#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:05:00 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223928 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/05/7700576.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_7700576
loop_
_publ_author_name
'Wang, Fenhua'
'Zhao, Xu'
'Meng, Xianfu'
'Wang, Shaowu'
_publ_section_title
;
 Rare-earth complexes supported by an ansa-bis(amidinate) ligand with a
 rigid o-phenylene linker: synthesis, structure, and catalytic activity
 for polymerization of cyclic esters.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12193
_journal_page_last               12198
_journal_paper_doi               10.1039/c9dt00365g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C38 H58 Er N5 O Si2'
_chemical_formula_weight         824.33
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-18 deposited with the CCDC.    2019-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4980(12)
_cell_length_b                   21.5082(17)
_cell_length_c                   10.6134(7)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.20
_cell_volume                     4222.6(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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23830
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  0.6696
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0220P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                4415
_reflns_number_total             4983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00365g2.cif
_cod_data_source_block           x_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700574--7700577.cif.
;
_cod_original_sg_symbol_H-M      Ama2
_cod_database_code               7700576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-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 0.2500 0.416141(6) 0.74594(7) 0.05194(6) Uani 1 2 d S . .
N1 N 0.35117(17) 0.36832(14) 0.6548(3) 0.0632(7) Uani 1 1 d . B .
N2 N 0.3198(2) 0.34027(16) 0.8432(3) 0.0842(10) Uani 1 1 d . B .
C1 C 0.39429(18) 0.37839(15) 0.5468(4) 0.0669(8) Uani 1 1 d . . .
C2 C 0.3639(2) 0.3706(2) 0.4290(4) 0.0892(12) Uani 1 1 d . B .
H2A H 0.3174 0.3544 0.4225 0.107 Uiso 1 1 calc R . .
C3 C 0.4010(4) 0.3863(3) 0.3206(5) 0.1227(19) Uani 1 1 d . . .
H3A H 0.3793 0.3807 0.2424 0.147 Uiso 1 1 calc R B .
C4 C 0.4679(4) 0.4093(3) 0.3277(8) 0.127(2) Uani 1 1 d . B .
H4A H 0.4923 0.4201 0.2543 0.152 Uiso 1 1 calc R . .
C5 C 0.4996(3) 0.4168(2) 0.4385(9) 0.120(2) Uani 1 1 d . . .
H5A H 0.5465 0.4324 0.4422 0.143 Uiso 1 1 calc R B .
C6 C 0.4628(2) 0.4013(2) 0.5516(6) 0.0985(14) Uani 1 1 d . B .
H6A H 0.4856 0.4068 0.6290 0.118 Uiso 1 1 calc R . .
C7 C 0.35702(15) 0.32418(12) 0.7433(8) 0.0667(7) Uani 1 1 d . B .
C8 C 0.2874(3) 0.30716(16) 0.9447(3) 0.0886(13) Uani 1 1 d . . .
C9 C 0.3224(4) 0.2839(2) 1.0482(5) 0.123(2) Uani 1 1 d . B .
H9A H 0.3727 0.2836 1.0495 0.148 Uiso 1 1 calc R . .
C10 C 0.2853(4) 0.2610(2) 1.1501(4) 0.141(3) Uani 1 1 d . . .
H10A H 0.3105 0.2455 1.2191 0.169 Uiso 1 1 calc R B .
C11 C 0.4714(3) 0.2714(3) 0.8004(7) 0.160(3) Uani 1 1 d U B .
H11A H 0.5000 0.3031 0.7609 0.240 Uiso 1 1 calc R . .
H11B H 0.4978 0.2330 0.8010 0.240 Uiso 1 1 calc R . .
H11C H 0.4605 0.2835 0.8854 0.240 Uiso 1 1 calc R . .
C12 C 0.4200(5) 0.2476(2) 0.5956(6) 0.146(3) Uani 1 1 d U B .
H12A H 0.3780 0.2505 0.5429 0.220 Uiso 1 1 calc R . .
H12B H 0.4390 0.2061 0.5922 0.220 Uiso 1 1 calc R . .
H12C H 0.4560 0.2764 0.5665 0.220 Uiso 1 1 calc R . .
C13 C 0.3587(3) 0.20879(18) 0.7787(7) 0.136(3) Uani 1 1 d U B .
H13A H 0.3113 0.2078 0.7418 0.203 Uiso 1 1 calc R . .
H13B H 0.3544 0.2133 0.8684 0.203 Uiso 1 1 calc R . .
H13C H 0.3836 0.1708 0.7597 0.203 Uiso 1 1 calc R . .
C19 C 0.4003(2) 0.26279(16) 0.7261(7) 0.0832(15) Uani 1 1 d U . .
N3 N 0.2500 0.4946(3) 0.8837(5) 0.074(2) Uani 1 2 d SD . .
Si2 Si 0.3355(3) 0.51294(18) 0.9577(4) 0.1044(12) Uani 0.50 1 d PDU A -1
C14 C 0.3294(10) 0.5269(9) 1.1288(10) 0.169(7) Uani 0.50 1 d PDU A -1
H14A H 0.3052 0.5657 1.1438 0.253 Uiso 0.50 1 calc PR A -1
H14B H 0.3772 0.5285 1.1640 0.253 Uiso 0.50 1 calc PR A -1
H14C H 0.3027 0.4938 1.1677 0.253 Uiso 0.50 1 calc PR A -1
C15 C 0.4064(5) 0.4539(6) 0.9360(14) 0.155(5) Uani 0.50 1 d PDU A -1
H15A H 0.4442 0.4605 0.9965 0.233 Uiso 0.50 1 calc PR A -1
H15B H 0.4258 0.4571 0.8524 0.233 Uiso 0.50 1 calc PR A -1
H15C H 0.3860 0.4132 0.9479 0.233 Uiso 0.50 1 calc PR A -1
C16 C 0.3765(9) 0.5867(6) 0.8937(19) 0.214(8) Uani 0.50 1 d PDU A -1
H16A H 0.3495 0.6002 0.8214 0.321 Uiso 0.50 1 calc PR A -1
H16B H 0.4257 0.5790 0.8696 0.321 Uiso 0.50 1 calc PR A -1
H16C H 0.3752 0.6184 0.9573 0.321 Uiso 0.50 1 calc PR A -1
Si2B Si 0.1770(3) 0.53337(18) 0.9113(4) 0.0849(10) Uani 0.50 1 d PDU B -1
C14B C 0.1394(10) 0.5209(9) 1.0730(11) 0.178(7) Uani 0.50 1 d PDU B -1
H14D H 0.1588 0.4832 1.1077 0.268 Uiso 0.50 1 calc PR B -1
H14E H 0.0877 0.5178 1.0684 0.268 Uiso 0.50 1 calc PR B -1
H14F H 0.1524 0.5553 1.1259 0.268 Uiso 0.50 1 calc PR B -1
C15B C 0.1055(6) 0.5048(6) 0.8050(11) 0.148(5) Uani 0.50 1 d PDU B -1
H15D H 0.0611 0.5261 0.8227 0.223 Uiso 0.50 1 calc PR B -1
H15E H 0.0989 0.4609 0.8177 0.223 Uiso 0.50 1 calc PR B -1
H15F H 0.1193 0.5123 0.7191 0.223 Uiso 0.50 1 calc PR B -1
C16B C 0.1818(9) 0.6192(4) 0.8932(18) 0.193(7) Uani 0.50 1 d PDU B -1
H16D H 0.1899 0.6294 0.8063 0.290 Uiso 0.50 1 calc PR B -1
H16E H 0.2208 0.6351 0.9434 0.290 Uiso 0.50 1 calc PR B -1
H16F H 0.1371 0.6374 0.9207 0.290 Uiso 0.50 1 calc PR B -1
O1 O 0.2545(9) 0.4876(3) 0.5750(5) 0.0756(19) Uani 0.50 1 d PD B -1
C17 C 0.2078(6) 0.5044(4) 0.4737(9) 0.101(3) Uani 0.50 1 d PDU B -1
H17A H 0.1578 0.4966 0.4961 0.122 Uiso 0.50 1 calc PR B -1
H17B H 0.2194 0.4803 0.3990 0.122 Uiso 0.50 1 calc PR B -1
C18 C 0.2197(7) 0.5728(5) 0.4495(13) 0.115(3) Uani 0.50 1 d PDU B -1
H18A H 0.1818 0.5976 0.4879 0.138 Uiso 0.50 1 calc PR B -1
H18B H 0.2213 0.5815 0.3599 0.138 Uiso 0.50 1 calc PR B -1
C17B C 0.3168(8) 0.5267(5) 0.5736(16) 0.110(4) Uani 0.50 1 d PDU B -1
H17C H 0.3557 0.5076 0.5264 0.132 Uiso 0.50 1 calc PR B -1
H17D H 0.3334 0.5350 0.6587 0.132 Uiso 0.50 1 calc PR B -1
C18B C 0.2921(8) 0.5853(5) 0.5110(13) 0.117(3) Uani 0.50 1 d PDU B -1
H18C H 0.3271 0.5981 0.4480 0.141 Uiso 0.50 1 calc PR B -1
H18D H 0.2875 0.6183 0.5728 0.141 Uiso 0.50 1 calc PR B -1
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'
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
N3 Er1 N2 103.88(16) . 4
N3 Er1 N2 103.88(16) . .
N2 Er1 N2 67.6(2) 4 .
N3 Er1 N1 127.00(8) . 4
N2 Er1 N1 55.34(10) 4 4
N2 Er1 N1 108.61(15) . 4
N3 Er1 N1 127.00(8) . .
N2 Er1 N1 108.61(15) 4 .
N2 Er1 N1 55.34(10) . .
N1 Er1 N1 105.94(16) 4 .
N3 Er1 O1 90.61(18) . .
N2 Er1 O1 144.3(4) 4 .
N2 Er1 O1 140.7(4) . .
N1 Er1 O1 89.8(3) 4 .
N1 Er1 O1 86.6(3) . .
N3 Er1 O1 90.61(18) . 4
N2 Er1 O1 140.7(4) 4 4
N2 Er1 O1 144.3(4) . 4
N1 Er1 O1 86.6(3) 4 4
N1 Er1 O1 89.8(3) . 4
O1 Er1 O1 4.0(8) . 4
N3 Er1 C7 122.73(16) . 4
N2 Er1 C7 27.71(18) 4 4
N2 Er1 C7 84.34(15) . 4
N1 Er1 C7 28.49(16) 4 4
N1 Er1 C7 104.51(11) . 4
O1 Er1 C7 118.3(4) . 4
O1 Er1 C7 115.1(4) 4 4
N3 Er1 C7 122.73(16) . .
N2 Er1 C7 84.34(15) 4 .
N2 Er1 C7 27.71(18) . .
N1 Er1 C7 104.51(11) 4 .
N1 Er1 C7 28.49(16) . .
O1 Er1 C7 115.1(4) . .
O1 Er1 C7 118.3(4) 4 .
C7 Er1 C7 90.05(11) 4 .
N3 Er1 Si2B 24.46(9) . 4
N2 Er1 Si2B 121.28(12) 4 4
N2 Er1 Si2B 94.10(13) . 4
N1 Er1 Si2B 150.09(11) 4 4
N1 Er1 Si2B 102.94(12) . 4
O1 Er1 Si2B 84.2(2) . 4
O1 Er1 Si2B 85.8(2) 4 4
C7 Er1 Si2B 145.19(17) 4 4
C7 Er1 Si2B 104.56(13) . 4
N3 Er1 Si2B 24.46(9) . .
N2 Er1 Si2B 94.10(13) 4 .
N2 Er1 Si2B 121.28(12) . .
N1 Er1 Si2B 102.94(12) 4 .
N1 Er1 Si2B 150.09(11) . .
O1 Er1 Si2B 85.8(2) . .
O1 Er1 Si2B 84.2(2) 4 .
C7 Er1 Si2B 104.56(12) 4 .
C7 Er1 Si2B 145.19(17) . .
Si2B Er1 Si2B 47.48(17) 4 .
C7 N1 C1 129.2(3) . .
C7 N1 Er1 94.9(3) . .
C1 N1 Er1 135.9(2) . .
C7 N2 C8 134.5(3) . .
C7 N2 Er1 96.8(3) . .
C8 N2 Er1 116.9(3) . .
C6 C1 C2 117.2(4) . .
C6 C1 N1 123.4(4) . .
C2 C1 N1 119.1(3) . .
C1 C2 C3 121.4(5) . .
C1 C2 H2A 119.3 . .
C3 C2 H2A 119.3 . .
C4 C3 C2 120.3(6) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 120.4(6) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 120.6(5) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C1 C6 C5 120.0(6) . .
C1 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
N2 C7 N1 109.7(3) . .
N2 C7 C19 126.1(6) . .
N1 C7 C19 124.1(6) . .
N2 C7 Er1 55.53(17) . .
N1 C7 Er1 56.56(16) . .
C19 C7 Er1 164.9(3) . .
C9 C8 C8 118.3(4) . 4
C9 C8 N2 126.1(5) . .
C8 C8 N2 115.0(2) 4 .
C8 C9 C10 121.7(6) . .
C8 C9 H9A 119.1 . .
C10 C9 H9A 119.1 . .
C10 C10 C9 120.0(4) 4 .
C10 C10 H10A 120.0 4 .
C9 C10 H10A 120.0 . .
C19 C11 H11A 109.5 . .
C19 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C19 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C19 C12 H12A 109.5 . .
C19 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C19 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C19 C13 H13A 109.5 . .
C19 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C19 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C19 C13 107.9(5) . .
C12 C19 C11 107.2(6) . .
C13 C19 C11 109.9(6) . .
C12 C19 C7 115.3(6) . .
C13 C19 C7 110.5(4) . .
C11 C19 C7 106.0(4) . .
Si2B N3 Si2B 113.7(5) 4 .
Si2B N3 Si2 22.67(15) 4 .
Si2B N3 Si2 122.8(4) . .
Si2B N3 Si2 122.8(4) 4 4
Si2B N3 Si2 22.67(15) . 4
Si2 N3 Si2 121.9(5) . 4
Si2B N3 Er1 120.6(3) 4 .
Si2B N3 Er1 120.6(3) . .
Si2 N3 Er1 116.7(2) . .
Si2 N3 Er1 116.7(2) 4 .
N3 Si2 C15 114.7(4) . .
N3 Si2 C14 114.2(7) . .
C15 Si2 C14 106.2(7) . .
N3 Si2 C16 112.3(6) . .
C15 Si2 C16 104.4(6) . .
C14 Si2 C16 104.0(7) . .
N3 Si2B C15B 108.5(4) . .
N3 Si2B C16B 117.0(6) . .
C15B Si2B C16B 107.6(6) . .
N3 Si2B C14B 113.8(7) . .
C15B Si2B C14B 104.3(6) . .
C16B Si2B C14B 104.8(7) . .
N3 Si2B Er1 35.0(2) . .
C15B Si2B Er1 73.6(3) . .
C16B Si2B Er1 132.3(6) . .
C14B Si2B Er1 121.4(7) . .
C17 O1 C17B 109.4(8) . .
C17 O1 Er1 135.8(9) . .
C17B O1 Er1 114.6(7) . .
O1 C17 C18 106.6(8) . .
O1 C17 H17A 110.4 . .
C18 C17 H17A 110.4 . .
O1 C17 H17B 110.4 . .
C18 C17 H17B 110.4 . .
H17A C17 H17B 108.6 . .
C17 C18 C18B 103.3(10) . .
C17 C18 H18A 111.1 . .
C18B C18 H18A 111.1 . .
C17 C18 H18B 111.1 . .
C18B C18 H18B 111.1 . .
H18A C18 H18B 109.1 . .
O1 C17B C18B 104.8(9) . .
O1 C17B H17C 110.8 . .
C18B C17B H17C 110.8 . .
O1 C17B H17D 110.8 . .
C18B C17B H17D 110.8 . .
H17C C17B H17D 108.9 . .
C17B C18B C18 108.1(11) . .
C17B C18B H18C 110.1 . .
C18 C18B H18C 110.1 . .
C17B C18B H18D 110.1 . .
C18 C18B H18D 110.1 . .
H18C C18B H18D 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 N3 2.234(6) .
Er1 N2 2.323(3) 4
Er1 N2 2.323(3) .
Er1 N1 2.344(3) 4
Er1 N1 2.344(3) .
Er1 O1 2.380(6) .
Er1 O1 2.380(6) 4
Er1 C7 2.799(3) 4
Er1 C7 2.799(3) .
Er1 Si2B 3.356(4) 4
Er1 Si2B 3.356(4) .
N1 C7 1.340(7) .
N1 C1 1.413(5) .
N2 C7 1.310(7) .
N2 C8 1.424(5) .
C1 C6 1.362(5) .
C1 C2 1.381(6) .
C2 C3 1.382(7) .
C2 H2A 0.9300 .
C3 C4 1.333(9) .
C3 H3A 0.9300 .
C4 C5 1.325(10) .
C4 H4A 0.9300 .
C5 C6 1.420(9) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C19 1.554(4) .
C8 C9 1.371(6) .
C8 C8 1.382(10) 4
C9 C10 1.372(8) .
C9 H9A 0.9300 .
C10 C10 1.307(13) 4
C10 H10A 0.9300 .
C11 C19 1.545(8) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C19 1.469(9) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C19 1.501(7) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
N3 Si2B 1.614(5) 4
N3 Si2B 1.614(5) .
N3 Si2 1.808(5) .
N3 Si2 1.808(5) 4
Si2 C15 1.840(10) .
Si2 C14 1.844(10) .
Si2 C16 1.885(10) .
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 .
Si2B C15B 1.843(10) .
Si2B C16B 1.858(10) .
Si2B C14B 1.872(11) .
C14B H14D 0.9600 .
C14B H14E 0.9600 .
C14B H14F 0.9600 .
C15B H15D 0.9600 .
C15B H15E 0.9600 .
C15B H15F 0.9600 .
C16B H16D 0.9600 .
C16B H16E 0.9600 .
C16B H16F 0.9600 .
O1 C17 1.425(9) .
O1 C17B 1.427(10) .
C17 C18 1.510(9) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C18B 1.515(9) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C17B C18B 1.495(9) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
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_4
N3 Er1 N1 C7 91.8(3) . .
N2 Er1 N1 C7 -33.0(3) 4 .
N2 Er1 N1 C7 10.7(3) . .
N1 Er1 N1 C7 -91.1(3) 4 .
O1 Er1 N1 C7 -180.0(4) . .
O1 Er1 N1 C7 -177.6(4) 4 .
C7 Er1 N1 C7 -61.6(2) 4 .
Si2B Er1 N1 C7 96.7(3) 4 .
Si2B Er1 N1 C7 104.4(3) . .
N3 Er1 N1 C1 -88.3(4) . .
N2 Er1 N1 C1 146.9(3) 4 .
N2 Er1 N1 C1 -169.3(4) . .
N1 Er1 N1 C1 88.8(4) 4 .
O1 Er1 N1 C1 0.0(4) . .
O1 Er1 N1 C1 2.4(4) 4 .
C7 Er1 N1 C1 118.3(4) 4 .
C7 Er1 N1 C1 180.0(5) . .
Si2B Er1 N1 C1 -83.3(4) 4 .
Si2B Er1 N1 C1 -75.6(4) . .
N3 Er1 N2 C7 -136.7(3) . .
N2 Er1 N2 C7 123.8(2) 4 .
N1 Er1 N2 C7 85.8(3) 4 .
N1 Er1 N2 C7 -11.0(2) . .
O1 Er1 N2 C7 -28.1(5) . .
O1 Er1 N2 C7 -25.4(5) 4 .
C7 Er1 N2 C7 101.0(3) 4 .
Si2B Er1 N2 C7 -113.9(3) 4 .
Si2B Er1 N2 C7 -155.4(2) . .
N3 Er1 N2 C8 74.9(3) . .
N2 Er1 N2 C8 -24.6(3) 4 .
N1 Er1 N2 C8 -62.6(3) 4 .
N1 Er1 N2 C8 -159.5(3) . .
O1 Er1 N2 C8 -176.5(4) . .
O1 Er1 N2 C8 -173.9(4) 4 .
C7 Er1 N2 C8 -47.5(3) 4 .
C7 Er1 N2 C8 -148.5(5) . .
Si2B Er1 N2 C8 97.6(3) 4 .
Si2B Er1 N2 C8 56.1(4) . .
C7 N1 C1 C6 -72.6(6) . .
Er1 N1 C1 C6 107.4(4) . .
C7 N1 C1 C2 113.9(5) . .
Er1 N1 C1 C2 -66.1(5) . .
C6 C1 C2 C3 -1.0(6) . .
N1 C1 C2 C3 172.9(4) . .
C1 C2 C3 C4 0.3(8) . .
C2 C3 C4 C5 0.6(9) . .
C3 C4 C5 C6 -0.8(9) . .
C2 C1 C6 C5 0.8(6) . .
N1 C1 C6 C5 -172.8(4) . .
C4 C5 C6 C1 0.0(8) . .
C8 N2 C7 N1 156.1(4) . .
Er1 N2 C7 N1 17.0(4) . .
C8 N2 C7 C19 -22.4(8) . .
Er1 N2 C7 C19 -161.6(4) . .
C8 N2 C7 Er1 139.1(6) . .
C1 N1 C7 N2 163.3(3) . .
Er1 N1 C7 N2 -16.8(4) . .
C1 N1 C7 C19 -18.2(7) . .
Er1 N1 C7 C19 161.8(3) . .
C1 N1 C7 Er1 -180.0(5) . .
N3 Er1 C7 N2 52.4(3) . .
N2 Er1 C7 N2 -50.5(3) 4 .
N1 Er1 C7 N2 -102.5(3) 4 .
N1 Er1 C7 N2 160.8(5) . .
O1 Er1 C7 N2 160.8(4) . .
O1 Er1 C7 N2 163.5(4) 4 .
C7 Er1 C7 N2 -77.7(3) 4 .
Si2B Er1 C7 N2 70.4(3) 4 .
Si2B Er1 C7 N2 38.5(3) . .
N3 Er1 C7 N1 -108.4(3) . .
N2 Er1 C7 N1 148.7(3) 4 .
N2 Er1 C7 N1 -160.8(5) . .
N1 Er1 C7 N1 96.8(3) 4 .
O1 Er1 C7 N1 0.0(4) . .
O1 Er1 C7 N1 2.7(4) 4 .
C7 Er1 C7 N1 121.58(19) 4 .
Si2B Er1 C7 N1 -90.4(3) 4 .
Si2B Er1 C7 N1 -122.2(3) . .
N3 Er1 C7 C19 154(2) . .
N2 Er1 C7 C19 51(2) 4 .
N2 Er1 C7 C19 102(2) . .
N1 Er1 C7 C19 -1(2) 4 .
N1 Er1 C7 C19 -98(2) . .
O1 Er1 C7 C19 -98(2) . .
O1 Er1 C7 C19 -95(2) 4 .
C7 Er1 C7 C19 24(2) 4 .
Si2B Er1 C7 C19 172(2) 4 .
Si2B Er1 C7 C19 140.1(19) . .
C7 N2 C8 C9 79.0(7) . .
Er1 N2 C8 C9 -147.8(4) . .
C7 N2 C8 C8 -110.8(5) . 4
Er1 N2 C8 C8 22.5(3) . 4
C8 C8 C9 C10 0.0(7) 4 .
N2 C8 C9 C10 169.9(5) . .
C8 C9 C10 C10 0.0(7) . 4
N2 C7 C19 C12 163.5(6) . .
N1 C7 C19 C12 -14.9(7) . .
Er1 C7 C19 C12 73(2) . .
N2 C7 C19 C13 40.9(8) . .
N1 C7 C19 C13 -137.5(5) . .
Er1 C7 C19 C13 -50(2) . .
N2 C7 C19 C11 -78.1(6) . .
N1 C7 C19 C11 103.6(7) . .
Er1 C7 C19 C11 -168.9(18) . .
N2 Er1 N3 Si2B 138.5(4) 4 4
N2 Er1 N3 Si2B 68.6(4) . 4
N1 Er1 N3 Si2B -164.7(3) 4 4
N1 Er1 N3 Si2B 11.8(5) . 4
O1 Er1 N3 Si2B -74.5(5) . 4
O1 Er1 N3 Si2B -78.5(5) 4 4
C7 Er1 N3 Si2B 160.7(3) 4 4
C7 Er1 N3 Si2B 46.3(5) . 4
Si2B Er1 N3 Si2B -153.0(7) . 4
N2 Er1 N3 Si2B -68.6(4) 4 .
N2 Er1 N3 Si2B -138.5(4) . .
N1 Er1 N3 Si2B -11.8(5) 4 .
N1 Er1 N3 Si2B 164.7(3) . .
O1 Er1 N3 Si2B 78.5(5) . .
O1 Er1 N3 Si2B 74.5(5) 4 .
C7 Er1 N3 Si2B -46.3(5) 4 .
C7 Er1 N3 Si2B -160.7(3) . .
Si2B Er1 N3 Si2B 153.0(7) 4 .
N2 Er1 N3 Si2 113.0(3) 4 .
N2 Er1 N3 Si2 43.1(3) . .
N1 Er1 N3 Si2 169.8(2) 4 .
N1 Er1 N3 Si2 -13.7(4) . .
O1 Er1 N3 Si2 -100.0(5) . .
O1 Er1 N3 Si2 -104.0(5) 4 .
C7 Er1 N3 Si2 135.3(3) 4 .
C7 Er1 N3 Si2 20.8(4) . .
Si2B Er1 N3 Si2 -25.49(18) 4 .
Si2B Er1 N3 Si2 -178.5(6) . .
N2 Er1 N3 Si2 -43.1(3) 4 4
N2 Er1 N3 Si2 -113.0(3) . 4
N1 Er1 N3 Si2 13.7(4) 4 4
N1 Er1 N3 Si2 -169.8(2) . 4
O1 Er1 N3 Si2 104.0(5) . 4
O1 Er1 N3 Si2 100.0(5) 4 4
C7 Er1 N3 Si2 -20.8(4) 4 4
C7 Er1 N3 Si2 -135.3(3) . 4
Si2B Er1 N3 Si2 178.5(6) 4 4
Si2B Er1 N3 Si2 25.49(18) . 4
Si2B N3 Si2 C15 -118.8(10) 4 .
Si2B N3 Si2 C15 168.7(6) . .
Si2 N3 Si2 C15 141.8(6) 4 .
Er1 N3 Si2 C15 -12.9(7) . .
Si2B N3 Si2 C14 118.3(10) 4 .
Si2B N3 Si2 C14 45.8(9) . .
Si2 N3 Si2 C14 18.9(9) 4 .
Er1 N3 Si2 C14 -135.8(7) . .
Si2B N3 Si2 C16 0.2(8) 4 .
Si2B N3 Si2 C16 -72.3(8) . .
Si2 N3 Si2 C16 -99.2(8) 4 .
Er1 N3 Si2 C16 106.2(7) . .
Si2B N3 Si2B C15B 150.5(5) 4 .
Si2 N3 Si2B C15B 174.2(6) . .
Si2 N3 Si2B C15B -90.6(9) 4 .
Er1 N3 Si2B C15B -4.2(6) . .
Si2B N3 Si2B C16B 28.6(8) 4 .
Si2 N3 Si2B C16B 52.2(8) . .
Si2 N3 Si2B C16B 147.4(11) 4 .
Er1 N3 Si2B C16B -126.2(7) . .
Si2B N3 Si2B C14B -93.9(7) 4 .
Si2 N3 Si2B C14B -70.2(8) . .
Si2 N3 Si2B C14B 25.0(8) 4 .
Er1 N3 Si2B C14B 111.4(7) . .
Si2B N3 Si2B Er1 154.7(7) 4 .
Si2 N3 Si2B Er1 178.4(7) . .
Si2 N3 Si2B Er1 -86.4(7) 4 .
N2 Er1 Si2B N3 115.0(4) 4 .
N2 Er1 Si2B N3 48.9(4) . .
N1 Er1 Si2B N3 170.4(4) 4 .
N1 Er1 Si2B N3 -25.0(5) . .
O1 Er1 Si2B N3 -100.8(5) . .
O1 Er1 Si2B N3 -104.4(5) 4 .
C7 Er1 Si2B N3 141.1(4) 4 .
C7 Er1 Si2B N3 29.1(4) . .
Si2B Er1 Si2B N3 -14.8(4) 4 .
N3 Er1 Si2B C15B 175.8(6) . .
N2 Er1 Si2B C15B -69.1(5) 4 .
N2 Er1 Si2B C15B -135.3(5) . .
N1 Er1 Si2B C15B -13.8(5) 4 .
N1 Er1 Si2B C15B 150.9(5) . .
O1 Er1 Si2B C15B 75.1(6) . .
O1 Er1 Si2B C15B 71.4(6) 4 .
C7 Er1 Si2B C15B -43.1(5) 4 .
C7 Er1 Si2B C15B -155.1(5) . .
Si2B Er1 Si2B C15B 161.1(5) 4 .
N3 Er1 Si2B C16B 76.7(9) . .
N2 Er1 Si2B C16B -168.3(8) 4 .
N2 Er1 Si2B C16B 125.5(8) . .
N1 Er1 Si2B C16B -113.0(8) 4 .
N1 Er1 Si2B C16B 51.7(8) . .
O1 Er1 Si2B C16B -24.1(8) . .
O1 Er1 Si2B C16B -27.8(9) 4 .
C7 Er1 Si2B C16B -142.3(8) 4 .
C7 Er1 Si2B C16B 105.7(8) . .
Si2B Er1 Si2B C16B 61.9(8) 4 .
N3 Er1 Si2B C14B -87.1(8) . .
N2 Er1 Si2B C14B 27.9(7) 4 .
N2 Er1 Si2B C14B -38.3(7) . .
N1 Er1 Si2B C14B 83.2(7) 4 .
N1 Er1 Si2B C14B -112.1(7) . .
O1 Er1 Si2B C14B 172.1(7) . .
O1 Er1 Si2B C14B 168.4(8) 4 .
C7 Er1 Si2B C14B 53.9(7) 4 .
C7 Er1 Si2B C14B -58.1(7) . .
Si2B Er1 Si2B C14B -101.9(7) 4 .
N3 Er1 O1 C17 -115.1(10) . .
N2 Er1 O1 C17 0.1(13) 4 .
N2 Er1 O1 C17 131.8(11) . .
N1 Er1 O1 C17 11.9(10) 4 .
N1 Er1 O1 C17 117.8(10) . .
O1 Er1 O1 C17 -25.1(10) 4 .
C7 Er1 O1 C17 13.2(11) 4 .
C7 Er1 O1 C17 117.8(11) . .
Si2B Er1 O1 C17 -138.8(11) 4 .
Si2B Er1 O1 C17 -91.1(10) . .
N3 Er1 O1 C17B 60.8(9) . .
N2 Er1 O1 C17B 176.0(8) 4 .
N2 Er1 O1 C17B -52.2(9) . .
N1 Er1 O1 C17B -172.2(9) 4 .
N1 Er1 O1 C17B -66.2(9) . .
O1 Er1 O1 C17B 150.8(9) 4 .
C7 Er1 O1 C17B -170.9(8) 4 .
C7 Er1 O1 C17B -66.2(9) . .
Si2B Er1 O1 C17B 37.2(9) 4 .
Si2B Er1 O1 C17B 84.8(9) . .
C17B O1 C17 C18 -29.2(15) . .
Er1 O1 C17 C18 146.9(8) . .
O1 C17 C18 C18B 19.1(13) . .
C17 O1 C17B C18B 26.3(16) . .
Er1 O1 C17B C18B -150.7(9) . .
O1 C17B C18B C18 -13.3(15) . .
C17 C18 C18B C17B -3.4(13) . .
