#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:16:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/80/4088095.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_4088095
loop_
_publ_author_name
'Schaefer, Brian A.'
'Margulieux, Grant W.'
'Tiedemann, Margaret A.'
'Small, Brooke L.'
'Chirik, Paul J.'
_publ_section_title
;
 Synthesis and Electronic Structure of Iron Borate Betaine Complexes as a
 Route to Single-Component Iron Ethylene Oligomerization and
 Polymerization Catalysts
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5615
_journal_paper_doi               10.1021/acs.organomet.5b00839
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C61 H64 B F15 Fe N3 O2'
_chemical_formula_weight         1222.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.1240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3647(3)
_cell_length_b                   24.8582(5)
_cell_length_c                   19.9689(4)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.68
_cell_measurement_theta_min      3.09
_cell_volume                     5795.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38246
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         66.11
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.910
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         9805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+3.7204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                9263
_reflns_number_total             9805
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om5b00839_si_003.cif
_cod_data_source_block           bs22
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4088095
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
Fe1 Fe 0.93269(2) 0.768838(11) 0.158274(15) 0.01522(9) Uani 1 1 d .
F1 F 1.20587(10) 0.60667(6) 0.26638(7) 0.0412(3) Uani 1 1 d .
F2 F 1.41671(10) 0.58507(6) 0.37613(8) 0.0447(3) Uani 1 1 d .
F3 F 1.45624(10) 0.55303(5) 0.51775(7) 0.0389(3) Uani 1 1 d .
F4 F 1.27587(11) 0.54190(5) 0.54464(7) 0.0363(3) Uani 1 1 d .
F5 F 1.06442(10) 0.56018(5) 0.43530(6) 0.0292(3) Uani 1 1 d .
F6 F 1.02640(14) 0.55626(5) 0.14043(9) 0.0485(4) Uani 1 1 d .
F7 F 0.97707(18) 0.46141(6) 0.07586(11) 0.0691(5) Uani 1 1 d .
F8 F 0.88252(14) 0.38317(5) 0.12435(8) 0.0498(4) Uani 1 1 d .
F9 F 0.84595(14) 0.40419(5) 0.24400(8) 0.0469(4) Uani 1 1 d .
F10 F 0.89977(13) 0.49868(5) 0.31356(7) 0.0410(3) Uani 1 1 d .
F11 F 1.02997(9) 0.66686(4) 0.40209(6) 0.0256(2) Uani 1 1 d .
F12 F 0.87548(10) 0.70120(5) 0.43918(6) 0.0306(3) Uani 1 1 d .
F13 F 0.65314(10) 0.66745(5) 0.35886(7) 0.0341(3) Uani 1 1 d .
F14 F 0.59072(10) 0.59804(5) 0.23944(7) 0.0337(3) Uani 1 1 d .
F15 F 0.74091(9) 0.56611(5) 0.19727(6) 0.0280(3) Uani 1 1 d .
N1 N 0.75211(13) 0.77086(6) 0.08615(8) 0.0170(3) Uani 1 1 d .
N2 N 0.91069(12) 0.83412(6) 0.10335(8) 0.0170(3) Uani 1 1 d .
N3 N 1.08797(13) 0.77618(6) 0.15623(9) 0.0178(3) Uani 1 1 d .
C1 C 0.59203(16) 0.83256(8) 0.00187(11) 0.0246(4) Uani 1 1 d .
H1A H 0.5440 0.8022 -0.0039 0.037 Uiso 1 1 calc R
H1B H 0.5801 0.8436 -0.0476 0.037 Uiso 1 1 calc R
H1C H 0.5732 0.8617 0.0253 0.037 Uiso 1 1 calc R
C2 C 0.71475(15) 0.81722(8) 0.05142(10) 0.0190(4) Uani 1 1 d .
C3 C 0.80340(15) 0.85397(7) 0.05800(10) 0.0183(4) Uani 1 1 d .
C4 C 0.78656(17) 0.90200(8) 0.01822(11) 0.0225(4) Uani 1 1 d .
H4 H 0.7133 0.9162 -0.0102 0.027 Uiso 1 1 calc R
C5 C 0.87990(17) 0.92851(8) 0.02122(11) 0.0246(4) Uani 1 1 d .
H5 H 0.8706 0.9616 -0.0027 0.029 Uiso 1 1 calc R
C6 C 0.98750(17) 0.90497(7) 0.06043(11) 0.0218(4) Uani 1 1 d .
H6 H 1.0503 0.9212 0.0606 0.026 Uiso 1 1 calc R
C7 C 1.00048(16) 0.85709(7) 0.09935(10) 0.0186(4) Uani 1 1 d .
C8 C 1.10174(16) 0.82335(8) 0.13306(10) 0.0196(4) Uani 1 1 d .
C9 C 1.20815(17) 0.84271(8) 0.13331(13) 0.0274(4) Uani 1 1 d .
H9A H 1.2682 0.8168 0.1588 0.041 Uiso 1 1 calc R
H9B H 1.2313 0.8765 0.1598 0.041 Uiso 1 1 calc R
H9C H 1.1931 0.8472 0.0815 0.041 Uiso 1 1 calc R
C11 C 1.18377(16) 0.73916(8) 0.18456(11) 0.0200(4) Uani 1 1 d .
C12 C 1.18617(17) 0.70229(8) 0.13250(11) 0.0239(4) Uani 1 1 d .
C13 C 1.28044(18) 0.66828(8) 0.15810(12) 0.0287(4) Uani 1 1 d .
H13 H 1.2835 0.6434 0.1244 0.034 Uiso 1 1 calc R
C14 C 1.36937(18) 0.67077(9) 0.23235(13) 0.0308(5) Uani 1 1 d .
H14 H 1.4321 0.6480 0.2483 0.037 Uiso 1 1 calc R
C15 C 1.36489(17) 0.70720(9) 0.28299(12) 0.0297(4) Uani 1 1 d .
H15 H 1.4253 0.7087 0.3330 0.036 Uiso 1 1 calc R
C16 C 1.27192(17) 0.74190(8) 0.26107(12) 0.0249(4) Uani 1 1 d .
C17 C 1.27152(18) 0.78121(9) 0.31936(12) 0.0308(5) Uani 1 1 d .
H17 H 1.1973 0.7996 0.2956 0.037 Uiso 1 1 calc R
C18 C 1.2862(2) 0.75269(12) 0.39149(13) 0.0426(6) Uani 1 1 d .
H18A H 1.3589 0.7347 0.4161 0.064 Uiso 1 1 calc R
H18B H 1.2259 0.7269 0.3776 0.064 Uiso 1 1 calc R
H18C H 1.2831 0.7787 0.4260 0.064 Uiso 1 1 calc R
C19 C 1.3652(2) 0.82391(11) 0.34221(15) 0.0478(6) Uani 1 1 d .
H19A H 1.3572 0.8414 0.2970 0.072 Uiso 1 1 calc R
H19B H 1.4391 0.8070 0.3688 0.072 Uiso 1 1 calc R
H19C H 1.3581 0.8500 0.3751 0.072 Uiso 1 1 calc R
C20 C 1.09279(19) 0.70080(9) 0.04903(12) 0.0327(5) Uani 1 1 d .
H20 H 1.0303 0.7243 0.0433 0.039 Uiso 1 1 calc R
C21 C 1.1386(3) 0.72224(11) -0.00257(15) 0.0540(8) Uani 1 1 d .
H21A H 1.1982 0.6990 0.0008 0.081 Uiso 1 1 calc R
H21B H 1.1688 0.7578 0.0137 0.081 Uiso 1 1 calc R
H21C H 1.0775 0.7234 -0.0546 0.081 Uiso 1 1 calc R
C22 C 1.0445(2) 0.64491(12) 0.02275(14) 0.0492(7) Uani 1 1 d .
H22A H 1.0164 0.6312 0.0554 0.074 Uiso 1 1 calc R
H22B H 1.1035 0.6216 0.0253 0.074 Uiso 1 1 calc R
H22C H 0.9828 0.6465 -0.0291 0.074 Uiso 1 1 calc R
C23 C 0.67123(16) 0.73131(7) 0.08299(10) 0.0193(4) Uani 1 1 d .
C24 C 0.60156(16) 0.74063(8) 0.11688(11) 0.0232(4) Uani 1 1 d .
C25 C 0.52826(17) 0.69945(9) 0.11333(12) 0.0300(5) Uani 1 1 d .
H25 H 0.4816 0.7047 0.1353 0.036 Uiso 1 1 calc R
C26 C 0.52353(19) 0.65144(9) 0.07818(12) 0.0332(5) Uani 1 1 d .
H26 H 0.4735 0.6247 0.0761 0.040 Uiso 1 1 calc R
C27 C 0.59303(18) 0.64259(8) 0.04564(11) 0.0281(4) Uani 1 1 d .
H27 H 0.5891 0.6098 0.0220 0.034 Uiso 1 1 calc R
C28 C 0.66853(16) 0.68181(8) 0.04767(10) 0.0216(4) Uani 1 1 d .
C29 C 0.74477(17) 0.67224(8) 0.01159(11) 0.0234(4) Uani 1 1 d .
H29 H 0.8211 0.6862 0.0472 0.028 Uiso 1 1 calc R
C30 C 0.70147(18) 0.70276(9) -0.06426(11) 0.0302(5) Uani 1 1 d .
H30A H 0.6895 0.7399 -0.0568 0.045 Uiso 1 1 calc R
H30B H 0.6306 0.6872 -0.1022 0.045 Uiso 1 1 calc R
H30C H 0.7572 0.7003 -0.0813 0.045 Uiso 1 1 calc R
C31 C 0.7578(2) 0.61272(9) -0.00127(13) 0.0334(5) Uani 1 1 d .
H31A H 0.6853 0.5986 -0.0392 0.050 Uiso 1 1 calc R
H31B H 0.7835 0.5935 0.0460 0.050 Uiso 1 1 calc R
H31C H 0.8129 0.6087 -0.0187 0.050 Uiso 1 1 calc R
C32 C 0.60174(17) 0.79231(9) 0.15795(11) 0.0267(4) Uani 1 1 d .
H32 H 0.6527 0.8181 0.1524 0.032 Uiso 1 1 calc R
C33 C 0.48143(19) 0.81764(10) 0.12317(14) 0.0373(5) Uani 1 1 d .
H33A H 0.4328 0.7952 0.1342 0.056 Uiso 1 1 calc R
H33B H 0.4497 0.8208 0.0687 0.056 Uiso 1 1 calc R
H33C H 0.4869 0.8527 0.1450 0.056 Uiso 1 1 calc R
C34 C 0.64636(19) 0.78303(10) 0.24375(12) 0.0328(5) Uani 1 1 d .
H34A H 0.7215 0.7674 0.2662 0.049 Uiso 1 1 calc R
H34B H 0.5956 0.7591 0.2505 0.049 Uiso 1 1 calc R
H34C H 0.6500 0.8168 0.2682 0.049 Uiso 1 1 calc R
C35 C 0.93643(18) 0.78785(8) 0.26145(11) 0.0243(4) Uani 1 1 d .
H35A H 1.0062 0.8029 0.2684 0.029 Uiso 1 1 d R
H35B H 0.8820 0.8100 0.2659 0.029 Uiso 1 1 d R
C36 C 0.91371(17) 0.73257(7) 0.24450(11) 0.0208(4) Uani 1 1 d .
H36 H 0.8440 0.7175 0.2376 0.025 Uiso 1 1 d R
C37 C 0.99344(16) 0.70010(8) 0.23794(10) 0.0213(4) Uani 1 1 d .
H37 H 1.0670 0.7149 0.2534 0.026 Uiso 1 1 d R
C38 C 0.97161(17) 0.64379(7) 0.20847(11) 0.0215(4) Uani 1 1 d .
H38A H 1.0219 0.6362 0.1874 0.026 Uiso 1 1 calc R
H38B H 0.8935 0.6417 0.1666 0.026 Uiso 1 1 calc R
C39 C 1.12159(16) 0.58736(7) 0.34426(11) 0.0209(4) Uani 1 1 d .
C40 C 1.21787(17) 0.59209(8) 0.33480(11) 0.0265(4) Uani 1 1 d .
C41 C 1.32876(17) 0.58086(9) 0.39113(13) 0.0307(5) Uani 1 1 d .
C42 C 1.34964(17) 0.56427(8) 0.46246(12) 0.0286(4) Uani 1 1 d .
C43 C 1.25792(18) 0.55849(8) 0.47520(11) 0.0263(4) Uani 1 1 d .
C44 C 1.14834(17) 0.56914(8) 0.41702(11) 0.0229(4) Uani 1 1 d .
C45 C 0.96131(16) 0.53499(8) 0.22951(11) 0.0220(4) Uani 1 1 d .
C46 C 0.91937(18) 0.49245(8) 0.25348(11) 0.0268(4) Uani 1 1 d .
C47 C 0.89226(19) 0.44240(8) 0.21946(12) 0.0312(5) Uani 1 1 d .
C48 C 0.9102(2) 0.43159(8) 0.15905(13) 0.0348(5) Uani 1 1 d .
C49 C 0.9559(2) 0.47105(10) 0.13423(14) 0.0392(5) Uani 1 1 d .
C50 C 0.98049(19) 0.52097(9) 0.16942(13) 0.0305(5) Uani 1 1 d .
C51 C 0.89627(16) 0.61222(7) 0.29961(10) 0.0202(4) Uani 1 1 d .
C52 C 0.92191(16) 0.64782(7) 0.35959(10) 0.0210(4) Uani 1 1 d .
C53 C 0.84336(17) 0.66676(8) 0.37991(11) 0.0239(4) Uani 1 1 d .
C54 C 0.73138(17) 0.65013(8) 0.33969(11) 0.0258(4) Uani 1 1 d .
C55 C 0.69984(17) 0.61530(8) 0.27873(11) 0.0262(4) Uani 1 1 d .
C56 C 0.78069(17) 0.59845(8) 0.25953(11) 0.0224(4) Uani 1 1 d .
B1 B 0.98964(18) 0.59523(8) 0.27173(12) 0.0195(4) Uani 1 1 d .
O1S O 0.6183(2) 0.94584(10) 0.23473(15) 0.0752(7) Uani 1 1 d .
C1S C 0.7571(3) 0.93989(14) 0.1929(2) 0.0739(10) Uani 1 1 d .
H1S1 H 0.7698 0.9022 0.2042 0.111 Uiso 1 1 calc R
H1S2 H 0.8264 0.9563 0.1996 0.111 Uiso 1 1 calc R
H1S3 H 0.6976 0.9446 0.1409 0.111 Uiso 1 1 calc R
C2S C 0.7231(4) 0.96498(17) 0.2443(3) 0.0919(13) Uani 1 1 d .
H2S1 H 0.7820 0.9586 0.2968 0.110 Uiso 1 1 calc R
H2S2 H 0.7174 1.0035 0.2358 0.110 Uiso 1 1 calc R
C3S C 0.5729(5) 0.9731(2) 0.2732(4) 0.121(2) Uani 1 1 d .
H3S1 H 0.5632 1.0105 0.2575 0.146 Uiso 1 1 calc R
H3S2 H 0.6272 0.9718 0.3276 0.146 Uiso 1 1 calc R
C4S C 0.4612(4) 0.9519(2) 0.2607(3) 0.1087(17) Uani 1 1 d .
H4S1 H 0.4043 0.9570 0.2081 0.163 Uiso 1 1 calc R
H4S2 H 0.4387 0.9708 0.2932 0.163 Uiso 1 1 calc R
H4S3 H 0.4685 0.9143 0.2729 0.163 Uiso 1 1 calc R
O2S O 0.5291(2) 0.49648(9) 0.97681(15) 0.0771(7) Uani 1 1 d .
C6S C 0.6406(3) 0.47494(13) 1.01955(19) 0.0603(8) Uani 1 1 d .
H6S1 H 0.6373 0.4405 1.0412 0.072 Uiso 1 1 calc R
H6S2 H 0.6880 0.4990 1.0613 0.072 Uiso 1 1 calc R
C5S C 0.6918(5) 0.4679(2) 0.9662(4) 0.157(3) Uani 1 1 d .
H5S1 H 0.6426 0.4453 0.9238 0.236 Uiso 1 1 calc R
H5S2 H 0.7660 0.4516 0.9939 0.236 Uiso 1 1 calc R
H5S3 H 0.6988 0.5025 0.9474 0.236 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N2 Fe1 C36 143.78(7) .
N2 Fe1 C35 107.37(7) .
C36 Fe1 C35 39.73(8) .
N2 Fe1 N3 77.98(6) .
C36 Fe1 N3 125.21(7) .
C35 Fe1 N3 116.67(7) .
N2 Fe1 N1 77.46(6) .
C36 Fe1 N1 90.89(7) .
C35 Fe1 N1 97.88(7) .
N3 Fe1 N1 142.23(6) .
N2 Fe1 C37 168.14(7) .
C36 Fe1 C37 37.92(7) .
C35 Fe1 C37 68.90(7) .
N3 Fe1 C37 93.49(7) .
N1 Fe1 C37 113.92(6) .
C2 N1 C23 119.48(15) .
C2 N1 Fe1 113.17(12) .
C23 N1 Fe1 126.46(11) .
C3 N2 C7 118.70(15) .
C3 N2 Fe1 120.69(12) .
C7 N2 Fe1 119.82(12) .
C8 N3 C11 117.27(15) .
C8 N3 Fe1 113.28(12) .
C11 N3 Fe1 129.04(12) .
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
N1 C2 C3 114.92(16) .
N1 C2 C1 125.92(17) .
C3 C2 C1 118.94(16) .
N2 C3 C4 121.08(17) .
N2 C3 C2 112.40(16) .
C4 C3 C2 126.24(17) .
C5 C4 C3 119.44(18) .
C5 C4 H4 120.3 .
C3 C4 H4 120.3 .
C4 C5 C6 119.17(18) .
C4 C5 H5 120.4 .
C6 C5 H5 120.4 .
C7 C6 C5 119.41(17) .
C7 C6 H6 120.3 .
C5 C6 H6 120.3 .
N2 C7 C6 121.21(17) .
N2 C7 C8 112.28(16) .
C6 C7 C8 126.25(17) .
N3 C8 C7 115.04(16) .
N3 C8 C9 125.73(17) .
C7 C8 C9 119.05(17) .
C8 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C8 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C12 C11 C16 121.99(18) .
C12 C11 N3 117.49(17) .
C16 C11 N3 120.50(17) .
C13 C12 C11 118.00(19) .
C13 C12 C20 120.08(18) .
C11 C12 C20 121.84(17) .
C14 C13 C12 121.37(19) .
C14 C13 H13 119.3 .
C12 C13 H13 119.3 .
C13 C14 C15 119.69(19) .
C13 C14 H14 120.2 .
C15 C14 H14 120.2 .
C14 C15 C16 121.66(19) .
C14 C15 H15 119.2 .
C16 C15 H15 119.2 .
C15 C16 C11 117.26(19) .
C15 C16 C17 119.39(18) .
C11 C16 C17 123.33(17) .
C16 C17 C18 112.1(2) .
C16 C17 C19 111.46(19) .
C18 C17 C19 109.20(19) .
C16 C17 H17 108.0 .
C18 C17 H17 108.0 .
C19 C17 H17 108.0 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C22 C20 C12 112.73(19) .
C22 C20 C21 109.25(19) .
C12 C20 C21 110.27(19) .
C22 C20 H20 108.2 .
C12 C20 H20 108.2 .
C21 C20 H20 108.2 .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C20 C22 H22A 109.5 .
C20 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C20 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C28 C23 C24 121.38(17) .
C28 C23 N1 116.99(16) .
C24 C23 N1 121.57(17) .
C25 C24 C23 117.79(19) .
C25 C24 C32 117.60(18) .
C23 C24 C32 124.60(17) .
C26 C25 C24 121.43(19) .
C26 C25 H25 119.3 .
C24 C25 H25 119.3 .
C25 C26 C27 120.27(19) .
C25 C26 H26 119.9 .
C27 C26 H26 119.9 .
C26 C27 C28 121.2(2) .
C26 C27 H27 119.4 .
C28 C27 H27 119.4 .
C27 C28 C23 117.93(18) .
C27 C28 C29 121.28(18) .
C23 C28 C29 120.78(17) .
C28 C29 C31 112.81(17) .
C28 C29 C30 111.81(16) .
C31 C29 C30 109.42(17) .
C28 C29 H29 107.5 .
C31 C29 H29 107.5 .
C30 C29 H29 107.5 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C24 C32 C34 111.87(17) .
C24 C32 C33 111.95(17) .
C34 C32 C33 108.55(17) .
C24 C32 H32 108.1 .
C34 C32 H32 108.1 .
C33 C32 H32 108.1 .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C32 C34 H34A 109.5 .
C32 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C32 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C36 C35 Fe1 69.19(11) .
C36 C35 H35A 120.0 .
Fe1 C35 H35A 77.5 .
C36 C35 H35B 120.0 .
Fe1 C35 H35B 124.8 .
H35A C35 H35B 120.0 .
C37 C36 C35 120.08(18) .
C37 C36 Fe1 76.38(11) .
C35 C36 Fe1 71.08(11) .
C37 C36 H36 119.9 .
C35 C36 H36 120.0 .
Fe1 C36 H36 124.1 .
C36 C37 C38 124.71(17) .
C36 C37 Fe1 65.70(10) .
C38 C37 Fe1 120.71(12) .
C36 C37 H37 117.6 .
C38 C37 H37 117.7 .
Fe1 C37 H37 83.9 .
C37 C38 B1 116.71(15) .
C37 C38 H38A 108.1 .
B1 C38 H38A 108.1 .
C37 C38 H38B 108.1 .
B1 C38 H38B 108.1 .
H38A C38 H38B 107.3 .
C44 C39 C40 112.57(17) .
C44 C39 B1 124.93(17) .
C40 C39 B1 122.03(17) .
F1 C40 C41 115.52(18) .
F1 C40 C39 119.91(17) .
C41 C40 C39 124.53(19) .
F2 C41 C42 119.55(19) .
F2 C41 C40 120.47(19) .
C42 C41 C40 119.97(19) .
F3 C42 C41 120.96(19) .
F3 C42 C43 120.78(19) .
C41 C42 C43 118.24(19) .
F4 C43 C42 119.50(18) .
F4 C43 C44 120.50(19) .
C42 C43 C44 120.00(19) .
F5 C44 C43 114.79(17) .
F5 C44 C39 120.55(17) .
C43 C44 C39 124.66(18) .
C46 C45 C50 112.49(18) .
C46 C45 B1 122.71(17) .
C50 C45 B1 124.76(18) .
F10 C46 C47 114.93(18) .
F10 C46 C45 120.19(17) .
C47 C46 C45 124.86(19) .
F9 C47 C48 119.40(19) .
F9 C47 C46 120.9(2) .
C48 C47 C46 119.7(2) .
F8 C48 C47 120.5(2) .
F8 C48 C49 120.8(2) .
C47 C48 C49 118.66(19) .
F7 C49 C48 120.3(2) .
F7 C49 C50 120.0(2) .
C48 C49 C50 119.7(2) .
F6 C50 C49 114.16(19) .
F6 C50 C45 121.37(18) .
C49 C50 C45 124.5(2) .
C52 C51 C56 112.98(17) .
C52 C51 B1 122.92(17) .
C56 C51 B1 123.55(16) .
F11 C52 C53 115.35(16) .
F11 C52 C51 120.13(16) .
C53 C52 C51 124.51(18) .
F12 C53 C54 119.64(17) .
F12 C53 C52 120.76(18) .
C54 C53 C52 119.60(18) .
F13 C54 C53 120.89(18) .
F13 C54 C55 120.28(18) .
C53 C54 C55 118.83(18) .
F14 C55 C56 121.02(18) .
F14 C55 C54 119.51(17) .
C56 C55 C54 119.47(18) .
F15 C56 C55 115.24(17) .
F15 C56 C51 120.24(17) .
C55 C56 C51 124.52(18) .
C51 B1 C39 113.10(15) .
C51 B1 C45 112.16(15) .
C39 B1 C45 102.61(14) .
C51 B1 C38 102.41(14) .
C39 B1 C38 116.34(16) .
C45 B1 C38 110.55(15) .
C3S O1S C2S 116.2(3) .
C2S C1S H1S1 109.5 .
C2S C1S H1S2 109.5 .
H1S1 C1S H1S2 109.5 .
C2S C1S H1S3 109.5 .
H1S1 C1S H1S3 109.5 .
H1S2 C1S H1S3 109.5 .
O1S C2S C1S 113.2(3) .
O1S C2S H2S1 108.9 .
C1S C2S H2S1 108.9 .
O1S C2S H2S2 108.9 .
C1S C2S H2S2 108.9 .
H2S1 C2S H2S2 107.7 .
O1S C3S C4S 114.5(4) .
O1S C3S H3S1 108.6 .
C4S C3S H3S1 108.6 .
O1S C3S H3S2 108.6 .
C4S C3S H3S2 108.6 .
H3S1 C3S H3S2 107.6 .
C3S C4S H4S1 109.5 .
C3S C4S H4S2 109.5 .
H4S1 C4S H4S2 109.5 .
C3S C4S H4S3 109.5 .
H4S1 C4S H4S3 109.5 .
H4S2 C4S H4S3 109.5 .
C6S O2S O2S 112.8(3) 3_667
O2S C6S C5S 108.6(3) .
O2S C6S H6S1 110.0 .
C5S C6S H6S1 110.0 .
O2S C6S H6S2 110.0 .
C5S C6S H6S2 110.0 .
H6S1 C6S H6S2 108.3 .
C6S C5S H5S1 109.5 .
C6S C5S H5S2 109.5 .
H5S1 C5S H5S2 109.5 .
C6S C5S H5S3 109.5 .
H5S1 C5S H5S3 109.5 .
H5S2 C5S H5S3 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.8997(15) .
Fe1 C36 2.0658(18) .
Fe1 C35 2.0906(19) .
Fe1 N3 2.1033(15) .
Fe1 N1 2.1255(15) .
Fe1 C37 2.2028(18) .
F1 C40 1.345(2) .
F2 C41 1.351(2) .
F3 C42 1.340(2) .
F4 C43 1.351(2) .
F5 C44 1.356(2) .
F6 C50 1.352(3) .
F7 C49 1.348(3) .
F8 C48 1.348(2) .
F9 C47 1.349(3) .
F10 C46 1.356(2) .
F11 C52 1.355(2) .
F12 C53 1.350(2) .
F13 C54 1.347(2) .
F14 C55 1.346(2) .
F15 C56 1.353(2) .
N1 C2 1.312(2) .
N1 C23 1.440(2) .
N2 C3 1.362(2) .
N2 C7 1.366(2) .
N3 C8 1.306(2) .
N3 C11 1.449(2) .
C1 C2 1.495(3) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.451(3) .
C3 C4 1.390(3) .
C4 C5 1.386(3) .
C4 H4 0.9300 .
C5 C6 1.388(3) .
C5 H5 0.9300 .
C6 C7 1.385(3) .
C6 H6 0.9300 .
C7 C8 1.450(3) .
C8 C9 1.499(3) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C11 C12 1.398(3) .
C11 C16 1.405(3) .
C12 C13 1.392(3) .
C12 C20 1.521(3) .
C13 C14 1.378(3) .
C13 H13 0.9300 .
C14 C15 1.380(3) .
C14 H14 0.9300 .
C15 C16 1.396(3) .
C15 H15 0.9300 .
C16 C17 1.522(3) .
C17 C18 1.530(3) .
C17 C19 1.532(3) .
C17 H17 0.9800 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C22 1.514(3) .
C20 C21 1.528(4) .
C20 H20 0.9800 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C28 1.410(3) .
C23 C24 1.411(3) .
C24 C25 1.395(3) .
C24 C32 1.524(3) .
C25 C26 1.370(3) .
C25 H25 0.9300 .
C26 C27 1.386(3) .
C26 H26 0.9300 .
C27 C28 1.389(3) .
C27 H27 0.9300 .
C28 C29 1.526(3) .
C29 C31 1.526(3) .
C29 C30 1.534(3) .
C29 H29 0.9800 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C34 1.533(3) .
C32 C33 1.542(3) .
C32 H32 0.9800 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.413(3) .
C35 H35A 0.9500 .
C35 H35B 0.9500 .
C36 C37 1.393(3) .
C36 H36 0.9499 .
C37 C38 1.491(3) .
C37 H37 0.9500 .
C38 B1 1.678(3) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C44 1.392(3) .
C39 C40 1.393(3) .
C39 B1 1.661(3) .
C40 C41 1.384(3) .
C41 C42 1.375(3) .
C42 C43 1.375(3) .
C43 C44 1.381(3) .
C45 C46 1.387(3) .
C45 C50 1.388(3) .
C45 B1 1.669(3) .
C46 C47 1.379(3) .
C47 C48 1.366(3) .
C48 C49 1.370(3) .
C49 C50 1.385(3) .
C51 C52 1.391(3) .
C51 C56 1.393(3) .
C51 B1 1.650(3) .
C52 C53 1.379(3) .
C53 C54 1.373(3) .
C54 C55 1.382(3) .
C55 C56 1.376(3) .
O1S C3S 1.367(5) .
O1S C2S 1.401(4) .
C1S C2S 1.452(5) .
C1S H1S1 0.9600 .
C1S H1S2 0.9600 .
C1S H1S3 0.9600 .
C2S H2S1 0.9700 .
C2S H2S2 0.9700 .
C3S C4S 1.485(6) .
C3S H3S1 0.9700 .
C3S H3S2 0.9700 .
C4S H4S1 0.9600 .
C4S H4S2 0.9600 .
C4S H4S3 0.9600 .
O2S C6S 1.413(4) .
O2S O2S 1.481(5) 3_667
C6S C5S 1.531(8) .
C6S H6S1 0.9700 .
C6S H6S2 0.9700 .
C5S H5S1 0.9600 .
C5S H5S2 0.9600 .
C5S H5S3 0.9600 .
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
N2 Fe1 N1 C2 -10.55(12) .
C36 Fe1 N1 C2 134.85(13) .
C35 Fe1 N1 C2 95.59(13) .
N3 Fe1 N1 C2 -61.10(16) .
C37 Fe1 N1 C2 165.95(12) .
N2 Fe1 N1 C23 -179.62(15) .
C36 Fe1 N1 C23 -34.22(15) .
C35 Fe1 N1 C23 -73.48(15) .
N3 Fe1 N1 C23 129.82(14) .
C37 Fe1 N1 C23 -3.12(16) .
C36 Fe1 N2 C3 -64.84(18) .
C35 Fe1 N2 C3 -85.35(14) .
N3 Fe1 N2 C3 160.18(14) .
N1 Fe1 N2 C3 9.10(13) .
C37 Fe1 N2 C3 -155.1(3) .
C36 Fe1 N2 C7 125.51(15) .
C35 Fe1 N2 C7 105.00(14) .
N3 Fe1 N2 C7 -9.47(13) .
N1 Fe1 N2 C7 -160.55(14) .
C37 Fe1 N2 C7 35.2(4) .
N2 Fe1 N3 C8 11.56(12) .
C36 Fe1 N3 C8 -137.68(13) .
C35 Fe1 N3 C8 -92.01(14) .
N1 Fe1 N3 C8 61.98(16) .
C37 Fe1 N3 C8 -160.12(13) .
N2 Fe1 N3 C11 -176.11(16) .
C36 Fe1 N3 C11 34.65(18) .
C35 Fe1 N3 C11 80.32(16) .
N1 Fe1 N3 C11 -125.69(15) .
C37 Fe1 N3 C11 12.21(16) .
C23 N1 C2 C3 -179.77(15) .
Fe1 N1 C2 C3 10.32(19) .
C23 N1 C2 C1 -5.2(3) .
Fe1 N1 C2 C1 -175.12(14) .
C7 N2 C3 C4 -10.9(2) .
Fe1 N2 C3 C4 179.32(13) .
C7 N2 C3 C2 163.38(15) .
Fe1 N2 C3 C2 -6.4(2) .
N1 C2 C3 N2 -3.5(2) .
C1 C2 C3 N2 -178.45(15) .
N1 C2 C3 C4 170.45(17) .
C1 C2 C3 C4 -4.5(3) .
N2 C3 C4 C5 3.8(3) .
C2 C3 C4 C5 -169.67(18) .
C3 C4 C5 C6 3.6(3) .
C4 C5 C6 C7 -3.6(3) .
C3 N2 C7 C6 10.8(2) .
Fe1 N2 C7 C6 -179.31(13) .
C3 N2 C7 C8 -163.68(15) .
Fe1 N2 C7 C8 6.2(2) .
C5 C6 C7 N2 -3.6(3) .
C5 C6 C7 C8 170.10(18) .
C11 N3 C8 C7 175.04(15) .
Fe1 N3 C8 C7 -11.66(19) .
C11 N3 C8 C9 -0.1(3) .
Fe1 N3 C8 C9 173.17(15) .
N2 C7 C8 N3 4.4(2) .
C6 C7 C8 N3 -169.74(17) .
N2 C7 C8 C9 179.96(16) .
C6 C7 C8 C9 5.8(3) .
C8 N3 C11 C12 -94.0(2) .
Fe1 N3 C11 C12 93.90(19) .
C8 N3 C11 C16 84.1(2) .
Fe1 N3 C11 C16 -88.0(2) .
C16 C11 C12 C13 -1.1(3) .
N3 C11 C12 C13 176.98(17) .
C16 C11 C12 C20 -177.74(19) .
N3 C11 C12 C20 0.3(3) .
C11 C12 C13 C14 -0.3(3) .
C20 C12 C13 C14 176.4(2) .
C12 C13 C14 C15 0.8(3) .
C13 C14 C15 C16 0.1(3) .
C14 C15 C16 C11 -1.4(3) .
C14 C15 C16 C17 179.9(2) .
C12 C11 C16 C15 1.9(3) .
N3 C11 C16 C15 -176.11(17) .
C12 C11 C16 C17 -179.48(19) .
N3 C11 C16 C17 2.5(3) .
C15 C16 C17 C18 -55.9(3) .
C11 C16 C17 C18 125.5(2) .
C15 C16 C17 C19 66.9(3) .
C11 C16 C17 C19 -111.7(2) .
C13 C12 C20 C22 54.2(3) .
C11 C12 C20 C22 -129.2(2) .
C13 C12 C20 C21 -68.2(3) .
C11 C12 C20 C21 108.4(2) .
C2 N1 C23 C28 118.36(19) .
Fe1 N1 C23 C28 -73.2(2) .
C2 N1 C23 C24 -64.6(2) .
Fe1 N1 C23 C24 103.88(18) .
C28 C23 C24 C25 -1.0(3) .
N1 C23 C24 C25 -177.92(17) .
C28 C23 C24 C32 178.28(17) .
N1 C23 C24 C32 1.3(3) .
C23 C24 C25 C26 0.0(3) .
C32 C24 C25 C26 -179.33(19) .
C24 C25 C26 C27 0.6(3) .
C25 C26 C27 C28 -0.1(3) .
C26 C27 C28 C23 -0.9(3) .
C26 C27 C28 C29 -179.74(19) .
C24 C23 C28 C27 1.4(3) .
N1 C23 C28 C27 178.48(16) .
C24 C23 C28 C29 -179.71(17) .
N1 C23 C28 C29 -2.6(3) .
C27 C28 C29 C31 -18.8(3) .
C23 C28 C29 C31 162.35(18) .
C27 C28 C29 C30 105.0(2) .
C23 C28 C29 C30 -73.8(2) .
C25 C24 C32 C34 65.2(2) .
C23 C24 C32 C34 -114.0(2) .
C25 C24 C32 C33 -56.9(2) .
C23 C24 C32 C33 123.9(2) .
N2 Fe1 C35 C36 161.10(11) .
N3 Fe1 C35 C36 -113.90(12) .
N1 Fe1 C35 C36 81.84(12) .
C37 Fe1 C35 C36 -30.83(11) .
Fe1 C35 C36 C37 60.91(16) .
N2 Fe1 C36 C37 -160.46(12) .
C35 Fe1 C36 C37 -128.91(17) .
N3 Fe1 C36 C37 -38.31(14) .
N1 Fe1 C36 C37 129.80(11) .
N2 Fe1 C36 C35 -31.55(18) .
N3 Fe1 C36 C35 90.60(13) .
N1 Fe1 C36 C35 -101.29(12) .
C37 Fe1 C36 C35 128.91(17) .
C35 C36 C37 C38 -169.92(17) .
Fe1 C36 C37 C38 -111.65(17) .
C35 C36 C37 Fe1 -58.27(15) .
N2 Fe1 C37 C36 106.0(3) .
C35 Fe1 C37 C36 32.22(12) .
N3 Fe1 C37 C36 149.51(11) .
N1 Fe1 C37 C36 -57.19(13) .
N2 Fe1 C37 C38 -136.8(3) .
C36 Fe1 C37 C38 117.3(2) .
C35 Fe1 C37 C38 149.50(17) .
N3 Fe1 C37 C38 -93.21(15) .
N1 Fe1 C37 C38 60.10(16) .
C36 C37 C38 B1 -84.2(2) .
Fe1 C37 C38 B1 -164.40(12) .
C44 C39 C40 F1 176.69(18) .
B1 C39 C40 F1 4.2(3) .
C44 C39 C40 C41 -0.9(3) .
B1 C39 C40 C41 -173.40(19) .
F1 C40 C41 F2 0.4(3) .
C39 C40 C41 F2 178.05(19) .
F1 C40 C41 C42 -178.34(19) .
C39 C40 C41 C42 -0.7(3) .
F2 C41 C42 F3 1.1(3) .
C40 C41 C42 F3 179.80(19) .
F2 C41 C42 C43 -177.69(19) .
C40 C41 C42 C43 1.1(3) .
F3 C42 C43 F4 0.8(3) .
C41 C42 C43 F4 179.57(18) .
F3 C42 C43 C44 -178.59(18) .
C41 C42 C43 C44 0.2(3) .
F4 C43 C44 F5 -1.7(3) .
C42 C43 C44 F5 177.70(17) .
F4 C43 C44 C39 178.68(18) .
C42 C43 C44 C39 -1.9(3) .
C40 C39 C44 F5 -177.42(17) .
B1 C39 C44 F5 -5.2(3) .
C40 C39 C44 C43 2.2(3) .
B1 C39 C44 C43 174.44(18) .
C50 C45 C46 F10 177.63(18) .
B1 C45 C46 F10 -0.1(3) .
C50 C45 C46 C47 -3.8(3) .
B1 C45 C46 C47 178.46(19) .
F10 C46 C47 F9 2.3(3) .
C45 C46 C47 F9 -176.34(19) .
F10 C46 C47 C48 -179.09(19) .
C45 C46 C47 C48 2.3(3) .
F9 C47 C48 F8 -0.3(3) .
C46 C47 C48 F8 -179.0(2) .
F9 C47 C48 C49 179.2(2) .
C46 C47 C48 C49 0.5(3) .
F8 C48 C49 F7 -1.9(4) .
C47 C48 C49 F7 178.6(2) .
F8 C48 C49 C50 178.1(2) .
C47 C48 C49 C50 -1.4(4) .
F7 C49 C50 F6 -0.6(3) .
C48 C49 C50 F6 179.3(2) .
F7 C49 C50 C45 179.6(2) .
C48 C49 C50 C45 -0.5(4) .
C46 C45 C50 F6 -176.87(19) .
B1 C45 C50 F6 0.8(3) .
C46 C45 C50 C49 2.9(3) .
B1 C45 C50 C49 -179.4(2) .
C56 C51 C52 F11 -177.22(15) .
B1 C51 C52 F11 -5.4(3) .
C56 C51 C52 C53 1.9(3) .
B1 C51 C52 C53 173.74(17) .
F11 C52 C53 F12 -1.0(3) .
C51 C52 C53 F12 179.81(16) .
F11 C52 C53 C54 179.40(16) .
C51 C52 C53 C54 0.2(3) .
F12 C53 C54 F13 -0.4(3) .
C52 C53 C54 F13 179.17(17) .
F12 C53 C54 C55 179.36(17) .
C52 C53 C54 C55 -1.1(3) .
F13 C54 C55 F14 -1.2(3) .
C53 C54 C55 F14 179.05(17) .
F13 C54 C55 C56 179.38(17) .
C53 C54 C55 C56 -0.4(3) .
F14 C55 C56 F15 3.0(3) .
C54 C55 C56 F15 -177.52(17) .
F14 C55 C56 C51 -176.56(17) .
C54 C55 C56 C51 2.9(3) .
C52 C51 C56 F15 176.93(16) .
B1 C51 C56 F15 5.2(3) .
C52 C51 C56 C55 -3.5(3) .
B1 C51 C56 C55 -175.25(18) .
C52 C51 B1 C39 38.9(2) .
C56 C51 B1 C39 -150.16(17) .
C52 C51 B1 C45 154.35(17) .
C56 C51 B1 C45 -34.7(2) .
C52 C51 B1 C38 -87.1(2) .
C56 C51 B1 C38 83.8(2) .
C44 C39 B1 C51 31.7(2) .
C40 C39 B1 C51 -156.68(17) .
C44 C39 B1 C45 -89.3(2) .
C40 C39 B1 C45 82.3(2) .
C44 C39 B1 C38 149.90(18) .
C40 C39 B1 C38 -38.5(2) .
C46 C45 B1 C51 -36.8(2) .
C50 C45 B1 C51 145.80(19) .
C46 C45 B1 C39 84.9(2) .
C50 C45 B1 C39 -92.5(2) .
C46 C45 B1 C38 -150.38(18) .
C50 C45 B1 C38 32.2(3) .
C37 C38 B1 C51 60.1(2) .
C37 C38 B1 C39 -63.8(2) .
C37 C38 B1 C45 179.75(16) .
C3S O1S C2S C1S -170.8(4) .
C2S O1S C3S C4S 179.3(5) .
O2S O2S C6S C5S 178.6(3) 3_667
