#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301575.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_4301575
loop_
_publ_author_name
'Leslie D. Field'
'Ruth W. Guest'
'Khuong Q. Vuong'
'Scott J. Dalgarno'
'Paul Jensen'
_publ_section_title
;
Iron(0) and Ruthenium(0) Complexes of Dinitrogen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2246
_journal_page_last               2253
_journal_paper_doi               10.1021/ic8019827
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H54 Cl Fe P4, C24 H20 B'
_chemical_formula_sum            'C48 H74 B Cl Fe P4'
_chemical_formula_weight         877.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 105.816(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6683(6)
_cell_length_b                   11.3881(3)
_cell_length_c                   24.6295(8)
_cell_measurement_reflns_used    6795
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1055
_cell_measurement_theta_min      2.4806
_cell_volume                     4768.0(3)
_computing_cell_refinement       'SAINT Ver. 6.45A  (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 Ver. 2.1-RC13 (Bruker-AXS, 2006)'
_computing_data_reduction        'SAINT Ver. 6.45A'
_computing_molecular_graphics
;
X-Seed (Barbour, 2001), SHELXTL Ver. 6.14 (Bruker-AXS, 2003)
;
_computing_publication_material  'modiCIFer-12162005 (Guzei, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius FR591 Kappa APEX II'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            85049
_diffrn_reflns_theta_full        33.08
_diffrn_reflns_theta_max         33.08
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian (Coppens et al., 1965), XPREP  (Bruker, 1995)
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         18045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+1.1569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                14566
_reflns_number_total             18045
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic8019827_si_001_1.cif
_cod_data_source_block           ldf6pj18
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc     '
_cod_original_sg_symbol_H-M      'P 1 21/c 1  '
_cod_database_code               4301575
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 0.193389(8) 0.619774(12) 0.318875(6) 0.01360(3) Uani 1 1 d . . .
Cl1 Cl 0.070609(16) 0.68211(2) 0.279440(12) 0.02252(6) Uani 1 1 d . . .
P1 P 0.179046(17) 0.42658(2) 0.281767(12) 0.01708(5) Uani 1 1 d . . .
P2 P 0.316082(15) 0.56055(2) 0.356662(11) 0.01428(5) Uani 1 1 d . . .
P3 P 0.256999(16) 0.76369(2) 0.278455(12) 0.01586(5) Uani 1 1 d . . .
P4 P 0.198455(17) 0.65336(2) 0.415755(12) 0.01704(5) Uani 1 1 d . . .
C1 C 0.15441(9) 0.27724(11) 0.18575(6) 0.0325(3) Uani 1 1 d . . .
H1A H 0.1248 0.2216 0.2024 0.049 Uiso 1 1 calc R . .
H1B H 0.2106 0.2585 0.1986 0.049 Uiso 1 1 calc R . .
H1C H 0.1365 0.2716 0.1445 0.049 Uiso 1 1 calc R . .
C2 C 0.14084(7) 0.40285(10) 0.20415(5) 0.0224(2) Uani 1 1 d . . .
H2 H 0.1715 0.4562 0.1858 0.027 Uiso 1 1 calc R . .
C3 C 0.05420(8) 0.43703(12) 0.18085(5) 0.0286(3) Uani 1 1 d . . .
H3A H 0.0407 0.4397 0.1395 0.043 Uiso 1 1 calc R . .
H3B H 0.0454 0.5145 0.1954 0.043 Uiso 1 1 calc R . .
H3C H 0.0211 0.3788 0.1927 0.043 Uiso 1 1 calc R . .
C4 C 0.16402(9) 0.26480(13) 0.36609(6) 0.0365(3) Uani 1 1 d . . .
H4A H 0.1857 0.3246 0.3947 0.055 Uiso 1 1 calc R . .
H4B H 0.2071 0.2186 0.3589 0.055 Uiso 1 1 calc R . .
H4C H 0.1289 0.2129 0.3797 0.055 Uiso 1 1 calc R . .
C5 C 0.11792(7) 0.32458(10) 0.31149(5) 0.0243(2) Uani 1 1 d . . .
H5 H 0.0980 0.2615 0.2829 0.029 Uiso 1 1 calc R . .
C6 C 0.04651(8) 0.38757(12) 0.32112(6) 0.0294(3) Uani 1 1 d . . .
H6A H 0.0121 0.3303 0.3322 0.044 Uiso 1 1 calc R . .
H6B H 0.0176 0.4269 0.2862 0.044 Uiso 1 1 calc R . .
H6C H 0.0640 0.4460 0.3511 0.044 Uiso 1 1 calc R . .
C7 C 0.27741(7) 0.35834(9) 0.29577(5) 0.0215(2) Uani 1 1 d . . .
H7A H 0.2723 0.2719 0.2971 0.026 Uiso 1 1 calc R . .
H7B H 0.3011 0.3780 0.2648 0.026 Uiso 1 1 calc R . .
C8 C 0.33095(7) 0.40207(9) 0.35184(5) 0.0204(2) Uani 1 1 d . . .
H8A H 0.3866 0.3855 0.3537 0.024 Uiso 1 1 calc R . .
H8B H 0.3180 0.3613 0.3837 0.024 Uiso 1 1 calc R . .
C9 C 0.38813(6) 0.62662(10) 0.32475(5) 0.0196(2) Uani 1 1 d . . .
H9A H 0.4412 0.6234 0.3516 0.023 Uiso 1 1 calc R . .
H9B H 0.3894 0.5829 0.2903 0.023 Uiso 1 1 calc R . .
C10 C 0.36450(7) 0.75431(10) 0.30990(5) 0.0210(2) Uani 1 1 d . . .
H10A H 0.3922 0.7844 0.2828 0.025 Uiso 1 1 calc R . .
H10B H 0.3799 0.8033 0.3444 0.025 Uiso 1 1 calc R . .
C11 C 0.29585(8) 0.65998(11) 0.18516(5) 0.0265(2) Uani 1 1 d . . .
H11A H 0.2846 0.5833 0.1992 0.040 Uiso 1 1 calc R . .
H11B H 0.3512 0.6803 0.2022 0.040 Uiso 1 1 calc R . .
H11C H 0.2855 0.6567 0.1440 0.040 Uiso 1 1 calc R . .
C12 C 0.24300(7) 0.75341(10) 0.20089(5) 0.0205(2) Uani 1 1 d . . .
H12 H 0.2591 0.8308 0.1884 0.025 Uiso 1 1 calc R . .
C13 C 0.15698(8) 0.73374(13) 0.16779(5) 0.0301(3) Uani 1 1 d . . .
H13A H 0.1523 0.7368 0.1272 0.045 Uiso 1 1 calc R . .
H13B H 0.1241 0.7951 0.1776 0.045 Uiso 1 1 calc R . .
H13C H 0.1396 0.6567 0.1774 0.045 Uiso 1 1 calc R . .
C14 C 0.15617(9) 0.96365(12) 0.26292(7) 0.0355(3) Uani 1 1 d . . .
H14A H 0.1484 1.0414 0.2775 0.053 Uiso 1 1 calc R . .
H14B H 0.1190 0.9079 0.2718 0.053 Uiso 1 1 calc R . .
H14C H 0.1472 0.9680 0.2219 0.053 Uiso 1 1 calc R . .
C15 C 0.24032(7) 0.92238(9) 0.29026(5) 0.0220(2) Uani 1 1 d . . .
H15 H 0.2493 0.9322 0.3319 0.026 Uiso 1 1 calc R . .
C16 C 0.29988(9) 1.00331(11) 0.27344(6) 0.0320(3) Uani 1 1 d . . .
H16A H 0.2935 0.9967 0.2328 0.048 Uiso 1 1 calc R . .
H16B H 0.3534 0.9800 0.2940 0.048 Uiso 1 1 calc R . .
H16C H 0.2906 1.0847 0.2828 0.048 Uiso 1 1 calc R . .
C17 C 0.35232(6) 0.59137(10) 0.43242(5) 0.0193(2) Uani 1 1 d . . .
H17A H 0.3965 0.5381 0.4501 0.023 Uiso 1 1 calc R . .
H17B H 0.3713 0.6734 0.4385 0.023 Uiso 1 1 calc R . .
C18 C 0.28412(7) 0.57219(10) 0.45851(5) 0.0196(2) Uani 1 1 d . . .
H18A H 0.2984 0.6012 0.4979 0.024 Uiso 1 1 calc R . .
H18B H 0.2717 0.4875 0.4588 0.024 Uiso 1 1 calc R . .
C19 C 0.13293(9) 0.62338(14) 0.50990(6) 0.0357(3) Uani 1 1 d . . .
H19A H 0.1246 0.7066 0.5166 0.054 Uiso 1 1 calc R . .
H19B H 0.1871 0.6015 0.5296 0.054 Uiso 1 1 calc R . .
H19C H 0.0962 0.5755 0.5240 0.054 Uiso 1 1 calc R . .
C20 C 0.11856(7) 0.60214(11) 0.44603(5) 0.0239(2) Uani 1 1 d . . .
H20 H 0.1173 0.5148 0.4415 0.029 Uiso 1 1 calc R . .
C21 C 0.03569(8) 0.64403(14) 0.41405(6) 0.0335(3) Uani 1 1 d . . .
H21A H -0.0036 0.5981 0.4263 0.050 Uiso 1 1 calc R . .
H21B H 0.0279 0.6333 0.3734 0.050 Uiso 1 1 calc R . .
H21C H 0.0300 0.7273 0.4221 0.050 Uiso 1 1 calc R . .
C22 C 0.15312(9) 0.89131(12) 0.41262(6) 0.0352(3) Uani 1 1 d . . .
H22A H 0.1161 0.8819 0.4356 0.053 Uiso 1 1 calc R . .
H22B H 0.1269 0.8711 0.3733 0.053 Uiso 1 1 calc R . .
H22C H 0.1712 0.9730 0.4147 0.053 Uiso 1 1 calc R . .
C23 C 0.22388(7) 0.80981(10) 0.43504(5) 0.0235(2) Uani 1 1 d . . .
H23 H 0.2626 0.8323 0.4138 0.028 Uiso 1 1 calc R . .
C24 C 0.26531(9) 0.83613(12) 0.49722(6) 0.0324(3) Uani 1 1 d . . .
H24A H 0.2838 0.9177 0.5009 0.049 Uiso 1 1 calc R . .
H24B H 0.3103 0.7831 0.5104 0.049 Uiso 1 1 calc R . .
H24C H 0.2283 0.8244 0.5200 0.049 Uiso 1 1 calc R . .
C25 C 0.26266(7) 0.28114(10) 0.06434(5) 0.0211(2) Uani 1 1 d . . .
C26 C 0.20344(8) 0.20562(12) 0.03319(6) 0.0284(3) Uani 1 1 d . . .
H26 H 0.2179 0.1291 0.0244 0.034 Uiso 1 1 calc R . .
C27 C 0.12474(8) 0.23843(14) 0.01479(6) 0.0353(3) Uani 1 1 d . . .
H27 H 0.0869 0.1843 -0.0060 0.042 Uiso 1 1 calc R . .
C28 C 0.10095(8) 0.34943(14) 0.02654(6) 0.0355(3) Uani 1 1 d . . .
H28 H 0.0474 0.3725 0.0134 0.043 Uiso 1 1 calc R . .
C29 C 0.15726(8) 0.42597(12) 0.05797(6) 0.0320(3) Uani 1 1 d . . .
H29 H 0.1421 0.5020 0.0669 0.038 Uiso 1 1 calc R . .
C30 C 0.23591(8) 0.39186(11) 0.07650(5) 0.0255(2) Uani 1 1 d . . .
H30 H 0.2730 0.4457 0.0983 0.031 Uiso 1 1 calc R . .
C31 C 0.37580(7) 0.10956(10) 0.08217(4) 0.0193(2) Uani 1 1 d . . .
C32 C 0.33685(8) 0.03280(11) 0.11051(5) 0.0281(3) Uani 1 1 d . . .
H32 H 0.2957 0.0629 0.1245 0.034 Uiso 1 1 calc R . .
C33 C 0.35654(10) -0.08579(12) 0.11875(6) 0.0343(3) Uani 1 1 d . . .
H33 H 0.3287 -0.1342 0.1382 0.041 Uiso 1 1 calc R . .
C34 C 0.41601(9) -0.13418(11) 0.09908(5) 0.0284(3) Uani 1 1 d . . .
H34 H 0.4298 -0.2146 0.1054 0.034 Uiso 1 1 calc R . .
C35 C 0.45479(7) -0.06258(10) 0.07005(5) 0.0219(2) Uani 1 1 d . . .
H35 H 0.4953 -0.0940 0.0557 0.026 Uiso 1 1 calc R . .
C36 C 0.43440(7) 0.05625(9) 0.06178(5) 0.0191(2) Uani 1 1 d . . .
H36 H 0.4616 0.1032 0.0413 0.023 Uiso 1 1 calc R . .
C37 C 0.40485(7) 0.31397(10) 0.13814(5) 0.0203(2) Uani 1 1 d . . .
C38 C 0.41807(8) 0.25763(11) 0.19075(5) 0.0257(2) Uani 1 1 d . . .
H38 H 0.4008 0.1788 0.1917 0.031 Uiso 1 1 calc R . .
C39 C 0.45560(8) 0.31294(13) 0.24168(5) 0.0310(3) Uani 1 1 d . . .
H39 H 0.4632 0.2715 0.2762 0.037 Uiso 1 1 calc R . .
C40 C 0.48187(8) 0.42785(12) 0.24218(6) 0.0305(3) Uani 1 1 d . . .
H40 H 0.5078 0.4655 0.2767 0.037 Uiso 1 1 calc R . .
C41 C 0.46940(8) 0.48655(12) 0.19114(6) 0.0298(3) Uani 1 1 d . . .
H41 H 0.4867 0.5654 0.1906 0.036 Uiso 1 1 calc R . .
C42 C 0.43177(7) 0.43084(10) 0.14060(5) 0.0247(2) Uani 1 1 d . . .
H42 H 0.4239 0.4735 0.1064 0.030 Uiso 1 1 calc R . .
C43 C 0.38740(7) 0.30725(9) 0.02498(5) 0.01902(19) Uani 1 1 d . . .
C44 C 0.33568(8) 0.33764(10) -0.02709(5) 0.0241(2) Uani 1 1 d . . .
H44 H 0.2807 0.3308 -0.0318 0.029 Uiso 1 1 calc R . .
C45 C 0.36220(9) 0.37774(12) -0.07251(5) 0.0304(3) Uani 1 1 d . . .
H45 H 0.3251 0.3983 -0.1070 0.037 Uiso 1 1 calc R . .
C46 C 0.44179(9) 0.38764(11) -0.06753(6) 0.0317(3) Uani 1 1 d . . .
H46 H 0.4598 0.4128 -0.0986 0.038 Uiso 1 1 calc R . .
C47 C 0.49477(8) 0.36026(11) -0.01650(6) 0.0288(3) Uani 1 1 d . . .
H47 H 0.5496 0.3678 -0.0122 0.035 Uiso 1 1 calc R . .
C48 C 0.46795(7) 0.32167(10) 0.02871(5) 0.0233(2) Uani 1 1 d . . .
H48 H 0.5055 0.3044 0.0635 0.028 Uiso 1 1 calc R . .
B1 B 0.35729(8) 0.25202(11) 0.07756(5) 0.0191(2) Uani 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'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 '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
P2 Fe1 Cl1 178.710(13) . . ?
P2 Fe1 P3 82.217(11) . . ?
Cl1 Fe1 P3 96.524(11) . . ?
P2 Fe1 P1 82.477(11) . . ?
Cl1 Fe1 P1 97.937(12) . . ?
P3 Fe1 P1 119.746(11) . . ?
P2 Fe1 P4 82.160(11) . . ?
Cl1 Fe1 P4 98.652(11) . . ?
P3 Fe1 P4 114.676(11) . . ?
P1 Fe1 P4 120.253(11) . . ?
C7 P1 C2 100.93(6) . . ?
C7 P1 C5 106.28(6) . . ?
C2 P1 C5 103.03(5) . . ?
C7 P1 Fe1 108.79(4) . . ?
C2 P1 Fe1 120.04(4) . . ?
C5 P1 Fe1 116.05(4) . . ?
C9 P2 C8 104.38(5) . . ?
C9 P2 C17 105.52(5) . . ?
C8 P2 C17 103.76(5) . . ?
C9 P2 Fe1 114.16(4) . . ?
C8 P2 Fe1 114.41(4) . . ?
C17 P2 Fe1 113.51(4) . . ?
C10 P3 C12 105.08(5) . . ?
C10 P3 C15 100.28(5) . . ?
C12 P3 C15 103.78(5) . . ?
C10 P3 Fe1 109.68(4) . . ?
C12 P3 Fe1 116.40(4) . . ?
C15 P3 Fe1 119.60(4) . . ?
C18 P4 C20 102.05(5) . . ?
C18 P4 C23 103.32(5) . . ?
C20 P4 C23 110.69(6) . . ?
C18 P4 Fe1 106.96(4) . . ?
C20 P4 Fe1 121.53(4) . . ?
C23 P4 Fe1 110.31(4) . . ?
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 . . ?
C3 C2 C1 110.24(10) . . ?
C3 C2 P1 113.13(9) . . ?
C1 C2 P1 113.23(8) . . ?
C3 C2 H2 106.6 . . ?
C1 C2 H2 106.6 . . ?
P1 C2 H2 106.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C4 109.73(11) . . ?
C6 C5 P1 111.10(8) . . ?
C4 C5 P1 113.30(9) . . ?
C6 C5 H5 107.5 . . ?
C4 C5 H5 107.5 . . ?
P1 C5 H5 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 110.52(8) . . ?
C8 C7 H7A 109.5 . . ?
P1 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 P2 108.36(7) . . ?
C7 C8 H8A 110.0 . . ?
P2 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
P2 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 P2 108.49(7) . . ?
C10 C9 H9A 110.0 . . ?
P2 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
P2 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 P3 109.72(7) . . ?
C9 C10 H10A 109.7 . . ?
P3 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
P3 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C11 110.36(10) . . ?
C13 C12 P3 112.97(8) . . ?
C11 C12 P3 112.53(8) . . ?
C13 C12 H12 106.9 . . ?
C11 C12 H12 106.9 . . ?
P3 C12 H12 106.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C16 110.58(10) . . ?
C14 C15 P3 113.88(9) . . ?
C16 C15 P3 112.93(8) . . ?
C14 C15 H15 106.3 . . ?
C16 C15 H15 106.3 . . ?
P3 C15 H15 106.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 107.69(7) . . ?
C18 C17 H17A 110.2 . . ?
P2 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
P2 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C17 C18 P4 107.91(7) . . ?
C17 C18 H18A 110.1 . . ?
P4 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
P4 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C19 110.06(11) . . ?
C21 C20 P4 114.71(9) . . ?
C19 C20 P4 115.31(9) . . ?
C21 C20 H20 105.2 . . ?
C19 C20 H20 105.2 . . ?
P4 C20 H20 105.2 . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 C24 111.17(11) . . ?
C22 C23 P4 111.71(9) . . ?
C24 C23 P4 117.14(9) . . ?
C22 C23 H23 105.2 . . ?
C24 C23 H23 105.2 . . ?
P4 C23 H23 105.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 114.85(11) . . ?
C30 C25 B1 121.32(10) . . ?
C26 C25 B1 123.21(10) . . ?
C27 C26 C25 122.79(13) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C26 120.63(13) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 118.45(13) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C30 120.41(13) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 122.85(12) . . ?
C29 C30 H30 118.6 . . ?
C25 C30 H30 118.6 . . ?
C36 C31 C32 114.55(10) . . ?
C36 C31 B1 123.40(9) . . ?
C32 C31 B1 121.92(10) . . ?
C33 C32 C31 122.43(12) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C34 C33 C32 121.11(12) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 118.43(11) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C34 C35 C36 120.05(11) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 123.40(10) . . ?
C35 C36 H36 118.3 . . ?
C31 C36 H36 118.3 . . ?
C38 C37 C42 114.94(11) . . ?
C38 C37 B1 123.45(10) . . ?
C42 C37 B1 121.55(10) . . ?
C39 C38 C37 122.66(12) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C40 C39 C38 120.56(12) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 118.45(12) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C40 C41 C42 120.60(12) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 122.80(12) . . ?
C41 C42 H42 118.6 . . ?
C37 C42 H42 118.6 . . ?
C44 C43 C48 115.21(10) . . ?
C44 C43 B1 122.87(10) . . ?
C48 C43 B1 121.85(10) . . ?
C43 C44 C45 122.33(12) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C46 C45 C44 120.60(13) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 118.84(12) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C46 C47 C48 120.24(12) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 122.75(12) . . ?
C47 C48 H48 118.6 . . ?
C43 C48 H48 118.6 . . ?
C25 B1 C43 107.14(9) . . ?
C25 B1 C31 112.47(9) . . ?
C43 B1 C31 109.12(9) . . ?
C25 B1 C37 109.29(9) . . ?
C43 B1 C37 110.55(9) . . ?
C31 B1 C37 108.28(9) . . ?
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 P2 2.2182(3) . ?
Fe1 Cl1 2.2371(3) . ?
Fe1 P3 2.3558(3) . ?
Fe1 P1 2.3694(3) . ?
Fe1 P4 2.3940(3) . ?
P1 C7 1.8484(12) . ?
P1 C2 1.8655(12) . ?
P1 C5 1.8661(12) . ?
P2 C9 1.8303(11) . ?
P2 C8 1.8324(11) . ?
P2 C17 1.8340(11) . ?
P3 C10 1.8485(12) . ?
P3 C12 1.8619(11) . ?
P3 C15 1.8666(11) . ?
P4 C18 1.8399(11) . ?
P4 C20 1.8610(12) . ?
P4 C23 1.8669(12) . ?
C1 C2 1.5389(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.5314(18) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.5291(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5251(18) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.5290(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5294(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5334(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5328(18) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.5295(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5382(17) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5279(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5425(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5373(18) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5339(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.5361(18) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.4071(17) . ?
C25 C26 1.4091(17) . ?
C25 B1 1.6477(18) . ?
C26 C27 1.391(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3945(18) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.4057(16) . ?
C31 C32 1.4095(16) . ?
C31 B1 1.6528(17) . ?
C32 C33 1.3955(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.3829(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.4009(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.4073(17) . ?
C37 C42 1.4091(16) . ?
C37 B1 1.6573(17) . ?
C38 C39 1.3988(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.3939(17) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.4002(17) . ?
C43 C48 1.4104(16) . ?
C43 B1 1.6526(16) . ?
C44 C45 1.4017(17) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.3947(17) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
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
P2 Fe1 P1 C7 -9.53(4) . . . . ?
Cl1 Fe1 P1 C7 169.24(4) . . . . ?
P3 Fe1 P1 C7 67.01(4) . . . . ?
P4 Fe1 P1 C7 -85.86(4) . . . . ?
P2 Fe1 P1 C2 -124.88(5) . . . . ?
Cl1 Fe1 P1 C2 53.89(5) . . . . ?
P3 Fe1 P1 C2 -48.34(5) . . . . ?
P4 Fe1 P1 C2 158.79(5) . . . . ?
P2 Fe1 P1 C5 110.20(4) . . . . ?
Cl1 Fe1 P1 C5 -71.03(5) . . . . ?
P3 Fe1 P1 C5 -173.26(4) . . . . ?
P4 Fe1 P1 C5 33.87(5) . . . . ?
P3 Fe1 P2 C9 -13.28(4) . . . . ?
P1 Fe1 P2 C9 108.26(4) . . . . ?
P4 Fe1 P2 C9 -129.65(4) . . . . ?
P3 Fe1 P2 C8 -133.45(4) . . . . ?
P1 Fe1 P2 C8 -11.90(4) . . . . ?
P4 Fe1 P2 C8 110.18(4) . . . . ?
P3 Fe1 P2 C17 107.71(4) . . . . ?
P1 Fe1 P2 C17 -130.74(4) . . . . ?
P4 Fe1 P2 C17 -8.66(4) . . . . ?
P2 Fe1 P3 C10 -8.44(4) . . . . ?
Cl1 Fe1 P3 C10 171.85(4) . . . . ?
P1 Fe1 P3 C10 -85.12(4) . . . . ?
P4 Fe1 P3 C10 69.19(4) . . . . ?
P2 Fe1 P3 C12 110.65(4) . . . . ?
Cl1 Fe1 P3 C12 -69.07(4) . . . . ?
P1 Fe1 P3 C12 33.96(4) . . . . ?
P4 Fe1 P3 C12 -171.73(4) . . . . ?
P2 Fe1 P3 C15 -123.35(5) . . . . ?
Cl1 Fe1 P3 C15 56.94(5) . . . . ?
P1 Fe1 P3 C15 159.96(5) . . . . ?
P4 Fe1 P3 C15 -45.73(5) . . . . ?
P2 Fe1 P4 C18 -16.09(4) . . . . ?
Cl1 Fe1 P4 C18 164.93(4) . . . . ?
P3 Fe1 P4 C18 -93.75(4) . . . . ?
P1 Fe1 P4 C18 60.42(4) . . . . ?
P2 Fe1 P4 C20 -132.39(5) . . . . ?
Cl1 Fe1 P4 C20 48.63(5) . . . . ?
P3 Fe1 P4 C20 149.95(5) . . . . ?
P1 Fe1 P4 C20 -55.88(5) . . . . ?
P2 Fe1 P4 C23 95.62(4) . . . . ?
Cl1 Fe1 P4 C23 -83.37(4) . . . . ?
P3 Fe1 P4 C23 17.95(4) . . . . ?
P1 Fe1 P4 C23 172.12(4) . . . . ?
C7 P1 C2 C3 172.54(8) . . . . ?
C5 P1 C2 C3 62.80(9) . . . . ?
Fe1 P1 C2 C3 -68.08(9) . . . . ?
C7 P1 C2 C1 46.19(10) . . . . ?
C5 P1 C2 C1 -63.55(10) . . . . ?
Fe1 P1 C2 C1 165.57(8) . . . . ?
C7 P1 C5 C6 160.36(9) . . . . ?
C2 P1 C5 C6 -93.96(9) . . . . ?
Fe1 P1 C5 C6 39.27(10) . . . . ?
C7 P1 C5 C4 36.29(11) . . . . ?
C2 P1 C5 C4 141.97(10) . . . . ?
Fe1 P1 C5 C4 -84.79(10) . . . . ?
C2 P1 C7 C8 160.77(8) . . . . ?
C5 P1 C7 C8 -92.04(9) . . . . ?
Fe1 P1 C7 C8 33.60(9) . . . . ?
P1 C7 C8 P2 -42.39(10) . . . . ?
C9 P2 C8 C7 -89.96(9) . . . . ?
C17 P2 C8 C7 159.73(8) . . . . ?
Fe1 P2 C8 C7 35.52(9) . . . . ?
C8 P2 C9 C10 162.64(8) . . . . ?
C17 P2 C9 C10 -88.33(9) . . . . ?
Fe1 P2 C9 C10 37.01(9) . . . . ?
P2 C9 C10 P3 -42.45(10) . . . . ?
C12 P3 C10 C9 -93.09(8) . . . . ?
C15 P3 C10 C9 159.48(8) . . . . ?
Fe1 P3 C10 C9 32.74(9) . . . . ?
C10 P3 C12 C13 167.98(8) . . . . ?
C15 P3 C12 C13 -87.16(9) . . . . ?
Fe1 P3 C12 C13 46.44(9) . . . . ?
C10 P3 C12 C11 42.18(10) . . . . ?
C15 P3 C12 C11 147.04(9) . . . . ?
Fe1 P3 C12 C11 -79.36(9) . . . . ?
C10 P3 C15 C14 173.83(10) . . . . ?
C12 P3 C15 C14 65.36(10) . . . . ?
Fe1 P3 C15 C14 -66.38(10) . . . . ?
C10 P3 C15 C16 46.63(10) . . . . ?
C12 P3 C15 C16 -61.84(10) . . . . ?
Fe1 P3 C15 C16 166.42(8) . . . . ?
C9 P2 C17 C18 163.15(7) . . . . ?
C8 P2 C17 C18 -87.38(8) . . . . ?
Fe1 P2 C17 C18 37.42(8) . . . . ?
P2 C17 C18 P4 -49.87(9) . . . . ?
C20 P4 C18 C17 171.54(8) . . . . ?
C23 P4 C18 C17 -73.51(8) . . . . ?
Fe1 P4 C18 C17 42.93(8) . . . . ?
C18 P4 C20 C21 -173.08(10) . . . . ?
C23 P4 C20 C21 77.50(11) . . . . ?
Fe1 P4 C20 C21 -54.34(11) . . . . ?
C18 P4 C20 C19 57.49(11) . . . . ?
C23 P4 C20 C19 -51.93(11) . . . . ?
Fe1 P4 C20 C19 176.23(8) . . . . ?
C18 P4 C23 C22 -168.97(9) . . . . ?
C20 P4 C23 C22 -60.38(10) . . . . ?
Fe1 P4 C23 C22 77.00(9) . . . . ?
C18 P4 C23 C24 -39.12(11) . . . . ?
C20 P4 C23 C24 69.47(11) . . . . ?
Fe1 P4 C23 C24 -153.15(9) . . . . ?
C30 C25 C26 C27 1.25(18) . . . . ?
B1 C25 C26 C27 -169.80(12) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C26 C27 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C28 C29 C30 C25 0.7(2) . . . . ?
C26 C25 C30 C29 -1.66(18) . . . . ?
B1 C25 C30 C29 169.57(11) . . . . ?
C36 C31 C32 C33 1.54(18) . . . . ?
B1 C31 C32 C33 -174.55(12) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C32 C33 C34 C35 -1.1(2) . . . . ?
C33 C34 C35 C36 0.86(18) . . . . ?
C34 C35 C36 C31 0.68(17) . . . . ?
C32 C31 C36 C35 -1.83(16) . . . . ?
B1 C31 C36 C35 174.19(10) . . . . ?
C42 C37 C38 C39 -0.45(18) . . . . ?
B1 C37 C38 C39 -177.39(11) . . . . ?
C37 C38 C39 C40 -0.1(2) . . . . ?
C38 C39 C40 C41 0.54(19) . . . . ?
C39 C40 C41 C42 -0.38(19) . . . . ?
C40 C41 C42 C37 -0.2(2) . . . . ?
C38 C37 C42 C41 0.61(18) . . . . ?
B1 C37 C42 C41 177.62(11) . . . . ?
C48 C43 C44 C45 0.97(17) . . . . ?
B1 C43 C44 C45 -176.05(11) . . . . ?
C43 C44 C45 C46 0.70(19) . . . . ?
C44 C45 C46 C47 -1.69(19) . . . . ?
C45 C46 C47 C48 0.97(19) . . . . ?
C46 C47 C48 C43 0.79(19) . . . . ?
C44 C43 C48 C47 -1.72(17) . . . . ?
B1 C43 C48 C47 175.34(11) . . . . ?
C30 C25 B1 C43 -80.91(12) . . . . ?
C26 C25 B1 C43 89.57(13) . . . . ?
C30 C25 B1 C31 159.19(10) . . . . ?
C26 C25 B1 C31 -30.33(15) . . . . ?
C30 C25 B1 C37 38.89(14) . . . . ?
C26 C25 B1 C37 -150.62(11) . . . . ?
C44 C43 B1 C25 -17.78(14) . . . . ?
C48 C43 B1 C25 165.40(10) . . . . ?
C44 C43 B1 C31 104.25(12) . . . . ?
C48 C43 B1 C31 -72.58(13) . . . . ?
C44 C43 B1 C37 -136.78(11) . . . . ?
C48 C43 B1 C37 46.40(14) . . . . ?
C36 C31 B1 C25 142.56(11) . . . . ?
C32 C31 B1 C25 -41.71(15) . . . . ?
C36 C31 B1 C43 23.81(15) . . . . ?
C32 C31 B1 C43 -160.45(11) . . . . ?
C36 C31 B1 C37 -96.57(12) . . . . ?
C32 C31 B1 C37 79.17(13) . . . . ?
C38 C37 B1 C25 89.74(13) . . . . ?
C42 C37 B1 C25 -87.01(13) . . . . ?
C38 C37 B1 C43 -152.58(11) . . . . ?
C42 C37 B1 C43 30.68(15) . . . . ?
C38 C37 B1 C31 -33.09(15) . . . . ?
C42 C37 B1 C31 150.16(11) . . . . ?
