#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:46:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179154 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/15/4311503.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_4311503
loop_
_publ_author_name
'Louise Huebner'
'Anna Kornienko'
'Thomas J. Emge'
'John G. Brennan'
_publ_section_title
;
 Heterometallic Lanthanide Group 12 Metal Iodides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5659
_journal_page_last               5664
_journal_paper_doi               10.1021/ic049560f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C55 H55 I6 N11 Yb2'
_chemical_formula_weight         1977.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.302(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9496(12)
_cell_length_b                   15.8012(7)
_cell_length_c                   16.0894(8)
_cell_measurement_reflns_used    7550
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.6
_cell_volume                     6332.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64409
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.904
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         15696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0170P)²+4.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                12855
_reflns_number_total             15696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049560fsi20040405_103618.cif
_cod_data_source_block           ybi3py
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.618508(7) 0.346956(11) 0.927491(11) 0.01399(4) Uani 1 1 d . . .
I1 I 0.662747(12) 0.270971(18) 0.792979(18) 0.01998(7) Uani 1 1 d . . .
I2 I 0.578043(11) 0.414234(18) 1.069357(18) 0.01943(6) Uani 1 1 d . . .
N1 N 0.58838(14) 0.2039(2) 0.9553(2) 0.0193(8) Uani 1 1 d . . .
N2 N 0.69454(14) 0.2821(2) 1.0377(2) 0.0191(8) Uani 1 1 d . . .
N3 N 0.69413(14) 0.4466(2) 0.9635(2) 0.0176(8) Uani 1 1 d . . .
N4 N 0.59225(14) 0.4787(2) 0.8431(2) 0.0158(8) Uani 1 1 d . . .
N5 N 0.52719(14) 0.3321(2) 0.8261(2) 0.0192(8) Uani 1 1 d . . .
C1 C 0.57315(18) 0.1465(3) 0.8917(3) 0.0236(10) Uani 1 1 d . . .
H1 H 0.5688 0.1644 0.8337 0.028 Uiso 1 1 calc R . .
C2 C 0.5635(2) 0.0625(3) 0.9065(3) 0.0302(12) Uani 1 1 d . . .
H2 H 0.5524 0.0242 0.8593 0.036 Uiso 1 1 calc R . .
C3 C 0.5702(2) 0.0348(3) 0.9905(3) 0.0346(13) Uani 1 1 d . . .
H3 H 0.5647 -0.0229 1.0026 0.041 Uiso 1 1 calc R . .
C4 C 0.5849(2) 0.0934(3) 1.0557(3) 0.0316(12) Uani 1 1 d . . .
H4 H 0.5891 0.0768 1.1140 0.038 Uiso 1 1 calc R . .
C5 C 0.59379(18) 0.1770(3) 1.0368(3) 0.0231(10) Uani 1 1 d . . .
H5 H 0.6040 0.2166 1.0830 0.028 Uiso 1 1 calc R . .
C6 C 0.71888(18) 0.2104(3) 1.0245(3) 0.0230(10) Uani 1 1 d . . .
H6 H 0.7027 0.1787 0.9737 0.028 Uiso 1 1 calc R . .
C7 C 0.76557(19) 0.1799(3) 1.0796(3) 0.0287(11) Uani 1 1 d . . .
H7 H 0.7813 0.1290 1.0667 0.034 Uiso 1 1 calc R . .
C8 C 0.78912(19) 0.2249(3) 1.1540(3) 0.0297(11) Uani 1 1 d . . .
H8 H 0.8217 0.2059 1.1931 0.036 Uiso 1 1 calc R . .
C9 C 0.76475(18) 0.2973(3) 1.1706(3) 0.0241(10) Uani 1 1 d . . .
H9 H 0.7798 0.3289 1.2220 0.029 Uiso 1 1 calc R . .
C10 C 0.71818(17) 0.3236(3) 1.1118(3) 0.0184(9) Uani 1 1 d . . .
H10 H 0.7017 0.3740 1.1241 0.022 Uiso 1 1 calc R . .
C11 C 0.74201(17) 0.4274(3) 0.9503(3) 0.0196(9) Uani 1 1 d . . .
H11 H 0.7474 0.3717 0.9320 0.023 Uiso 1 1 calc R . .
C12 C 0.78324(17) 0.4846(3) 0.9621(3) 0.0204(10) Uani 1 1 d . . .
H12 H 0.8160 0.4689 0.9510 0.024 Uiso 1 1 calc R . .
C13 C 0.77656(19) 0.5655(3) 0.9905(3) 0.0265(11) Uani 1 1 d . . .
H13 H 0.8045 0.6063 0.9984 0.032 Uiso 1 1 calc R . .
C14 C 0.72838(18) 0.5861(3) 1.0070(3) 0.0213(10) Uani 1 1 d . . .
H14 H 0.7230 0.6405 1.0285 0.026 Uiso 1 1 calc R . .
C15 C 0.68856(17) 0.5258(3) 0.9916(3) 0.0195(10) Uani 1 1 d . . .
H15 H 0.6552 0.5406 1.0013 0.023 Uiso 1 1 calc R . .
C16 C 0.55355(18) 0.5302(3) 0.8548(3) 0.0206(10) Uani 1 1 d . . .
H16 H 0.5366 0.5162 0.8982 0.025 Uiso 1 1 calc R . .
C17 C 0.53747(19) 0.6026(3) 0.8062(3) 0.0246(10) Uani 1 1 d . . .
H17 H 0.5103 0.6376 0.8170 0.030 Uiso 1 1 calc R . .
C18 C 0.56088(18) 0.6236(3) 0.7423(3) 0.0230(10) Uani 1 1 d . . .
H18 H 0.5500 0.6727 0.7077 0.028 Uiso 1 1 calc R . .
C19 C 0.60066(18) 0.5713(3) 0.7298(3) 0.0206(10) Uani 1 1 d . . .
H19 H 0.6177 0.5837 0.6862 0.025 Uiso 1 1 calc R . .
C20 C 0.61538(17) 0.5004(3) 0.7817(3) 0.0175(9) Uani 1 1 d . . .
H20 H 0.6433 0.4655 0.7732 0.021 Uiso 1 1 calc R . .
C21 C 0.48371(18) 0.3410(3) 0.8532(3) 0.0209(10) Uani 1 1 d . . .
H21 H 0.4879 0.3406 0.9138 0.025 Uiso 1 1 calc R . .
C22 C 0.43199(19) 0.3509(3) 0.7971(3) 0.0294(11) Uani 1 1 d . . .
H22 H 0.4019 0.3581 0.8191 0.035 Uiso 1 1 calc R . .
C23 C 0.42578(19) 0.3501(3) 0.7102(3) 0.0301(12) Uani 1 1 d . . .
H23 H 0.3912 0.3573 0.6706 0.036 Uiso 1 1 calc R . .
C24 C 0.47017(19) 0.3387(3) 0.6799(3) 0.0274(11) Uani 1 1 d . . .
H24 H 0.4666 0.3362 0.6195 0.033 Uiso 1 1 calc R . .
C25 C 0.51989(19) 0.3308(3) 0.7396(3) 0.0244(10) Uani 1 1 d . . .
H25 H 0.5505 0.3242 0.7188 0.029 Uiso 1 1 calc R . .
Yb2 Yb 0.118101(7) 1.147616(12) 0.168229(12) 0.01447(4) Uani 1 1 d . . .
I3 I 0.086770(11) 1.084414(18) -0.011379(18) 0.01985(6) Uani 1 1 d . . .
I4 I 0.147230(12) 1.218486(18) 0.345672(18) 0.02074(7) Uani 1 1 d . . .
N6 N 0.09648(14) 1.0095(2) 0.2238(2) 0.0174(8) Uani 1 1 d . . .
N7 N 0.19989(14) 1.0572(2) 0.2045(2) 0.0200(8) Uani 1 1 d . . .
N8 N 0.19437(14) 1.2253(2) 0.1394(2) 0.0179(8) Uani 1 1 d . . .
N9 N 0.08367(14) 1.2900(2) 0.1159(2) 0.0186(8) Uani 1 1 d . . .
N10 N 0.02331(14) 1.1517(2) 0.1702(2) 0.0205(8) Uani 1 1 d . . .
C26 C 0.05832(17) 0.9577(3) 0.1764(3) 0.0208(10) Uani 1 1 d . . .
H26 H 0.0397 0.9743 0.1192 0.025 Uiso 1 1 calc R . .
C27 C 0.0450(2) 0.8818(3) 0.2068(3) 0.0306(12) Uani 1 1 d . . .
H27 H 0.0185 0.8464 0.1705 0.037 Uiso 1 1 calc R . .
C28 C 0.07074(19) 0.8577(3) 0.2911(3) 0.0279(11) Uani 1 1 d . . .
H28 H 0.0617 0.8062 0.3140 0.033 Uiso 1 1 calc R . .
C29 C 0.11004(18) 0.9104(3) 0.3411(3) 0.0253(11) Uani 1 1 d . . .
H29 H 0.1283 0.8957 0.3991 0.030 Uiso 1 1 calc R . .
C30 C 0.12224(18) 0.9844(3) 0.3058(3) 0.0219(10) Uani 1 1 d . . .
H30 H 0.1498 1.0194 0.3401 0.026 Uiso 1 1 calc R . .
C31 C 0.20158(19) 0.9864(3) 0.1593(3) 0.0245(10) Uani 1 1 d . . .
H31 H 0.1692 0.9666 0.1204 0.029 Uiso 1 1 calc R . .
C32 C 0.2477(2) 0.9413(3) 0.1663(3) 0.0285(11) Uani 1 1 d . . .
H32 H 0.2472 0.8926 0.1314 0.034 Uiso 1 1 calc R . .
C33 C 0.2950(2) 0.9673(3) 0.2243(3) 0.0316(12) Uani 1 1 d . . .
H33 H 0.3274 0.9366 0.2306 0.038 Uiso 1 1 calc R . .
C34 C 0.29415(18) 1.0396(3) 0.2737(3) 0.0264(11) Uani 1 1 d . . .
H34 H 0.3259 1.0593 0.3145 0.032 Uiso 1 1 calc R . .
C35 C 0.24624(17) 1.0816(3) 0.2618(3) 0.0214(10) Uani 1 1 d . . .
H35 H 0.2457 1.1305 0.2958 0.026 Uiso 1 1 calc R . .
C36 C 0.22113(17) 1.1915(3) 0.0871(3) 0.0196(9) Uani 1 1 d . . .
H36 H 0.2039 1.1487 0.0475 0.024 Uiso 1 1 calc R . .
C37 C 0.27220(18) 1.2154(3) 0.0878(3) 0.0230(10) Uani 1 1 d . . .
H37 H 0.2893 1.1906 0.0488 0.028 Uiso 1 1 calc R . .
C38 C 0.29829(17) 1.2766(3) 0.1466(3) 0.0228(10) Uani 1 1 d . . .
H38 H 0.3341 1.2932 0.1504 0.027 Uiso 1 1 calc R . .
C39 C 0.27068(18) 1.3124(3) 0.1993(3) 0.0245(10) Uani 1 1 d . . .
H39 H 0.2872 1.3549 0.2398 0.029 Uiso 1 1 calc R . .
C40 C 0.21951(18) 1.2868(3) 0.1933(3) 0.0227(10) Uani 1 1 d . . .
H40 H 0.2008 1.3138 0.2290 0.027 Uiso 1 1 calc R . .
C41 C 0.09149(17) 1.3225(3) 0.0433(3) 0.0212(10) Uani 1 1 d . . .
H41 H 0.1054 1.2865 0.0075 0.025 Uiso 1 1 calc R . .
C42 C 0.08042(18) 1.4056(3) 0.0180(3) 0.0265(11) Uani 1 1 d . . .
H42 H 0.0870 1.4260 -0.0336 0.032 Uiso 1 1 calc R . .
C43 C 0.05967(18) 1.4586(3) 0.0686(3) 0.0264(11) Uani 1 1 d . . .
H43 H 0.0523 1.5163 0.0532 0.032 Uiso 1 1 calc R . .
C44 C 0.04981(18) 1.4256(3) 0.1426(3) 0.0253(11) Uani 1 1 d . . .
H44 H 0.0347 1.4601 0.1781 0.030 Uiso 1 1 calc R . .
C45 C 0.06229(18) 1.3420(3) 0.1637(3) 0.0210(10) Uani 1 1 d . . .
H45 H 0.0555 1.3201 0.2146 0.025 Uiso 1 1 calc R . .
C46 C -0.01627(18) 1.1570(3) 0.0956(3) 0.0227(10) Uani 1 1 d . . .
H46 H -0.0071 1.1704 0.0439 0.027 Uiso 1 1 calc R . .
C47 C -0.06929(18) 1.1440(3) 0.0907(3) 0.0271(11) Uani 1 1 d . . .
H47 H -0.0961 1.1478 0.0366 0.033 Uiso 1 1 calc R . .
C48 C -0.0832(2) 1.1254(3) 0.1653(4) 0.0336(13) Uani 1 1 d . . .
H48 H -0.1193 1.1133 0.1635 0.040 Uiso 1 1 calc R . .
C49 C -0.0432(2) 1.1248(3) 0.2427(4) 0.0343(13) Uani 1 1 d . . .
H49 H -0.0520 1.1164 0.2956 0.041 Uiso 1 1 calc R . .
C50 C 0.00957(19) 1.1366(3) 0.2431(3) 0.0248(11) Uani 1 1 d . . .
H50 H 0.0369 1.1338 0.2966 0.030 Uiso 1 1 calc R . .
I5 I 0.376895(13) 0.23373(2) 0.95749(2) 0.02998(8) Uani 1 1 d . . .
I6 I 0.123276(16) 0.69653(2) 0.09001(2) 0.03904(9) Uani 1 1 d . . .
N11 N 0.28793(16) 0.5208(3) 0.3237(3) 0.0308(10) Uani 1 1 d . . .
C51 C 0.2433(2) 0.5445(3) 0.2649(3) 0.0281(11) Uani 1 1 d . . .
H51 H 0.2467 0.5838 0.2220 0.034 Uiso 1 1 calc R . .
C52 C 0.19296(19) 0.5168(3) 0.2615(3) 0.0240(10) Uani 1 1 d . . .
H52 H 0.1626 0.5360 0.2174 0.029 Uiso 1 1 calc R . .
C53 C 0.1872(2) 0.4602(3) 0.3233(3) 0.0290(11) Uani 1 1 d . . .
H53 H 0.1528 0.4402 0.3237 0.035 Uiso 1 1 calc R . .
C54 C 0.2327(2) 0.4336(3) 0.3843(3) 0.0339(12) Uani 1 1 d . . .
H54 H 0.2304 0.3941 0.4275 0.041 Uiso 1 1 calc R . .
C55 C 0.2817(2) 0.4654(3) 0.3817(3) 0.0345(13) Uani 1 1 d . . .
H55 H 0.3129 0.4462 0.4241 0.041 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'
N N 0.0061 0.0033 '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'
Yb Yb -0.3850 5.5486 '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
N3 Yb1 N1 144.64(11) . . ?
N3 Yb1 N4 70.67(11) . . ?
N1 Yb1 N4 144.68(11) . . ?
N3 Yb1 N2 70.88(11) . . ?
N1 Yb1 N2 73.79(11) . . ?
N4 Yb1 N2 141.53(12) . . ?
N3 Yb1 N5 140.21(11) . . ?
N1 Yb1 N5 74.97(11) . . ?
N4 Yb1 N5 69.75(11) . . ?
N2 Yb1 N5 148.63(12) . . ?
N3 Yb1 I2 91.18(8) . . ?
N1 Yb1 I2 89.42(9) . . ?
N4 Yb1 I2 91.04(8) . . ?
N2 Yb1 I2 88.88(8) . . ?
N5 Yb1 I2 93.49(9) . . ?
N3 Yb1 I1 89.11(9) . . ?
N1 Yb1 I1 88.23(9) . . ?
N4 Yb1 I1 92.50(8) . . ?
N2 Yb1 I1 87.77(8) . . ?
N5 Yb1 I1 88.61(9) . . ?
I2 Yb1 I1 176.340(10) . . ?
C1 N1 C5 117.3(4) . . ?
C1 N1 Yb1 121.3(3) . . ?
C5 N1 Yb1 120.8(3) . . ?
C6 N2 C10 115.7(4) . . ?
C6 N2 Yb1 123.5(3) . . ?
C10 N2 Yb1 120.4(3) . . ?
C15 N3 C11 116.7(4) . . ?
C15 N3 Yb1 121.3(3) . . ?
C11 N3 Yb1 121.9(3) . . ?
C20 N4 C16 117.1(4) . . ?
C20 N4 Yb1 120.7(3) . . ?
C16 N4 Yb1 122.2(3) . . ?
C21 N5 C25 117.0(4) . . ?
C21 N5 Yb1 121.1(3) . . ?
C25 N5 Yb1 120.7(3) . . ?
N1 C1 C2 123.1(4) . . ?
C1 C2 C3 119.5(5) . . ?
C4 C3 C2 117.7(5) . . ?
C3 C4 C5 120.2(5) . . ?
N1 C5 C4 122.2(4) . . ?
N2 C6 C7 124.3(4) . . ?
C6 C7 C8 118.4(5) . . ?
C9 C8 C7 119.0(4) . . ?
C8 C9 C10 118.9(4) . . ?
N2 C10 C9 123.8(4) . . ?
N3 C11 C12 123.0(4) . . ?
C11 C12 C13 119.3(4) . . ?
C12 C13 C14 118.8(4) . . ?
C15 C14 C13 118.3(4) . . ?
N3 C15 C14 123.8(4) . . ?
N4 C16 C17 122.7(4) . . ?
C18 C17 C16 119.8(4) . . ?
C17 C18 C19 118.0(4) . . ?
C18 C19 C20 119.2(4) . . ?
N4 C20 C19 123.2(4) . . ?
N5 C21 C22 123.3(4) . . ?
C23 C22 C21 118.5(5) . . ?
C22 C23 C24 119.5(4) . . ?
C25 C24 C23 118.3(5) . . ?
N5 C25 C24 123.3(5) . . ?
N10 Yb2 N9 73.47(12) . . ?
N10 Yb2 N8 147.06(12) . . ?
N9 Yb2 N8 73.60(11) . . ?
N10 Yb2 N6 72.02(12) . . ?
N9 Yb2 N6 145.48(12) . . ?
N8 Yb2 N6 140.86(11) . . ?
N10 Yb2 N7 143.01(12) . . ?
N9 Yb2 N7 143.44(12) . . ?
N8 Yb2 N7 69.86(12) . . ?
N6 Yb2 N7 71.01(12) . . ?
N10 Yb2 I3 91.12(9) . . ?
N9 Yb2 I3 90.03(8) . . ?
N8 Yb2 I3 89.95(8) . . ?
N6 Yb2 I3 91.57(8) . . ?
N7 Yb2 I3 91.03(8) . . ?
N10 Yb2 I4 87.91(9) . . ?
N9 Yb2 I4 87.38(8) . . ?
N8 Yb2 I4 89.55(8) . . ?
N6 Yb2 I4 90.42(8) . . ?
N7 Yb2 I4 91.19(9) . . ?
I3 Yb2 I4 177.406(11) . . ?
C26 N6 C30 117.1(4) . . ?
C26 N6 Yb2 122.4(3) . . ?
C30 N6 Yb2 120.5(3) . . ?
C31 N7 C35 116.7(4) . . ?
C31 N7 Yb2 120.4(3) . . ?
C35 N7 Yb2 122.3(3) . . ?
C36 N8 C40 116.8(4) . . ?
C36 N8 Yb2 120.0(3) . . ?
C40 N8 Yb2 120.3(3) . . ?
C41 N9 C45 116.8(4) . . ?
C41 N9 Yb2 121.0(3) . . ?
C45 N9 Yb2 121.8(3) . . ?
C50 N10 C46 117.9(4) . . ?
C50 N10 Yb2 121.1(3) . . ?
C46 N10 Yb2 120.2(3) . . ?
N6 C26 C27 123.2(4) . . ?
C26 C27 C28 119.2(5) . . ?
C29 C28 C27 118.4(4) . . ?
C30 C29 C28 119.3(4) . . ?
N6 C30 C29 122.8(4) . . ?
N7 C31 C32 123.3(4) . . ?
C31 C32 C33 119.4(5) . . ?
C32 C33 C34 118.4(5) . . ?
C35 C34 C33 118.3(5) . . ?
N7 C35 C34 123.8(4) . . ?
N8 C36 C37 123.5(4) . . ?
C36 C37 C38 118.8(4) . . ?
C39 C38 C37 117.9(4) . . ?
C40 C39 C38 120.0(4) . . ?
N8 C40 C39 123.0(4) . . ?
N9 C41 C42 123.4(4) . . ?
C43 C42 C41 119.1(4) . . ?
C42 C43 C44 118.4(4) . . ?
C45 C44 C43 119.0(4) . . ?
N9 C45 C44 123.3(4) . . ?
N10 C46 C47 122.9(5) . . ?
C46 C47 C48 119.0(5) . . ?
C49 C48 C47 118.3(5) . . ?
C48 C49 C50 119.8(5) . . ?
N10 C50 C49 121.8(5) . . ?
C55 N11 C51 115.8(4) . . ?
N11 C51 C52 124.9(5) . . ?
C51 C52 C53 118.4(4) . . ?
C54 C53 C52 118.1(5) . . ?
C53 C54 C55 118.9(5) . . ?
N11 C55 C54 123.9(5) . . ?
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
Yb1 N3 2.454(4) . ?
Yb1 N1 2.474(4) . ?
Yb1 N4 2.474(3) . ?
Yb1 N2 2.474(4) . ?
Yb1 N5 2.482(3) . ?
Yb1 I2 2.9645(3) . ?
Yb1 I1 2.9729(3) . ?
N1 C1 1.342(5) . ?
N1 C5 1.347(6) . ?
N2 C6 1.342(6) . ?
N2 C10 1.349(5) . ?
N3 C15 1.352(5) . ?
N3 C11 1.353(5) . ?
N4 C20 1.337(5) . ?
N4 C16 1.346(5) . ?
N5 C21 1.327(6) . ?
N5 C25 1.351(6) . ?
C1 C2 1.383(6) . ?
C2 C3 1.386(7) . ?
C3 C4 1.371(7) . ?
C4 C5 1.389(6) . ?
C6 C7 1.372(6) . ?
C7 C8 1.379(7) . ?
C8 C9 1.371(7) . ?
C9 C10 1.374(6) . ?
C11 C12 1.373(6) . ?
C12 C13 1.385(6) . ?
C13 C14 1.388(6) . ?
C14 C15 1.377(6) . ?
C16 C17 1.382(6) . ?
C17 C18 1.374(6) . ?
C18 C19 1.381(6) . ?
C19 C20 1.384(6) . ?
C21 C22 1.401(6) . ?
C22 C23 1.362(7) . ?
C23 C24 1.383(7) . ?
C24 C25 1.381(6) . ?
Yb2 N10 2.470(4) . ?
Yb2 N9 2.479(4) . ?
Yb2 N8 2.481(4) . ?
Yb2 N6 2.482(3) . ?
Yb2 N7 2.489(4) . ?
Yb2 I3 2.9479(4) . ?
Yb2 I4 2.9605(4) . ?
N6 C26 1.345(5) . ?
N6 C30 1.360(5) . ?
N7 C31 1.342(6) . ?
N7 C35 1.349(5) . ?
N8 C36 1.343(5) . ?
N8 C40 1.344(5) . ?
N9 C41 1.342(5) . ?
N9 C45 1.348(5) . ?
N10 C50 1.340(6) . ?
N10 C46 1.346(6) . ?
C26 C27 1.375(6) . ?
C27 C28 1.386(6) . ?
C28 C29 1.386(6) . ?
C29 C30 1.374(6) . ?
C31 C32 1.371(6) . ?
C32 C33 1.379(7) . ?
C33 C34 1.395(7) . ?
C34 C35 1.374(6) . ?
C36 C37 1.375(6) . ?
C37 C38 1.389(6) . ?
C38 C39 1.375(6) . ?
C39 C40 1.365(6) . ?
C41 C42 1.382(6) . ?
C42 C43 1.377(7) . ?
C43 C44 1.387(6) . ?
C44 C45 1.380(6) . ?
C46 C47 1.371(6) . ?
C47 C48 1.379(7) . ?
C48 C49 1.378(7) . ?
C49 C50 1.381(6) . ?
N11 C55 1.322(6) . ?
N11 C51 1.327(6) . ?
C51 C52 1.365(7) . ?
C52 C53 1.376(6) . ?
C53 C54 1.371(7) . ?
C54 C55 1.379(7) . ?
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
N3 Yb1 N1 C1 -118.3(3) . . . . ?
N4 Yb1 N1 C1 59.5(4) . . . . ?
N2 Yb1 N1 C1 -120.5(3) . . . . ?
N5 Yb1 N1 C1 56.7(3) . . . . ?
I2 Yb1 N1 C1 150.5(3) . . . . ?
I1 Yb1 N1 C1 -32.4(3) . . . . ?
N3 Yb1 N1 C5 52.3(4) . . . . ?
N4 Yb1 N1 C5 -129.9(3) . . . . ?
N2 Yb1 N1 C5 50.1(3) . . . . ?
N5 Yb1 N1 C5 -132.7(3) . . . . ?
I2 Yb1 N1 C5 -38.9(3) . . . . ?
I1 Yb1 N1 C5 138.3(3) . . . . ?
N3 Yb1 N2 C6 -118.8(4) . . . . ?
N1 Yb1 N2 C6 59.9(3) . . . . ?
N4 Yb1 N2 C6 -120.2(3) . . . . ?
N5 Yb1 N2 C6 54.7(5) . . . . ?
I2 Yb1 N2 C6 149.6(3) . . . . ?
I1 Yb1 N2 C6 -28.9(3) . . . . ?
N3 Yb1 N2 C10 53.0(3) . . . . ?
N1 Yb1 N2 C10 -128.3(3) . . . . ?
N4 Yb1 N2 C10 51.6(4) . . . . ?
N5 Yb1 N2 C10 -133.5(3) . . . . ?
I2 Yb1 N2 C10 -38.6(3) . . . . ?
I1 Yb1 N2 C10 142.9(3) . . . . ?
N1 Yb1 N3 C15 -126.4(3) . . . . ?
N4 Yb1 N3 C15 55.0(3) . . . . ?
N2 Yb1 N3 C15 -124.1(3) . . . . ?
N5 Yb1 N3 C15 61.2(4) . . . . ?
I2 Yb1 N3 C15 -35.7(3) . . . . ?
I1 Yb1 N3 C15 148.0(3) . . . . ?
N1 Yb1 N3 C11 58.6(4) . . . . ?
N4 Yb1 N3 C11 -120.0(3) . . . . ?
N2 Yb1 N3 C11 60.9(3) . . . . ?
N5 Yb1 N3 C11 -113.8(3) . . . . ?
I2 Yb1 N3 C11 149.3(3) . . . . ?
I1 Yb1 N3 C11 -27.0(3) . . . . ?
N3 Yb1 N4 C20 67.1(3) . . . . ?
N1 Yb1 N4 C20 -111.5(3) . . . . ?
N2 Yb1 N4 C20 68.5(4) . . . . ?
N5 Yb1 N4 C20 -108.7(3) . . . . ?
I2 Yb1 N4 C20 158.0(3) . . . . ?
I1 Yb1 N4 C20 -21.1(3) . . . . ?
N3 Yb1 N4 C16 -114.8(3) . . . . ?
N1 Yb1 N4 C16 66.6(4) . . . . ?
N2 Yb1 N4 C16 -113.4(3) . . . . ?
N5 Yb1 N4 C16 69.4(3) . . . . ?
I2 Yb1 N4 C16 -23.9(3) . . . . ?
I1 Yb1 N4 C16 157.0(3) . . . . ?
N3 Yb1 N5 C21 -106.4(3) . . . . ?
N1 Yb1 N5 C21 78.1(3) . . . . ?
N4 Yb1 N5 C21 -100.2(3) . . . . ?
N2 Yb1 N5 C21 83.2(4) . . . . ?
I2 Yb1 N5 C21 -10.3(3) . . . . ?
I1 Yb1 N5 C21 166.7(3) . . . . ?
N3 Yb1 N5 C25 60.9(4) . . . . ?
N1 Yb1 N5 C25 -114.6(3) . . . . ?
N4 Yb1 N5 C25 67.1(3) . . . . ?
N2 Yb1 N5 C25 -109.5(4) . . . . ?
I2 Yb1 N5 C25 157.0(3) . . . . ?
I1 Yb1 N5 C25 -26.0(3) . . . . ?
C5 N1 C1 C2 -0.6(7) . . . . ?
Yb1 N1 C1 C2 170.3(4) . . . . ?
N1 C1 C2 C3 -0.6(8) . . . . ?
C1 C2 C3 C4 1.6(8) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C1 N1 C5 C4 1.0(7) . . . . ?
Yb1 N1 C5 C4 -170.1(4) . . . . ?
C3 C4 C5 N1 0.0(8) . . . . ?
C10 N2 C6 C7 -1.8(7) . . . . ?
Yb1 N2 C6 C7 170.3(4) . . . . ?
N2 C6 C7 C8 0.7(8) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C7 C8 C9 C10 -1.2(7) . . . . ?
C6 N2 C10 C9 1.4(6) . . . . ?
Yb1 N2 C10 C9 -171.0(3) . . . . ?
C8 C9 C10 N2 0.0(7) . . . . ?
C15 N3 C11 C12 -1.6(6) . . . . ?
Yb1 N3 C11 C12 173.6(3) . . . . ?
N3 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C12 C13 C14 C15 -2.2(6) . . . . ?
C11 N3 C15 C14 -0.1(6) . . . . ?
Yb1 N3 C15 C14 -175.3(3) . . . . ?
C13 C14 C15 N3 2.0(7) . . . . ?
C20 N4 C16 C17 0.2(6) . . . . ?
Yb1 N4 C16 C17 -178.0(3) . . . . ?
N4 C16 C17 C18 0.8(7) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C16 N4 C20 C19 -1.2(6) . . . . ?
Yb1 N4 C20 C19 177.0(3) . . . . ?
C18 C19 C20 N4 1.2(7) . . . . ?
C25 N5 C21 C22 -1.6(6) . . . . ?
Yb1 N5 C21 C22 166.2(3) . . . . ?
N5 C21 C22 C23 1.1(7) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 C23 C24 C25 -1.8(7) . . . . ?
C21 N5 C25 C24 0.3(7) . . . . ?
Yb1 N5 C25 C24 -167.5(3) . . . . ?
C23 C24 C25 N5 1.4(7) . . . . ?
N10 Yb2 N6 C26 61.0(3) . . . . ?
N9 Yb2 N6 C26 62.7(4) . . . . ?
N8 Yb2 N6 C26 -121.5(3) . . . . ?
N7 Yb2 N6 C26 -120.2(3) . . . . ?
I3 Yb2 N6 C26 -29.7(3) . . . . ?
I4 Yb2 N6 C26 148.7(3) . . . . ?
N10 Yb2 N6 C30 -117.0(3) . . . . ?
N9 Yb2 N6 C30 -115.3(3) . . . . ?
N8 Yb2 N6 C30 60.5(4) . . . . ?
N7 Yb2 N6 C30 61.8(3) . . . . ?
I3 Yb2 N6 C30 152.3(3) . . . . ?
I4 Yb2 N6 C30 -29.3(3) . . . . ?
N10 Yb2 N7 C31 68.3(4) . . . . ?
N9 Yb2 N7 C31 -116.4(3) . . . . ?
N8 Yb2 N7 C31 -114.5(3) . . . . ?
N6 Yb2 N7 C31 66.4(3) . . . . ?
I3 Yb2 N7 C31 -24.9(3) . . . . ?
I4 Yb2 N7 C31 156.4(3) . . . . ?
N10 Yb2 N7 C35 -120.4(3) . . . . ?
N9 Yb2 N7 C35 54.9(4) . . . . ?
N8 Yb2 N7 C35 56.8(3) . . . . ?
N6 Yb2 N7 C35 -122.3(3) . . . . ?
I3 Yb2 N7 C35 146.4(3) . . . . ?
I4 Yb2 N7 C35 -32.3(3) . . . . ?
N10 Yb2 N8 C36 -128.1(3) . . . . ?
N9 Yb2 N8 C36 -126.2(3) . . . . ?
N6 Yb2 N8 C36 56.3(4) . . . . ?
N7 Yb2 N8 C36 55.0(3) . . . . ?
I3 Yb2 N8 C36 -36.1(3) . . . . ?
I4 Yb2 N8 C36 146.4(3) . . . . ?
N10 Yb2 N8 C40 71.9(4) . . . . ?
N9 Yb2 N8 C40 73.8(3) . . . . ?
N6 Yb2 N8 C40 -103.7(3) . . . . ?
N7 Yb2 N8 C40 -105.0(3) . . . . ?
I3 Yb2 N8 C40 163.9(3) . . . . ?
I4 Yb2 N8 C40 -13.6(3) . . . . ?
N10 Yb2 N9 C41 -131.2(3) . . . . ?
N8 Yb2 N9 C41 49.9(3) . . . . ?
N6 Yb2 N9 C41 -132.9(3) . . . . ?
N7 Yb2 N9 C41 51.7(4) . . . . ?
I3 Yb2 N9 C41 -40.1(3) . . . . ?
I4 Yb2 N9 C41 140.2(3) . . . . ?
N10 Yb2 N9 C45 57.0(3) . . . . ?
N8 Yb2 N9 C45 -121.9(3) . . . . ?
N6 Yb2 N9 C45 55.3(4) . . . . ?
N7 Yb2 N9 C45 -120.1(3) . . . . ?
I3 Yb2 N9 C45 148.1(3) . . . . ?
I4 Yb2 N9 C45 -31.6(3) . . . . ?
N9 Yb2 N10 C50 -123.0(4) . . . . ?
N8 Yb2 N10 C50 -121.1(3) . . . . ?
N6 Yb2 N10 C50 56.0(3) . . . . ?
N7 Yb2 N10 C50 54.1(4) . . . . ?
I3 Yb2 N10 C50 147.3(3) . . . . ?
I4 Yb2 N10 C50 -35.1(3) . . . . ?
N9 Yb2 N10 C46 66.6(3) . . . . ?
N8 Yb2 N10 C46 68.6(4) . . . . ?
N6 Yb2 N10 C46 -114.4(3) . . . . ?
N7 Yb2 N10 C46 -116.3(3) . . . . ?
I3 Yb2 N10 C46 -23.1(3) . . . . ?
I4 Yb2 N10 C46 154.5(3) . . . . ?
C30 N6 C26 C27 -0.5(7) . . . . ?
Yb2 N6 C26 C27 -178.6(4) . . . . ?
N6 C26 C27 C28 1.9(8) . . . . ?
C26 C27 C28 C29 -1.5(8) . . . . ?
C27 C28 C29 C30 -0.1(7) . . . . ?
C26 N6 C30 C29 -1.2(7) . . . . ?
Yb2 N6 C30 C29 176.9(3) . . . . ?
C28 C29 C30 N6 1.5(7) . . . . ?
C35 N7 C31 C32 -2.6(7) . . . . ?
Yb2 N7 C31 C32 169.1(4) . . . . ?
N7 C31 C32 C33 2.1(7) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C31 N7 C35 C34 1.8(6) . . . . ?
Yb2 N7 C35 C34 -169.8(3) . . . . ?
C33 C34 C35 N7 -0.5(7) . . . . ?
C40 N8 C36 C37 1.3(6) . . . . ?
Yb2 N8 C36 C37 -159.4(3) . . . . ?
N8 C36 C37 C38 1.3(7) . . . . ?
C36 C37 C38 C39 -2.3(7) . . . . ?
C37 C38 C39 C40 0.7(7) . . . . ?
C36 N8 C40 C39 -3.0(6) . . . . ?
Yb2 N8 C40 C39 157.6(4) . . . . ?
C38 C39 C40 N8 2.1(7) . . . . ?
C45 N9 C41 C42 2.1(6) . . . . ?
Yb2 N9 C41 C42 -170.1(3) . . . . ?
N9 C41 C42 C43 -0.8(7) . . . . ?
C41 C42 C43 C44 -1.1(7) . . . . ?
C42 C43 C44 C45 1.5(7) . . . . ?
C41 N9 C45 C44 -1.7(6) . . . . ?
Yb2 N9 C45 C44 170.5(3) . . . . ?
C43 C44 C45 N9 -0.1(7) . . . . ?
C50 N10 C46 C47 -3.0(7) . . . . ?
Yb2 N10 C46 C47 167.7(3) . . . . ?
N10 C46 C47 C48 0.7(7) . . . . ?
C46 C47 C48 C49 3.2(7) . . . . ?
C47 C48 C49 C50 -4.7(7) . . . . ?
C46 N10 C50 C49 1.4(7) . . . . ?
Yb2 N10 C50 C49 -169.2(3) . . . . ?
C48 C49 C50 N10 2.4(7) . . . . ?
C55 N11 C51 C52 0.8(7) . . . . ?
N11 C51 C52 C53 0.3(7) . . . . ?
C51 C52 C53 C54 -1.1(7) . . . . ?
C52 C53 C54 C55 0.8(7) . . . . ?
C51 N11 C55 C54 -1.2(8) . . . . ?
C53 C54 C55 N11 0.4(8) . . . . ?
