#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/87/4348710.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_4348710
loop_
_publ_author_name
'Milin, Eric'
'Belaïd, Sabrina'
'Patinec, Véronique'
'Triki, Smail'
'Chastanet, Guillaume'
'Marchivie, Mathieu'
_publ_section_title
;
 Dinuclear Spin-Crossover Complexes Based on Tetradentate and Bridging
 Cyanocarbanion Ligands.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9038
_journal_page_last               9046
_journal_paper_doi               10.1021/acs.inorgchem.6b01542
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C56 H36 Fe2 N20'
_chemical_formula_sum            'C56 H36 Fe2 N20'
_chemical_formula_weight         1100.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-22
_audit_creation_method
;
Olex2 1.2
(compiled Sep 16 2015 11:44:03 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.134(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.459(4)
_cell_length_b                   17.0862(10)
_cell_length_c                   13.7949(5)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    320
_cell_measurement_theta_max      25.249
_cell_measurement_theta_min      3.597
_cell_volume                     2607.2(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      320
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17637
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         3.591
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0724 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8676.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+0.4391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2536
_reflns_number_total             4711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01542_si_002.cif
_cod_data_source_block           compound1p-320K
_cod_depositor_comments
;

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C112 H72 Fe4 N40'
_cod_original_formula_weight         2201.49
_cod_original_formula_moiety         '2(C56 H36 Fe2 N20)'
_cod_original_formula_units_Z            1
_cod_database_code               4348710
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00X(H00C,H00D), C011(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00N(H00N), C00S(H00S), C00U(H00U), C00V(H00V),
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Fe01 Fe 0.87688(4) 0.64594(3) 0.31694(3) 0.04240(17) Uani 1 1 d .
N002 N 1.1769(2) 0.40821(15) 0.5785(2) 0.0473(7) Uani 1 1 d .
N003 N 1.0289(3) 0.58866(16) 0.36757(19) 0.0476(8) Uani 1 1 d .
N004 N 0.7286(3) 0.70979(15) 0.26818(19) 0.0465(7) Uani 1 1 d .
N005 N 0.9482(2) 0.73885(15) 0.3968(2) 0.0468(7) Uani 1 1 d .
N006 N 0.8259(3) 0.56424(16) 0.21198(19) 0.0500(7) Uani 1 1 d .
N007 N 0.9332(3) 0.69934(16) 0.20788(19) 0.0494(7) Uani 1 1 d .
C008 C 1.1105(4) 0.5478(2) 0.3992(2) 0.0408(8) Uani 1 1 d .
C009 C 1.3774(3) 0.4272(2) 0.3978(2) 0.0490(9) Uani 1 1 d .
C00A C 1.3077(3) 0.49430(19) 0.3935(2) 0.0433(8) Uani 1 1 d .
C00B C 1.2063(3) 0.49545(18) 0.4358(2) 0.0420(8) Uani 1 1 d .
C00C C 1.1932(3) 0.44597(19) 0.5142(2) 0.0398(8) Uani 1 1 d .
C00D C 1.3180(3) 0.6394(2) 0.3774(3) 0.0547(9) Uani 1 1 d .
C00E C 1.4958(4) 0.4314(2) 0.3837(3) 0.0555(10) Uani 1 1 d .
N00F N 1.5913(3) 0.43306(19) 0.3719(3) 0.0757(10) Uani 1 1 d .
N00G N 1.3069(3) 0.7022(2) 0.4038(2) 0.0779(10) Uani 1 1 d .
C00H C 1.3358(3) 0.5631(2) 0.3448(2) 0.0488(9) Uani 1 1 d .
C00I C 0.9313(3) 0.7638(2) 0.4831(3) 0.0583(10) Uani 1 1 d .
H00I H 0.8820 0.7347 0.5135 0.070 Uiso 1 1 calc R
C00J C 1.3382(4) 0.3521(3) 0.4157(3) 0.0623(10) Uani 1 1 d .
C00K C 0.7507(3) 0.5047(2) 0.2111(3) 0.0585(10) Uani 1 1 d .
H00K H 0.7123 0.5009 0.2625 0.070 Uiso 1 1 calc R
C00L C 1.0176(3) 0.7826(2) 0.3527(3) 0.0530(10) Uani 1 1 d .
N00M N 1.3073(4) 0.2891(2) 0.4263(3) 0.1012(14) Uani 1 1 d .
C00N C 0.6366(4) 0.7166(2) 0.3104(3) 0.0632(11) Uani 1 1 d .
H00N H 0.6325 0.6818 0.3612 0.076 Uiso 1 1 calc R
C00O C 1.3870(4) 0.5571(2) 0.2628(3) 0.0708(12) Uani 1 1 d .
C00P C 0.9683(4) 0.6361(2) 0.1467(3) 0.0687(11) Uani 1 1 d .
H00A H 1.0490 0.6174 0.1793 0.082 Uiso 1 1 calc R
H00B H 0.9684 0.6561 0.0809 0.082 Uiso 1 1 calc R
C00Q C 0.7338(3) 0.7603(2) 0.1945(3) 0.0503(9) Uani 1 1 d .
C00R C 0.8789(3) 0.5703(2) 0.1363(3) 0.0586(10) Uani 1 1 d .
C00S C 0.6495(4) 0.8193(2) 0.1654(3) 0.0689(12) Uani 1 1 d .
H00S H 0.6564 0.8550 0.1163 0.083 Uiso 1 1 calc R
N00T N 1.4254(4) 0.5501(2) 0.1943(3) 0.1111(15) Uani 1 1 d .
C00U C 0.9840(4) 0.8311(3) 0.5296(3) 0.0772(13) Uani 1 1 d .
H00U H 0.9713 0.8466 0.5906 0.093 Uiso 1 1 calc R
C00V C 1.0719(4) 0.8510(2) 0.3943(4) 0.0760(12) Uani 1 1 d .
H00V H 1.1190 0.8804 0.3622 0.091 Uiso 1 1 calc R
C00W C 0.5481(4) 0.7721(3) 0.2829(3) 0.0740(12) Uani 1 1 d .
H00W H 0.4844 0.7742 0.3130 0.089 Uiso 1 1 calc R
C00X C 1.0366(3) 0.7496(2) 0.2575(3) 0.0618(11) Uani 1 1 d .
H00C H 1.0446 0.7919 0.2128 0.074 Uiso 1 1 calc R
H00D H 1.1105 0.7191 0.2724 0.074 Uiso 1 1 calc R
C00Y C 0.7278(4) 0.4490(2) 0.1376(4) 0.0795(13) Uani 1 1 d .
H00Y H 0.6773 0.4070 0.1408 0.095 Uiso 1 1 calc R
C00Z C 1.0545(4) 0.8745(3) 0.4851(4) 0.0877(15) Uani 1 1 d .
H00Z H 1.0911 0.9199 0.5158 0.105 Uiso 1 1 calc R
C010 C 0.5557(4) 0.8248(2) 0.2095(4) 0.0814(13) Uani 1 1 d .
H010 H 0.4978 0.8638 0.1900 0.098 Uiso 1 1 calc R
C011 C 0.8306(4) 0.7451(2) 0.1435(3) 0.0605(10) Uani 1 1 d .
H01A H 0.8609 0.7946 0.1257 0.073 Uiso 1 1 calc R
H01B H 0.7969 0.7164 0.0818 0.073 Uiso 1 1 calc R
C012 C 0.7794(5) 0.4554(3) 0.0596(4) 0.0922(15) Uani 1 1 d .
H012 H 0.7630 0.4187 0.0081 0.111 Uiso 1 1 calc R
C013 C 0.8559(4) 0.5168(3) 0.0585(3) 0.0842(13) Uani 1 1 d .
H013 H 0.8919 0.5225 0.0058 0.101 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 0.0033 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N002 Fe01 N003 85.55(11) 3_766 .
N002 Fe01 N004 95.96(12) 3_766 .
N002 Fe01 N005 97.67(11) 3_766 .
N002 Fe01 N006 96.69(11) 3_766 .
N002 Fe01 N007 178.66(11) 3_766 .
N003 Fe01 N004 176.56(11) . .
N003 Fe01 N005 90.17(11) . .
N003 Fe01 N006 88.48(11) . .
N003 Fe01 N007 93.70(11) . .
N004 Fe01 N006 94.40(11) . .
N004 Fe01 N007 84.84(12) . .
N005 Fe01 N004 86.57(10) . .
N005 Fe01 N006 165.43(12) . .
N005 Fe01 N007 83.44(11) . .
N006 Fe01 N007 82.17(12) . .
C00C N002 Fe01 170.1(3) . 3_766
C008 N003 Fe01 172.2(3) . .
C00N N004 Fe01 127.2(3) . .
C00N N004 C00Q 117.9(3) . .
C00Q N004 Fe01 113.9(3) . .
C00I N005 Fe01 128.4(3) . .
C00I N005 C00L 118.0(3) . .
C00L N005 Fe01 113.6(2) . .
C00K N006 Fe01 127.6(3) . .
C00K N006 C00R 118.4(3) . .
C00R N006 Fe01 114.0(3) . .
C00P N007 Fe01 106.4(2) . .
C00P N007 C011 109.2(3) . .
C00X N007 Fe01 107.02(19) . .
C00X N007 C00P 112.4(3) . .
C00X N007 C011 112.5(3) . .
C011 N007 Fe01 109.1(2) . .
N003 C008 C00B 177.6(3) . .
C00A C009 C00E 120.8(3) . .
C00A C009 C00J 123.7(3) . .
C00J C009 C00E 115.5(3) . .
C009 C00A C00B 120.9(3) . .
C009 C00A C00H 120.0(3) . .
C00B C00A C00H 119.1(3) . .
C008 C00B C00A 120.2(3) . .
C008 C00B C00C 115.4(3) . .
C00C C00B C00A 124.4(3) . .
N002 C00C C00B 176.0(3) . .
N00G C00D C00H 177.9(4) . .
N00F C00E C009 178.6(4) . .
C00D C00H C00A 122.7(3) . .
C00O C00H C00A 120.6(3) . .
C00O C00H C00D 116.7(3) . .
N005 C00I H00I 118.8 . .
N005 C00I C00U 122.5(4) . .
C00U C00I H00I 118.8 . .
N00M C00J C009 176.7(4) . .
N006 C00K H00K 118.7 . .
N006 C00K C00Y 122.6(4) . .
C00Y C00K H00K 118.7 . .
N005 C00L C00V 122.6(4) . .
N005 C00L C00X 115.2(3) . .
C00V C00L C00X 122.2(4) . .
N004 C00N H00N 118.2 . .
N004 C00N C00W 123.5(4) . .
C00W C00N H00N 118.2 . .
N00T C00O C00H 177.3(5) . .
N007 C00P H00A 110.0 . .
N007 C00P H00B 110.0 . .
N007 C00P C00R 108.5(3) . .
H00A C00P H00B 108.4 . .
C00R C00P H00A 110.0 . .
C00R C00P H00B 110.0 . .
N004 C00Q C00S 121.4(4) . .
N004 C00Q C011 115.6(3) . .
C00S C00Q C011 122.9(4) . .
N006 C00R C00P 114.8(3) . .
N006 C00R C013 121.3(4) . .
C013 C00R C00P 123.8(4) . .
C00Q C00S H00S 120.3 . .
C010 C00S C00Q 119.5(4) . .
C010 C00S H00S 120.3 . .
C00I C00U H00U 120.4 . .
C00Z C00U C00I 119.2(4) . .
C00Z C00U H00U 120.4 . .
C00L C00V H00V 121.0 . .
C00L C00V C00Z 118.0(4) . .
C00Z C00V H00V 121.0 . .
C00N C00W H00W 120.9 . .
C00N C00W C010 118.2(4) . .
C010 C00W H00W 120.9 . .
N007 C00X C00L 110.0(3) . .
N007 C00X H00C 109.7 . .
N007 C00X H00D 109.7 . .
C00L C00X H00C 109.7 . .
C00L C00X H00D 109.7 . .
H00C C00X H00D 108.2 . .
C00K C00Y H00Y 120.3 . .
C012 C00Y C00K 119.5(4) . .
C012 C00Y H00Y 120.3 . .
C00U C00Z C00V 119.8(4) . .
C00U C00Z H00Z 120.1 . .
C00V C00Z H00Z 120.1 . .
C00S C010 C00W 119.4(4) . .
C00S C010 H010 120.3 . .
C00W C010 H010 120.3 . .
N007 C011 H01A 109.2 . .
N007 C011 H01B 109.2 . .
C00Q C011 N007 112.2(3) . .
C00Q C011 H01A 109.2 . .
C00Q C011 H01B 109.2 . .
H01A C011 H01B 107.9 . .
C00Y C012 H012 120.6 . .
C00Y C012 C013 118.8(4) . .
C013 C012 H012 120.6 . .
C00R C013 H013 120.3 . .
C012 C013 C00R 119.4(4) . .
C012 C013 H013 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe01 N002 1.944(3) 3_766
Fe01 N003 1.961(3) .
Fe01 N004 1.983(3) .
Fe01 N005 1.983(3) .
Fe01 N006 1.986(3) .
Fe01 N007 2.005(2) .
N002 Fe01 1.944(3) 3_766
N002 C00C 1.151(4) .
N003 C008 1.158(4) .
N004 C00N 1.336(4) .
N004 C00Q 1.347(4) .
N005 C00I 1.326(4) .
N005 C00L 1.347(4) .
N006 C00K 1.331(4) .
N006 C00R 1.341(4) .
N007 C00P 1.490(4) .
N007 C00X 1.479(4) .
N007 C011 1.496(4) .
C008 C00B 1.403(5) .
C009 C00A 1.390(4) .
C009 C00E 1.421(5) .
C009 C00J 1.403(5) .
C00A C00B 1.431(4) .
C00A C00H 1.432(4) .
C00B C00C 1.411(4) .
C00D N00G 1.150(4) .
C00D C00H 1.411(5) .
C00E N00F 1.148(4) .
C00H C00O 1.407(5) .
C00I H00I 0.9300 .
C00I C00U 1.377(5) .
C00J N00M 1.155(4) .
C00K H00K 0.9300 .
C00K C00Y 1.364(5) .
C00L C00V 1.377(5) .
C00L C00X 1.496(5) .
C00N H00N 0.9300 .
C00N C00W 1.368(5) .
C00O N00T 1.149(4) .
C00P H00A 0.9700 .
C00P H00B 0.9700 .
C00P C00R 1.502(5) .
C00Q C00S 1.381(5) .
C00Q C011 1.483(5) .
C00R C013 1.382(5) .
C00S H00S 0.9300 .
C00S C010 1.369(6) .
C00U H00U 0.9300 .
C00U C00Z 1.355(6) .
C00V H00V 0.9300 .
C00V C00Z 1.378(6) .
C00W H00W 0.9300 .
C00W C010 1.374(5) .
C00X H00C 0.9700 .
C00X H00D 0.9700 .
C00Y H00Y 0.9300 .
C00Y C012 1.360(6) .
C00Z H00Z 0.9300 .
C010 H010 0.9300 .
C011 H01A 0.9700 .
C011 H01B 0.9700 .
C012 H012 0.9300 .
C012 C013 1.371(6) .
C013 H013 0.9300 .
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
Fe01 N004 C00N C00W 167.8(3)
Fe01 N004 C00Q C00S -167.3(2)
Fe01 N004 C00Q C011 16.3(3)
Fe01 N005 C00I C00U -178.0(3)
Fe01 N005 C00L C00V 177.8(3)
Fe01 N005 C00L C00X -5.2(4)
Fe01 N006 C00K C00Y -175.9(3)
Fe01 N006 C00R C00P 1.5(4)
Fe01 N006 C00R C013 178.2(3)
Fe01 N007 C00P C00R 39.3(3)
Fe01 N007 C00X C00L -34.9(3)
Fe01 N007 C011 C00Q 19.0(3)
N004 C00N C00W C010 -1.6(6)
N004 C00Q C00S C010 -2.7(5)
N004 C00Q C011 N007 -23.7(4)
N005 C00I C00U C00Z 0.9(6)
N005 C00L C00V C00Z 0.5(5)
N005 C00L C00X N007 27.3(4)
N006 C00K C00Y C012 -2.7(6)
N006 C00R C013 C012 -1.4(6)
N007 C00P C00R N006 -27.7(4)
N007 C00P C00R C013 155.7(3)
C009 C00A C00B C008 -154.5(3)
C009 C00A C00B C00C 25.0(5)
C009 C00A C00H C00D -146.5(3)
C009 C00A C00H C00O 31.4(5)
C00B C00A C00H C00D 34.5(5)
C00B C00A C00H C00O -147.6(3)
C00E C009 C00A C00B -161.3(3)
C00E C009 C00A C00H 19.6(5)
C00H C00A C00B C008 24.6(4)
C00H C00A C00B C00C -156.0(3)
C00I N005 C00L C00V 0.7(5)
C00I N005 C00L C00X 177.8(3)
C00I C00U C00Z C00V 0.4(6)
C00J C009 C00A C00B 18.8(5)
C00J C009 C00A C00H -160.2(3)
C00K N006 C00R C00P -176.3(3)
C00K N006 C00R C013 0.5(5)
C00K C00Y C012 C013 1.7(7)
C00L N005 C00I C00U -1.5(5)
C00L C00V C00Z C00U -1.1(6)
C00N N004 C00Q C00S 2.3(4)
C00N N004 C00Q C011 -174.1(3)
C00N C00W C010 C00S 1.1(6)
C00P N007 C00X C00L -151.4(3)
C00P N007 C011 C00Q 134.9(3)
C00P C00R C013 C012 175.1(4)
C00Q N004 C00N C00W -0.2(5)
C00Q C00S C010 C00W 0.9(6)
C00R N006 C00K C00Y 1.5(5)
C00S C00Q C011 N007 159.9(3)
C00V C00L C00X N007 -155.6(3)
C00X N007 C00P C00R 156.1(3)
C00X N007 C011 C00Q -99.5(3)
C00X C00L C00V C00Z -176.4(3)
C00Y C012 C013 C00R 0.2(7)
C011 N007 C00P C00R -78.3(3)
C011 N007 C00X C00L 84.8(3)
C011 C00Q C00S C010 173.5(4)
