#------------------------------------------------------------------------------
#$Date: 2021-07-02 12:03:23 +0300 (Fri, 02 Jul 2021) $
#$Revision: 266901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563888.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_1563888
loop_
_publ_author_name
'Cook, Brian J.'
'Polezhaev, Alexander V.'
'Chen, Chun-Hsing'
'Pink, Maren'
'Caulton, Kenneth G.'
_publ_section_title
;
 A multimetal-ligand cooperative approach to CO2 activation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              510
_journal_page_last               515
_journal_paper_doi               10.1016/j.ica.2018.08.039
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C76 H96 Cl2 Fe4 Li2 N20 O2, 5 (C4 H8 O)'
_chemical_formula_sum            'C96 H136 Cl2 Fe4 Li2 N20 O7'
_chemical_formula_weight         1990.43
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.909(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.0344(15)
_cell_length_b                   26.8828(13)
_cell_length_c                   16.7433(9)
_cell_measurement_reflns_used    6356
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.31
_cell_volume                     10472.4(10)
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'
_computing_structure_refinement  'SHELXTL (Bruker, 2012)'
_computing_structure_solution    'SHELXTL (Bruker, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
'0.50 degree frames measured for 120 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi 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  0.1065
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62385
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2014'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9623
_refine_ls_number_restraints     536
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0773P)²+15.8670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                5627
_reflns_number_total             9623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2018-483-510.cif
_cod_data_source_block           15083
_cod_original_cell_volume        10472.4(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1563888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.56644(3) 0.71544(2) 0.36976(5) 0.02745(19) Uani 1 1 d . . .
Fe2 Fe 0.56187(3) 0.61666(2) 0.49878(5) 0.02800(19) Uani 1 1 d . . .
Cl1 Cl 0.37772(5) 0.64166(4) 0.17647(8) 0.0333(3) Uani 1 1 d . . .
Li1 Li 0.4493(3) 0.6734(3) 0.3282(6) 0.0340(18) Uani 1 1 d . . .
O1 O 0.52460(12) 0.65068(10) 0.3646(2) 0.0262(7) Uani 1 1 d . . .
H1O H 0.5334 0.6308 0.3263 0.075(19) Uiso 1 1 d R . .
N1 N 0.62810(16) 0.69890(13) 0.5185(3) 0.0297(9) Uani 1 1 d . . .
N2 N 0.62694(16) 0.66795(13) 0.5819(3) 0.0300(9) Uani 1 1 d . . .
N3 N 0.63940(16) 0.76356(13) 0.4183(3) 0.0288(9) Uani 1 1 d . . .
N4 N 0.50445(16) 0.75736(13) 0.1447(3) 0.0306(9) Uani 1 1 d . . .
N5 N 0.55043(16) 0.75293(12) 0.2403(3) 0.0283(9) Uani 1 1 d . . .
N6 N 0.48502(16) 0.62414(13) 0.4885(3) 0.0298(9) Uani 1 1 d . . .
N7 N 0.44064(16) 0.65717(13) 0.4380(3) 0.0309(9) Uani 1 1 d . . .
N8 N 0.55507(16) 0.55296(13) 0.5720(3) 0.0306(9) Uani 1 1 d . . .
N9 N 0.65417(16) 0.55563(13) 0.4776(3) 0.0338(9) Uani 1 1 d . . .
H9N H 0.6557 0.5770 0.4393 0.041 Uiso 1 1 calc R . .
N10 N 0.61578(16) 0.55821(13) 0.5013(3) 0.0319(9) Uani 1 1 d . . .
C1 C 0.6732(2) 0.67870(17) 0.6723(3) 0.0370(12) Uani 1 1 d . . .
C2 C 0.7035(2) 0.71727(18) 0.6657(4) 0.0413(13) Uani 1 1 d . . .
H2 H 0.7374 0.7328 0.7169 0.050 Uiso 1 1 calc R . .
C3 C 0.6742(2) 0.72858(16) 0.5687(3) 0.0325(11) Uani 1 1 d . . .
C4 C 0.6830(2) 0.76377(16) 0.5119(3) 0.0320(11) Uani 1 1 d . . .
C5 C 0.7301(2) 0.79466(17) 0.5448(4) 0.0401(13) Uani 1 1 d . . .
H5 H 0.7602 0.7959 0.6113 0.048 Uiso 1 1 calc R . .
C6 C 0.7325(2) 0.82396(17) 0.4780(4) 0.0437(13) Uani 1 1 d . . .
H6 H 0.7648 0.8448 0.4987 0.052 Uiso 1 1 calc R . .
C7 C 0.6879(2) 0.82255(17) 0.3820(4) 0.0375(12) Uani 1 1 d . . .
H7 H 0.6891 0.8422 0.3361 0.045 Uiso 1 1 calc R . .
C8 C 0.6413(2) 0.79174(15) 0.3540(3) 0.0311(11) Uani 1 1 d . . .
C9 C 0.5901(2) 0.78721(16) 0.2562(3) 0.0299(11) Uani 1 1 d . . .
C10 C 0.5710(2) 0.81352(16) 0.1724(3) 0.0359(12) Uani 1 1 d . . .
H10 H 0.5906 0.8395 0.1635 0.043 Uiso 1 1 calc R . .
C11 C 0.5175(2) 0.79405(16) 0.1042(3) 0.0328(11) Uani 1 1 d . . .
C12 C 0.6859(2) 0.65103(19) 0.7604(3) 0.0439(13) Uani 1 1 d . . .
C13 C 0.6309(3) 0.6422(3) 0.7572(4) 0.078(2) Uani 1 1 d . . .
H13A H 0.6024 0.6254 0.6968 0.117 Uiso 1 1 calc R . .
H13B H 0.6154 0.6741 0.7609 0.117 Uiso 1 1 calc R . .
H13C H 0.6396 0.6213 0.8117 0.117 Uiso 1 1 calc R . .
C14 C 0.7120(3) 0.6007(2) 0.7627(5) 0.082(2) Uani 1 1 d . . .
H14A H 0.7485 0.6059 0.7689 0.123 Uiso 1 1 calc R . .
H14B H 0.6854 0.5826 0.7030 0.123 Uiso 1 1 calc R . .
H14C H 0.7188 0.5814 0.8178 0.123 Uiso 1 1 calc R . .
C15 C 0.7268(3) 0.6804(2) 0.8506(4) 0.0676(19) Uani 1 1 d . . .
H15A H 0.7638 0.6839 0.8576 0.101 Uiso 1 1 calc R . .
H15B H 0.7326 0.6628 0.9066 0.101 Uiso 1 1 calc R . .
H15C H 0.7107 0.7134 0.8459 0.101 Uiso 1 1 calc R . .
C16 C 0.4783(2) 0.80901(18) -0.0004(3) 0.0410(13) Uani 1 1 d . . .
C17 C 0.5089(3) 0.8475(2) -0.0246(4) 0.0564(16) Uani 1 1 d . . .
H17A H 0.5159 0.8778 0.0129 0.085 Uiso 1 1 calc R . .
H17B H 0.4847 0.8553 -0.0934 0.085 Uiso 1 1 calc R . .
H17C H 0.5457 0.8338 -0.0086 0.085 Uiso 1 1 calc R . .
C18 C 0.4228(2) 0.8322(2) -0.0193(4) 0.0545(15) Uani 1 1 d . . .
H18A H 0.4030 0.8079 -0.0039 0.082 Uiso 1 1 calc R . .
H18B H 0.3977 0.8417 -0.0872 0.082 Uiso 1 1 calc R . .
H18C H 0.4323 0.8618 0.0212 0.082 Uiso 1 1 calc R . .
C19 C 0.4639(3) 0.7631(2) -0.0658(4) 0.0538(15) Uani 1 1 d . . .
H19A H 0.4429 0.7387 -0.0532 0.081 Uiso 1 1 calc R . .
H19B H 0.4996 0.7482 -0.0522 0.081 Uiso 1 1 calc R . .
H19C H 0.4401 0.7734 -0.1334 0.081 Uiso 1 1 calc R . .
C20 C 0.4030(2) 0.64868(16) 0.4633(3) 0.0318(11) Uani 1 1 d . . .
C21 C 0.4229(2) 0.60972(17) 0.5296(3) 0.0342(11) Uani 1 1 d . . .
H21 H 0.4051 0.5961 0.5593 0.041 Uiso 1 1 calc R . .
C22 C 0.4740(2) 0.59531(16) 0.5427(3) 0.0288(11) Uani 1 1 d . . .
C23 C 0.5143(2) 0.55386(16) 0.5909(3) 0.0302(11) Uani 1 1 d . . .
C24 C 0.5115(2) 0.51561(17) 0.6445(3) 0.0358(12) Uani 1 1 d . . .
H24 H 0.4835 0.5162 0.6595 0.043 Uiso 1 1 calc R . .
C25 C 0.5506(2) 0.47680(17) 0.6755(3) 0.0400(13) Uani 1 1 d . . .
H25 H 0.5502 0.4510 0.7140 0.048 Uiso 1 1 calc R . .
C26 C 0.5903(2) 0.47543(17) 0.6507(3) 0.0380(12) Uani 1 1 d . . .
H26 H 0.6162 0.4483 0.6695 0.046 Uiso 1 1 calc R . .
C27 C 0.5911(2) 0.51472(16) 0.5976(3) 0.0322(11) Uani 1 1 d . . .
C28 C 0.6277(2) 0.51979(16) 0.5604(3) 0.0319(11) Uani 1 1 d . . .
C29 C 0.6739(2) 0.49285(17) 0.5737(4) 0.0382(12) Uani 1 1 d . . .
H29 H 0.6909 0.4640 0.6124 0.046 Uiso 1 1 calc R . .
C30 C 0.6902(2) 0.51663(16) 0.5188(3) 0.0354(12) Uani 1 1 d . . .
C31 C 0.3482(2) 0.67862(18) 0.4173(4) 0.0391(12) Uani 1 1 d . . .
C32 C 0.3582(3) 0.7317(2) 0.3954(5) 0.069(2) Uani 1 1 d . . .
H32A H 0.3906 0.7467 0.4542 0.104 Uiso 1 1 calc R . .
H32B H 0.3235 0.7517 0.3721 0.104 Uiso 1 1 calc R . .
H32C H 0.3666 0.7306 0.3460 0.104 Uiso 1 1 calc R . .
C33 C 0.3278(3) 0.6810(2) 0.4843(4) 0.0646(18) Uani 1 1 d . . .
H33A H 0.3217 0.6472 0.4988 0.097 Uiso 1 1 calc R . .
H33B H 0.2916 0.6996 0.4533 0.097 Uiso 1 1 calc R . .
H33C H 0.3569 0.6977 0.5442 0.097 Uiso 1 1 calc R . .
C34 C 0.3013(2) 0.6542(2) 0.3224(4) 0.0599(16) Uani 1 1 d . . .
H34A H 0.2923 0.6213 0.3356 0.090 Uiso 1 1 calc R . .
H34B H 0.3150 0.6509 0.2801 0.090 Uiso 1 1 calc R . .
H34C H 0.2667 0.6750 0.2909 0.090 Uiso 1 1 calc R . .
C35 C 0.7381(2) 0.50634(18) 0.5049(4) 0.0427(13) Uani 1 1 d . . .
C36 C 0.7524(3) 0.45064(19) 0.5201(5) 0.0584(16) Uani 1 1 d . . .
H36A H 0.7175 0.4313 0.4769 0.088 Uiso 1 1 calc R . .
H36B H 0.7677 0.4418 0.5870 0.088 Uiso 1 1 calc R . .
H36C H 0.7813 0.4433 0.5060 0.088 Uiso 1 1 calc R . .
C37 C 0.7913(3) 0.5354(2) 0.5798(5) 0.077(2) Uani 1 1 d . . .
H37A H 0.7821 0.5709 0.5736 0.115 Uiso 1 1 calc R . .
H37B H 0.8221 0.5299 0.5695 0.115 Uiso 1 1 calc R . .
H37C H 0.8040 0.5240 0.6444 0.115 Uiso 1 1 calc R . .
C38 C 0.7193(3) 0.5210(2) 0.4035(5) 0.0678(18) Uani 1 1 d . . .
H38A H 0.6862 0.5008 0.3566 0.102 Uiso 1 1 calc R . .
H38B H 0.7511 0.5155 0.3958 0.102 Uiso 1 1 calc R . .
H38C H 0.7085 0.5563 0.3929 0.102 Uiso 1 1 calc R . .
O1S O 0.8712(6) 0.3785(4) 0.7274(9) 0.120(3) Uani 0.602(9) 1 d PDU A 1
C1S C 0.8455(10) 0.3376(8) 0.6579(16) 0.123(4) Uani 0.602(9) 1 d PDU A 1
H1S1 H 0.8515 0.3057 0.6919 0.147 Uiso 0.602(9) 1 calc PR A 1
H1S2 H 0.8036 0.3430 0.6129 0.147 Uiso 0.602(9) 1 calc PR A 1
C2S C 0.8726(10) 0.3361(8) 0.6055(15) 0.164(5) Uani 0.602(9) 1 d PDU A 1
H2S1 H 0.9015 0.3090 0.6307 0.196 Uiso 0.602(9) 1 calc PR A 1
H2S2 H 0.8435 0.3297 0.5364 0.196 Uiso 0.602(9) 1 calc PR A 1
C3S C 0.8981(9) 0.3801(8) 0.6168(13) 0.163(6) Uani 0.602(9) 1 d PDU A 1
H3S1 H 0.8730 0.4016 0.5604 0.195 Uiso 0.602(9) 1 calc PR A 1
H3S2 H 0.9349 0.3753 0.6227 0.195 Uiso 0.602(9) 1 calc PR A 1
C4S C 0.9077(8) 0.4021(7) 0.6994(11) 0.134(4) Uani 0.602(9) 1 d PDU A 1
H4S1 H 0.8989 0.4380 0.6880 0.161 Uiso 0.602(9) 1 calc PR A 1
H4S2 H 0.9487 0.3984 0.7524 0.161 Uiso 0.602(9) 1 calc PR A 1
O1D O 0.8639(8) 0.3037(6) 0.6389(13) 0.139(5) Uani 0.398(9) 1 d PDU A 2
C1D C 0.8489(14) 0.3413(11) 0.689(3) 0.123(4) Uani 0.398(9) 1 d PDU A 2
H1D1 H 0.8083 0.3520 0.6475 0.147 Uiso 0.398(9) 1 calc PR A 2
H1D2 H 0.8560 0.3277 0.7501 0.147 Uiso 0.398(9) 1 calc PR A 2
C2D C 0.8873(14) 0.3815(9) 0.708(3) 0.120(3) Uani 0.398(9) 1 d PDU A 2
H2D1 H 0.8652 0.4122 0.6765 0.144 Uiso 0.398(9) 1 calc PR A 2
H2D2 H 0.9130 0.3876 0.7778 0.144 Uiso 0.398(9) 1 calc PR A 2
C3D C 0.9183(4) 0.3695(9) 0.6728(14) 0.134(4) Uani 0.398(9) 1 d PDU A 2
H3D1 H 0.9558 0.3870 0.7089 0.161 Uiso 0.398(9) 1 calc PR A 2
H3D2 H 0.8978 0.3791 0.6042 0.161 Uiso 0.398(9) 1 calc PR A 2
C4D C 0.9269(9) 0.3172(9) 0.683(2) 0.164(5) Uani 0.398(9) 1 d PDU A 2
H4D1 H 0.9523 0.3067 0.7510 0.196 Uiso 0.398(9) 1 calc PR A 2
H4D2 H 0.9414 0.3039 0.6452 0.196 Uiso 0.398(9) 1 calc PR A 2
O2S O 0.5001(9) 0.8957(5) 0.254(2) 0.206(8) Uani 0.50 1 d PDU B -1
C5S C 0.5347(8) 0.9353(6) 0.248(2) 0.142(8) Uani 0.50 1 d PDU B -1
H5S1 H 0.5731 0.9377 0.3089 0.171 Uiso 0.50 1 calc PR B -1
H5S2 H 0.5398 0.9279 0.1950 0.171 Uiso 0.50 1 calc PR B -1
C6S C 0.5043(8) 0.9799(5) 0.230(2) 0.125(7) Uani 0.50 1 d PDU B -1
H6S1 H 0.5222 1.0000 0.2891 0.150 Uiso 0.50 1 calc PR B -1
H6S2 H 0.5052 0.9995 0.1803 0.150 Uiso 0.50 1 calc PR B -1
C7S C 0.4503(6) 0.9692(5) 0.1983(17) 0.125(7) Uani 0.50 1 d PDU B -1
H7S1 H 0.4246 0.9801 0.1305 0.150 Uiso 0.50 1 calc PR B -1
H7S2 H 0.4396 0.9880 0.2369 0.150 Uiso 0.50 1 calc PR B -1
C8S C 0.4416(8) 0.9184(6) 0.204(2) 0.142(8) Uani 0.50 1 d PDU B -1
H8S1 H 0.4160 0.9039 0.1393 0.171 Uiso 0.50 1 calc PR B -1
H8S2 H 0.4244 0.9129 0.2415 0.171 Uiso 0.50 1 calc PR B -1
O3S O 0.8522(8) 0.5333(6) 0.3918(19) 0.262(5) Uani 0.582(11) 1 d PDU C 1
C9S C 0.8611(9) 0.4878(7) 0.4515(19) 0.248(6) Uani 0.582(11) 1 d PDU C 1
H9S1 H 0.8917 0.4929 0.5204 0.297 Uiso 0.582(11) 1 calc PR C 1
H9S2 H 0.8252 0.4772 0.4448 0.297 Uiso 0.582(11) 1 calc PR C 1
C10S C 0.8782(11) 0.4537(6) 0.407(2) 0.259(6) Uani 0.582(11) 1 d PDU C 1
H10A H 0.8957 0.4237 0.4476 0.311 Uiso 0.582(11) 1 calc PR C 1
H10B H 0.8446 0.4434 0.3435 0.311 Uiso 0.582(11) 1 calc PR C 1
C11S C 0.9164(11) 0.4772(7) 0.397(3) 0.249(6) Uani 0.582(11) 1 d PDU C 1
H11A H 0.9163 0.4629 0.3427 0.298 Uiso 0.582(11) 1 calc PR C 1
H11B H 0.9554 0.4735 0.4563 0.298 Uiso 0.582(11) 1 calc PR C 1
C12S C 0.9014(13) 0.5279(8) 0.380(3) 0.256(6) Uani 0.582(11) 1 d PDU C 1
H12A H 0.8893 0.5374 0.3139 0.307 Uiso 0.582(11) 1 calc PR C 1
H12B H 0.9342 0.5491 0.4266 0.307 Uiso 0.582(11) 1 calc PR C 1
O3D O 0.8211(10) 0.4908(8) 0.336(2) 0.262(5) Uani 0.418(11) 1 d PDU C 2
C9D C 0.8627(13) 0.4563(10) 0.414(3) 0.248(6) Uani 0.418(11) 1 d PDU C 2
H9D1 H 0.8467 0.4431 0.4490 0.297 Uiso 0.418(11) 1 calc PR C 2
H9D2 H 0.8717 0.4281 0.3861 0.297 Uiso 0.418(11) 1 calc PR C 2
C10D C 0.9120(12) 0.4843(11) 0.475(2) 0.259(6) Uani 0.418(11) 1 d PDU C 2
H10C H 0.9121 0.4959 0.5310 0.311 Uiso 0.418(11) 1 calc PR C 2
H10D H 0.9467 0.4639 0.4981 0.311 Uiso 0.418(11) 1 calc PR C 2
C11D C 0.9118(12) 0.5240(12) 0.424(3) 0.249(6) Uani 0.418(11) 1 d PDU C 2
H11C H 0.9344 0.5160 0.3969 0.298 Uiso 0.418(11) 1 calc PR C 2
H11D H 0.9299 0.5529 0.4677 0.298 Uiso 0.418(11) 1 calc PR C 2
C12D C 0.8549(14) 0.5359(11) 0.349(3) 0.256(6) Uani 0.418(11) 1 d PDU C 2
H12C H 0.8525 0.5441 0.2896 0.307 Uiso 0.418(11) 1 calc PR C 2
H12D H 0.8407 0.5646 0.3674 0.307 Uiso 0.418(11) 1 calc PR C 2
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'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 '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
O1 Fe1 N1 86.83(12) . .
O1 Fe1 N3 156.00(13) . .
N1 Fe1 N3 72.92(14) . .
O1 Fe1 N4 88.27(12) . 2_655
N1 Fe1 N4 109.36(14) . 2_655
N3 Fe1 N4 110.24(14) . 2_655
O1 Fe1 N5 122.99(12) . .
N1 Fe1 N5 146.15(14) . .
N3 Fe1 N5 74.08(14) . .
N4 Fe1 N5 88.93(13) 2_655 .
O1 Fe1 Li1 36.57(16) . .
N1 Fe1 Li1 104.31(17) . .
N3 Fe1 Li1 161.17(17) . .
N4 Fe1 Li1 52.34(17) 2_655 .
N5 Fe1 Li1 109.36(17) . .
N6 Fe2 N2 118.30(14) . .
N6 Fe2 O1 89.70(13) . .
N2 Fe2 O1 98.92(13) . .
N6 Fe2 N10 138.94(14) . .
N2 Fe2 N10 97.23(14) . .
O1 Fe2 N10 105.33(13) . .
N6 Fe2 N8 73.11(14) . .
N2 Fe2 N8 117.66(14) . .
O1 Fe2 N8 143.41(12) . .
N10 Fe2 N8 72.37(14) . .
N6 Fe2 Li1 54.69(17) . .
N2 Fe2 Li1 109.78(17) . .
O1 Fe2 Li1 35.29(16) . .
N10 Fe2 Li1 133.55(17) . .
N8 Fe2 Li1 121.46(17) . .
O1 Li1 N7 107.8(4) . .
O1 Li1 Cl1 110.4(4) . .
N7 Li1 Cl1 116.0(4) . .
O1 Li1 N5 97.9(3) . 2_655
N7 Li1 N5 130.6(4) . 2_655
Cl1 Li1 N5 92.0(3) . 2_655
O1 Li1 N4 82.3(3) . 2_655
N7 Li1 N4 109.9(3) . 2_655
Cl1 Li1 N4 124.4(3) . 2_655
N5 Li1 N4 32.63(15) 2_655 2_655
O1 Li1 N6 78.1(3) . .
N7 Li1 N6 30.78(17) . .
Cl1 Li1 N6 121.8(3) . .
N5 Li1 N6 145.4(4) 2_655 .
N4 Li1 N6 113.8(3) 2_655 .
O1 Li1 Fe1 39.58(17) . .
N7 Li1 Fe1 120.8(3) . .
Cl1 Li1 Fe1 121.6(3) . .
N5 Li1 Fe1 60.86(19) 2_655 .
N4 Li1 Fe1 43.28(15) 2_655 .
N6 Li1 Fe1 101.4(3) . .
O1 Li1 Fe2 38.43(17) . .
N7 Li1 Fe2 69.4(2) . .
Cl1 Li1 Fe2 127.6(3) . .
N5 Li1 Fe2 125.2(3) 2_655 .
N4 Li1 Fe2 96.6(3) 2_655 .
N6 Li1 Fe2 39.88(13) . .
Fe1 Li1 Fe2 65.86(15) . .
Li1 O1 Fe1 103.8(2) . .
Li1 O1 Fe2 106.3(3) . .
Fe1 O1 Fe2 113.04(13) . .
Li1 O1 H1O 126.9 . .
Fe1 O1 H1O 98.2 . .
Fe2 O1 H1O 108.2 . .
C3 N1 N2 107.9(4) . .
C3 N1 Fe1 118.4(3) . .
N2 N1 Fe1 132.7(3) . .
N1 N2 C1 108.3(4) . .
N1 N2 Fe2 106.1(3) . .
C1 N2 Fe2 144.8(3) . .
C8 N3 C4 121.0(4) . .
C8 N3 Fe1 119.3(3) . .
C4 N3 Fe1 119.6(3) . .
C11 N4 N5 107.6(3) . .
C11 N4 Fe1 143.5(3) . 2_655
N5 N4 Fe1 106.6(2) . 2_655
C11 N4 Li1 119.1(3) . 2_655
N5 N4 Li1 70.3(3) . 2_655
Fe1 N4 Li1 84.4(2) 2_655 2_655
C9 N5 N4 107.5(3) . .
C9 N5 Fe1 115.2(3) . .
N4 N5 Fe1 136.2(3) . .
C9 N5 Li1 118.4(3) . 2_655
N4 N5 Li1 77.1(3) . 2_655
Fe1 N5 Li1 90.6(2) . 2_655
C22 N6 N7 108.4(4) . .
C22 N6 Fe2 120.3(3) . .
N7 N6 Fe2 131.2(3) . .
C22 N6 Li1 150.5(3) . .
N7 N6 Li1 49.4(3) . .
Fe2 N6 Li1 85.4(2) . .
C20 N7 N6 107.2(3) . .
C20 N7 Li1 145.5(4) . .
N6 N7 Li1 99.8(3) . .
C27 N8 C23 122.0(4) . .
C27 N8 Fe2 119.9(3) . .
C23 N8 Fe2 118.1(3) . .
N10 N9 C30 112.6(4) . .
N10 N9 H9N 123.7 . .
C30 N9 H9N 123.7 . .
C28 N10 N9 105.5(4) . .
C28 N10 Fe2 117.4(3) . .
N9 N10 Fe2 134.3(3) . .
N2 C1 C2 108.4(4) . .
N2 C1 C12 122.7(4) . .
C2 C1 C12 128.9(4) . .
C3 C2 C1 105.6(4) . .
C3 C2 H2 127.2 . .
C1 C2 H2 127.2 . .
N1 C3 C2 109.8(4) . .
N1 C3 C4 115.6(4) . .
C2 C3 C4 134.6(4) . .
N3 C4 C5 120.6(4) . .
N3 C4 C3 112.5(4) . .
C5 C4 C3 126.9(4) . .
C4 C5 C6 118.6(5) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C7 C6 C5 120.0(5) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 118.7(5) . .
C6 C7 H7 120.7 . .
C8 C7 H7 120.7 . .
N3 C8 C7 121.1(4) . .
N3 C8 C9 113.4(4) . .
C7 C8 C9 125.5(4) . .
N5 C9 C10 109.7(4) . .
N5 C9 C8 117.7(4) . .
C10 C9 C8 132.5(4) . .
C11 C10 C9 105.8(4) . .
C11 C10 H10 127.1 . .
C9 C10 H10 127.1 . .
N4 C11 C10 109.4(4) . .
N4 C11 C16 123.2(4) . .
C10 C11 C16 127.4(4) . .
C1 C12 C15 110.7(4) . .
C1 C12 C14 108.1(4) . .
C15 C12 C14 110.6(5) . .
C1 C12 C13 111.0(5) . .
C15 C12 C13 107.8(5) . .
C14 C12 C13 108.7(5) . .
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 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C11 C16 C17 109.4(4) . .
C11 C16 C18 110.1(4) . .
C17 C16 C18 108.9(4) . .
C11 C16 C19 110.0(4) . .
C17 C16 C19 108.4(4) . .
C18 C16 C19 110.1(4) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N7 C20 C21 109.8(4) . .
N7 C20 C31 119.8(4) . .
C21 C20 C31 130.4(4) . .
C22 C21 C20 104.8(4) . .
C22 C21 H21 127.6 . .
C20 C21 H21 127.6 . .
N6 C22 C21 109.8(4) . .
N6 C22 C23 114.2(4) . .
C21 C22 C23 135.5(4) . .
N8 C23 C24 119.8(4) . .
N8 C23 C22 112.2(4) . .
C24 C23 C22 127.7(4) . .
C25 C24 C23 118.7(5) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
C24 C25 C26 120.3(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 118.2(4) . .
C27 C26 H26 120.9 . .
C25 C26 H26 120.9 . .
N8 C27 C26 120.8(5) . .
N8 C27 C28 112.0(4) . .
C26 C27 C28 127.2(4) . .
N10 C28 C29 110.4(4) . .
N10 C28 C27 116.0(4) . .
C29 C28 C27 133.7(4) . .
C28 C29 C30 106.0(4) . .
C28 C29 H29 127.0 . .
C30 C29 H29 127.0 . .
N9 C30 C29 105.5(4) . .
N9 C30 C35 122.7(4) . .
C29 C30 C35 131.8(4) . .
C20 C31 C33 109.9(4) . .
C20 C31 C34 109.9(4) . .
C33 C31 C34 109.0(5) . .
C20 C31 C32 110.4(4) . .
C33 C31 C32 109.3(5) . .
C34 C31 C32 108.4(5) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C30 C35 C38 109.9(4) . .
C30 C35 C37 109.1(4) . .
C38 C35 C37 110.8(5) . .
C30 C35 C36 109.1(4) . .
C38 C35 C36 109.5(5) . .
C37 C35 C36 108.6(5) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C1S O1S C4S 101.0(10) . .
C2S C1S O1S 108.1(11) . .
C2S C1S H1S1 110.1 . .
O1S C1S H1S1 110.1 . .
C2S C1S H1S2 110.1 . .
O1S C1S H1S2 110.1 . .
H1S1 C1S H1S2 108.4 . .
C3S C2S C1S 107.9(12) . .
C3S C2S H2S1 110.1 . .
C1S C2S H2S1 110.1 . .
C3S C2S H2S2 110.1 . .
C1S C2S H2S2 110.1 . .
H2S1 C2S H2S2 108.4 . .
C2S C3S C4S 108.1(12) . .
C2S C3S H3S1 110.1 . .
C4S C3S H3S1 110.1 . .
C2S C3S H3S2 110.1 . .
C4S C3S H3S2 110.1 . .
H3S1 C3S H3S2 108.4 . .
C3S C4S O1S 110.3(11) . .
C3S C4S H4S1 109.6 . .
O1S C4S H4S1 109.6 . .
C3S C4S H4S2 109.6 . .
O1S C4S H4S2 109.6 . .
H4S1 C4S H4S2 108.1 . .
C1D O1D C4D 100.2(14) . .
C2D C1D O1D 102.3(13) . .
C2D C1D H1D1 111.3 . .
O1D C1D H1D1 111.3 . .
C2D C1D H1D2 111.3 . .
O1D C1D H1D2 111.3 . .
H1D1 C1D H1D2 109.2 . .
C3D C2D C1D 108.8(12) . .
C3D C2D H2D1 109.9 . .
C1D C2D H2D1 109.9 . .
C3D C2D H2D2 109.9 . .
C1D C2D H2D2 109.9 . .
H2D1 C2D H2D2 108.3 . .
C2D C3D C4D 107.2(15) . .
C2D C3D H3D1 110.3 . .
C4D C3D H3D1 110.3 . .
C2D C3D H3D2 110.3 . .
C4D C3D H3D2 110.3 . .
H3D1 C3D H3D2 108.5 . .
C3D C4D O1D 96.0(13) . .
C3D C4D H4D1 112.5 . .
O1D C4D H4D1 112.5 . .
C3D C4D H4D2 112.5 . .
O1D C4D H4D2 112.5 . .
H4D1 C4D H4D2 110.1 . .
C5S O2S C8S 103.0(11) . .
C6S C5S O2S 106.5(12) . .
C6S C5S H5S1 110.4 . .
O2S C5S H5S1 110.4 . .
C6S C5S H5S2 110.4 . .
O2S C5S H5S2 110.4 . .
H5S1 C5S H5S2 108.6 . .
C7S C6S C5S 108.8(12) . .
C7S C6S H6S1 109.9 . .
C5S C6S H6S1 109.9 . .
C7S C6S H6S2 109.9 . .
C5S C6S H6S2 109.9 . .
H6S1 C6S H6S2 108.3 . .
C6S C7S C8S 112.8(12) . .
C6S C7S H7S1 109.0 . .
C8S C7S H7S1 109.0 . .
C6S C7S H7S2 109.0 . .
C8S C7S H7S2 109.0 . .
H7S1 C7S H7S2 107.8 . .
C7S C8S O2S 105.0(11) . .
C7S C8S H8S1 110.8 . .
O2S C8S H8S1 110.8 . .
C7S C8S H8S2 110.8 . .
O2S C8S H8S2 110.8 . .
H8S1 C8S H8S2 108.8 . .
C12S O3S C9S 100.6(13) . .
C10S C9S O3S 98.9(15) . .
C10S C9S H9S1 112.0 . .
O3S C9S H9S1 112.0 . .
C10S C9S H9S2 112.0 . .
O3S C9S H9S2 112.0 . .
H9S1 C9S H9S2 109.7 . .
C11S C10S C9S 106.8(14) . .
C11S C10S H10A 110.4 . .
C9S C10S H10A 110.4 . .
C11S C10S H10B 110.4 . .
C9S C10S H10B 110.4 . .
H10A C10S H10B 108.6 . .
C10S C11S C12S 108.5(12) . .
C10S C11S H11A 110.0 . .
C12S C11S H11A 110.0 . .
C10S C11S H11B 110.0 . .
C12S C11S H11B 110.0 . .
H11A C11S H11B 108.4 . .
C11S C12S O3S 104.9(12) . .
C11S C12S H12A 110.8 . .
O3S C12S H12A 110.8 . .
C11S C12S H12B 110.8 . .
O3S C12S H12B 110.8 . .
H12A C12S H12B 108.8 . .
C12D O3D C9D 104.6(15) . .
C10D C9D O3D 106.2(15) . .
C10D C9D H9D1 110.5 . .
O3D C9D H9D1 110.5 . .
C10D C9D H9D2 110.5 . .
O3D C9D H9D2 110.5 . .
H9D1 C9D H9D2 108.7 . .
C11D C10D C9D 108.0(15) . .
C11D C10D H10C 110.1 . .
C9D C10D H10C 110.1 . .
C11D C10D H10D 110.1 . .
C9D C10D H10D 110.1 . .
H10C C10D H10D 108.4 . .
C10D C11D C12D 109.9(15) . .
C10D C11D H11C 109.7 . .
C12D C11D H11C 109.7 . .
C10D C11D H11D 109.7 . .
C12D C11D H11D 109.7 . .
H11C C11D H11D 108.2 . .
C11D C12D O3D 105.1(15) . .
C11D C12D H12C 110.7 . .
O3D C12D H12C 110.7 . .
C11D C12D H12D 110.7 . .
O3D C12D H12D 110.7 . .
H12C C12D H12D 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.074(3) .
Fe1 N1 2.141(4) .
Fe1 N3 2.160(4) .
Fe1 N4 2.177(4) 2_655
Fe1 N5 2.198(4) .
Fe1 Li1 3.160(8) .
Fe2 N6 2.073(4) .
Fe2 N2 2.082(4) .
Fe2 O1 2.087(3) .
Fe2 N10 2.164(4) .
Fe2 N8 2.176(4) .
Fe2 Li1 3.222(8) .
Cl1 Li1 2.351(8) .
Li1 O1 1.939(8) .
Li1 N7 2.033(9) .
Li1 N5 2.427(8) 2_655
Li1 N4 2.514(8) 2_655
Li1 N6 2.638(8) .
O1 H1O 0.9675 .
N1 C3 1.342(6) .
N1 N2 1.363(5) .
N2 C1 1.367(6) .
N3 C8 1.342(6) .
N3 C4 1.347(6) .
N4 C11 1.358(6) .
N4 N5 1.391(5) .
N4 Fe1 2.177(4) 2_655
N4 Li1 2.514(8) 2_655
N5 C9 1.351(6) .
N5 Li1 2.427(8) 2_655
N6 C22 1.354(5) .
N6 N7 1.370(5) .
N7 C20 1.358(6) .
N8 C27 1.334(6) .
N8 C23 1.346(6) .
N9 N10 1.341(5) .
N9 C30 1.348(6) .
N9 H9N 0.8800 .
N10 C28 1.337(6) .
C1 C2 1.384(7) .
C1 C12 1.507(7) .
C2 C3 1.383(6) .
C2 H2 0.9500 .
C3 C4 1.457(6) .
C4 C5 1.388(6) .
C5 C6 1.400(7) .
C5 H5 0.9500 .
C6 C7 1.380(7) .
C6 H6 0.9500 .
C7 C8 1.389(6) .
C7 H7 0.9500 .
C8 C9 1.460(6) .
C9 C10 1.386(6) .
C10 C11 1.384(6) .
C10 H10 0.9500 .
C11 C16 1.513(6) .
C12 C15 1.511(7) .
C12 C14 1.527(8) .
C12 C13 1.533(8) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.534(7) .
C16 C18 1.537(7) .
C16 C19 1.545(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.397(6) .
C20 C31 1.510(7) .
C21 C22 1.379(6) .
C21 H21 0.9500 .
C22 C23 1.467(6) .
C23 C24 1.396(6) .
C24 C25 1.386(7) .
C24 H24 0.9500 .
C25 C26 1.391(7) .
C25 H25 0.9500 .
C26 C27 1.388(6) .
C26 H26 0.9500 .
C27 C28 1.475(7) .
C28 C29 1.388(6) .
C29 C30 1.389(7) .
C29 H29 0.9500 .
C30 C35 1.510(7) .
C31 C33 1.520(7) .
C31 C34 1.533(7) .
C31 C32 1.537(7) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C38 1.523(7) .
C35 C37 1.524(8) .
C35 C36 1.534(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O1S C1S 1.465(13) .
O1S C4S 1.484(12) .
C1S C2S 1.449(14) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.339(11) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.386(10) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
O1D C1D 1.520(16) .
O1D C4D 1.530(15) .
C1D C2D 1.431(15) .
C1D H1D1 0.9900 .
C1D H1D2 0.9900 .
C2D C3D 1.331(11) .
C2D H2D1 0.9900 .
C2D H2D2 0.9900 .
C3D C4D 1.421(15) .
C3D H3D1 0.9900 .
C3D H3D2 0.9900 .
C4D H4D1 0.9900 .
C4D H4D2 0.9900 .
O2S C5S 1.485(13) .
O2S C8S 1.492(14) .
C5S C6S 1.403(13) .
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
C6S C7S 1.329(15) .
C6S H6S1 0.9900 .
C6S H6S2 0.9900 .
C7S C8S 1.400(14) .
C7S H7S1 0.9900 .
C7S H7S2 0.9900 .
C8S H8S1 0.9900 .
C8S H8S2 0.9900 .
O3S C12S 1.505(15) .
O3S C9S 1.511(15) .
C9S C10S 1.420(15) .
C9S H9S1 0.9900 .
C9S H9S2 0.9900 .
C10S C11S 1.330(11) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C11S C12S 1.407(11) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C12S H12A 0.9900 .
C12S H12B 0.9900 .
O3D C12D 1.477(16) .
O3D C9D 1.489(16) .
C9D C10D 1.394(16) .
C9D H9D1 0.9900 .
C9D H9D2 0.9900 .
C10D C11D 1.357(11) .
C10D H10C 0.9900 .
C10D H10D 0.9900 .
C11D C12D 1.410(16) .
C11D H11C 0.9900 .
C11D H11D 0.9900 .
C12D H12C 0.9900 .
C12D H12D 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9N Cl1 0.88 2.37 3.198(4) 156.5 2_655
C12S H12A O1S 0.99 2.58 3.34(3) 133.5 6_565
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
N1 Fe1 Li1 O1 -63.9(3) . . . .
N3 Fe1 Li1 O1 -142.9(4) . . . .
N4 Fe1 Li1 O1 -167.5(3) 2_655 . . .
N5 Fe1 Li1 O1 119.7(2) . . . .
O1 Fe1 Li1 N7 80.7(4) . . . .
N1 Fe1 Li1 N7 16.8(4) . . . .
N3 Fe1 Li1 N7 -62.2(7) . . . .
N4 Fe1 Li1 N7 -86.8(4) 2_655 . . .
N5 Fe1 Li1 N7 -159.6(3) . . . .
O1 Fe1 Li1 Cl1 -84.2(4) . . . .
N1 Fe1 Li1 Cl1 -148.1(3) . . . .
N3 Fe1 Li1 Cl1 132.9(4) . . . .
N4 Fe1 Li1 Cl1 108.3(4) 2_655 . . .
N5 Fe1 Li1 Cl1 35.5(4) . . . .
O1 Fe1 Li1 N5 -157.0(4) . . . 2_655
N1 Fe1 Li1 N5 139.09(18) . . . 2_655
N3 Fe1 Li1 N5 60.1(6) . . . 2_655
N4 Fe1 Li1 N5 35.48(17) 2_655 . . 2_655
N5 Fe1 Li1 N5 -37.3(2) . . . 2_655
O1 Fe1 Li1 N4 167.5(3) . . . 2_655
N1 Fe1 Li1 N4 103.61(19) . . . 2_655
N3 Fe1 Li1 N4 24.6(6) . . . 2_655
N5 Fe1 Li1 N4 -72.8(2) . . . 2_655
O1 Fe1 Li1 N6 54.9(2) . . . .
N1 Fe1 Li1 N6 -9.0(3) . . . .
N3 Fe1 Li1 N6 -88.0(6) . . . .
N4 Fe1 Li1 N6 -112.6(3) 2_655 . . .
N5 Fe1 Li1 N6 174.6(2) . . . .
O1 Fe1 Li1 Fe2 36.38(18) . . . .
N1 Fe1 Li1 Fe2 -27.56(16) . . . .
N3 Fe1 Li1 Fe2 -106.5(5) . . . .
N4 Fe1 Li1 Fe2 -131.2(2) 2_655 . . .
N5 Fe1 Li1 Fe2 156.06(11) . . . .
N6 Fe2 Li1 O1 -171.6(3) . . . .
N2 Fe2 Li1 O1 77.1(3) . . . .
N10 Fe2 Li1 O1 -44.6(3) . . . .
N8 Fe2 Li1 O1 -139.9(2) . . . .
N6 Fe2 Li1 N7 10.84(18) . . . .
N2 Fe2 Li1 N7 -100.4(2) . . . .
O1 Fe2 Li1 N7 -177.5(4) . . . .
N10 Fe2 Li1 N7 137.8(2) . . . .
N8 Fe2 Li1 N7 42.6(3) . . . .
N6 Fe2 Li1 Cl1 -96.8(4) . . . .
N2 Fe2 Li1 Cl1 152.0(3) . . . .
O1 Fe2 Li1 Cl1 74.9(4) . . . .
N10 Fe2 Li1 Cl1 30.2(5) . . . .
N8 Fe2 Li1 Cl1 -65.0(4) . . . .
N6 Fe2 Li1 N5 136.7(4) . . . 2_655
N2 Fe2 Li1 N5 25.4(4) . . . 2_655
O1 Fe2 Li1 N5 -51.7(3) . . . 2_655
N10 Fe2 Li1 N5 -96.4(4) . . . 2_655
N8 Fe2 Li1 N5 168.4(3) . . . 2_655
N6 Fe2 Li1 N4 119.7(3) . . . 2_655
N2 Fe2 Li1 N4 8.4(3) . . . 2_655
O1 Fe2 Li1 N4 -68.7(3) . . . 2_655
N10 Fe2 Li1 N4 -113.4(2) . . . 2_655
N8 Fe2 Li1 N4 151.37(19) . . . 2_655
N2 Fe2 Li1 N6 -111.26(19) . . . .
O1 Fe2 Li1 N6 171.6(3) . . . .
N10 Fe2 Li1 N6 127.0(2) . . . .
N8 Fe2 Li1 N6 31.7(2) . . . .
N6 Fe2 Li1 Fe1 151.0(2) . . . .
N2 Fe2 Li1 Fe1 39.69(17) . . . .
O1 Fe2 Li1 Fe1 -37.44(18) . . . .
N10 Fe2 Li1 Fe1 -82.1(2) . . . .
N8 Fe2 Li1 Fe1 -177.34(12) . . . .
N7 Li1 O1 Fe1 -117.0(3) . . . .
Cl1 Li1 O1 Fe1 115.3(3) . . . .
N5 Li1 O1 Fe1 20.2(3) 2_655 . . .
N4 Li1 O1 Fe1 -8.6(2) 2_655 . . .
N6 Li1 O1 Fe1 -124.95(17) . . . .
Fe2 Li1 O1 Fe1 -119.5(2) . . . .
N7 Li1 O1 Fe2 2.4(4) . . . .
Cl1 Li1 O1 Fe2 -125.3(3) . . . .
N5 Li1 O1 Fe2 139.6(2) 2_655 . . .
N4 Li1 O1 Fe2 110.88(19) 2_655 . . .
N6 Li1 O1 Fe2 -5.5(2) . . . .
Fe1 Li1 O1 Fe2 119.5(2) . . . .
N1 Fe1 O1 Li1 119.3(3) . . . .
N3 Fe1 O1 Li1 151.4(4) . . . .
N4 Fe1 O1 Li1 9.8(3) 2_655 . . .
N5 Fe1 O1 Li1 -77.8(3) . . . .
N1 Fe1 O1 Fe2 4.60(15) . . . .
N3 Fe1 O1 Fe2 36.7(4) . . . .
N4 Fe1 O1 Fe2 -104.90(16) 2_655 . . .
N5 Fe1 O1 Fe2 167.50(14) . . . .
Li1 Fe1 O1 Fe2 -114.7(3) . . . .
N6 Fe2 O1 Li1 6.8(3) . . . .
N2 Fe2 O1 Li1 -111.8(3) . . . .
N10 Fe2 O1 Li1 148.1(3) . . . .
N8 Fe2 O1 Li1 67.2(3) . . . .
N6 Fe2 O1 Fe1 120.11(16) . . . .
N2 Fe2 O1 Fe1 1.49(17) . . . .
N10 Fe2 O1 Fe1 -98.59(16) . . . .
N8 Fe2 O1 Fe1 -179.53(17) . . . .
Li1 Fe2 O1 Fe1 113.3(3) . . . .
O1 Fe1 N1 C3 175.7(3) . . . .
N3 Fe1 N1 C3 8.8(3) . . . .
N4 Fe1 N1 C3 -97.2(3) 2_655 . . .
N5 Fe1 N1 C3 22.0(5) . . . .
Li1 Fe1 N1 C3 -151.9(3) . . . .
O1 Fe1 N1 N2 -17.2(4) . . . .
N3 Fe1 N1 N2 175.9(4) . . . .
N4 Fe1 N1 N2 69.9(4) 2_655 . . .
N5 Fe1 N1 N2 -170.9(3) . . . .
Li1 Fe1 N1 N2 15.2(4) . . . .
C3 N1 N2 C1 -0.3(5) . . . .
Fe1 N1 N2 C1 -168.4(3) . . . .
C3 N1 N2 Fe2 -172.2(3) . . . .
Fe1 N1 N2 Fe2 19.7(4) . . . .
N6 Fe2 N2 N1 -105.1(3) . . . .
O1 Fe2 N2 N1 -10.6(3) . . . .
N10 Fe2 N2 N1 96.3(3) . . . .
N8 Fe2 N2 N1 170.1(2) . . . .
Li1 Fe2 N2 N1 -45.3(3) . . . .
N6 Fe2 N2 C1 88.3(6) . . . .
O1 Fe2 N2 C1 -177.2(5) . . . .
N10 Fe2 N2 C1 -70.4(6) . . . .
N8 Fe2 N2 C1 3.5(6) . . . .
Li1 Fe2 N2 C1 148.0(6) . . . .
O1 Fe1 N3 C8 139.1(3) . . . .
N1 Fe1 N3 C8 172.8(3) . . . .
N4 Fe1 N3 C8 -82.4(3) 2_655 . . .
N5 Fe1 N3 C8 0.4(3) . . . .
Li1 Fe1 N3 C8 -103.0(6) . . . .
O1 Fe1 N3 C4 -39.0(5) . . . .
N1 Fe1 N3 C4 -5.3(3) . . . .
N4 Fe1 N3 C4 99.6(3) 2_655 . . .
N5 Fe1 N3 C4 -177.7(4) . . . .
Li1 Fe1 N3 C4 79.0(6) . . . .
C11 N4 N5 C9 0.7(5) . . . .
Fe1 N4 N5 C9 -166.4(3) 2_655 . . .
Li1 N4 N5 C9 116.0(4) 2_655 . . .
C11 N4 N5 Fe1 167.6(3) . . . .
Fe1 N4 N5 Fe1 0.5(4) 2_655 . . .
Li1 N4 N5 Fe1 -77.0(4) 2_655 . . .
C11 N4 N5 Li1 -115.4(4) . . . 2_655
Fe1 N4 N5 Li1 77.5(3) 2_655 . . 2_655
O1 Fe1 N5 C9 -165.0(3) . . . .
N1 Fe1 N5 C9 -16.8(4) . . . .
N3 Fe1 N5 C9 -3.6(3) . . . .
N4 Fe1 N5 C9 107.8(3) 2_655 . . .
Li1 Fe1 N5 C9 156.9(3) . . . .
O1 Fe1 N5 N4 28.8(4) . . . .
N1 Fe1 N5 N4 177.0(3) . . . .
N3 Fe1 N5 N4 -169.9(4) . . . .
N4 Fe1 N5 N4 -58.5(3) 2_655 . . .
Li1 Fe1 N5 N4 -9.3(4) . . . .
O1 Fe1 N5 Li1 -43.0(3) . . . 2_655
N1 Fe1 N5 Li1 105.2(3) . . . 2_655
N3 Fe1 N5 Li1 118.3(2) . . . 2_655
N4 Fe1 N5 Li1 -130.3(2) 2_655 . . 2_655
Li1 Fe1 N5 Li1 -81.1(3) . . . 2_655
N2 Fe2 N6 C22 -100.2(3) . . . .
O1 Fe2 N6 C22 159.8(3) . . . .
N10 Fe2 N6 C22 46.5(4) . . . .
N8 Fe2 N6 C22 12.6(3) . . . .
Li1 Fe2 N6 C22 164.6(4) . . . .
N2 Fe2 N6 N7 74.8(4) . . . .
O1 Fe2 N6 N7 -25.2(4) . . . .
N10 Fe2 N6 N7 -138.5(3) . . . .
N8 Fe2 N6 N7 -172.4(4) . . . .
Li1 Fe2 N6 N7 -20.3(3) . . . .
N2 Fe2 N6 Li1 95.1(2) . . . .
O1 Fe2 N6 Li1 -4.84(19) . . . .
N10 Fe2 N6 Li1 -118.2(2) . . . .
N8 Fe2 N6 Li1 -152.1(2) . . . .
O1 Li1 N6 C22 -147.0(6) . . . .
N7 Li1 N6 C22 47.8(7) . . . .
Cl1 Li1 N6 C22 -40.2(9) . . . .
N5 Li1 N6 C22 126.5(7) 2_655 . . .
N4 Li1 N6 C22 137.1(6) 2_655 . . .
Fe1 Li1 N6 C22 -179.2(6) . . . .
Fe2 Li1 N6 C22 -152.3(7) . . . .
O1 Li1 N6 N7 165.2(4) . . . .
Cl1 Li1 N6 N7 -88.1(4) . . . .
N5 Li1 N6 N7 78.6(6) 2_655 . . .
N4 Li1 N6 N7 89.3(4) 2_655 . . .
Fe1 Li1 N6 N7 133.0(4) . . . .
Fe2 Li1 N6 N7 159.9(3) . . . .
O1 Li1 N6 Fe2 5.3(2) . . . .
N7 Li1 N6 Fe2 -159.9(3) . . . .
Cl1 Li1 N6 Fe2 112.1(3) . . . .
N5 Li1 N6 Fe2 -81.2(6) 2_655 . . .
N4 Li1 N6 Fe2 -70.6(3) 2_655 . . .
Fe1 Li1 N6 Fe2 -26.9(2) . . . .
C22 N6 N7 C20 1.0(5) . . . .
Fe2 N6 N7 C20 -174.5(3) . . . .
Li1 N6 N7 C20 158.4(5) . . . .
C22 N6 N7 Li1 -157.4(4) . . . .
Fe2 N6 N7 Li1 27.1(4) . . . .
O1 Li1 N7 C20 -156.7(5) . . . .
Cl1 Li1 N7 C20 -32.4(8) . . . .
N5 Li1 N7 C20 85.6(8) 2_655 . . .
N4 Li1 N7 C20 115.2(6) 2_655 . . .
N6 Li1 N7 C20 -141.5(7) . . . .
Fe1 Li1 N7 C20 161.9(5) . . . .
Fe2 Li1 N7 C20 -155.1(6) . . . .
O1 Li1 N7 N6 -15.2(4) . . . .
Cl1 Li1 N7 N6 109.1(4) . . . .
N5 Li1 N7 N6 -132.9(5) 2_655 . . .
N4 Li1 N7 N6 -103.3(4) 2_655 . . .
Fe1 Li1 N7 N6 -56.6(4) . . . .
Fe2 Li1 N7 N6 -13.6(2) . . . .
N6 Fe2 N8 C27 168.5(4) . . . .
N2 Fe2 N8 C27 -78.0(3) . . . .
O1 Fe2 N8 C27 103.2(4) . . . .
N10 Fe2 N8 C27 11.0(3) . . . .
Li1 Fe2 N8 C27 141.8(3) . . . .
N6 Fe2 N8 C23 -12.1(3) . . . .
N2 Fe2 N8 C23 101.5(3) . . . .
O1 Fe2 N8 C23 -77.4(4) . . . .
N10 Fe2 N8 C23 -169.6(3) . . . .
Li1 Fe2 N8 C23 -38.8(4) . . . .
C30 N9 N10 C28 0.4(5) . . . .
C30 N9 N10 Fe2 160.3(3) . . . .
N6 Fe2 N10 C28 -48.0(4) . . . .
N2 Fe2 N10 C28 102.8(3) . . . .
O1 Fe2 N10 C28 -155.9(3) . . . .
N8 Fe2 N10 C28 -14.0(3) . . . .
Li1 Fe2 N10 C28 -131.0(3) . . . .
N6 Fe2 N10 N9 153.9(4) . . . .
N2 Fe2 N10 N9 -55.2(4) . . . .
O1 Fe2 N10 N9 46.1(4) . . . .
N8 Fe2 N10 N9 -172.0(4) . . . .
Li1 Fe2 N10 N9 71.0(5) . . . .
N1 N2 C1 C2 0.6(5) . . . .
Fe2 N2 C1 C2 167.1(4) . . . .
N1 N2 C1 C12 -179.2(4) . . . .
Fe2 N2 C1 C12 -12.6(9) . . . .
N2 C1 C2 C3 -0.6(6) . . . .
C12 C1 C2 C3 179.1(5) . . . .
N2 N1 C3 C2 -0.1(5) . . . .
Fe1 N1 C3 C2 169.9(3) . . . .
N2 N1 C3 C4 178.8(4) . . . .
Fe1 N1 C3 C4 -11.1(5) . . . .
C1 C2 C3 N1 0.5(6) . . . .
C1 C2 C3 C4 -178.2(5) . . . .
C8 N3 C4 C5 2.4(7) . . . .
Fe1 N3 C4 C5 -179.6(3) . . . .
C8 N3 C4 C3 -176.6(4) . . . .
Fe1 N3 C4 C3 1.5(5) . . . .
N1 C3 C4 N3 6.1(6) . . . .
C2 C3 C4 N3 -175.2(5) . . . .
N1 C3 C4 C5 -172.8(4) . . . .
C2 C3 C4 C5 5.9(9) . . . .
N3 C4 C5 C6 -2.6(7) . . . .
C3 C4 C5 C6 176.2(5) . . . .
C4 C5 C6 C7 1.4(7) . . . .
C5 C6 C7 C8 0.1(7) . . . .
C4 N3 C8 C7 -0.9(7) . . . .
Fe1 N3 C8 C7 -178.9(3) . . . .
C4 N3 C8 C9 -179.3(4) . . . .
Fe1 N3 C8 C9 2.7(5) . . . .
C6 C7 C8 N3 -0.4(7) . . . .
C6 C7 C8 C9 177.9(4) . . . .
N4 N5 C9 C10 -0.7(5) . . . .
Fe1 N5 C9 C10 -170.7(3) . . . .
Li1 N5 C9 C10 83.9(5) 2_655 . . .
N4 N5 C9 C8 176.5(4) . . . .
Fe1 N5 C9 C8 6.4(5) . . . .
Li1 N5 C9 C8 -99.0(5) 2_655 . . .
N3 C8 C9 N5 -6.0(6) . . . .
C7 C8 C9 N5 175.6(4) . . . .
N3 C8 C9 C10 170.3(5) . . . .
C7 C8 C9 C10 -8.0(8) . . . .
N5 C9 C10 C11 0.4(5) . . . .
C8 C9 C10 C11 -176.1(5) . . . .
N5 N4 C11 C10 -0.4(5) . . . .
Fe1 N4 C11 C10 158.5(4) 2_655 . . .
Li1 N4 C11 C10 -77.2(5) 2_655 . . .
N5 N4 C11 C16 178.5(4) . . . .
Fe1 N4 C11 C16 -22.5(8) 2_655 . . .
Li1 N4 C11 C16 101.8(5) 2_655 . . .
C9 C10 C11 N4 0.0(5) . . . .
C9 C10 C11 C16 -178.8(5) . . . .
N2 C1 C12 C15 -161.9(5) . . . .
C2 C1 C12 C15 18.4(8) . . . .
N2 C1 C12 C14 76.8(6) . . . .
C2 C1 C12 C14 -102.8(6) . . . .
N2 C1 C12 C13 -42.3(7) . . . .
C2 C1 C12 C13 138.0(6) . . . .
N4 C11 C16 C17 -174.0(5) . . . .
C10 C11 C16 C17 4.7(7) . . . .
N4 C11 C16 C18 66.3(6) . . . .
C10 C11 C16 C18 -114.9(5) . . . .
N4 C11 C16 C19 -55.1(6) . . . .
C10 C11 C16 C19 123.6(5) . . . .
N6 N7 C20 C21 -0.5(5) . . . .
Li1 N7 C20 C21 139.5(6) . . . .
N6 N7 C20 C31 -178.3(4) . . . .
Li1 N7 C20 C31 -38.3(8) . . . .
N7 C20 C21 C22 -0.1(5) . . . .
C31 C20 C21 C22 177.4(5) . . . .
N7 N6 C22 C21 -1.1(5) . . . .
Fe2 N6 C22 C21 175.0(3) . . . .
Li1 N6 C22 C21 -37.4(8) . . . .
N7 N6 C22 C23 172.3(3) . . . .
Fe2 N6 C22 C23 -11.6(5) . . . .
Li1 N6 C22 C23 136.0(6) . . . .
C20 C21 C22 N6 0.7(5) . . . .
C20 C21 C22 C23 -170.7(5) . . . .
C27 N8 C23 C24 4.6(6) . . . .
Fe2 N8 C23 C24 -174.8(3) . . . .
C27 N8 C23 C22 -170.6(4) . . . .
Fe2 N8 C23 C22 10.0(5) . . . .
N6 C22 C23 N8 0.6(5) . . . .
C21 C22 C23 N8 171.6(5) . . . .
N6 C22 C23 C24 -174.2(4) . . . .
C21 C22 C23 C24 -3.1(8) . . . .
N8 C23 C24 C25 -1.4(7) . . . .
C22 C23 C24 C25 173.0(4) . . . .
C23 C24 C25 C26 -2.1(7) . . . .
C24 C25 C26 C27 2.5(7) . . . .
C23 N8 C27 C26 -4.2(7) . . . .
Fe2 N8 C27 C26 175.2(3) . . . .
C23 N8 C27 C28 174.0(4) . . . .
Fe2 N8 C27 C28 -6.7(5) . . . .
C25 C26 C27 N8 0.6(7) . . . .
C25 C26 C27 C28 -177.2(4) . . . .
N9 N10 C28 C29 -0.1(5) . . . .
Fe2 N10 C28 C29 -164.0(3) . . . .
N9 N10 C28 C27 179.5(4) . . . .
Fe2 N10 C28 C27 15.6(5) . . . .
N8 C27 C28 N10 -5.8(6) . . . .
C26 C27 C28 N10 172.2(4) . . . .
N8 C27 C28 C29 173.6(5) . . . .
C26 C27 C28 C29 -8.4(8) . . . .
N10 C28 C29 C30 -0.3(5) . . . .
C27 C28 C29 C30 -179.7(5) . . . .
N10 N9 C30 C29 -0.6(5) . . . .
N10 N9 C30 C35 -178.6(4) . . . .
C28 C29 C30 N9 0.5(5) . . . .
C28 C29 C30 C35 178.3(5) . . . .
N7 C20 C31 C33 -153.9(5) . . . .
C21 C20 C31 C33 28.8(7) . . . .
N7 C20 C31 C34 86.2(5) . . . .
C21 C20 C31 C34 -91.1(6) . . . .
N7 C20 C31 C32 -33.3(6) . . . .
C21 C20 C31 C32 149.4(5) . . . .
N9 C30 C35 C38 -34.7(6) . . . .
C29 C30 C35 C38 147.8(5) . . . .
N9 C30 C35 C37 86.9(6) . . . .
C29 C30 C35 C37 -90.6(7) . . . .
N9 C30 C35 C36 -154.7(5) . . . .
C29 C30 C35 C36 27.8(8) . . . .
C4S O1S C1S C2S 7(2) . . . .
O1S C1S C2S C3S -18(3) . . . .
C1S C2S C3S C4S 22(3) . . . .
C2S C3S C4S O1S -18(3) . . . .
C1S O1S C4S C3S 6(2) . . . .
C4D O1D C1D C2D 28(3) . . . .
O1D C1D C2D C3D 1(4) . . . .
C1D C2D C3D C4D -33(4) . . . .
C2D C3D C4D O1D 49(2) . . . .
C1D O1D C4D C3D -45(2) . . . .
C8S O2S C5S C6S 20(3) . . . .
O2S C5S C6S C7S -17(3) . . . .
C5S C6S C7S C8S 7(3) . . . .
C6S C7S C8S O2S 6(3) . . . .
C5S O2S C8S C7S -15(3) . . . .
C12S O3S C9S C10S -38(3) . . . .
O3S C9S C10S C11S 45(3) . . . .
C9S C10S C11S C12S -34(4) . . . .
C10S C11S C12S O3S 6(4) . . . .
C9S O3S C12S C11S 21(3) . . . .
C12D O3D C9D C10D 10(4) . . . .
O3D C9D C10D C11D -22(4) . . . .
C9D C10D C11D C12D 26(5) . . . .
C10D C11D C12D O3D -19(5) . . . .
C9D O3D C12D C11D 5(4) . . . .
