#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/33/4103349.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_4103349
loop_
_publ_author_name
'Aaron M. Tondreau'
'Carsten Milsmann'
'Andrew D. Patrick'
'Helen M. Hoyt'
'Emil Lobkovsky'
'Karl Wieghardt'
'Paul J. Chirik'
_publ_section_title
;
 Synthesis and Electronic Structure of Cationic, Neutral, and Anionic
 Bis(imino)pyridine Iron Alkyl Complexes: Evaluation of Redox Activity in
 Single-Component Ethylene Polymerization Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15046
_journal_page_last               15059
_journal_paper_doi               10.1021/ja106575b
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C38 H54 Fe N3, C24 H20 B, 1.5(C6 H5 F)'
_chemical_formula_sum            'C71 H81.5 B F1.5 Fe N3'
_chemical_formula_weight         1072.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3132(7)
_cell_length_b                   12.8607(4)
_cell_length_c                   25.0256(9)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.17
_cell_volume                     6578.4(4)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56100
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.8530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         13452
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.291
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0894P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                9234
_reflns_number_total             13452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106575b_si_001_1.cif
_cod_data_source_block           amt26
_cod_original_formula_sum        'C71 H81.50 B F1.50 Fe N3'
_cod_database_code               4103349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.227509(14) 0.90256(2) 0.279224(12) 0.03109(10) Uani 1 1 d . B .
N1 N 0.25835(8) 1.06725(12) 0.28218(7) 0.0279(4) Uani 1 1 d . . .
N2 N 0.29215(8) 0.91493(11) 0.22938(6) 0.0265(3) Uani 1 1 d . . .
N3 N 0.21580(8) 0.75785(12) 0.22739(7) 0.0299(4) Uani 1 1 d . . .
C1 C 0.33826(12) 1.19182(16) 0.26322(11) 0.0458(6) Uani 1 1 d . . .
H1A H 0.3206 1.2408 0.2853 0.069 Uiso 1 1 calc R . .
H1B H 0.3309 1.2191 0.2254 0.069 Uiso 1 1 calc R . .
H1C H 0.3853 1.1829 0.2805 0.069 Uiso 1 1 calc R . .
C2 C 0.30484(9) 1.08978(14) 0.26087(8) 0.0302(4) Uani 1 1 d . . .
C3 C 0.32449(9) 1.00346(14) 0.22883(8) 0.0278(4) Uani 1 1 d . . .
C4 C 0.36963(10) 1.01332(16) 0.19844(9) 0.0348(5) Uani 1 1 d . . .
H4A H 0.3923 1.0768 0.1982 0.042 Uiso 1 1 calc R . .
C5 C 0.38047(10) 0.92819(17) 0.16866(9) 0.0388(5) Uani 1 1 d . . .
H5A H 0.4109 0.9328 0.1475 0.047 Uiso 1 1 calc R . .
C6 C 0.34714(10) 0.83634(16) 0.16958(9) 0.0360(5) Uani 1 1 d . . .
H6A H 0.3551 0.7768 0.1500 0.043 Uiso 1 1 calc R . .
C7 C 0.30193(9) 0.83319(15) 0.19977(8) 0.0300(4) Uani 1 1 d . . .
C8 C 0.25825(10) 0.74339(15) 0.20036(9) 0.0328(4) Uani 1 1 d . . .
C9 C 0.26531(12) 0.64853(18) 0.16839(11) 0.0515(6) Uani 1 1 d . . .
H9A H 0.2336 0.5960 0.1723 0.077 Uiso 1 1 calc R . .
H9B H 0.3097 0.6207 0.1829 0.077 Uiso 1 1 calc R . .
H9C H 0.2573 0.6664 0.1290 0.077 Uiso 1 1 calc R . .
C10 C 0.22970(10) 1.14456(14) 0.31011(9) 0.0312(4) Uani 1 1 d . A .
C11 C 0.25881(10) 1.17055(14) 0.36581(9) 0.0346(5) Uani 1 1 d . . .
C12 C 0.22509(12) 1.23991(16) 0.39067(10) 0.0429(5) Uani 1 1 d . . .
H12A H 0.2441 1.2608 0.4282 0.052 Uiso 1 1 calc R . .
C13 C 0.16475(12) 1.27853(16) 0.36162(11) 0.0461(6) Uani 1 1 d . . .
H13A H 0.1423 1.3248 0.3794 0.055 Uiso 1 1 calc R . .
C14 C 0.13699(12) 1.25061(17) 0.30724(11) 0.0470(6) Uani 1 1 d . A .
H14A H 0.0954 1.2780 0.2877 0.056 Uiso 1 1 calc R . .
C15 C 0.16854(10) 1.18288(16) 0.27999(10) 0.0390(5) Uani 1 1 d . . .
C16 C 0.32382(11) 1.12704(17) 0.40070(9) 0.0420(5) Uani 1 1 d D . .
H16A H 0.3383 1.0725 0.3783 0.050 Uiso 1 1 calc R . .
C17 C 0.31779(13) 1.07676(19) 0.45444(10) 0.0524(6) Uani 1 1 d D . .
H17A H 0.2843 1.0223 0.4453 0.079 Uiso 1 1 calc R . .
H17B H 0.3054 1.1297 0.4777 0.079 Uiso 1 1 calc R . .
H17C H 0.3599 1.0461 0.4747 0.079 Uiso 1 1 calc R . .
C18 C 0.37642(13) 1.2114(2) 0.41550(12) 0.0631(7) Uani 1 1 d D . .
H18A H 0.4177 1.1810 0.4379 0.095 Uiso 1 1 calc R . .
H18B H 0.3627 1.2664 0.4369 0.095 Uiso 1 1 calc R . .
H18C H 0.3826 1.2408 0.3812 0.095 Uiso 1 1 calc R . .
C19 C 0.1361(3) 1.1450(6) 0.2210(3) 0.0422(15) Uani 0.622(8) 1 d PDU A 1
H19A H 0.1516 1.0727 0.2175 0.051 Uiso 0.622(8) 1 calc PR A 1
C20 C 0.1614(2) 1.2164(4) 0.18204(19) 0.0668(19) Uani 0.622(8) 1 d PDU A 1
H20A H 0.1418 1.1952 0.1433 0.100 Uiso 0.622(8) 1 calc PR A 1
H20B H 0.2091 1.2106 0.1912 0.100 Uiso 0.622(8) 1 calc PR A 1
H20C H 0.1494 1.2885 0.1869 0.100 Uiso 0.622(8) 1 calc PR A 1
C21 C 0.0623(3) 1.1449(6) 0.2021(4) 0.067(2) Uani 0.622(8) 1 d PDU A 1
H21A H 0.0459 1.0853 0.2185 0.100 Uiso 0.622(8) 1 calc PR A 1
H21B H 0.0472 1.1399 0.1614 0.100 Uiso 0.622(8) 1 calc PR A 1
H21C H 0.0459 1.2094 0.2141 0.100 Uiso 0.622(8) 1 calc PR A 1
C19' C 0.1419(6) 1.1707(8) 0.2153(5) 0.040(3) Uiso 0.378(8) 1 d PDU A 2
H19B H 0.1753 1.1330 0.2016 0.048 Uiso 0.378(8) 1 calc PR A 2
C20' C 0.1224(5) 1.2697(6) 0.1811(3) 0.070(3) Uiso 0.378(8) 1 d PDU A 2
H20D H 0.1609 1.3139 0.1855 0.105 Uiso 0.378(8) 1 calc PR A 2
H20E H 0.0894 1.3073 0.1940 0.105 Uiso 0.378(8) 1 calc PR A 2
H20F H 0.1041 1.2515 0.1417 0.105 Uiso 0.378(8) 1 calc PR A 2
C21' C 0.0828(9) 1.1028(12) 0.2068(6) 0.118(7) Uani 0.378(8) 1 d PDU A 2
H21D H 0.0699 1.0764 0.1685 0.177 Uiso 0.378(8) 1 calc PR A 2
H21E H 0.0468 1.1433 0.2134 0.177 Uiso 0.378(8) 1 calc PR A 2
H21F H 0.0930 1.0442 0.2329 0.177 Uiso 0.378(8) 1 calc PR A 2
C22 C 0.16826(10) 0.67949(15) 0.22894(9) 0.0329(5) Uani 1 1 d . . .
C23 C 0.18576(11) 0.59121(16) 0.26206(10) 0.0403(5) Uani 1 1 d . . .
C24 C 0.13512(12) 0.52304(17) 0.26378(12) 0.0504(6) Uani 1 1 d . . .
H24A H 0.1453 0.4625 0.2863 0.060 Uiso 1 1 calc R . .
C25 C 0.07198(12) 0.54069(18) 0.23424(12) 0.0523(6) Uani 1 1 d . . .
H25A H 0.0389 0.4926 0.2362 0.063 Uiso 1 1 calc R . .
C26 C 0.05581(12) 0.62771(19) 0.20155(11) 0.0496(6) Uani 1 1 d . . .
H26A H 0.0116 0.6390 0.1808 0.060 Uiso 1 1 calc R . .
C27 C 0.10334(10) 0.69977(17) 0.19834(10) 0.0403(5) Uani 1 1 d . . .
C28 C 0.25543(12) 0.56432(18) 0.29443(13) 0.0575(7) Uani 1 1 d . . .
H28A H 0.2849 0.6187 0.2863 0.069 Uiso 1 1 calc R . .
C29 C 0.27593(14) 0.4586(2) 0.27598(16) 0.0780(10) Uani 1 1 d . . .
H29A H 0.2702 0.4596 0.2357 0.117 Uiso 1 1 calc R . .
H29B H 0.2487 0.4036 0.2849 0.117 Uiso 1 1 calc R . .
H29C H 0.3220 0.4453 0.2956 0.117 Uiso 1 1 calc R . .
C30 C 0.26422(17) 0.5644(2) 0.35745(15) 0.0884(11) Uani 1 1 d . . .
H30A H 0.2512 0.6322 0.3687 0.133 Uiso 1 1 calc R . .
H30B H 0.3102 0.5511 0.3773 0.133 Uiso 1 1 calc R . .
H30C H 0.2368 0.5099 0.3666 0.133 Uiso 1 1 calc R . .
C31 C 0.08617(12) 0.7948(2) 0.16121(12) 0.0567(7) Uani 1 1 d . . .
H31A H 0.1195 0.8496 0.1773 0.068 Uiso 1 1 calc R . .
C32 C 0.09165(19) 0.7686(3) 0.10328(15) 0.0989(12) Uani 1 1 d . . .
H32A H 0.1352 0.7401 0.1064 0.148 Uiso 1 1 calc R . .
H32B H 0.0850 0.8317 0.0805 0.148 Uiso 1 1 calc R . .
H32C H 0.0583 0.7170 0.0858 0.148 Uiso 1 1 calc R . .
C33 C 0.01929(14) 0.8399(3) 0.15780(16) 0.0843(10) Uani 1 1 d . . .
H33A H 0.0169 0.8568 0.1954 0.126 Uiso 1 1 calc R . .
H33B H -0.0146 0.7889 0.1408 0.126 Uiso 1 1 calc R . .
H33C H 0.0124 0.9032 0.1351 0.126 Uiso 1 1 calc R . .
C34 C 0.20796(12) 0.8658(2) 0.35197(10) 0.0405(5) Uani 1 1 d U . .
H34B H 0.2181(15) 0.797(3) 0.3567(13) 0.088(10) Uiso 1 1 d . . .
H34A H 0.2396(12) 0.9107(18) 0.3784(10) 0.048(7) Uiso 1 1 d . . .
C35 C 0.1371(13) 0.8736(16) 0.3596(11) 0.048(5) Uani 0.33(4) 1 d PDU B 1
C36 C 0.0814(12) 0.823(3) 0.3152(16) 0.096(7) Uani 0.33(4) 1 d PDU B 1
H36A H 0.0898 0.7486 0.3136 0.144 Uiso 0.33(4) 1 calc PR B 1
H36B H 0.0783 0.8549 0.2790 0.144 Uiso 0.33(4) 1 calc PR B 1
H36C H 0.0402 0.8340 0.3246 0.144 Uiso 0.33(4) 1 calc PR B 1
C37 C 0.1440(16) 0.829(3) 0.4173(14) 0.089(7) Uani 0.33(4) 1 d PDU B 1
H37A H 0.1588 0.7567 0.4187 0.133 Uiso 0.33(4) 1 calc PR B 1
H37B H 0.1015 0.8317 0.4253 0.133 Uiso 0.33(4) 1 calc PR B 1
H37C H 0.1760 0.8699 0.4452 0.133 Uiso 0.33(4) 1 calc PR B 1
C38 C 0.1214(15) 0.9889(16) 0.3617(13) 0.058(5) Uani 0.33(4) 1 d PDU B 1
H38A H 0.0794 0.9970 0.3698 0.087 Uiso 0.33(4) 1 calc PR B 1
H38B H 0.1190 1.0210 0.3256 0.087 Uiso 0.33(4) 1 calc PR B 1
H38C H 0.1559 1.0228 0.3909 0.087 Uiso 0.33(4) 1 calc PR B 1
C35' C 0.1443(6) 0.8729(7) 0.3670(4) 0.0330(18) Uani 0.67(4) 1 d PDU B 2
C36' C 0.0975(6) 0.7932(10) 0.3326(5) 0.065(3) Uani 0.67(4) 1 d PDU B 2
H36D H 0.0902 0.8082 0.2929 0.098 Uiso 0.67(4) 1 calc PR B 2
H36E H 0.0558 0.7964 0.3417 0.098 Uiso 0.67(4) 1 calc PR B 2
H36F H 0.1163 0.7235 0.3409 0.098 Uiso 0.67(4) 1 calc PR B 2
C37' C 0.1527(7) 0.8506(10) 0.4290(4) 0.057(2) Uani 0.67(4) 1 d PDU B 2
H37D H 0.1796 0.9052 0.4517 0.085 Uiso 0.67(4) 1 calc PR B 2
H37E H 0.1741 0.7831 0.4389 0.085 Uiso 0.67(4) 1 calc PR B 2
H37F H 0.1096 0.8494 0.4359 0.085 Uiso 0.67(4) 1 calc PR B 2
C38' C 0.1150(8) 0.9813(8) 0.3553(6) 0.058(3) Uani 0.67(4) 1 d PDU B 2
H38D H 0.1065 0.9970 0.3155 0.087 Uiso 0.67(4) 1 calc PR B 2
H38E H 0.1459 1.0324 0.3772 0.087 Uiso 0.67(4) 1 calc PR B 2
H38F H 0.0740 0.9843 0.3655 0.087 Uiso 0.67(4) 1 calc PR B 2
B1 B 0.43706(11) 0.46491(16) 0.13917(9) 0.0284(5) Uani 1 1 d . . .
C40 C 0.44762(9) 0.48488(15) 0.20638(8) 0.0298(4) Uani 1 1 d . . .
C41 C 0.45429(11) 0.58190(16) 0.23235(9) 0.0389(5) Uani 1 1 d . . .
H41A H 0.4540 0.6423 0.2104 0.047 Uiso 1 1 calc R . .
C42 C 0.46138(12) 0.5938(2) 0.28902(10) 0.0505(6) Uani 1 1 d . . .
H42A H 0.4662 0.6614 0.3050 0.061 Uiso 1 1 calc R . .
C43 C 0.46150(11) 0.5079(2) 0.32208(10) 0.0509(6) Uani 1 1 d . . .
H43A H 0.4656 0.5158 0.3607 0.061 Uiso 1 1 calc R . .
C44 C 0.45558(11) 0.4111(2) 0.29829(9) 0.0462(6) Uani 1 1 d . . .
H44A H 0.4561 0.3512 0.3206 0.055 Uiso 1 1 calc R . .
C45 C 0.44889(10) 0.40027(17) 0.24212(9) 0.0381(5) Uani 1 1 d . . .
H45A H 0.4449 0.3321 0.2268 0.046 Uiso 1 1 calc R . .
C46 C 0.38210(10) 0.37216(15) 0.11977(8) 0.0320(4) Uani 1 1 d . . .
C47 C 0.32035(11) 0.38118(17) 0.12819(10) 0.0426(5) Uani 1 1 d . . .
H47A H 0.3112 0.4416 0.1465 0.051 Uiso 1 1 calc R . .
C48 C 0.27223(13) 0.3076(2) 0.11149(11) 0.0556(7) Uani 1 1 d . . .
H48A H 0.2303 0.3194 0.1166 0.067 Uiso 1 1 calc R . .
C49 C 0.28467(15) 0.2167(2) 0.08724(12) 0.0633(8) Uani 1 1 d . . .
H49A H 0.2518 0.1649 0.0759 0.076 Uiso 1 1 calc R . .
C50 C 0.34503(15) 0.20226(19) 0.07983(12) 0.0605(7) Uani 1 1 d . . .
H50A H 0.3546 0.1393 0.0639 0.073 Uiso 1 1 calc R . .
C51 C 0.39264(12) 0.27904(16) 0.09543(10) 0.0439(5) Uani 1 1 d . . .
H51A H 0.4340 0.2674 0.0892 0.053 Uiso 1 1 calc R . .
C52 C 0.50483(10) 0.42538(13) 0.12654(8) 0.0277(4) Uani 1 1 d . . .
C53 C 0.55616(10) 0.37577(15) 0.16512(8) 0.0322(4) Uani 1 1 d . . .
H53A H 0.5558 0.3734 0.2030 0.039 Uiso 1 1 calc R . .
C54 C 0.60790(10) 0.32962(16) 0.15042(9) 0.0368(5) Uani 1 1 d . . .
H54A H 0.6415 0.2955 0.1780 0.044 Uiso 1 1 calc R . .
C55 C 0.61093(10) 0.33294(15) 0.09592(9) 0.0350(5) Uani 1 1 d . . .
H55A H 0.6463 0.3015 0.0858 0.042 Uiso 1 1 calc R . .
C56 C 0.56148(11) 0.38286(15) 0.05666(9) 0.0373(5) Uani 1 1 d . . .
H56A H 0.5628 0.3863 0.0191 0.045 Uiso 1 1 calc R . .
C57 C 0.51004(11) 0.42791(15) 0.07163(9) 0.0357(5) Uani 1 1 d . . .
H57A H 0.4768 0.4620 0.0437 0.043 Uiso 1 1 calc R . .
C58 C 0.41269(10) 0.57297(14) 0.10369(8) 0.0280(4) Uani 1 1 d . . .
C59 C 0.45687(10) 0.65565(15) 0.10672(8) 0.0330(5) Uani 1 1 d . . .
H59A H 0.5006 0.6475 0.1295 0.040 Uiso 1 1 calc R . .
C60 C 0.43965(11) 0.74855(15) 0.07797(9) 0.0368(5) Uani 1 1 d . . .
H60A H 0.4712 0.8021 0.0814 0.044 Uiso 1 1 calc R . .
C61 C 0.37672(11) 0.76290(16) 0.04445(9) 0.0383(5) Uani 1 1 d . . .
H61A H 0.3644 0.8266 0.0251 0.046 Uiso 1 1 calc R . .
C62 C 0.33179(11) 0.68345(16) 0.03940(9) 0.0383(5) Uani 1 1 d . . .
H62A H 0.2884 0.6920 0.0160 0.046 Uiso 1 1 calc R . .
C63 C 0.34983(10) 0.59118(15) 0.06847(8) 0.0332(4) Uani 1 1 d . . .
H63A H 0.3180 0.5378 0.0643 0.040 Uiso 1 1 calc R . .
F1 F 0.19123(15) -0.0131(3) 0.12249(13) 0.1566(11) Uani 1 1 d . . .
F2 F 0.62847(18) 1.5313(3) 0.52788(18) 0.0940(12) Uani 0.50 1 d P . .
C1S C 0.1765(3) -0.0179(3) 0.06586(18) 0.1041(14) Uani 1 1 d . . .
C2S C 0.2192(3) -0.0578(3) 0.0414(2) 0.1129(14) Uani 1 1 d . . .
H2SA H 0.2607 -0.0826 0.0628 0.136 Uiso 1 1 calc R . .
C3S C 0.2023(3) -0.0615(4) -0.0129(2) 0.142(2) Uani 1 1 d . . .
H3SA H 0.2330 -0.0889 -0.0303 0.171 Uiso 1 1 calc R . .
C4S C 0.1423(4) -0.0280(5) -0.0468(3) 0.160(3) Uani 1 1 d . . .
H4SA H 0.1311 -0.0332 -0.0863 0.192 Uiso 1 1 calc R . .
C5S C 0.1000(4) 0.0130(6) -0.0199(3) 0.180(3) Uani 1 1 d . . .
H5SA H 0.0583 0.0358 -0.0419 0.216 Uiso 1 1 calc R . .
C6S C 0.1154(3) 0.0234(4) 0.0388(3) 0.1424(19) Uani 1 1 d . . .
H6SA H 0.0872 0.0549 0.0575 0.171 Uiso 1 1 calc R . .
C7S C 0.56521(15) 1.5173(2) 0.51538(11) 0.0568(7) Uani 1 1 d . . .
H7S H 0.6119 1.5299 0.5263 0.080 Uiso 0.50 1 d P . .
C8S C 0.54236(15) 1.42560(19) 0.52987(10) 0.0520(7) Uani 1 1 d . . .
H8S H 0.5712(14) 1.374(2) 0.5515(12) 0.072(9) Uiso 1 1 d . . .
C9S C 0.47664(16) 1.40748(19) 0.51433(11) 0.0543(7) Uani 1 1 d . . .
H9S H 0.4609(12) 1.343(2) 0.5246(10) 0.057(7) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C34 Fe1 N2 151.61(8) .
C34 Fe1 N1 109.07(9) .
N2 Fe1 N1 73.14(6) .
C34 Fe1 N3 107.89(9) .
N2 Fe1 N3 72.83(6) .
N1 Fe1 N3 142.87(6) .
C2 N1 C10 121.78(16) .
C2 N1 Fe1 117.32(12) .
C10 N1 Fe1 120.80(12) .
C3 N2 C7 120.25(16) .
C3 N2 Fe1 119.78(12) .
C7 N2 Fe1 119.94(12) .
C8 N3 C22 121.23(16) .
C8 N3 Fe1 116.39(13) .
C22 N3 Fe1 122.02(12) .
N1 C2 C1 126.89(18) .
N1 C2 C3 114.90(16) .
C1 C2 C3 118.17(17) .
N2 C3 C4 121.56(18) .
N2 C3 C2 113.81(16) .
C4 C3 C2 124.56(17) .
C5 C4 C3 118.07(19) .
C6 C5 C4 120.24(19) .
C5 C6 C7 118.35(19) .
N2 C7 C6 121.48(18) .
N2 C7 C8 114.16(16) .
C6 C7 C8 124.29(18) .
N3 C8 C9 126.41(18) .
N3 C8 C7 115.36(17) .
C9 C8 C7 118.18(17) .
C15 C10 C11 122.46(18) .
C15 C10 N1 116.02(18) .
C11 C10 N1 121.20(17) .
C12 C11 C10 117.3(2) .
C12 C11 C16 118.6(2) .
C10 C11 C16 124.08(18) .
C13 C12 C11 121.1(2) .
C14 C13 C12 120.4(2) .
C13 C14 C15 121.2(2) .
C14 C15 C10 117.6(2) .
C14 C15 C19' 119.1(5) .
C10 C15 C19' 122.2(5) .
C14 C15 C19 121.7(3) .
C10 C15 C19 120.6(3) .
C19' C15 C19 14.6(4) .
C11 C16 C17 111.75(19) .
C11 C16 C18 111.39(19) .
C17 C16 C18 109.0(2) .
C21 C19 C20 108.8(5) .
C21 C19 C15 116.9(5) .
C20 C19 C15 106.2(5) .
C15 C19' C20' 117.3(8) .
C15 C19' C21' 104.5(8) .
C20' C19' C21' 108.8(9) .
C23 C22 C27 122.18(19) .
C23 C22 N3 121.04(18) .
C27 C22 N3 116.66(18) .
C22 C23 C24 116.7(2) .
C22 C23 C28 124.09(19) .
C24 C23 C28 119.2(2) .
C25 C24 C23 122.1(2) .
C24 C25 C26 120.3(2) .
C25 C26 C27 120.9(2) .
C26 C27 C22 117.8(2) .
C26 C27 C31 121.3(2) .
C22 C27 C31 120.92(19) .
C23 C28 C30 111.4(2) .
C23 C28 C29 111.1(2) .
C30 C28 C29 110.3(2) .
C33 C31 C27 113.7(2) .
C33 C31 C32 110.8(3) .
C27 C31 C32 109.5(2) .
C35 C34 C35' 7.2(12) .
C35 C34 Fe1 122.6(10) .
C35' C34 Fe1 129.4(4) .
C34 C35 C38 107.0(16) .
C34 C35 C37 104.6(17) .
C38 C35 C37 107.3(16) .
C34 C35 C36 117.4(17) .
C38 C35 C36 107.8(16) .
C37 C35 C36 112.2(16) .
C36' C35' C38' 110.0(8) .
C36' C35' C37' 108.5(6) .
C38' C35' C37' 106.9(8) .
C36' C35' C34 108.0(7) .
C38' C35' C34 110.8(7) .
C37' C35' C34 112.6(9) .
C52 B1 C46 108.04(15) .
C52 B1 C40 111.72(16) .
C46 B1 C40 107.05(15) .
C52 B1 C58 108.45(15) .
C46 B1 C58 111.23(16) .
C40 B1 C58 110.35(15) .
C41 C40 C45 114.53(18) .
C41 C40 B1 125.42(18) .
C45 C40 B1 120.03(17) .
C40 C41 C42 122.7(2) .
C43 C42 C41 120.3(2) .
C44 C43 C42 118.9(2) .
C43 C44 C45 120.3(2) .
C44 C45 C40 123.3(2) .
C51 C46 C47 114.46(19) .
C51 C46 B1 124.31(19) .
C47 C46 B1 121.21(18) .
C48 C47 C46 123.6(2) .
C47 C48 C49 120.0(2) .
C50 C49 C48 118.8(2) .
C49 C50 C51 120.5(2) .
C46 C51 C50 122.6(2) .
C53 C52 C57 115.03(18) .
C53 C52 B1 124.68(17) .
C57 C52 B1 119.75(18) .
C54 C53 C52 122.58(19) .
C55 C54 C53 120.6(2) .
C56 C55 C54 118.47(19) .
C55 C56 C57 120.46(19) .
C56 C57 C52 122.8(2) .
C63 C58 C59 114.44(18) .
C63 C58 B1 125.36(17) .
C59 C58 B1 120.19(17) .
C60 C59 C58 123.2(2) .
C61 C60 C59 119.9(2) .
C60 C61 C62 119.10(19) .
C61 C62 C63 120.2(2) .
C58 C63 C62 123.15(19) .
C2S C1S F1 120.5(5) .
C2S C1S C6S 126.1(5) .
F1 C1S C6S 113.3(5) .
C3S C2S C1S 118.0(5) .
C2S C3S C4S 124.1(6) .
C3S C4S C5S 116.0(6) .
C4S C5S C6S 123.6(7) .
C1S C6S C5S 112.1(6) .
F2 C7S C8S 118.5(3) .
F2 C7S C9S 119.8(3) 3_686
C8S C7S C9S 121.6(3) 3_686
C7S C8S C9S 119.2(3) .
C8S C9S C7S 119.2(3) 3_686
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C34 2.035(2) .
Fe1 N2 2.1103(15) .
Fe1 N1 2.2128(15) .
Fe1 N3 2.2415(16) .
N1 C2 1.284(2) .
N1 C10 1.446(2) .
N2 C3 1.333(2) .
N2 C7 1.336(2) .
N3 C8 1.288(2) .
N3 C22 1.437(2) .
C1 C2 1.486(3) .
C2 C3 1.497(3) .
C3 C4 1.391(3) .
C4 C5 1.380(3) .
C5 C6 1.382(3) .
C6 C7 1.383(3) .
C7 C8 1.486(3) .
C8 C9 1.490(3) .
C10 C15 1.398(3) .
C10 C11 1.396(3) .
C11 C12 1.397(3) .
C11 C16 1.520(3) .
C12 C13 1.378(3) .
C13 C14 1.369(4) .
C14 C15 1.391(3) .
C15 C19' 1.563(12) .
C15 C19 1.521(7) .
C16 C17 1.530(3) .
C16 C18 1.528(3) .
C19 C21 1.509(7) .
C19 C20 1.544(7) .
C19' C20' 1.525(10) .
C19' C21' 1.498(12) .
C22 C23 1.393(3) .
C22 C27 1.403(3) .
C23 C24 1.401(3) .
C23 C28 1.516(3) .
C24 C25 1.358(4) .
C25 C26 1.371(4) .
C26 C27 1.392(3) .
C27 C31 1.516(3) .
C28 C30 1.534(5) .
C28 C29 1.538(4) .
C31 C33 1.519(4) .
C31 C32 1.525(5) .
C34 C35 1.58(3) .
C34 C35' 1.510(12) .
C35 C38 1.523(14) .
C35 C37 1.523(14) .
C35 C36 1.520(15) .
C35' C36' 1.517(7) .
C35' C38' 1.521(8) .
C35' C37' 1.537(7) .
B1 C52 1.644(3) .
B1 C46 1.646(3) .
B1 C40 1.652(3) .
B1 C58 1.652(3) .
C40 C41 1.396(3) .
C40 C45 1.404(3) .
C41 C42 1.391(3) .
C42 C43 1.379(4) .
C43 C44 1.371(3) .
C44 C45 1.379(3) .
C46 C51 1.390(3) .
C46 C47 1.396(3) .
C47 C48 1.370(3) .
C48 C49 1.378(4) .
C49 C50 1.364(4) .
C50 C51 1.390(3) .
C52 C53 1.392(3) .
C52 C57 1.410(3) .
C53 C54 1.391(3) .
C54 C55 1.384(3) .
C55 C56 1.379(3) .
C56 C57 1.382(3) .
C58 C63 1.399(3) .
C58 C59 1.408(3) .
C59 C60 1.389(3) .
C60 C61 1.378(3) .
C61 C62 1.381(3) .
C62 C63 1.388(3) .
F1 C1S 1.363(5) .
F2 C7S 1.307(4) .
C1S C2S 1.336(6) .
C1S C6S 1.392(7) .
C2S C3S 1.303(6) .
C3S C4S 1.388(8) .
C4S C5S 1.374(9) .
C5S C6S 1.420(9) .
C7S C8S 1.364(4) .
C7S C9S 1.381(4) 3_686
C8S C9S 1.363(4) .
C9S C7S 1.382(4) 3_686
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 362 100 ' '
2 1.000 0.500 0.000 362 100 ' '
