#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:16:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179238 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315817.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_4315817
loop_
_publ_author_name
'Zhengxing Zhang'
'Lixin Zhang'
'Yanrong Li'
'Longcheng Hong'
'Zhenxia Chen'
'Xigeng Zhou'
_publ_contact_author_address
;Department of Chemistry
Molecular Catalysis and Innovative Material Laboratory 
Fudan University
Shanghai 200433
State Key Laboratory of Organometallic Chemistry
Shanghai 200032
People's Republic of China
;
_publ_contact_author_email       xgzhou@fudan.edu.cn
_publ_contact_author_name        'Zhou, Xigeng'
_publ_section_title
;
 Activation of Bis(guanidinate)lanthanide Alkyl and Aryl Complexes on
 Elemental Sulfur: Synthesis and Characterization of
 Bis(guanidinate)lanthanide Thiolates and Disulfides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5715
_journal_page_last               5722
_journal_paper_doi               10.1021/ic100617n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C52 H95 Er N6 Si4'
_chemical_formula_weight         1083.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.393(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.266(5)
_cell_length_b                   13.621(4)
_cell_length_c                   26.447(8)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.047
_cell_measurement_theta_min      2.915
_cell_volume                     5902(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28373
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_correction_T_min  0.7482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10365
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                6616
_reflns_number_total             10365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100617n_si_001_01.cif
_cod_data_source_block           f80411b-Complex1-Er
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4315817
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.016314(12) -0.014069(13) 0.814297(8) 0.03958(6) Uani 1 1 d . . .
N1 N 0.12460(19) 0.0759(2) 0.86947(13) 0.0392(9) Uani 1 1 d . . .
N2 N 0.1200(2) -0.0848(2) 0.88533(13) 0.0428(10) Uani 1 1 d . . .
N3 N 0.24204(17) 0.0045(2) 0.93656(11) 0.0470(8) Uani 1 1 d . . .
N4 N -0.01728(19) 0.0716(2) 0.73239(12) 0.0398(9) Uani 1 1 d . . .
N5 N 0.02606(19) -0.0851(2) 0.73851(12) 0.0389(9) Uani 1 1 d . . .
N6 N -0.02613(17) -0.0132(2) 0.64957(10) 0.0413(8) Uani 1 1 d . . .
Si1 Si 0.24818(10) 0.04398(10) 1.00117(5) 0.0754(5) Uani 1 1 d . . .
Si2 Si 0.32574(8) -0.02517(10) 0.91579(6) 0.0675(4) Uani 1 1 d . . .
Si3 Si 0.05297(8) 0.00713(12) 0.62316(5) 0.0651(4) Uani 1 1 d . . .
Si4 Si -0.12629(9) -0.04787(10) 0.61355(6) 0.0676(4) Uani 1 1 d . . .
C1 C 0.1625(2) -0.0019(3) 0.89748(14) 0.0409(10) Uani 1 1 d . . .
C2 C 0.1626(3) 0.1730(3) 0.87337(17) 0.0462(12) Uani 1 1 d . . .
H2 H 0.2174 0.1697 0.8994 0.055 Uiso 1 1 calc R . .
C3 C 0.1137(3) 0.2479(3) 0.89190(19) 0.0731(16) Uani 1 1 d . . .
H3A H 0.1133 0.2306 0.9274 0.088 Uiso 1 1 calc R . .
H3B H 0.0577 0.2466 0.8684 0.088 Uiso 1 1 calc R . .
C4 C 0.1479(3) 0.3525(3) 0.8929(2) 0.0866(19) Uani 1 1 d . . .
H4A H 0.1135 0.3985 0.9040 0.104 Uiso 1 1 calc R . .
H4B H 0.2022 0.3557 0.9186 0.104 Uiso 1 1 calc R . .
C5 C 0.1516(3) 0.3811(3) 0.8390(2) 0.0877(19) Uani 1 1 d . . .
H5A H 0.0968 0.3838 0.8139 0.105 Uiso 1 1 calc R . .
H5B H 0.1758 0.4458 0.8408 0.105 Uiso 1 1 calc R . .
C6 C 0.2013(3) 0.3083(3) 0.8203(2) 0.0842(18) Uani 1 1 d . . .
H6A H 0.2575 0.3118 0.8432 0.101 Uiso 1 1 calc R . .
H6B H 0.2001 0.3255 0.7845 0.101 Uiso 1 1 calc R . .
C7 C 0.1703(3) 0.2033(3) 0.82040(17) 0.0625(14) Uani 1 1 d . . .
H7A H 0.1173 0.1974 0.7933 0.075 Uiso 1 1 calc R . .
H7B H 0.2074 0.1588 0.8110 0.075 Uiso 1 1 calc R . .
C8 C 0.1469(2) -0.1733(3) 0.91830(16) 0.0436(12) Uani 1 1 d . . .
H8 H 0.1946 -0.1556 0.9486 0.052 Uiso 1 1 calc R . .
C9 C 0.0807(3) -0.2097(3) 0.93991(18) 0.0632(14) Uani 1 1 d . . .
H9A H 0.0328 -0.2271 0.9105 0.076 Uiso 1 1 calc R . .
H9B H 0.0656 -0.1575 0.9600 0.076 Uiso 1 1 calc R . .
C10 C 0.1096(3) -0.3001(3) 0.97637(18) 0.0707(15) Uani 1 1 d . . .
H10A H 0.1552 -0.2819 1.0072 0.085 Uiso 1 1 calc R . .
H10B H 0.0656 -0.3232 0.9888 0.085 Uiso 1 1 calc R . .
C11 C 0.1356(3) -0.3821(3) 0.9456(2) 0.0773(17) Uani 1 1 d . . .
H11A H 0.1565 -0.4371 0.9692 0.093 Uiso 1 1 calc R . .
H11B H 0.0886 -0.4045 0.9169 0.093 Uiso 1 1 calc R . .
C12 C 0.2006(3) -0.3464(3) 0.92291(19) 0.0723(16) Uani 1 1 d . . .
H12A H 0.2139 -0.3984 0.9019 0.087 Uiso 1 1 calc R . .
H12B H 0.2497 -0.3306 0.9518 0.087 Uiso 1 1 calc R . .
C13 C 0.1719(3) -0.2551(3) 0.88766(17) 0.0623(14) Uani 1 1 d . . .
H13A H 0.2157 -0.2322 0.8750 0.075 Uiso 1 1 calc R . .
H13B H 0.1260 -0.2725 0.8569 0.075 Uiso 1 1 calc R . .
C14 C 0.1449(3) 0.0482(3) 1.00770(17) 0.101(2) Uani 1 1 d . . .
H14A H 0.1098 0.0870 0.9793 0.152 Uiso 1 1 calc R . .
H14B H 0.1476 0.0770 1.0413 0.152 Uiso 1 1 calc R . .
H14C H 0.1235 -0.0172 1.0058 0.152 Uiso 1 1 calc R . .
C15 C 0.2954(3) 0.1686(3) 1.01679(19) 0.109(2) Uani 1 1 d . . .
H15A H 0.3513 0.1658 1.0176 0.163 Uiso 1 1 calc R . .
H15B H 0.2928 0.1897 1.0509 0.163 Uiso 1 1 calc R . .
H15C H 0.2661 0.2143 0.9899 0.163 Uiso 1 1 calc R . .
C16 C 0.3141(4) -0.0418(4) 1.05208(18) 0.145(3) Uani 1 1 d . . .
H16A H 0.2961 -0.1081 1.0431 0.218 Uiso 1 1 calc R . .
H16B H 0.3101 -0.0259 1.0865 0.218 Uiso 1 1 calc R . .
H16C H 0.3697 -0.0353 1.0527 0.218 Uiso 1 1 calc R . .
C17 C 0.2924(3) -0.0463(3) 0.84290(16) 0.0754(16) Uani 1 1 d . . .
H17A H 0.2528 -0.0983 0.8340 0.113 Uiso 1 1 calc R . .
H17B H 0.3386 -0.0643 0.8322 0.113 Uiso 1 1 calc R . .
H17C H 0.2684 0.0127 0.8248 0.113 Uiso 1 1 calc R . .
C18 C 0.4015(3) 0.0763(4) 0.9320(2) 0.107(2) Uani 1 1 d . . .
H18A H 0.3741 0.1376 0.9205 0.160 Uiso 1 1 calc R . .
H18B H 0.4413 0.0655 0.9141 0.160 Uiso 1 1 calc R . .
H18C H 0.4282 0.0782 0.9698 0.160 Uiso 1 1 calc R . .
C19 C 0.3801(3) -0.1392(3) 0.9484(2) 0.111(2) Uani 1 1 d . . .
H19A H 0.4060 -0.1271 0.9857 0.167 Uiso 1 1 calc R . .
H19B H 0.4206 -0.1571 0.9322 0.167 Uiso 1 1 calc R . .
H19C H 0.3414 -0.1917 0.9440 0.167 Uiso 1 1 calc R . .
C20 C -0.0063(2) -0.0087(3) 0.70674(15) 0.0391(10) Uani 1 1 d . . .
C21 C -0.0584(3) 0.1597(3) 0.70389(16) 0.0469(12) Uani 1 1 d . . .
H21 H -0.0944 0.1389 0.6689 0.056 Uiso 1 1 calc R . .
C22 C -0.0001(3) 0.2349(3) 0.6952(2) 0.0774(17) Uani 1 1 d . . .
H22A H 0.0321 0.2055 0.6750 0.093 Uiso 1 1 calc R . .
H22B H 0.0369 0.2556 0.7294 0.093 Uiso 1 1 calc R . .
C23 C -0.0454(3) 0.3244(4) 0.6651(2) 0.0912(19) Uani 1 1 d . . .
H23A H -0.0063 0.3726 0.6613 0.109 Uiso 1 1 calc R . .
H23B H -0.0791 0.3049 0.6297 0.109 Uiso 1 1 calc R . .
C24 C -0.0985(4) 0.3695(4) 0.6949(2) 0.099(2) Uani 1 1 d . . .
H24A H -0.0639 0.3961 0.7284 0.118 Uiso 1 1 calc R . .
H24B H -0.1296 0.4232 0.6741 0.118 Uiso 1 1 calc R . .
C25 C -0.1561(3) 0.2959(4) 0.7056(2) 0.105(2) Uani 1 1 d . . .
H25A H -0.1961 0.2768 0.6722 0.126 Uiso 1 1 calc R . .
H25B H -0.1849 0.3257 0.7278 0.126 Uiso 1 1 calc R . .
C26 C -0.1103(3) 0.2037(3) 0.7338(2) 0.0831(18) Uani 1 1 d . . .
H26A H -0.0761 0.2213 0.7694 0.100 Uiso 1 1 calc R . .
H26B H -0.1496 0.1553 0.7372 0.100 Uiso 1 1 calc R . .
C27 C 0.0357(3) -0.1818(3) 0.71763(17) 0.0457(12) Uani 1 1 d . . .
H27 H 0.0213 -0.1775 0.6788 0.055 Uiso 1 1 calc R . .
C28 C -0.0206(3) -0.2548(3) 0.73136(19) 0.0673(15) Uani 1 1 d . . .
H28A H -0.0767 -0.2346 0.7146 0.081 Uiso 1 1 calc R . .
H28B H -0.0102 -0.2548 0.7696 0.081 Uiso 1 1 calc R . .
C29 C -0.0091(3) -0.3594(3) 0.7130(2) 0.096(2) Uani 1 1 d . . .
H29A H -0.0445 -0.4042 0.7240 0.115 Uiso 1 1 calc R . .
H29B H -0.0245 -0.3611 0.6745 0.115 Uiso 1 1 calc R . .
C30 C 0.0783(4) -0.3923(3) 0.7365(2) 0.091(2) Uani 1 1 d . . .
H30A H 0.0920 -0.3976 0.7749 0.109 Uiso 1 1 calc R . .
H30B H 0.0850 -0.4566 0.7227 0.109 Uiso 1 1 calc R . .
C31 C 0.1347(3) -0.3205(3) 0.7231(2) 0.0813(17) Uani 1 1 d . . .
H31A H 0.1252 -0.3216 0.6849 0.098 Uiso 1 1 calc R . .
H31B H 0.1907 -0.3405 0.7405 0.098 Uiso 1 1 calc R . .
C32 C 0.1230(3) -0.2169(3) 0.74001(17) 0.0568(13) Uani 1 1 d . . .
H32A H 0.1395 -0.2141 0.7786 0.068 Uiso 1 1 calc R . .
H32B H 0.1581 -0.1729 0.7283 0.068 Uiso 1 1 calc R . .
C33 C 0.1476(2) 0.0419(3) 0.67690(16) 0.0713(15) Uani 1 1 d . . .
H33A H 0.1350 0.0904 0.6994 0.107 Uiso 1 1 calc R . .
H33B H 0.1864 0.0684 0.6614 0.107 Uiso 1 1 calc R . .
H33C H 0.1703 -0.0151 0.6976 0.107 Uiso 1 1 calc R . .
C34 C 0.0282(3) 0.1068(4) 0.5718(2) 0.121(2) Uani 1 1 d . . .
H34A H -0.0171 0.0868 0.5418 0.182 Uiso 1 1 calc R . .
H34B H 0.0748 0.1192 0.5603 0.182 Uiso 1 1 calc R . .
H34C H 0.0140 0.1656 0.5869 0.182 Uiso 1 1 calc R . .
C35 C 0.0740(3) -0.1051(4) 0.58874(19) 0.103(2) Uani 1 1 d . . .
H35A H 0.0864 -0.1591 0.6133 0.154 Uiso 1 1 calc R . .
H35B H 0.1196 -0.0930 0.5762 0.154 Uiso 1 1 calc R . .
H35C H 0.0268 -0.1207 0.5591 0.154 Uiso 1 1 calc R . .
C36 C -0.1891(2) -0.0499(3) 0.65836(18) 0.0877(18) Uani 1 1 d . . .
H36A H -0.1683 -0.0988 0.6854 0.132 Uiso 1 1 calc R . .
H36B H -0.2445 -0.0653 0.6383 0.132 Uiso 1 1 calc R . .
H36C H -0.1871 0.0133 0.6748 0.132 Uiso 1 1 calc R . .
C37 C -0.1706(3) 0.0387(4) 0.55792(18) 0.115(2) Uani 1 1 d . . .
H37A H -0.1623 0.1048 0.5710 0.172 Uiso 1 1 calc R . .
H37B H -0.2280 0.0263 0.5427 0.172 Uiso 1 1 calc R . .
H37C H -0.1444 0.0298 0.5312 0.172 Uiso 1 1 calc R . .
C38 C -0.1295(3) -0.1717(3) 0.5826(2) 0.110(2) Uani 1 1 d . . .
H38A H -0.1022 -0.1691 0.5562 0.164 Uiso 1 1 calc R . .
H38B H -0.1853 -0.1911 0.5662 0.164 Uiso 1 1 calc R . .
H38C H -0.1026 -0.2184 0.6096 0.164 Uiso 1 1 calc R . .
C39 C -0.1019(3) -0.0895(4) 0.8292(3) 0.0706(15) Uani 1 1 d . . .
H39A H -0.1397 -0.1182 0.7973 0.085 Uiso 0.72(6) 1 calc PR . .
H39B H -0.0881 -0.1363 0.8584 0.085 Uiso 0.53(6) 1 calc PR . .
C40 C -0.1282(3) 0.0052(4) 0.8431(2) 0.0640(13) Uani 1 1 d . . .
C41 C -0.2010(3) 0.0520(4) 0.8139(2) 0.0792(17) Uani 1 1 d . . .
H41 H -0.2370 0.0195 0.7851 0.095 Uiso 1 1 calc R . .
C42 C -0.2207(4) 0.1448(6) 0.8268(3) 0.107(2) Uani 1 1 d . . .
H42 H -0.2700 0.1733 0.8072 0.128 Uiso 1 1 calc R . .
C43 C -0.1674(5) 0.1951(5) 0.8685(3) 0.115(3) Uani 1 1 d . . .
H43 H -0.1803 0.2579 0.8770 0.137 Uiso 1 1 calc R . .
C44 C -0.0954(4) 0.1522(5) 0.8973(3) 0.107(2) Uani 1 1 d . . .
H44 H -0.0595 0.1859 0.9257 0.128 Uiso 1 1 calc R . .
C45 C -0.0759(3) 0.0593(4) 0.8846(2) 0.0780(17) Uani 1 1 d . . .
H45 H -0.0262 0.0319 0.9043 0.094 Uiso 1 1 calc R . .
C46 C 0.1289(4) 0.3140(6) 0.0556(4) 0.279(7) Uani 1 1 d D . .
H46A H 0.1500 0.3460 0.0304 0.419 Uiso 1 1 calc R . .
H46B H 0.0792 0.2806 0.0370 0.419 Uiso 1 1 calc R . .
H46C H 0.1682 0.2674 0.0759 0.419 Uiso 1 1 calc R . .
C47 C 0.1137(3) 0.3829(4) 0.0893(3) 0.133(3) Uani 1 1 d G . .
C48 C 0.0854(3) 0.4733(6) 0.06648(15) 0.129(3) Uani 1 1 d GD . .
H48 H 0.0779 0.4840 0.0305 0.155 Uiso 1 1 calc R . .
C49 C 0.0683(2) 0.5476(3) 0.0974(3) 0.154(4) Uani 1 1 d GD . .
H49 H 0.0493 0.6081 0.0821 0.185 Uiso 1 1 calc R . .
C50 C 0.0795(3) 0.5316(4) 0.1511(3) 0.136(3) Uani 1 1 d G . .
H50 H 0.0681 0.5814 0.1718 0.163 Uiso 1 1 calc R . .
C51 C 0.1078(3) 0.4413(6) 0.17399(15) 0.162(4) Uani 1 1 d GD . .
H51 H 0.1153 0.4306 0.2100 0.194 Uiso 1 1 calc R . .
C52 C 0.1249(2) 0.3670(3) 0.1431(3) 0.136(4) Uani 1 1 d GD . .
H52 H 0.1439 0.3065 0.1584 0.163 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'
Si Si 0.0817 0.0704 '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'
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
N5 Er1 N1 120.52(11) . . ?
N5 Er1 N2 106.22(11) . . ?
N1 Er1 N2 57.07(10) . . ?
N5 Er1 N4 57.93(10) . . ?
N1 Er1 N4 103.36(11) . . ?
N2 Er1 N4 146.90(11) . . ?
N5 Er1 C39 105.19(18) . . ?
N1 Er1 C39 132.28(18) . . ?
N2 Er1 C39 99.43(18) . . ?
N4 Er1 C39 112.44(18) . . ?
N5 Er1 C20 29.14(10) . . ?
N1 Er1 C20 117.34(11) . . ?
N2 Er1 C20 131.36(11) . . ?
N4 Er1 C20 28.99(10) . . ?
C39 Er1 C20 109.11(18) . . ?
N5 Er1 C1 114.86(11) . . ?
N1 Er1 C1 28.68(10) . . ?
N2 Er1 C1 28.49(10) . . ?
N4 Er1 C1 126.45(11) . . ?
C39 Er1 C1 119.80(18) . . ?
C20 Er1 C1 127.91(10) . . ?
N5 Er1 C40 126.12(14) . . ?
N1 Er1 C40 112.57(14) . . ?
N2 Er1 C40 109.58(13) . . ?
N4 Er1 C40 102.56(13) . . ?
C39 Er1 C40 30.75(13) . . ?
C20 Er1 C40 115.15(13) . . ?
C1 Er1 C40 115.93(13) . . ?
C1 N1 C2 123.0(3) . . ?
C1 N1 Er1 94.9(2) . . ?
C2 N1 Er1 140.7(3) . . ?
C1 N2 C8 120.3(3) . . ?
C1 N2 Er1 93.9(2) . . ?
C8 N2 Er1 145.6(3) . . ?
C1 N3 Si2 117.2(2) . . ?
C1 N3 Si1 117.9(2) . . ?
Si2 N3 Si1 124.93(17) . . ?
C20 N4 C21 122.1(3) . . ?
C20 N4 Er1 91.6(2) . . ?
C21 N4 Er1 144.0(3) . . ?
C20 N5 C27 122.5(3) . . ?
C20 N5 Er1 95.1(2) . . ?
C27 N5 Er1 140.0(2) . . ?
C20 N6 Si3 117.2(2) . . ?
C20 N6 Si4 116.6(2) . . ?
Si3 N6 Si4 126.02(17) . . ?
N3 Si1 C14 109.63(18) . . ?
N3 Si1 C16 110.1(2) . . ?
C14 Si1 C16 109.7(2) . . ?
N3 Si1 C15 112.3(2) . . ?
C14 Si1 C15 108.5(2) . . ?
C16 Si1 C15 106.5(2) . . ?
N3 Si2 C17 110.29(17) . . ?
N3 Si2 C18 110.3(2) . . ?
C17 Si2 C18 108.7(2) . . ?
N3 Si2 C19 112.9(2) . . ?
C17 Si2 C19 107.2(2) . . ?
C18 Si2 C19 107.2(2) . . ?
N6 Si3 C33 110.22(16) . . ?
N6 Si3 C35 111.2(2) . . ?
C33 Si3 C35 108.8(2) . . ?
N6 Si3 C34 112.2(2) . . ?
C33 Si3 C34 108.4(2) . . ?
C35 Si3 C34 105.9(2) . . ?
N6 Si4 C36 109.50(17) . . ?
N6 Si4 C37 110.43(19) . . ?
C36 Si4 C37 110.0(2) . . ?
N6 Si4 C38 111.63(19) . . ?
C36 Si4 C38 109.0(2) . . ?
C37 Si4 C38 106.2(2) . . ?
N2 C1 N1 113.7(3) . . ?
N2 C1 N3 123.7(4) . . ?
N1 C1 N3 122.6(4) . . ?
N2 C1 Er1 57.6(2) . . ?
N1 C1 Er1 56.4(2) . . ?
N3 C1 Er1 174.4(2) . . ?
N1 C2 C3 110.5(4) . . ?
N1 C2 C7 110.5(3) . . ?
C3 C2 C7 109.9(4) . . ?
N1 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
C7 C2 H2 108.6 . . ?
C2 C3 C4 112.4(4) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 110.8(4) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 110.1(4) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 112.5(4) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C2 C7 C6 113.1(4) . . ?
C2 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C2 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 C9 110.9(3) . . ?
N2 C8 C13 112.0(3) . . ?
C9 C8 C13 109.7(3) . . ?
N2 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
C13 C8 H8 108.1 . . ?
C8 C9 C10 111.3(4) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 109.9(4) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 110.9(4) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 111.3(4) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 111.2(4) . . ?
C8 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 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 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 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 . . ?
N4 C20 N5 114.6(3) . . ?
N4 C20 N6 122.9(4) . . ?
N5 C20 N6 122.5(4) . . ?
N4 C20 Er1 59.41(19) . . ?
N5 C20 Er1 55.72(19) . . ?
N6 C20 Er1 173.4(3) . . ?
N4 C21 C26 109.1(3) . . ?
N4 C21 C22 113.3(4) . . ?
C26 C21 C22 110.5(4) . . ?
N4 C21 H21 107.9 . . ?
C26 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C21 C22 C23 111.5(4) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 110.3(5) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 111.9(5) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 111.4(5) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 111.8(4) . . ?
C21 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C21 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
N5 C27 C32 110.8(3) . . ?
N5 C27 C28 110.1(3) . . ?
C32 C27 C28 109.6(3) . . ?
N5 C27 H27 108.8 . . ?
C32 C27 H27 108.8 . . ?
C28 C27 H27 108.8 . . ?
C27 C28 C29 112.1(4) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C28 110.9(4) . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 110.4(4) . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 112.3(4) . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C27 C32 C31 112.9(4) . . ?
C27 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C27 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Er1 90.6(3) . . ?
C40 C39 H39A 113.5 . . ?
Er1 C39 H39A 113.5 . . ?
C40 C39 H39B 113.5 . . ?
Er1 C39 H39B 113.5 . . ?
H39A C39 H39B 110.8 . . ?
C45 C40 C41 115.9(6) . . ?
C45 C40 C39 119.6(5) . . ?
C41 C40 C39 124.2(6) . . ?
C45 C40 Er1 81.6(3) . . ?
C41 C40 Er1 127.3(3) . . ?
C39 C40 Er1 58.7(2) . . ?
C42 C41 C40 122.0(6) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C43 C42 C41 119.9(7) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 119.7(8) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.3(7) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 122.1(6) . . ?
C44 C45 H45 118.9 . . ?
C40 C45 H45 118.9 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46 C47 C48 115.8(6) . . ?
C46 C47 C52 124.2(6) . . ?
C48 C47 C52 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
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 N5 2.279(3) . ?
Er1 N1 2.325(3) . ?
Er1 N2 2.354(3) . ?
Er1 N4 2.366(3) . ?
Er1 C39 2.426(4) . ?
Er1 C20 2.747(4) . ?
Er1 C1 2.781(4) . ?
Er1 C40 2.840(5) . ?
N1 C1 1.340(4) . ?
N1 C2 1.466(4) . ?
N2 C1 1.330(4) . ?
N2 C8 1.474(4) . ?
N3 C1 1.438(4) . ?
N3 Si2 1.748(3) . ?
N3 Si1 1.762(3) . ?
N4 C20 1.332(4) . ?
N4 C21 1.474(4) . ?
N5 C20 1.343(4) . ?
N5 C27 1.458(4) . ?
N6 C20 1.442(4) . ?
N6 Si3 1.741(3) . ?
N6 Si4 1.756(3) . ?
Si1 C14 1.847(5) . ?
Si1 C16 1.872(4) . ?
Si1 C15 1.872(4) . ?
Si2 C17 1.852(4) . ?
Si2 C18 1.858(4) . ?
Si2 C19 1.878(4) . ?
Si3 C33 1.857(4) . ?
Si3 C35 1.872(5) . ?
Si3 C34 1.873(5) . ?
Si4 C36 1.841(4) . ?
Si4 C37 1.852(4) . ?
Si4 C38 1.867(4) . ?
C2 C3 1.502(5) . ?
C2 C7 1.506(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.540(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.498(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.494(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.528(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.514(5) . ?
C8 C13 1.519(5) . ?
C8 H8 0.9800 . ?
C9 C10 1.546(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.530(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.510(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.539(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
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 H17A 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 . ?
C21 C26 1.495(5) . ?
C21 C22 1.503(5) . ?
C21 H21 0.9800 . ?
C22 C23 1.530(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.515(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.501(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.545(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.511(5) . ?
C27 C28 1.512(5) . ?
C27 H27 0.9800 . ?
C28 C29 1.538(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.508(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.501(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.514(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.452(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C45 1.392(6) . ?
C40 C41 1.404(6) . ?
C41 C42 1.378(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.376(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.377(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
