#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:46:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179154 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/15/4311537.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_4311537
loop_
_publ_author_name
'Hiroyasu Sugiyama'
'Ilia Korobkov'
'Sandro Gambarotta'
'Angela Möller'
'Peter H. M. Budzelaar'
_publ_section_title
;
 Preparation, Characterization, and Magnetic Behavior of the Ln
 Derivatives (Ln = Nd, La) of a 2,6-Diiminepyridine Ligand and
 Corresponding Dianion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5771
_journal_page_last               5779
_journal_paper_doi               10.1021/ic049820t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C37 H51 I2 N3 Nd O'
_chemical_formula_weight         951.85
_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            18
_cell_length_a                   29.079(2)
_cell_length_b                   29.079(2)
_cell_length_c                   25.623(4)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.47
_cell_volume                     18764(3)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1229
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45459
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_T_max  0.7703
_exptl_absorpt_correction_T_min  0.3397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7350
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                5044
_reflns_number_total             7350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049820tsi20040212_044603_1.cif
_cod_data_source_block           sg2109
_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_sg_symbol_H-M      'R -3'
_cod_database_code               4311537
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
Nd Nd 0.083916(19) 0.827168(19) 0.660205(19) 0.02521(16) Uani 1 1 d . A .
I1 I 0.09400(3) 0.80209(3) 0.54606(3) 0.0504(2) Uani 1 1 d . . .
I2 I 0.12427(3) 0.91312(3) 0.74716(3) 0.0472(2) Uani 1 1 d . . .
N1 N -0.0106(3) 0.7687(3) 0.6842(3) 0.0276(17) Uani 1 1 d . . .
N2 N 0.0703(3) 0.7665(3) 0.7287(3) 0.0232(16) Uani 1 1 d . . .
N3 N 0.1612(3) 0.8107(3) 0.6762(3) 0.0250(16) Uani 1 1 d . . .
O1 O 0.0595(3) 0.8898(3) 0.6145(3) 0.0408(17) Uani 1 1 d . . .
C1 C -0.0685(4) 0.8084(4) 0.6805(4) 0.036(2) Uani 1 1 d . . .
C2 C -0.1095(4) 0.8123(4) 0.6554(4) 0.041(3) Uani 1 1 d . . .
H2A H -0.1212 0.8344 0.6697 0.049 Uiso 1 1 calc R . .
C3 C -0.1325(4) 0.7847(4) 0.6108(4) 0.043(3) Uani 1 1 d . . .
H3A H -0.1591 0.7888 0.5941 0.052 Uiso 1 1 calc R . .
C4 C -0.1168(4) 0.7507(4) 0.5901(4) 0.037(2) Uani 1 1 d . . .
H4A H -0.1331 0.7319 0.5593 0.045 Uiso 1 1 calc R . .
C5 C -0.0775(4) 0.7435(4) 0.6134(4) 0.034(2) Uani 1 1 d . . .
C6 C -0.0533(4) 0.7733(4) 0.6598(4) 0.033(2) Uani 1 1 d . . .
C7 C -0.0437(4) 0.8417(4) 0.7296(4) 0.043(3) Uani 1 1 d . . .
H7A H -0.0148 0.8354 0.7411 0.051 Uiso 1 1 calc R . .
C8 C -0.0190(5) 0.9011(5) 0.7191(5) 0.061(3) Uani 1 1 d . . .
H8A H 0.0071 0.9115 0.6915 0.092 Uiso 1 1 calc R . .
H8B H -0.0019 0.9208 0.7506 0.092 Uiso 1 1 calc R . .
H8C H -0.0466 0.9088 0.7087 0.092 Uiso 1 1 calc R . .
C9 C -0.0839(6) 0.8249(6) 0.7746(5) 0.074(4) Uani 1 1 d . . .
H9A H -0.0990 0.7872 0.7812 0.111 Uiso 1 1 calc R . .
H9B H -0.1120 0.8321 0.7652 0.111 Uiso 1 1 calc R . .
H9C H -0.0661 0.8447 0.8058 0.111 Uiso 1 1 calc R . .
C10 C -0.0655(4) 0.7027(4) 0.5905(4) 0.039(2) Uani 1 1 d . . .
H10A H -0.0317 0.7087 0.6058 0.046 Uiso 1 1 calc R . .
C11 C -0.0592(5) 0.7062(6) 0.5311(5) 0.063(4) Uani 1 1 d . . .
H11A H -0.0316 0.7417 0.5215 0.095 Uiso 1 1 calc R . .
H11B H -0.0924 0.6987 0.5151 0.095 Uiso 1 1 calc R . .
H11C H -0.0495 0.6806 0.5192 0.095 Uiso 1 1 calc R . .
C12 C -0.1083(5) 0.6469(4) 0.6046(6) 0.071(4) Uani 1 1 d . . .
H12A H -0.0996 0.6215 0.5898 0.107 Uiso 1 1 calc R . .
H12B H -0.1421 0.6404 0.5908 0.107 Uiso 1 1 calc R . .
H12C H -0.1106 0.6431 0.6423 0.107 Uiso 1 1 calc R . .
C13 C -0.0229(4) 0.7372(4) 0.7268(4) 0.031(2) Uani 1 1 d . . .
C14 C -0.0783(4) 0.7027(4) 0.7468(5) 0.050(3) Uani 1 1 d . . .
H14A H -0.1031 0.7065 0.7245 0.075 Uiso 1 1 calc R . .
H14B H -0.0808 0.7133 0.7821 0.075 Uiso 1 1 calc R . .
H14C H -0.0867 0.6659 0.7468 0.075 Uiso 1 1 calc R . .
C15 C 0.0206(4) 0.7378(4) 0.7538(3) 0.028(2) Uani 1 1 d . . .
C16 C 0.0165(4) 0.7156(4) 0.8018(4) 0.035(2) Uani 1 1 d . . .
H16A H -0.0170 0.6957 0.8174 0.042 Uiso 1 1 calc R . .
C17 C 0.0617(4) 0.7221(4) 0.8280(4) 0.035(2) Uani 1 1 d . . .
H17A H 0.0587 0.7075 0.8614 0.042 Uiso 1 1 calc R . .
C18 C 0.1106(4) 0.7503(4) 0.8041(3) 0.032(2) Uani 1 1 d . . .
H18A H 0.1413 0.7554 0.8216 0.039 Uiso 1 1 calc R . .
C19 C 0.1148(4) 0.7712(4) 0.7543(3) 0.028(2) Uani 1 1 d . . .
C20 C 0.1636(3) 0.7952(4) 0.7236(4) 0.030(2) Uani 1 1 d . . .
C21 C 0.2135(4) 0.8002(5) 0.7480(4) 0.051(3) Uani 1 1 d . . .
H21A H 0.2426 0.8168 0.7232 0.076 Uiso 1 1 calc R . .
H21B H 0.2074 0.7652 0.7570 0.076 Uiso 1 1 calc R . .
H21C H 0.2224 0.8219 0.7792 0.076 Uiso 1 1 calc R . .
C22 C 0.2061(4) 0.7827(4) 0.6135(4) 0.041(2) Uani 1 1 d . . .
C23 C 0.2478(4) 0.7974(4) 0.5774(4) 0.048(3) Uani 1 1 d . . .
H23A H 0.2504 0.7704 0.5598 0.057 Uiso 1 1 calc R . .
C24 C 0.2846(4) 0.8489(5) 0.5669(5) 0.051(3) Uani 1 1 d . . .
H24A H 0.3111 0.8570 0.5417 0.061 Uiso 1 1 calc R . .
C25 C 0.2826(4) 0.8890(4) 0.5934(4) 0.044(3) Uani 1 1 d . . .
H25A H 0.3081 0.9245 0.5864 0.053 Uiso 1 1 calc R . .
C26 C 0.2430(4) 0.8773(4) 0.6307(4) 0.041(3) Uani 1 1 d . . .
C27 C 0.2049(3) 0.8244(4) 0.6407(3) 0.027(2) Uani 1 1 d . . .
C28 C 0.1653(5) 0.7245(4) 0.6213(5) 0.057(3) Uani 1 1 d . . .
H28A H 0.1355 0.7225 0.6418 0.069 Uiso 1 1 calc R . .
C29 C 0.1876(8) 0.6953(6) 0.6508(6) 0.112(7) Uani 1 1 d . . .
H29A H 0.2014 0.7125 0.6841 0.168 Uiso 1 1 calc R . .
H29B H 0.2160 0.6955 0.6307 0.168 Uiso 1 1 calc R . .
H29C H 0.1597 0.6589 0.6566 0.168 Uiso 1 1 calc R . .
C30 C 0.1429(5) 0.6966(5) 0.5682(5) 0.064(4) Uani 1 1 d . . .
H30A H 0.1279 0.7151 0.5495 0.096 Uiso 1 1 calc R . .
H30B H 0.1155 0.6601 0.5743 0.096 Uiso 1 1 calc R . .
H30C H 0.1712 0.6973 0.5477 0.096 Uiso 1 1 calc R . .
C31 C 0.2436(5) 0.9232(4) 0.6603(5) 0.053(3) Uani 1 1 d . . .
H31A H 0.2149 0.9084 0.6867 0.064 Uiso 1 1 calc R . .
C32 C 0.2968(6) 0.9585(6) 0.6881(6) 0.075(4) Uani 1 1 d . . .
H32A H 0.3043 0.9369 0.7116 0.113 Uiso 1 1 calc R . .
H32B H 0.2947 0.9858 0.7079 0.113 Uiso 1 1 calc R . .
H32C H 0.3250 0.9750 0.6624 0.113 Uiso 1 1 calc R . .
C33 C 0.2345(7) 0.9594(6) 0.6234(6) 0.087(5) Uani 1 1 d . . .
H33A H 0.2010 0.9386 0.6053 0.131 Uiso 1 1 calc R . .
H33B H 0.2632 0.9752 0.5982 0.131 Uiso 1 1 calc R . .
H33C H 0.2335 0.9872 0.6435 0.131 Uiso 1 1 calc R . .
C34 C 0.0974(6) 0.9453(5) 0.6118(6) 0.087(6) Uani 0.60 1 d PD A 1
H34A H 0.1280 0.9518 0.5904 0.105 Uiso 0.60 1 calc PR A 1
H34B H 0.1099 0.9600 0.6468 0.105 Uiso 0.60 1 calc PR A 1
C35 C 0.0678(14) 0.9690(7) 0.5875(14) 0.112(13) Uani 0.60 1 d PD A 1
H35A H 0.0917 1.0048 0.5740 0.135 Uiso 0.60 1 calc PR A 1
H35B H 0.0423 0.9701 0.6117 0.135 Uiso 0.60 1 calc PR A 1
C36 C 0.0401(11) 0.9288(7) 0.5434(9) 0.131(18) Uani 0.60 1 d PD A 1
H36A H 0.0106 0.9316 0.5283 0.158 Uiso 0.60 1 calc PR A 1
H36B H 0.0649 0.9322 0.5158 0.158 Uiso 0.60 1 calc PR A 1
C37 C 0.0210(4) 0.8787(4) 0.5742(4) 0.051(3) Uani 0.60 1 d PD A 1
H37A H -0.0138 0.8678 0.5896 0.061 Uiso 0.60 1 calc PR A 1
H37B H 0.0177 0.8500 0.5516 0.061 Uiso 0.60 1 calc PR A 1
C34' C 0.0974(6) 0.9453(5) 0.6118(6) 0.087(6) Uani 0.40 1 d PD A 2
H34C H 0.1326 0.9507 0.6034 0.105 Uiso 0.40 1 calc PR A 2
H34D H 0.0995 0.9623 0.6455 0.105 Uiso 0.40 1 calc PR A 2
C35' C 0.0798(15) 0.9689(10) 0.571(3) 0.39(12) Uani 0.40 1 d PD A 2
H35C H 0.0961 0.9700 0.5368 0.470 Uiso 0.40 1 calc PR A 2
H35D H 0.0874 1.0047 0.5799 0.470 Uiso 0.40 1 calc PR A 2
C36' C 0.0208(9) 0.9299(8) 0.5702(12) 0.075(13) Uani 0.40 1 d PD A 2
H36C H 0.0029 0.9352 0.6000 0.090 Uiso 0.40 1 calc PR A 2
H36D H 0.0041 0.9320 0.5377 0.090 Uiso 0.40 1 calc PR A 2
C37' C 0.0210(4) 0.8787(4) 0.5742(4) 0.051(3) Uani 0.40 1 d PD A 2
H37C H -0.0141 0.8495 0.5842 0.061 Uiso 0.40 1 calc PR A 2
H37D H 0.0318 0.8699 0.5412 0.061 Uiso 0.40 1 calc PR A 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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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 Nd N1 65.9(2) . . ?
N2 Nd O1 150.2(2) . . ?
N1 Nd O1 89.7(2) . . ?
N2 Nd N3 65.1(2) . . ?
N1 Nd N3 127.5(2) . . ?
O1 Nd N3 142.5(2) . . ?
N2 Nd I1 121.93(18) . . ?
N1 Nd I1 106.19(18) . . ?
O1 Nd I1 79.94(16) . . ?
N3 Nd I1 84.87(16) . . ?
N2 Nd I2 85.58(17) . . ?
N1 Nd I2 102.54(18) . . ?
O1 Nd I2 83.25(15) . . ?
N3 Nd I2 91.26(16) . . ?
I1 Nd I2 146.45(3) . . ?
C13 N1 C6 117.4(8) . . ?
C13 N1 Nd 119.5(6) . . ?
C6 N1 Nd 122.3(5) . . ?
C19 N2 C15 117.9(7) . . ?
C19 N2 Nd 118.2(5) . . ?
C15 N2 Nd 121.2(5) . . ?
C20 N3 C27 119.3(7) . . ?
C20 N3 Nd 114.5(6) . . ?
C27 N3 Nd 125.5(5) . . ?
C34 O1 C37 107.0(8) . . ?
C34 O1 Nd 119.8(6) . . ?
C37 O1 Nd 129.4(6) . . ?
C6 C1 C2 118.2(9) . . ?
C6 C1 C7 123.4(9) . . ?
C2 C1 C7 118.3(9) . . ?
C3 C2 C1 121.5(9) . . ?
C2 C3 C4 120.0(10) . . ?
C3 C4 C5 122.0(10) . . ?
C4 C5 C6 117.2(9) . . ?
C4 C5 C10 118.6(9) . . ?
C6 C5 C10 124.1(9) . . ?
C1 C6 C5 121.1(9) . . ?
C1 C6 N1 119.9(9) . . ?
C5 C6 N1 119.0(8) . . ?
C8 C7 C1 112.1(9) . . ?
C8 C7 C9 110.2(9) . . ?
C1 C7 C9 111.8(10) . . ?
C12 C10 C5 111.0(9) . . ?
C12 C10 C11 108.5(10) . . ?
C5 C10 C11 113.6(9) . . ?
N1 C13 C15 116.6(8) . . ?
N1 C13 C14 124.2(9) . . ?
C15 C13 C14 119.2(8) . . ?
C16 C15 N2 120.8(8) . . ?
C16 C15 C13 124.1(9) . . ?
N2 C15 C13 115.0(7) . . ?
C15 C16 C17 120.9(9) . . ?
C18 C17 C16 119.1(8) . . ?
C17 C18 C19 120.3(9) . . ?
C18 C19 N2 121.0(8) . . ?
C18 C19 C20 123.7(8) . . ?
N2 C19 C20 115.1(7) . . ?
N3 C20 C19 117.5(8) . . ?
N3 C20 C21 124.1(8) . . ?
C19 C20 C21 118.5(8) . . ?
C23 C22 C27 116.7(9) . . ?
C23 C22 C28 119.9(10) . . ?
C27 C22 C28 123.4(9) . . ?
C24 C23 C22 122.9(10) . . ?
C23 C24 C25 119.5(10) . . ?
C24 C25 C26 120.6(10) . . ?
C27 C26 C25 119.6(9) . . ?
C27 C26 C31 121.8(9) . . ?
C25 C26 C31 118.6(9) . . ?
C26 C27 C22 120.5(9) . . ?
C26 C27 N3 121.5(8) . . ?
C22 C27 N3 117.9(8) . . ?
C29 C28 C22 112.2(11) . . ?
C29 C28 C30 109.5(11) . . ?
C22 C28 C30 111.0(10) . . ?
C26 C31 C33 111.4(11) . . ?
C26 C31 C32 112.3(10) . . ?
C33 C31 C32 106.8(10) . . ?
O1 C34 C35 104.2(11) . . ?
C34 C35 C36 99.3(14) . . ?
C37 C36 C35 98.7(13) . . ?
O1 C37 C36 107.0(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
Nd N2 2.376(7) . ?
Nd N1 2.479(7) . ?
Nd O1 2.546(6) . ?
Nd N3 2.555(7) . ?
Nd I1 3.0636(9) . ?
Nd I2 3.1074(9) . ?
N1 C13 1.352(11) . ?
N1 C6 1.457(11) . ?
N2 C19 1.396(11) . ?
N2 C15 1.410(11) . ?
N3 C20 1.307(11) . ?
N3 C27 1.448(11) . ?
O1 C34 1.430(14) . ?
O1 C37 1.438(12) . ?
C1 C6 1.403(14) . ?
C1 C2 1.407(14) . ?
C1 C7 1.532(14) . ?
C2 C3 1.365(15) . ?
C3 C4 1.387(15) . ?
C4 C5 1.394(13) . ?
C5 C6 1.432(14) . ?
C5 C10 1.514(14) . ?
C7 C8 1.527(16) . ?
C7 C9 1.537(16) . ?
C10 C12 1.513(15) . ?
C10 C11 1.529(16) . ?
C13 C15 1.434(13) . ?
C13 C14 1.500(13) . ?
C15 C16 1.365(13) . ?
C16 C17 1.401(14) . ?
C17 C18 1.379(13) . ?
C18 C19 1.392(12) . ?
C19 C20 1.460(13) . ?
C20 C21 1.519(13) . ?
C22 C23 1.411(14) . ?
C22 C27 1.414(13) . ?
C22 C28 1.519(15) . ?
C23 C24 1.364(15) . ?
C24 C25 1.372(15) . ?
C25 C26 1.402(14) . ?
C26 C27 1.396(14) . ?
C26 C31 1.529(15) . ?
C28 C29 1.51(2) . ?
C28 C30 1.549(17) . ?
C31 C33 1.531(17) . ?
C31 C32 1.540(19) . ?
C34 C35 1.484(18) . ?
C35 C36 1.53(2) . ?
C36 C37 1.497(17) . ?
C35' C36' 1.51(2) . ?
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 Nd N1 C13 8.1(6) . . . . ?
O1 Nd N1 C13 -154.2(7) . . . . ?
N3 Nd N1 C13 30.4(8) . . . . ?
I1 Nd N1 C13 126.4(6) . . . . ?
I2 Nd N1 C13 -71.1(7) . . . . ?
N2 Nd N1 C6 177.2(7) . . . . ?
O1 Nd N1 C6 14.9(7) . . . . ?
N3 Nd N1 C6 -160.6(6) . . . . ?
I1 Nd N1 C6 -64.5(7) . . . . ?
I2 Nd N1 C6 98.0(7) . . . . ?
N1 Nd N2 C19 -173.2(7) . . . . ?
O1 Nd N2 C19 -135.6(6) . . . . ?
N3 Nd N2 C19 26.1(6) . . . . ?
I1 Nd N2 C19 92.1(6) . . . . ?
I2 Nd N2 C19 -67.4(6) . . . . ?
N1 Nd N2 C15 -12.3(6) . . . . ?
O1 Nd N2 C15 25.4(9) . . . . ?
N3 Nd N2 C15 -173.0(7) . . . . ?
I1 Nd N2 C15 -106.9(6) . . . . ?
I2 Nd N2 C15 93.6(6) . . . . ?
N2 Nd N3 C20 -25.0(6) . . . . ?
N1 Nd N3 C20 -47.4(7) . . . . ?
O1 Nd N3 C20 140.0(6) . . . . ?
I1 Nd N3 C20 -153.9(6) . . . . ?
I2 Nd N3 C20 59.5(6) . . . . ?
N2 Nd N3 C27 164.6(7) . . . . ?
N1 Nd N3 C27 142.3(6) . . . . ?
O1 Nd N3 C27 -30.3(8) . . . . ?
I1 Nd N3 C27 35.8(6) . . . . ?
I2 Nd N3 C27 -110.8(6) . . . . ?
N2 Nd O1 C34 116.2(11) . . . . ?
N1 Nd O1 C34 150.1(10) . . . . ?
N3 Nd O1 C34 -35.8(11) . . . . ?
I1 Nd O1 C34 -103.4(10) . . . . ?
I2 Nd O1 C34 47.4(10) . . . . ?
N2 Nd O1 C37 -88.7(9) . . . . ?
N1 Nd O1 C37 -54.8(9) . . . . ?
N3 Nd O1 C37 119.3(8) . . . . ?
I1 Nd O1 C37 51.7(8) . . . . ?
I2 Nd O1 C37 -157.5(8) . . . . ?
C6 C1 C2 C3 -3.0(16) . . . . ?
C7 C1 C2 C3 178.5(10) . . . . ?
C1 C2 C3 C4 2.0(16) . . . . ?
C2 C3 C4 C5 -0.1(16) . . . . ?
C3 C4 C5 C6 -0.7(14) . . . . ?
C3 C4 C5 C10 175.6(9) . . . . ?
C2 C1 C6 C5 2.2(14) . . . . ?
C7 C1 C6 C5 -179.4(9) . . . . ?
C2 C1 C6 N1 179.2(9) . . . . ?
C7 C1 C6 N1 -2.4(14) . . . . ?
C4 C5 C6 C1 -0.4(14) . . . . ?
C10 C5 C6 C1 -176.5(9) . . . . ?
C4 C5 C6 N1 -177.4(8) . . . . ?
C10 C5 C6 N1 6.5(14) . . . . ?
C13 N1 C6 C1 81.6(11) . . . . ?
Nd N1 C6 C1 -87.8(10) . . . . ?
C13 N1 C6 C5 -101.4(10) . . . . ?
Nd N1 C6 C5 89.3(9) . . . . ?
C6 C1 C7 C8 122.0(11) . . . . ?
C2 C1 C7 C8 -59.6(13) . . . . ?
C6 C1 C7 C9 -113.7(11) . . . . ?
C2 C1 C7 C9 64.7(13) . . . . ?
C4 C5 C10 C12 -75.6(12) . . . . ?
C6 C5 C10 C12 100.5(12) . . . . ?
C4 C5 C10 C11 47.0(13) . . . . ?
C6 C5 C10 C11 -136.9(10) . . . . ?
C6 N1 C13 C15 -173.2(8) . . . . ?
Nd N1 C13 C15 -3.5(11) . . . . ?
C6 N1 C13 C14 6.7(14) . . . . ?
Nd N1 C13 C14 176.3(8) . . . . ?
C19 N2 C15 C16 0.5(13) . . . . ?
Nd N2 C15 C16 -160.6(7) . . . . ?
C19 N2 C15 C13 176.4(8) . . . . ?
Nd N2 C15 C13 15.4(10) . . . . ?
N1 C13 C15 C16 168.7(9) . . . . ?
C14 C13 C15 C16 -11.2(15) . . . . ?
N1 C13 C15 N2 -7.2(12) . . . . ?
C14 C13 C15 N2 173.0(9) . . . . ?
N2 C15 C16 C17 1.8(14) . . . . ?
C13 C15 C16 C17 -173.8(9) . . . . ?
C15 C16 C17 C18 -1.5(15) . . . . ?
C16 C17 C18 C19 -1.0(15) . . . . ?
C17 C18 C19 N2 3.3(14) . . . . ?
C17 C18 C19 C20 -171.5(9) . . . . ?
C15 N2 C19 C18 -3.0(12) . . . . ?
Nd N2 C19 C18 158.6(7) . . . . ?
C15 N2 C19 C20 172.2(8) . . . . ?
Nd N2 C19 C20 -26.2(10) . . . . ?
C27 N3 C20 C19 -167.4(8) . . . . ?
Nd N3 C20 C19 21.7(10) . . . . ?
C27 N3 C20 C21 11.9(14) . . . . ?
Nd N3 C20 C21 -159.0(8) . . . . ?
C18 C19 C20 N3 176.3(9) . . . . ?
N2 C19 C20 N3 1.2(12) . . . . ?
C18 C19 C20 C21 -3.0(14) . . . . ?
N2 C19 C20 C21 -178.1(9) . . . . ?
C27 C22 C23 C24 -2.5(17) . . . . ?
C28 C22 C23 C24 177.3(12) . . . . ?
C22 C23 C24 C25 2.1(19) . . . . ?
C23 C24 C25 C26 -0.5(18) . . . . ?
C24 C25 C26 C27 -0.6(17) . . . . ?
C24 C25 C26 C31 178.2(11) . . . . ?
C25 C26 C27 C22 0.2(15) . . . . ?
C31 C26 C27 C22 -178.6(10) . . . . ?
C25 C26 C27 N3 -175.7(9) . . . . ?
C31 C26 C27 N3 5.5(15) . . . . ?
C23 C22 C27 C26 1.3(15) . . . . ?
C28 C22 C27 C26 -178.5(11) . . . . ?
C23 C22 C27 N3 177.3(9) . . . . ?
C28 C22 C27 N3 -2.4(15) . . . . ?
C20 N3 C27 C26 -101.1(11) . . . . ?
Nd N3 C27 C26 68.8(10) . . . . ?
C20 N3 C27 C22 83.0(11) . . . . ?
Nd N3 C27 C22 -107.1(9) . . . . ?
C23 C22 C28 C29 72.9(15) . . . . ?
C27 C22 C28 C29 -107.3(14) . . . . ?
C23 C22 C28 C30 -50.0(16) . . . . ?
C27 C22 C28 C30 129.8(12) . . . . ?
C27 C26 C31 C33 -117.2(12) . . . . ?
C25 C26 C31 C33 64.0(15) . . . . ?
C27 C26 C31 C32 123.0(12) . . . . ?
C25 C26 C31 C32 -55.7(14) . . . . ?
C37 O1 C34 C35 25(2) . . . . ?
Nd O1 C34 C35 -174.8(19) . . . . ?
O1 C34 C35 C36 -45(3) . . . . ?
C34 C35 C36 C37 46(3) . . . . ?
C34 O1 C37 C36 6(2) . . . . ?
Nd O1 C37 C36 -151.9(17) . . . . ?
C35 C36 C37 O1 -32(3) . . . . ?
