 Fe1 N41 C50 -133.2(14) . . . . ?
N21 Fe1 N41 C50 9.0(4) . . . . ?
N21' Fe1 N41 C50 90.5(4) . . . . ?
N41' Fe1 N41 C42 -2.1(3) . . . . ?
N1' Fe1 N41 C42 89.8(3) . . . . ?
N1 Fe1 N41 C42 41.0(17) . . . . ?
N21 Fe1 N41 C42 -176.8(3) . . . . ?
N21' Fe1 N41 C42 -95.3(3) . . . . ?
C49' C50' N41' C42' -3.7(6) . . . . ?
C49' C50' N41' Fe1 167.9(4) . . . . ?
C43' C42' N41' C50' 3.7(6) . . . . ?
C42 C42' N41' C50' -178.9(4) . . . . ?
C43' C42' N41' Fe1 -168.9(3) . . . . ?
C42 C42' N41' Fe1 8.4(4) . . . . ?
N1' Fe1 N41' C50' 91.1(4) . . . . ?
N41 Fe1 N41' C50' -175.5(4) . . . . ?
N1 Fe1 N41' C50' 9.0(4) . . . . ?
N21 Fe1 N41' C50' -123.8(15) . . . . ?
N21' Fe1 N41' C50' -85.4(4) . . . . ?
N1' Fe1 N41' C42' -97.2(3) . . . . ?
N41 Fe1 N41' C42' -3.7(3) . . . . ?
N1 Fe1 N41' C42' -179.3(3) . . . . ?
N21 Fe1 N41' C42' 47.9(17) . . . . ?
N21' Fe1 N41' C42' 86.3(3) . . . . ?
