#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:55:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179084 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304622.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_4304622
loop_
_publ_author_name
'Remle Çelenligil-Çetin'
'Patrina Paraskevopoulou'
'Rupam Dinda'
'Richard J. Staples'
'Ekkehard Sinn'
'Nigam P. Rath'
'Pericles Stavropoulos'
_publ_section_title
;
Synthesis, Characterization, and Reactivity of Iron Trisamidoamine
Complexes That Undergo Both Metal- and Ligand-Centered Oxidative
Transformations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1165
_journal_page_last               1172
_journal_paper_doi               10.1021/ic702154z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C51 H58 Fe N5 O'
_chemical_formula_weight         812.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.741(15)
_cell_length_b                   14.741(15)
_cell_length_c                   36.61(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6889(14)
_computing_cell_refinement       'SMART (BRUKER, V5.054, 1998)'
_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_data_reduction        'SAINT (BRUKER, V6.01, 1999)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 1998, V5.1)'
_computing_publication_material  'XCIF (Sheldrick and BRUKER, 1997, V5.1)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_method       'ω, 0.3 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            14830
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2598
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2780
_refine_ls_wR_factor_ref         0.3225
_reflns_number_gt                1887
_reflns_number_total             3375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702154z-file005.cif
_cod_data_source_block           ps83
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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_cell_volume        6890(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4304622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.3333 0.6667 1.01376(3) 0.0500(5) Uani 1 3 d S . .
N1 N 0.3333 0.6667 1.07567(15) 0.0306(12) Uani 1 3 d S . .
N2 N 0.4759(3) 0.7802(3) 1.02423(10) 0.0428(9) Uani 1 1 d . . .
C1 C 0.4147(3) 0.7730(3) 1.08489(11) 0.0342(9) Uani 1 1 d . . .
C2 C 0.4193(4) 0.8183(4) 1.11822(11) 0.0420(11) Uani 1 1 d . . .
H2A H 0.3669 0.7823 1.1354 0.050 Uiso 1 1 calc R . .
C3 C 0.5019(4) 0.9176(4) 1.12633(14) 0.0541(13) Uani 1 1 d . . .
H3A H 0.5054 0.9479 1.1490 0.065 Uiso 1 1 calc R . .
C4 C 0.5771(4) 0.9698(4) 1.10108(14) 0.0547(13) Uani 1 1 d . . .
H4A H 0.6337 1.0350 1.1070 0.066 Uiso 1 1 calc R . .
C5 C 0.5725(4) 0.9287(4) 1.06638(13) 0.0442(11) Uani 1 1 d . . .
H5A H 0.6237 0.9673 1.0491 0.053 Uiso 1 1 calc R . .
C6 C 0.4892(3) 0.8278(3) 1.05781(11) 0.0354(9) Uani 1 1 d . . .
C7 C 0.5475(3) 0.8324(3) 0.99516(12) 0.0394(10) Uani 1 1 d . . .
C8 C 0.5434(4) 0.9093(4) 0.97490(14) 0.0498(12) Uani 1 1 d . . .
H8A H 0.4960 0.9307 0.9814 0.060 Uiso 1 1 calc R . .
C9 C 0.6079(4) 0.9547(4) 0.94537(14) 0.0512(12) Uani 1 1 d . . .
H9A H 0.6048 1.0080 0.9328 0.061 Uiso 1 1 calc R . .
C10 C 0.6771(4) 0.9236(4) 0.93377(13) 0.0477(12) Uani 1 1 d . . .
C11 C 0.6798(5) 0.8458(4) 0.95393(17) 0.0671(17) Uani 1 1 d . . .
H11A H 0.7254 0.8228 0.9468 0.080 Uiso 1 1 calc R . .
C12 C 0.6181(4) 0.8011(4) 0.98412(16) 0.0593(14) Uani 1 1 d . . .
H12A H 0.6234 0.7498 0.9972 0.071 Uiso 1 1 calc R . .
C13 C 0.7440(5) 0.9731(4) 0.89973(16) 0.0663(17) Uani 1 1 d . . .
C14 C 0.8047(5) 1.0940(4) 0.9034(2) 0.082(2) Uani 1 1 d . . .
H14A H 0.7560 1.1183 0.9073 0.123 Uiso 1 1 calc R . .
H14B H 0.8437 1.1246 0.8815 0.123 Uiso 1 1 calc R . .
H14C H 0.8519 1.1140 0.9238 0.123 Uiso 1 1 calc R . .
C15 C 0.8239(6) 0.9352(6) 0.8933(2) 0.100(3) Uani 1 1 d . . .
H15A H 0.7872 0.8603 0.8912 0.150 Uiso 1 1 calc R . .
H15B H 0.8718 0.9563 0.9135 0.150 Uiso 1 1 calc R . .
H15C H 0.8621 0.9658 0.8712 0.150 Uiso 1 1 calc R . .
C16 C 0.6724(6) 0.9446(5) 0.86635(17) 0.091(2) Uani 1 1 d . . .
H16A H 0.6227 0.9677 0.8701 0.137 Uiso 1 1 calc R . .
H16B H 0.6359 0.8701 0.8629 0.137 Uiso 1 1 calc R . .
H16C H 0.7138 0.9783 0.8451 0.137 Uiso 1 1 calc R . .
O1D O 0.3333 0.6667 0.95894(18) 0.0692(19) Uani 1 3 d S . .
N1D N 0.3333 0.6667 0.8987(2) 0.065(2) Uani 1 3 d S . .
C1D C 0.339(5) 0.7075(16) 0.9333(4) 0.078(7) Uani 0.33 1 d P . .
H1DA H 0.3585 0.7799 0.9349 0.094 Uiso 0.33 1 d PR . .
C2D C 0.2467(15) 0.596(2) 0.8700(6) 0.227(11) Uani 0.67 1 d P . .
H2DA H 0.2834 0.5878 0.8498 0.341 Uiso 0.67 1 d PR . .
H2DB H 0.1963 0.5286 0.8793 0.341 Uiso 0.67 1 d PR . .
H2DC H 0.2115 0.6326 0.8620 0.341 Uiso 0.67 1 d PR . .
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
N2 Fe1 N2 116.28(7) 2_665 . ?
N2 Fe1 N2 116.28(7) 2_665 3_565 ?
N2 Fe1 N2 116.28(7) . 3_565 ?
N2 Fe1 O1D 101.27(11) 2_665 . ?
N2 Fe1 O1D 101.27(11) . . ?
N2 Fe1 O1D 101.27(11) 3_565 . ?
N2 Fe1 N1 78.73(11) 2_665 . ?
N2 Fe1 N1 78.73(11) . . ?
N2 Fe1 N1 78.73(11) 3_565 . ?
O1D Fe1 N1 180.000(3) . . ?
C1 N1 C1 114.83(19) 2_665 . ?
C1 N1 C1 114.83(19) 2_665 3_565 ?
C1 N1 C1 114.83(19) . 3_565 ?
C1 N1 Fe1 103.4(3) 2_665 . ?
C1 N1 Fe1 103.4(3) . . ?
C1 N1 Fe1 103.4(3) 3_565 . ?
C6 N2 C7 120.9(4) . . ?
C6 N2 Fe1 115.3(3) . . ?
C7 N2 Fe1 120.2(3) . . ?
C2 C1 C6 121.0(4) . . ?
C2 C1 N1 122.7(4) . . ?
C6 C1 N1 116.3(4) . . ?
C1 C2 C3 120.3(4) . . ?
C4 C3 C2 119.4(4) . . ?
C3 C4 C5 121.9(5) . . ?
C4 C5 C6 119.2(4) . . ?
N2 C6 C1 117.9(4) . . ?
N2 C6 C5 124.1(4) . . ?
C1 C6 C5 118.0(4) . . ?
C8 C7 C12 117.6(4) . . ?
C8 C7 N2 121.3(4) . . ?
C12 C7 N2 120.9(4) . . ?
C9 C8 C7 121.3(4) . . ?
C8 C9 C10 121.8(4) . . ?
C9 C10 C11 116.4(4) . . ?
C9 C10 C13 120.0(4) . . ?
C11 C10 C13 123.5(4) . . ?
C12 C11 C10 122.8(5) . . ?
C11 C12 C7 120.0(5) . . ?
C10 C13 C16 109.2(5) . . ?
C10 C13 C14 110.0(4) . . ?
C16 C13 C14 107.9(5) . . ?
C10 C13 C15 112.1(5) . . ?
C16 C13 C15 108.8(6) . . ?
C14 C13 C15 108.8(6) . . ?
C1D O1D C1D 52.9(14) . 2_665 ?
C1D O1D C1D 52.9(15) . 3_565 ?
C1D O1D C1D 52.9(14) 2_665 3_565 ?
C1D O1D Fe1 149.0(9) . . ?
C1D O1D Fe1 149.0(9) 2_665 . ?
C1D O1D Fe1 149.0(9) 3_565 . ?
C1D N1D C1D 41.2(12) 2_665 . ?
C1D N1D C1D 41.2(12) 2_665 3_565 ?
C1D N1D C1D 41.2(12) . 3_565 ?
C1D N1D C2D 140(3) 2_665 3_565 ?
C1D N1D C2D 107.8(10) . 3_565 ?
C1D N1D C2D 139(3) 3_565 3_565 ?
C1D N1D C2D 107.8(11) 2_665 . ?
C1D N1D C2D 139(3) . . ?
C1D N1D C2D 140(3) 3_565 . ?
C2D N1D C2D 80.4(12) 3_565 . ?
C1D N1D C2D 139(3) 2_665 2_665 ?
C1D N1D C2D 140(3) . 2_665 ?
C1D N1D C2D 107.8(10) 3_565 2_665 ?
C2D N1D C2D 80.4(12) 3_565 2_665 ?
C2D N1D C2D 80.4(12) . 2_665 ?
C1D C1D C1D 60.00(4) 2_665 3_565 ?
C1D C1D O1D 63.5(7) 2_665 . ?
C1D C1D O1D 63.5(7) 3_565 . ?
C1D C1D N1D 69.4(6) 2_665 . ?
C1D C1D N1D 69.4(6) 3_565 . ?
O1D C1D N1D 125.1(15) . . ?
N1D C2D C2D 49.8(6) . 3_565 ?
N1D C2D C2D 49.8(6) . 2_665 ?
C2D C2D C2D 60.000(13) 3_565 2_665 ?
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 N2 1.961(4) 2_665 ?
Fe1 N2 1.961(4) . ?
Fe1 N2 1.961(4) 3_565 ?
Fe1 O1D 2.007(7) . ?
Fe1 N1 2.267(6) . ?
N1 C1 1.459(5) 2_665 ?
N1 C1 1.459(5) . ?
N1 C1 1.459(5) 3_565 ?
N2 C6 1.380(6) . ?
N2 C7 1.423(5) . ?
C1 C2 1.376(6) . ?
C1 C6 1.398(6) . ?
C2 C3 1.390(7) . ?
C3 C4 1.350(8) . ?
C4 C5 1.394(7) . ?
C5 C6 1.411(6) . ?
C7 C8 1.381(7) . ?
C7 C12 1.392(7) . ?
C8 C9 1.373(7) . ?
C9 C10 1.379(7) . ?
C10 C11 1.380(7) . ?
C10 C13 1.529(7) . ?
C11 C12 1.373(7) . ?
C13 C16 1.530(10) . ?
C13 C14 1.550(8) . ?
C13 C15 1.553(9) . ?
O1D C1D 1.095(16) . ?
O1D C1D 1.095(16) 2_665 ?
O1D C1D 1.095(16) 3_565 ?
N1D C1D 1.386(17) 2_665 ?
N1D C1D 1.386(17) . ?
N1D C1D 1.386(16) 3_565 ?
N1D C2D 1.58(2) 3_565 ?
N1D C2D 1.58(2) . ?
N1D C2D 1.58(2) 2_665 ?
C1D C1D 0.98(3) 2_665 ?
C1D C1D 0.98(3) 3_565 ?
C2D C2D 2.04(3) 3_565 ?
C2D C2D 2.04(3) 2_665 ?
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
N2 Fe1 N1 C1 24.1(2) 2_665 . . 2_665 ?
N2 Fe1 N1 C1 144.1(2) . . . 2_665 ?
N2 Fe1 N1 C1 -95.9(2) 3_565 . . 2_665 ?
O1D Fe1 N1 C1 -77(100) . . . 2_665 ?
N2 Fe1 N1 C1 -95.9(2) 2_665 . . . ?
N2 Fe1 N1 C1 24.1(2) . . . . ?
N2 Fe1 N1 C1 144.1(2) 3_565 . . . ?
O1D Fe1 N1 C1 163(100) . . . . ?
N2 Fe1 N1 C1 144.1(2) 2_665 . . 3_565 ?
N2 Fe1 N1 C1 -95.9(2) . . . 3_565 ?
N2 Fe1 N1 C1 24.1(2) 3_565 . . 3_565 ?
O1D Fe1 N1 C1 43(100) . . . 3_565 ?
N2 Fe1 N2 C6 46.9(4) 2_665 . . . ?
N2 Fe1 N2 C6 -95.7(3) 3_565 . . . ?
O1D Fe1 N2 C6 155.6(3) . . . . ?
N1 Fe1 N2 C6 -24.4(3) . . . . ?
N2 Fe1 N2 C7 -111.8(4) 2_665 . . . ?
N2 Fe1 N2 C7 105.6(4) 3_565 . . . ?
O1D Fe1 N2 C7 -3.1(3) . . . . ?
N1 Fe1 N2 C7 176.9(3) . . . . ?
C1 N1 C1 C2 46.7(6) 2_665 . . . ?
C1 N1 C1 C2 -89.7(4) 3_565 . . . ?
Fe1 N1 C1 C2 158.5(4) . . . . ?
C1 N1 C1 C6 -133.3(4) 2_665 . . . ?
C1 N1 C1 C6 90.3(6) 3_565 . . . ?
Fe1 N1 C1 C6 -21.5(3) . . . . ?
C6 C1 C2 C3 -3.7(7) . . . . ?
N1 C1 C2 C3 176.2(4) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C3 C4 C5 2.5(8) . . . . ?
C3 C4 C5 C6 -2.7(8) . . . . ?
C7 N2 C6 C1 178.6(4) . . . . ?
Fe1 N2 C6 C1 20.1(5) . . . . ?
C7 N2 C6 C5 -0.6(6) . . . . ?
Fe1 N2 C6 C5 -159.1(3) . . . . ?
C2 C1 C6 N2 -175.8(4) . . . . ?
N1 C1 C6 N2 4.2(5) . . . . ?
C2 C1 C6 C5 3.4(6) . . . . ?
N1 C1 C6 C5 -176.5(3) . . . . ?
C4 C5 C6 N2 178.9(4) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C6 N2 C7 C8 -78.0(6) . . . . ?
Fe1 N2 C7 C8 79.5(5) . . . . ?
C6 N2 C7 C12 107.7(5) . . . . ?
Fe1 N2 C7 C12 -94.8(5) . . . . ?
C12 C7 C8 C9 -1.2(8) . . . . ?
N2 C7 C8 C9 -175.7(5) . . . . ?
C7 C8 C9 C10 2.2(9) . . . . ?
C8 C9 C10 C11 -1.4(8) . . . . ?
C8 C9 C10 C13 177.3(5) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C13 C10 C11 C12 -179.0(6) . . . . ?
C10 C11 C12 C7 1.2(10) . . . . ?
C8 C7 C12 C11 -0.5(8) . . . . ?
N2 C7 C12 C11 174.0(5) . . . . ?
C9 C10 C13 C16 -64.6(7) . . . . ?
C11 C10 C13 C16 114.0(7) . . . . ?
C9 C10 C13 C14 53.6(8) . . . . ?
C11 C10 C13 C14 -127.8(7) . . . . ?
C9 C10 C13 C15 174.7(6) . . . . ?
C11 C10 C13 C15 -6.7(9) . . . . ?
N2 Fe1 O1D C1D 57(6) 2_665 . . . ?
N2 Fe1 O1D C1D -63(6) . . . . ?
N2 Fe1 O1D C1D 177(6) 3_565 . . . ?
N1 Fe1 O1D C1D 158(100) . . . . ?
N2 Fe1 O1D C1D -63(6) 2_665 . . 2_665 ?
N2 Fe1 O1D C1D 177(6) . . . 2_665 ?
N2 Fe1 O1D C1D 57(6) 3_565 . . 2_665 ?
N1 Fe1 O1D C1D 38(100) . . . 2_665 ?
N2 Fe1 O1D C1D 177(6) 2_665 . . 3_565 ?
N2 Fe1 O1D C1D 57(6) . . . 3_565 ?
N2 Fe1 O1D C1D -63(6) 3_565 . . 3_565 ?
N1 Fe1 O1D C1D -82(100) . . . 3_565 ?
C1D O1D C1D C1D 67.9(5) 3_565 . . 2_665 ?
Fe1 O1D C1D C1D -146.0(3) . . . 2_665 ?
C1D O1D C1D C1D -67.9(5) 2_665 . . 3_565 ?
Fe1 O1D C1D C1D 146.0(2) . . . 3_565 ?
C1D O1D C1D N1D -34.0(3) 2_665 . . . ?
C1D O1D C1D N1D 34.0(2) 3_565 . . . ?
Fe1 O1D C1D N1D 180.00(7) . . . . ?
C1D N1D C1D C1D -64.6(3) 3_565 . . 2_665 ?
C2D N1D C1D C1D 149(5) 3_565 . . 2_665 ?
C2D N1D C1D C1D 54(6) . . . 2_665 ?
C2D N1D C1D C1D -114(6) 2_665 . . 2_665 ?
C1D N1D C1D C1D 64.6(4) 2_665 . . 3_565 ?
C2D N1D C1D C1D -146(5) 3_565 . . 3_565 ?
C2D N1D C1D C1D 118(7) . . . 3_565 ?
C2D N1D C1D C1D -49(6) 2_665 . . 3_565 ?
C1D N1D C1D O1D 32.29(15) 2_665 . . . ?
C1D N1D C1D O1D -32.29(14) 3_565 . . . ?
C2D N1D C1D O1D -178(5) 3_565 . . . ?
C2D N1D C1D O1D 86(6) . . . . ?
C2D N1D C1D O1D -82(6) 2_665 . . . ?
C1D N1D C2D C2D 140(3) 2_665 . . 3_565 ?
C1D N1D C2D C2D 106.2(12) . . . 3_565 ?
C1D N1D C2D C2D 171.7(14) 3_565 . . 3_565 ?
C2D N1D C2D C2D -81.8(9) 2_665 . . 3_565 ?
C1D N1D C2D C2D -138(3) 2_665 . . 2_665 ?
C1D N1D C2D C2D -172.0(16) . . . 2_665 ?
C1D N1D C2D C2D -106.5(10) 3_565 . . 2_665 ?
C2D N1D C2D C2D 81.8(9) 3_565 . . 2_665 ?
