#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:06:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179231 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/51/4315161.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_4315161
loop_
_publ_author_name
'Fuyan Han'
'Jie Zhang'
'Weiyin Yi'
'Zhengxing Zhang'
'Jingyi Yu'
'Linhong Weng'
'Xigeng Zhou'
_publ_section_title
;
 γ-Deprotonation of Anionic Bis(trimethylsilyl)amidolanthanide Complexes
 with a Countered [(TpMe2)2Ln]+ Cation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2793
_journal_page_last               2798
_journal_paper_doi               10.1021/ic902296d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C72 H124 B4 Cl4 Er3 K N26 Si4'
_chemical_formula_weight         2192.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.1090(10)
_cell_angle_beta                 102.518(2)
_cell_angle_gamma                92.641(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2692(18)
_cell_length_b                   14.675(2)
_cell_length_c                   18.683(3)
_cell_measurement_reflns_used    8875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.29
_cell_volume                     3012.0(8)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10481
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.7879
_exptl_absorpt_correction_T_min  0.3899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1105
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.210
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10481
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0889P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                8682
_reflns_number_total             10481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902296d_si_001_4.cif
_cod_data_source_block           hfyhxr606b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3012.1(8)
_cod_database_code               4315161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Er1 Er 0.421513(16) 1.076458(15) 0.301101(11) 0.04142(9) Uani 1 1 d . . .
Er2 Er 0.0000 0.5000 0.5000 0.04907(11) Uani 1 2 d S . .
B1 B 0.6524(5) 0.9458(5) 0.3358(4) 0.0556(15) Uani 1 1 d D . .
H2 H 0.077(4) 0.485(4) 0.2724(18) 0.067 Uiso 1 1 d D . .
B2 B 0.0601(5) 0.4941(4) 0.3293(3) 0.0469(12) Uani 1 1 d D . .
H1 H 0.713(3) 0.896(3) 0.345(3) 0.056 Uiso 1 1 d D . .
Cl1 Cl 0.47383(11) 1.25207(10) 0.30830(9) 0.0610(3) Uani 1 1 d . . .
Cl2 Cl 0.33071(11) 1.10966(11) 0.42266(8) 0.0612(3) Uani 1 1 d . . .
K1 K 0.5000 1.0000 0.5000 0.0596(4) Uani 1 2 d S . .
N1 N 0.5406(4) 0.8829(3) 0.3261(3) 0.0551(10) Uani 1 1 d . . .
N2 N 0.4392(3) 0.9182(3) 0.3145(3) 0.0526(10) Uani 1 1 d . . .
N3 N 0.6712(3) 1.0439(3) 0.4094(2) 0.0470(9) Uani 1 1 d . . .
N4 N 0.5963(3) 1.1108(3) 0.4129(2) 0.0437(9) Uani 1 1 d . . .
N5 N 0.6504(4) 0.9676(3) 0.2613(3) 0.0619(12) Uani 1 1 d . . .
N6 N 0.5747(3) 1.0243(3) 0.2385(2) 0.0513(10) Uani 1 1 d . . .
N7 N 0.2773(4) 1.0119(3) 0.1896(3) 0.0595(11) Uani 1 1 d . . .
N8 N -0.0303(3) 0.4031(3) 0.3067(2) 0.0435(9) Uani 1 1 d . . .
N9 N -0.0708(3) 0.3864(3) 0.3652(2) 0.0505(10) Uani 1 1 d . . .
N10 N 0.1692(3) 0.4861(3) 0.3853(2) 0.0446(9) Uani 1 1 d . . .
N11 N 0.1710(3) 0.4907(3) 0.4613(2) 0.0522(10) Uani 1 1 d . . .
N12 N 0.0116(3) 0.5908(3) 0.3680(2) 0.0447(9) Uani 1 1 d . . .
N13 N -0.0124(4) 0.6177(3) 0.4411(2) 0.0524(10) Uani 1 1 d . . .
Si1 Si 0.1802(2) 1.0888(2) 0.18117(16) 0.1193(9) Uani 1 1 d U . .
Si2 Si 0.26539(17) 0.90354(14) 0.10792(10) 0.0740(5) Uani 1 1 d . . .
C1 C 0.6174(8) 0.7326(6) 0.3416(6) 0.121(3) Uani 1 1 d . . .
H1A H 0.5863 0.6706 0.3403 0.181 Uiso 1 1 calc R . .
H1B H 0.6685 0.7697 0.3929 0.181 Uiso 1 1 calc R . .
H1C H 0.6572 0.7201 0.3007 0.181 Uiso 1 1 calc R . .
C2 C 0.5233(6) 0.7915(4) 0.3275(4) 0.0731(17) Uani 1 1 d . . .
C3 C 0.4110(7) 0.7679(5) 0.3164(4) 0.089(2) Uani 1 1 d . . .
H3A H 0.3751 0.7099 0.3151 0.106 Uiso 1 1 calc R . .
C4 C 0.3597(5) 0.8465(4) 0.3072(3) 0.0637(15) Uani 1 1 d . . .
C5 C 0.2375(5) 0.8595(5) 0.2962(4) 0.087(2) Uani 1 1 d . . .
H5A H 0.1965 0.8173 0.2428 0.131 Uiso 1 1 calc R . .
H5B H 0.2300 0.9275 0.3052 0.131 Uiso 1 1 calc R . .
H5C H 0.2078 0.8421 0.3336 0.131 Uiso 1 1 calc R . .
C6 C 0.8568(5) 1.0270(6) 0.4883(5) 0.091(2) Uani 1 1 d . . .
H6A H 0.8450 0.9631 0.4450 0.137 Uiso 1 1 calc R . .
H6B H 0.8610 1.0184 0.5373 0.137 Uiso 1 1 calc R . .
H6C H 0.9260 1.0639 0.4922 0.137 Uiso 1 1 calc R . .
C7 C 0.7608(4) 1.0823(5) 0.4736(4) 0.0615(15) Uani 1 1 d . . .
C8 C 0.7427(4) 1.1747(4) 0.5195(3) 0.0611(14) Uani 1 1 d . . .
H8A H 0.7898 1.2184 0.5678 0.073 Uiso 1 1 calc R . .
C9 C 0.6407(4) 1.1911(4) 0.4805(3) 0.0471(11) Uani 1 1 d . . .
C10 C 0.5853(5) 1.2819(4) 0.5056(3) 0.0678(16) Uani 1 1 d . . .
H10A H 0.6266 1.3345 0.4995 0.102 Uiso 1 1 calc R . .
H10B H 0.5840 1.3017 0.5605 0.102 Uiso 1 1 calc R . .
H10C H 0.5094 1.2682 0.4730 0.102 Uiso 1 1 calc R . .
C11 C 0.8126(10) 0.8824(10) 0.2230(8) 0.200(7) Uani 1 1 d . . .
H11A H 0.8072 0.8605 0.2647 0.300 Uiso 1 1 calc R . .
H11B H 0.8850 0.9210 0.2367 0.300 Uiso 1 1 calc R . .
H11C H 0.8037 0.8257 0.1738 0.300 Uiso 1 1 calc R . .
C12 C 0.7206(7) 0.9455(6) 0.2133(5) 0.102(3) Uani 1 1 d . . .
C13 C 0.6946(7) 0.9887(6) 0.1613(5) 0.096(2) Uani 1 1 d . . .
H13A H 0.7317 0.9870 0.1225 0.116 Uiso 1 1 calc R . .
C14 C 0.6016(5) 1.0365(4) 0.1764(3) 0.0598(14) Uani 1 1 d . . .
C15 C 0.5403(5) 1.0963(5) 0.1357(4) 0.0770(18) Uani 1 1 d . . .
H15A H 0.4793 1.1198 0.1591 0.116 Uiso 1 1 calc R . .
H15B H 0.5108 1.0556 0.0799 0.116 Uiso 1 1 calc R . .
H15C H 0.5913 1.1519 0.1418 0.116 Uiso 1 1 calc R . .
C16 C 0.2203(10) 1.1670(9) 0.1206(6) 0.164(5) Uani 1 1 d U . .
H16A H 0.1530 1.1718 0.0856 0.246 Uiso 1 1 calc R . .
H16B H 0.2709 1.1342 0.0899 0.246 Uiso 1 1 calc R . .
H16C H 0.2562 1.2324 0.1575 0.246 Uiso 1 1 calc R . .
C17 C 0.0382(7) 1.0398(8) 0.1222(6) 0.151(4) Uani 1 1 d . . .
H3 H 0.0104 1.0832 0.0968 0.226 Uiso 1 1 calc R . .
H17B H -0.0087 1.0351 0.1560 0.226 Uiso 1 1 calc R . .
H17C H 0.0369 0.9750 0.0822 0.226 Uiso 1 1 calc R . .
C18 C 0.1760(5) 1.1879(6) 0.2766(4) 0.086(2) Uani 1 1 d . . .
H18A H 0.1087 1.2178 0.2692 0.129 Uiso 1 1 calc R . .
H18B H 0.2409 1.2374 0.2946 0.129 Uiso 1 1 calc R . .
H18C H 0.1762 1.1602 0.3156 0.129 Uiso 1 1 calc R . .
C19 C 0.3834(7) 0.8298(5) 0.1150(4) 0.098(2) Uani 1 1 d . . .
H19A H 0.3924 0.8165 0.1623 0.147 Uiso 1 1 calc R . .
H19B H 0.4518 0.8666 0.1174 0.147 Uiso 1 1 calc R . .
H19C H 0.3671 0.7681 0.0689 0.147 Uiso 1 1 calc R . .
C20 C 0.2572(7) 0.9235(6) 0.0126(4) 0.103(3) Uani 1 1 d . . .
H20A H 0.3203 0.9704 0.0204 0.154 Uiso 1 1 calc R . .
H20B H 0.1883 0.9486 -0.0011 0.154 Uiso 1 1 calc R . .
H20C H 0.2588 0.8614 -0.0298 0.154 Uiso 1 1 calc R . .
C21 C 0.1363(7) 0.8103(6) 0.0846(5) 0.120(3) Uani 1 1 d . . .
H21A H 0.1353 0.7966 0.1308 0.179 Uiso 1 1 calc R . .
H21B H 0.1391 0.7499 0.0410 0.179 Uiso 1 1 calc R . .
H21C H 0.0692 0.8374 0.0702 0.179 Uiso 1 1 calc R . .
C22 C -0.0517(6) 0.3245(5) 0.1601(3) 0.090(2) Uani 1 1 d . . .
H22A H 0.0035 0.3798 0.1712 0.135 Uiso 1 1 calc R . .
H22B H -0.1195 0.3267 0.1242 0.135 Uiso 1 1 calc R . .
H22C H -0.0228 0.2636 0.1360 0.135 Uiso 1 1 calc R . .
C23 C -0.0771(5) 0.3296(4) 0.2366(3) 0.0589(13) Uani 1 1 d . . .
C24 C -0.1508(5) 0.2647(4) 0.2473(3) 0.0642(14) Uani 1 1 d . . .
H24A H -0.1956 0.2073 0.2082 0.077 Uiso 1 1 calc R . .
C25 C -0.1445(4) 0.3019(4) 0.3268(4) 0.0565(13) Uani 1 1 d . . .
C26 C -0.2066(5) 0.2600(5) 0.3712(4) 0.0809(19) Uani 1 1 d . . .
H26A H -0.1860 0.3030 0.4269 0.121 Uiso 1 1 calc R . .
H26B H -0.1872 0.1952 0.3647 0.121 Uiso 1 1 calc R . .
H26C H -0.2864 0.2550 0.3503 0.121 Uiso 1 1 calc R . .
C27 C 0.2967(5) 0.4553(5) 0.2938(4) 0.0724(16) Uani 1 1 d . . .
H27A H 0.2324 0.4659 0.2596 0.109 Uiso 1 1 calc R . .
H27B H 0.3146 0.3898 0.2681 0.109 Uiso 1 1 calc R . .
H27C H 0.3599 0.5037 0.3044 0.109 Uiso 1 1 calc R . .
C28 C 0.2702(4) 0.4656(3) 0.3706(3) 0.0495(12) Uani 1 1 d . . .
C29 C 0.3369(4) 0.4563(4) 0.4349(3) 0.0551(13) Uani 1 1 d . . .
H29A H 0.4105 0.4420 0.4405 0.066 Uiso 1 1 calc R . .
C30 C 0.2738(4) 0.4725(4) 0.4907(3) 0.0551(12) Uani 1 1 d . . .
C31 C 0.3092(6) 0.4721(6) 0.5729(4) 0.094(2) Uani 1 1 d . . .
H31A H 0.2484 0.4869 0.5984 0.140 Uiso 1 1 calc R . .
H31B H 0.3739 0.5214 0.6040 0.140 Uiso 1 1 calc R . .
H31C H 0.3278 0.4078 0.5688 0.140 Uiso 1 1 calc R . .
C32 C -0.0099(6) 0.6505(5) 0.2570(4) 0.0824(19) Uani 1 1 d . . .
H32A H -0.0374 0.7059 0.2469 0.124 Uiso 1 1 calc R . .
H32B H -0.0533 0.5898 0.2168 0.124 Uiso 1 1 calc R . .
H32C H 0.0679 0.6507 0.2557 0.124 Uiso 1 1 calc R . .
C33 C -0.0205(4) 0.6588(4) 0.3363(3) 0.0543(12) Uani 1 1 d . . .
C34 C -0.0625(5) 0.7285(4) 0.3906(4) 0.0631(14) Uani 1 1 d . . .
H34A H -0.0904 0.7842 0.3853 0.076 Uiso 1 1 calc R . .
C35 C -0.0567(4) 0.7026(4) 0.4552(3) 0.0609(14) Uani 1 1 d . . .
C36 C -0.0903(6) 0.7543(5) 0.5311(4) 0.085(2) Uani 1 1 d . . .
H36A H -0.0761 0.7168 0.5637 0.127 Uiso 1 1 calc R . .
H36B H -0.1692 0.7601 0.5191 0.127 Uiso 1 1 calc R . .
H36C H -0.0473 0.8194 0.5593 0.127 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N7 Er1 N6 97.96(16) . . ?
N7 Er1 N2 94.39(15) . . ?
N6 Er1 N2 79.26(14) . . ?
N7 Er1 N4 167.16(15) . . ?
N6 Er1 N4 73.42(13) . . ?
N2 Er1 N4 74.88(13) . . ?
N7 Er1 Cl1 101.99(12) . . ?
N6 Er1 Cl1 88.57(10) . . ?
N2 Er1 Cl1 160.82(10) . . ?
N4 Er1 Cl1 87.52(9) . . ?
N7 Er1 Cl2 106.24(12) . . ?
N6 Er1 Cl2 149.97(10) . . ?
N2 Er1 Cl2 81.38(11) . . ?
N4 Er1 Cl2 79.51(9) . . ?
Cl1 Er1 Cl2 103.18(5) . . ?
N7 Er1 Si1 27.28(13) . . ?
N6 Er1 Si1 116.22(11) . . ?
N2 Er1 Si1 116.44(11) . . ?
N4 Er1 Si1 165.55(10) . . ?
Cl1 Er1 Si1 82.20(6) . . ?
Cl2 Er1 Si1 92.94(6) . . ?
N7 Er1 K1 130.02(12) . . ?
N6 Er1 K1 102.66(10) . . ?
N2 Er1 K1 47.11(10) . . ?
N4 Er1 K1 46.11(8) . . ?
Cl1 Er1 K1 123.34(3) . . ?
Cl2 Er1 K1 47.83(3) . . ?
Si1 Er1 K1 134.40(6) . . ?
N11 Er2 N11 180.0 . 2_566 ?
N11 Er2 N13 99.95(14) . 2_566 ?
N11 Er2 N13 80.05(14) 2_566 2_566 ?
N11 Er2 N13 80.05(14) . . ?
N11 Er2 N13 99.95(14) 2_566 . ?
N13 Er2 N13 179.999(1) 2_566 . ?
N11 Er2 N9 81.70(14) . . ?
N11 Er2 N9 98.30(14) 2_566 . ?
N13 Er2 N9 97.54(14) 2_566 . ?
N13 Er2 N9 82.46(14) . . ?
N11 Er2 N9 98.30(14) . 2_566 ?
N11 Er2 N9 81.70(14) 2_566 2_566 ?
N13 Er2 N9 82.45(14) 2_566 2_566 ?
N13 Er2 N9 97.55(14) . 2_566 ?
N9 Er2 N9 179.998(1) . 2_566 ?
N3 B1 N5 109.7(4) . . ?
N3 B1 N1 109.6(4) . . ?
N5 B1 N1 111.3(5) . . ?
N3 B1 H1 112(3) . . ?
N5 B1 H1 114(3) . . ?
N1 B1 H1 100(3) . . ?
N12 B2 N10 112.1(4) . . ?
N12 B2 N8 109.3(4) . . ?
N10 B2 N8 109.6(4) . . ?
N12 B2 H2 113(3) . . ?
N10 B2 H2 109(3) . . ?
N8 B2 H2 104(3) . . ?
Er1 Cl2 K1 93.42(4) . . ?
N4 K1 N4 179.999(1) 2_676 . ?
N4 K1 N2 58.68(11) 2_676 2_676 ?
N4 K1 N2 121.32(11) . 2_676 ?
N4 K1 N2 121.32(11) 2_676 . ?
N4 K1 N2 58.68(11) . . ?
N2 K1 N2 180.0 2_676 . ?
N4 K1 Cl2 115.38(7) 2_676 . ?
N4 K1 Cl2 64.62(7) . . ?
N2 K1 Cl2 115.75(8) 2_676 . ?
N2 K1 Cl2 64.25(8) . . ?
N4 K1 Cl2 64.62(7) 2_676 2_676 ?
N4 K1 Cl2 115.38(7) . 2_676 ?
N2 K1 Cl2 64.25(8) 2_676 2_676 ?
N2 K1 Cl2 115.75(8) . 2_676 ?
Cl2 K1 Cl2 180.00(4) . 2_676 ?
N4 K1 N3 154.59(9) 2_676 . ?
N4 K1 N3 25.41(9) . . ?
N2 K1 N3 120.97(11) 2_676 . ?
N2 K1 N3 59.02(11) . . ?
Cl2 K1 N3 88.27(7) . . ?
Cl2 K1 N3 91.73(7) 2_676 . ?
N4 K1 N3 25.41(9) 2_676 2_676 ?
N4 K1 N3 154.59(9) . 2_676 ?
N2 K1 N3 59.03(11) 2_676 2_676 ?
N2 K1 N3 120.98(11) . 2_676 ?
Cl2 K1 N3 91.73(7) . 2_676 ?
Cl2 K1 N3 88.27(7) 2_676 2_676 ?
N3 K1 N3 180.000(1) . 2_676 ?
N4 K1 N1 121.15(10) 2_676 . ?
N4 K1 N1 58.85(10) . . ?
N2 K1 N1 154.97(11) 2_676 . ?
N2 K1 N1 25.03(11) . . ?
Cl2 K1 N1 87.60(8) . . ?
Cl2 K1 N1 92.40(8) 2_676 . ?
N3 K1 N1 46.73(11) . . ?
N3 K1 N1 133.27(11) 2_676 . ?
N4 K1 N1 58.85(10) 2_676 2_676 ?
N4 K1 N1 121.16(10) . 2_676 ?
N2 K1 N1 25.03(11) 2_676 2_676 ?
N2 K1 N1 154.97(11) . 2_676 ?
Cl2 K1 N1 92.40(8) . 2_676 ?
Cl2 K1 N1 87.60(8) 2_676 2_676 ?
N3 K1 N1 133.27(11) . 2_676 ?
N3 K1 N1 46.73(11) 2_676 2_676 ?
N1 K1 N1 179.999(1) . 2_676 ?
N4 K1 C9 156.80(11) 2_676 . ?
N4 K1 C9 23.20(11) . . ?
N2 K1 C9 98.34(11) 2_676 . ?
N2 K1 C9 81.66(11) . . ?
Cl2 K1 C9 69.53(8) . . ?
Cl2 K1 C9 110.48(9) 2_676 . ?
N3 K1 C9 38.38(11) . . ?
N3 K1 C9 141.62(11) 2_676 . ?
N1 K1 C9 80.81(11) . . ?
N1 K1 C9 99.20(11) 2_676 . ?
N4 K1 C9 23.20(11) 2_676 2_676 ?
N4 K1 C9 156.80(11) . 2_676 ?
N2 K1 C9 81.66(11) 2_676 2_676 ?
N2 K1 C9 98.34(11) . 2_676 ?
Cl2 K1 C9 110.48(9) . 2_676 ?
Cl2 K1 C9 69.52(8) 2_676 2_676 ?
N3 K1 C9 141.62(11) . 2_676 ?
N3 K1 C9 38.38(11) 2_676 2_676 ?
N1 K1 C9 99.19(11) . 2_676 ?
N1 K1 C9 80.80(11) 2_676 2_676 ?
C9 K1 C9 180.0 . 2_676 ?
C2 N1 N2 109.6(5) . . ?
C2 N1 B1 129.7(5) . . ?
N2 N1 B1 120.8(4) . . ?
C2 N1 K1 94.6(3) . . ?
N2 N1 K1 73.2(2) . . ?
B1 N1 K1 99.1(3) . . ?
C4 N2 N1 106.3(4) . . ?
C4 N2 Er1 130.6(4) . . ?
N1 N2 Er1 123.0(3) . . ?
C4 N2 K1 92.5(3) . . ?
N1 N2 K1 81.8(3) . . ?
Er1 N2 K1 97.76(14) . . ?
C7 N3 N4 110.2(4) . . ?
C7 N3 B1 129.0(4) . . ?
N4 N3 B1 120.5(4) . . ?
C7 N3 K1 96.4(3) . . ?
N4 N3 K1 73.4(2) . . ?
B1 N3 K1 102.1(3) . . ?
C9 N4 N3 106.1(4) . . ?
C9 N4 Er1 132.0(3) . . ?
N3 N4 Er1 121.7(3) . . ?
C9 N4 K1 93.1(3) . . ?
N3 N4 K1 81.2(2) . . ?
Er1 N4 K1 97.32(11) . . ?
C12 N5 N6 109.2(5) . . ?
C12 N5 B1 129.3(5) . . ?
N6 N5 B1 121.2(4) . . ?
C14 N6 N5 106.3(4) . . ?
C14 N6 Er1 130.9(4) . . ?
N5 N6 Er1 122.7(3) . . ?
Si1 N7 Si2 116.6(3) . . ?
Si1 N7 Er1 115.1(2) . . ?
Si2 N7 Er1 127.6(2) . . ?
C23 N8 N9 108.9(4) . . ?
C23 N8 B2 130.4(4) . . ?
N9 N8 B2 120.6(4) . . ?
C25 N9 N8 105.9(4) . . ?
C25 N9 Er2 135.6(3) . . ?
N8 N9 Er2 118.5(3) . . ?
C28 N10 N11 108.6(4) . . ?
C28 N10 B2 129.7(4) . . ?
N11 N10 B2 121.4(4) . . ?
C30 N11 N10 106.2(4) . . ?
C30 N11 Er2 134.6(3) . . ?
N10 N11 Er2 118.2(3) . . ?
C33 N12 N13 109.4(4) . . ?
C33 N12 B2 128.0(4) . . ?
N13 N12 B2 122.5(4) . . ?
C35 N13 N12 107.0(4) . . ?
C35 N13 Er2 134.4(4) . . ?
N12 N13 Er2 117.4(3) . . ?
N7 Si1 C17 120.9(4) . . ?
N7 Si1 C18 114.3(3) . . ?
C17 Si1 C18 108.7(4) . . ?
N7 Si1 C16 110.6(4) . . ?
C17 Si1 C16 97.5(5) . . ?
C18 Si1 C16 101.9(4) . . ?
N7 Si1 Er1 37.58(15) . . ?
C17 Si1 Er1 152.0(4) . . ?
C18 Si1 Er1 79.24(19) . . ?
C16 Si1 Er1 107.3(3) . . ?
N7 Si2 C19 115.0(3) . . ?
N7 Si2 C20 113.2(3) . . ?
C19 Si2 C20 104.8(4) . . ?
N7 Si2 C21 114.7(3) . . ?
C19 Si2 C21 102.8(4) . . ?
C20 Si2 C21 105.1(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 107.7(5) . . ?
C3 C2 C1 128.8(6) . . ?
N1 C2 C1 123.4(7) . . ?
C2 C3 C4 107.1(5) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
N2 C4 C3 109.3(6) . . ?
N2 C4 C5 121.9(5) . . ?
C3 C4 C5 128.7(6) . . ?
N2 C4 K1 64.4(3) . . ?
C3 C4 K1 90.1(4) . . ?
C5 C4 K1 107.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 107.2(5) . . ?
N3 C7 C6 123.5(6) . . ?
C8 C7 C6 129.3(6) . . ?
C7 C8 C9 107.0(5) . . ?
C7 C8 H8A 126.5 . . ?
C9 C8 H8A 126.5 . . ?
N4 C9 C8 109.5(5) . . ?
N4 C9 C10 122.9(4) . . ?
C8 C9 C10 127.6(5) . . ?
N4 C9 K1 63.7(2) . . ?
C8 C9 K1 91.2(3) . . ?
C10 C9 K1 111.2(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 108.7(6) . . ?
N5 C12 C11 121.4(6) . . ?
C13 C12 C11 129.9(6) . . ?
C12 C13 C14 107.1(6) . . ?
C12 C13 H13A 126.5 . . ?
C14 C13 H13A 126.5 . . ?
N6 C14 C13 108.6(5) . . ?
N6 C14 C15 122.8(5) . . ?
C13 C14 C15 128.6(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H3 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H3 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H3 C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 C24 108.9(5) . . ?
N8 C23 C22 122.8(5) . . ?
C24 C23 C22 128.3(5) . . ?
C25 C24 C23 105.8(5) . . ?
C25 C24 H24A 127.1 . . ?
C23 C24 H24A 127.1 . . ?
N9 C25 C24 110.6(5) . . ?
N9 C25 C26 121.3(5) . . ?
C24 C25 C26 128.1(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 C29 108.8(4) . . ?
N10 C28 C27 122.5(5) . . ?
C29 C28 C27 128.7(5) . . ?
C28 C29 C30 106.6(4) . . ?
C28 C29 H29A 126.7 . . ?
C30 C29 H29A 126.7 . . ?
N11 C30 C29 109.7(5) . . ?
N11 C30 C31 122.3(5) . . ?
C29 C30 C31 128.0(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N12 106.7(5) . . ?
C34 C33 C32 129.8(5) . . ?
N12 C33 C32 123.5(5) . . ?
C33 C34 C35 108.2(5) . . ?
C33 C34 H34A 125.9 . . ?
C35 C34 H34A 125.9 . . ?
N13 C35 C34 108.8(5) . . ?
N13 C35 C36 121.2(5) . . ?
C34 C35 C36 129.9(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 . . ?
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
Er1 N7 2.264(4) . ?
Er1 N6 2.428(4) . ?
Er1 N2 2.442(4) . ?
Er1 N4 2.526(4) . ?
Er1 Cl1 2.5732(14) . ?
Er1 Cl2 2.6364(13) . ?
Er1 Si1 3.3613(19) . ?
Er1 K1 4.2051(5) . ?
Er2 N11 2.356(4) . ?
Er2 N11 2.356(4) 2_566 ?
Er2 N13 2.366(4) 2_566 ?
Er2 N13 2.366(4) . ?
Er2 N9 2.374(4) . ?
Er2 N9 2.374(4) 2_566 ?
B1 N3 1.537(8) . ?
B1 N5 1.537(7) . ?
B1 N1 1.554(8) . ?
B1 H1 1.095(19) . ?
B2 N12 1.543(7) . ?
B2 N10 1.549(7) . ?
B2 N8 1.559(7) . ?
B2 H2 1.090(19) . ?
Cl2 K1 3.1224(13) . ?
K1 N4 3.055(4) 2_676 ?
K1 N4 3.055(4) . ?
K1 N2 3.110(4) 2_676 ?
K1 N2 3.110(4) . ?
K1 Cl2 3.1224(13) 2_676 ?
K1 N3 3.151(4) . ?
K1 N3 3.151(4) 2_676 ?
K1 N1 3.216(4) . ?
K1 N1 3.216(4) 2_676 ?
K1 C9 3.402(5) . ?
K1 C9 3.402(5) 2_676 ?
N1 C2 1.359(7) . ?
N1 N2 1.374(6) . ?
N2 C4 1.349(6) . ?
N3 C7 1.351(6) . ?
N3 N4 1.368(5) . ?
N4 C9 1.342(6) . ?
N5 C12 1.338(7) . ?
N5 N6 1.379(6) . ?
N6 C14 1.345(7) . ?
N7 Si1 1.702(5) . ?
N7 Si2 1.713(5) . ?
N8 C23 1.327(6) . ?
N8 N9 1.388(5) . ?
N9 C25 1.347(7) . ?
N10 C28 1.350(6) . ?
N10 N11 1.391(5) . ?
N11 C30 1.344(6) . ?
N12 C33 1.372(6) . ?
N12 N13 1.374(5) . ?
N13 C35 1.339(6) . ?
Si1 C17 1.795(8) . ?
Si1 C18 1.841(7) . ?
Si1 C16 2.000(11) . ?
Si2 C19 1.859(8) . ?
Si2 C20 1.893(7) . ?
Si2 C21 1.904(7) . ?
C1 C2 1.511(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.356(10) . ?
C3 C4 1.388(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.499(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.496(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.363(8) . ?
C8 C9 1.385(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.487(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.516(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.340(9) . ?
C13 C14 1.393(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.492(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H3 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.504(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.382(7) . ?
C24 C25 1.358(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.505(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.494(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.356(7) . ?
C29 C30 1.386(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.506(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.476(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.355(8) . ?
C34 C35 1.386(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.493(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
