#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:54:10 +0100 (Fri 04 de Feb de 2022) $
#$Revision: 272718 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/11/7061161.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_7061161
loop_
_publ_author_name
'Guo, Liping'
'Guo, Changjia'
'Peng, Shuqi'
'Song, Renyuan'
_publ_section_title
;
 Synthesis, structure, and coordination chemistry of a neutral
 pyrrolyl-functionalized amidinate ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2465
_journal_page_last               2471
_journal_paper_doi               10.1039/D1NJ05548H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C39 H56 N3 Si2 Y, 0.5(C6 H14)'
_chemical_formula_sum            'C42 H63 N3 Si2 Y'
_chemical_formula_weight         755.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.546(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.872(2)
_cell_length_b                   17.623(2)
_cell_length_c                   36.834(6)
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.099
_cell_measurement_theta_min      2.473
_cell_volume                     9001(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            145200
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.221
_diffrn_reflns_theta_min         2.151
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1366 before and 0.0882 after correction.
The Ratio of minimum to maximum transmission is 0.6978.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00064(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         10965
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0580P)²+91.5060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2444
_refine_ls_wR_factor_ref         0.2766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5856
_reflns_number_total             10965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05548h2.cif
_cod_data_source_block           complex6
_cod_depositor_comments
'Adding full bibliography for 7061153--7061161.cif.'
_cod_database_code               7061161
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.770
_shelx_estimated_absorpt_t_min   0.609
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C29 = C30-C29 = C26-C21
 1.54 with sigma of 0.01
 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F
 1.52 with sigma of 0.02
 C1A-C1C = C1D-C1F
 2.53 with sigma of 0.04
 C1B-C1D = C1C-C1E
 2.54 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1E)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1F) \\sim Ueq: with sigma of 0.004 and
sigma for terminal atoms of 0.008
4. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5)
 H1EA(0.5) H1EB(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) H1FC(0.5)
5.a Riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1F(H1FA,H1FB,H1FC)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C26(H26), C29(H29)
5.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C36(H36A,H36B), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,
 H1DB), C1E(H1EA,H1EB)
5.d Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C)
5.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C9(H9), C8(H8), C16(H16), C15(H15), C19(H19), C18(H18),
 C17(H17), C22(H22), C24(H24), C23(H23)
5.f Fitted hexagon refined as free rotating group:
 C11(C10,C9,C8,C7,C12), C16(C15,C14,C19,C18,C17), C22(C21,C20,C25,C24,C23)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.45121(5) 0.27147(4) 0.13459(2) 0.0633(3) Uani 1 1 d . . . . .
Si1 Si 0.61682(19) 0.14067(15) 0.18698(7) 0.0788(7) Uani 1 1 d . . . . .
Si2 Si 0.41869(18) 0.17403(15) 0.04191(7) 0.0760(7) Uani 1 1 d . . . . .
N1 N 0.2436(4) 0.3220(4) 0.14636(19) 0.0725(18) Uani 1 1 d . . . . .
N2 N 0.3819(4) 0.3828(3) 0.10791(16) 0.0601(15) Uani 1 1 d . . . . .
N3 N 0.5413(4) 0.3791(3) 0.11374(16) 0.0548(14) Uani 1 1 d . . . . .
C1 C 0.2446(6) 0.2451(6) 0.1423(3) 0.086(3) Uani 1 1 d . . . . .
C2 C 0.2942(7) 0.2140(7) 0.1716(3) 0.099(3) Uani 1 1 d . . . . .
H2 H 0.287901 0.161423 0.179853 0.119 Uiso 1 1 calc R U . . .
C3 C 0.3240(6) 0.2768(7) 0.1942(3) 0.090(3) Uani 1 1 d . . . . .
H3 H 0.344219 0.272669 0.219791 0.108 Uiso 1 1 calc R U . . .
C4 C 0.2909(6) 0.3401(5) 0.1782(2) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.1917(7) 0.2061(5) 0.1106(3) 0.104(3) Uani 1 1 d . . . . .
H5A H 0.200736 0.152215 0.112327 0.156 Uiso 1 1 calc R U . . .
H5B H 0.124153 0.217648 0.111257 0.156 Uiso 1 1 calc R U . . .
H5C H 0.216983 0.223982 0.088100 0.156 Uiso 1 1 calc R U . . .
C6 C 0.3003(7) 0.4216(5) 0.1905(2) 0.088(3) Uani 1 1 d . . . . .
H6A H 0.268631 0.454147 0.173057 0.132 Uiso 1 1 calc R U . . .
H6B H 0.270967 0.427414 0.213665 0.132 Uiso 1 1 calc R U . . .
H6C H 0.367317 0.434912 0.192672 0.132 Uiso 1 1 calc R U . . .
C11 C 0.2620(3) 0.4565(3) 0.06990(13) 0.074(2) Uani 1 1 d G . . . .
H11 H 0.309598 0.477308 0.055652 0.089 Uiso 1 1 calc R U . . .
C10 C 0.1658(4) 0.4751(3) 0.06328(15) 0.091(3) Uani 1 1 d G . . . .
H10 H 0.148997 0.508489 0.044588 0.110 Uiso 1 1 calc R U . . .
C9 C 0.0947(3) 0.4440(4) 0.08458(17) 0.106(4) Uani 1 1 d G . . . .
H9 H 0.030312 0.456478 0.080145 0.127 Uiso 1 1 calc R U . . .
C8 C 0.1198(3) 0.3941(4) 0.11251(16) 0.095(3) Uani 1 1 d G . . . .
H8 H 0.072227 0.373286 0.126764 0.114 Uiso 1 1 calc R U . . .
C7 C 0.2160(3) 0.3755(3) 0.11914(13) 0.068(2) Uani 1 1 d G . . . .
C12 C 0.2871(2) 0.4066(3) 0.09784(14) 0.0606(18) Uani 1 1 d G . . . .
C13 C 0.4649(5) 0.4193(4) 0.10311(18) 0.0536(16) Uani 1 1 d . . . . .
C16 C 0.4304(4) 0.6305(3) 0.09106(18) 0.093(3) Uani 1 1 d G . . . .
H16 H 0.400000 0.670600 0.102468 0.112 Uiso 1 1 calc R U . . .
C15 C 0.4259(4) 0.5578(3) 0.10564(13) 0.076(2) Uani 1 1 d G . . . .
H15 H 0.392452 0.549395 0.126810 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4714(3) 0.4978(2) 0.08860(13) 0.0600(18) Uani 1 1 d G . . . .
C19 C 0.5214(4) 0.5105(3) 0.05696(13) 0.075(2) Uani 1 1 d G . . . .
H19 H 0.551858 0.470309 0.045555 0.090 Uiso 1 1 calc R U . . .
C18 C 0.5259(4) 0.5831(4) 0.04238(14) 0.093(3) Uani 1 1 d G . . . .
H18 H 0.559407 0.591513 0.021213 0.112 Uiso 1 1 calc R U . . .
C17 C 0.4805(4) 0.6431(3) 0.05943(18) 0.100(3) Uani 1 1 d G . . . .
H17 H 0.483479 0.691659 0.049669 0.120 Uiso 1 1 calc R U . . .
C22 C 0.7963(3) 0.4224(4) 0.09470(15) 0.086(3) Uani 1 1 d G . . . .
H22 H 0.841649 0.410399 0.077458 0.103 Uiso 1 1 calc R U . . .
C21 C 0.7028(3) 0.3945(3) 0.09105(12) 0.070(2) Uani 1 1 d DG . . . .
C20 C 0.6351(2) 0.4123(3) 0.11682(13) 0.0574(17) Uani 1 1 d G . . . .
C25 C 0.6608(3) 0.4581(3) 0.14625(12) 0.068(2) Uani 1 1 d G . . . .
C24 C 0.7543(4) 0.4860(3) 0.14991(14) 0.090(3) Uani 1 1 d G . . . .
H24 H 0.771500 0.516623 0.169596 0.108 Uiso 1 1 calc R U . . .
C23 C 0.8220(3) 0.4681(4) 0.12413(17) 0.100(3) Uani 1 1 d G . . . .
H23 H 0.884592 0.486789 0.126578 0.120 Uiso 1 1 calc R U . . .
C26 C 0.6820(6) 0.3410(5) 0.0594(2) 0.083(2) Uani 1 1 d D . . . .
H26 H 0.611987 0.333706 0.057901 0.099 Uiso 1 1 calc R U . . .
C27 C 0.7122(7) 0.3737(8) 0.0225(3) 0.124(4) Uani 1 1 d . . . . .
H27A H 0.682982 0.422614 0.018886 0.186 Uiso 1 1 calc R U . . .
H27B H 0.781104 0.378730 0.022330 0.186 Uiso 1 1 calc R U . . .
H27C H 0.691293 0.340148 0.003322 0.186 Uiso 1 1 calc R U . . .
C28 C 0.7268(9) 0.2634(6) 0.0662(4) 0.126(4) Uani 1 1 d . . . . .
H28A H 0.712553 0.230897 0.045865 0.188 Uiso 1 1 calc R U . . .
H28B H 0.795384 0.268622 0.069360 0.188 Uiso 1 1 calc R U . . .
H28C H 0.700672 0.241732 0.087750 0.188 Uiso 1 1 calc R U . . .
C29 C 0.5905(6) 0.4761(5) 0.1763(2) 0.080(2) Uani 1 1 d D . . . .
H29 H 0.527019 0.456217 0.168766 0.096 Uiso 1 1 calc R U . . .
C30 C 0.5803(8) 0.5625(5) 0.1824(3) 0.107(3) Uani 1 1 d D . . . .
H30A H 0.562103 0.586634 0.159839 0.160 Uiso 1 1 calc R U . . .
H30B H 0.531696 0.571763 0.199900 0.160 Uiso 1 1 calc R U . . .
H30C H 0.640774 0.582799 0.191149 0.160 Uiso 1 1 calc R U . . .
C31 C 0.6193(9) 0.4396(6) 0.2124(2) 0.117(4) Uani 1 1 d D . . . .
H31A H 0.572928 0.452564 0.230241 0.175 Uiso 1 1 calc R U . . .
H31B H 0.621287 0.385441 0.209552 0.175 Uiso 1 1 calc R U . . .
H31C H 0.681786 0.457649 0.220123 0.175 Uiso 1 1 calc R U . . .
C32 C 0.5706(7) 0.2370(5) 0.1805(2) 0.083(2) Uani 1 1 d . . . . .
H32A H 0.626269 0.268984 0.176523 0.100 Uiso 1 1 calc R U . . .
H32B H 0.544879 0.252421 0.203590 0.100 Uiso 1 1 calc R U . . .
C33 C 0.6964(9) 0.1145(7) 0.1491(3) 0.127(4) Uani 1 1 d . . . . .
H33A H 0.720168 0.063857 0.152753 0.191 Uiso 1 1 calc R U . . .
H33B H 0.660290 0.116949 0.126493 0.191 Uiso 1 1 calc R U . . .
H33C H 0.749630 0.149194 0.148428 0.191 Uiso 1 1 calc R U . . .
C34 C 0.6877(9) 0.1241(7) 0.2302(3) 0.132(4) Uani 1 1 d . . . . .
H34A H 0.708855 0.072271 0.231212 0.198 Uiso 1 1 calc R U . . .
H34B H 0.742812 0.157114 0.231088 0.198 Uiso 1 1 calc R U . . .
H34C H 0.647881 0.134497 0.250546 0.198 Uiso 1 1 calc R U . . .
C35 C 0.5161(10) 0.0683(6) 0.1871(3) 0.134(5) Uani 1 1 d . . . . .
H35A H 0.542932 0.018509 0.190532 0.201 Uiso 1 1 calc R U . . .
H35B H 0.473471 0.079471 0.206464 0.201 Uiso 1 1 calc R U . . .
H35C H 0.480919 0.070181 0.164305 0.201 Uiso 1 1 calc R U . . .
C36 C 0.4577(7) 0.1765(5) 0.0899(2) 0.084(2) Uani 1 1 d . . . . .
H36A H 0.525337 0.162531 0.089637 0.100 Uiso 1 1 calc R U . . .
H36B H 0.425163 0.133595 0.100609 0.100 Uiso 1 1 calc R U . . .
C37 C 0.3182(8) 0.1080(6) 0.0335(3) 0.113(4) Uani 1 1 d . . . . .
H37A H 0.300235 0.108542 0.008114 0.169 Uiso 1 1 calc R U . . .
H37B H 0.337641 0.057633 0.040429 0.169 Uiso 1 1 calc R U . . .
H37C H 0.264032 0.123166 0.047454 0.169 Uiso 1 1 calc R U . . .
C38 C 0.3778(8) 0.2688(6) 0.0264(3) 0.100(3) Uani 1 1 d . . . . .
H38A H 0.357767 0.266230 0.001239 0.150 Uiso 1 1 calc R U . . .
H38B H 0.324602 0.285052 0.040581 0.150 Uiso 1 1 calc R U . . .
H38C H 0.429847 0.304452 0.029186 0.150 Uiso 1 1 calc R U . . .
C39 C 0.5169(8) 0.1446(9) 0.0100(3) 0.150(6) Uani 1 1 d . . . . .
H39A H 0.491708 0.144497 -0.014478 0.226 Uiso 1 1 calc R U . . .
H39B H 0.569662 0.179738 0.012118 0.226 Uiso 1 1 calc R U . . .
H39C H 0.539206 0.094602 0.016366 0.226 Uiso 1 1 calc R U . . .
C1A C 1.114(4) 0.303(4) 0.3097(16) 0.31(3) Uani 0.5 1 d D U P A -1
H1AA H 1.182709 0.307440 0.311399 0.461 Uiso 0.5 1 d R U P A -1
H1AB H 1.095979 0.251810 0.304489 0.461 Uiso 0.5 1 d R U P A -1
H1AC H 1.086859 0.318430 0.332379 0.461 Uiso 0.5 1 d R U P A -1
C1B C 1.086(4) 0.348(3) 0.2761(13) 0.34(3) Uani 0.5 1 d D U P A -1
H1BA H 1.119864 0.328151 0.255507 0.414 Uiso 0.5 1 calc R U P A -1
H1BB H 1.105230 0.400738 0.279431 0.414 Uiso 0.5 1 calc R U P A -1
C1C C 0.978(4) 0.345(3) 0.2683(11) 0.37(4) Uani 0.5 1 d D U P A -1
H1CA H 0.957089 0.391361 0.256781 0.446 Uiso 0.5 1 calc R U P A -1
H1CB H 0.944895 0.339448 0.290971 0.446 Uiso 0.5 1 calc R U P A -1
C1D C 0.952(3) 0.278(3) 0.2437(11) 0.35(3) Uani 0.5 1 d D U P A -1
H1DA H 0.882774 0.275377 0.240402 0.415 Uiso 0.5 1 calc R U P A -1
H1DB H 0.974240 0.231303 0.255025 0.415 Uiso 0.5 1 calc R U P A -1
C1E C 0.998(3) 0.287(3) 0.2071(13) 0.33(3) Uani 0.5 1 d D U P A -1
H1EA H 1.014620 0.340092 0.203371 0.400 Uiso 0.5 1 calc R U P A -1
H1EB H 1.057712 0.257979 0.206854 0.400 Uiso 0.5 1 calc R U P A -1
C1F C 0.932(4) 0.261(4) 0.1767(12) 0.34(4) Uani 0.5 1 d D U P A -1
H1FA H 0.881422 0.226854 0.184092 0.503 Uiso 0.5 1 d R U P A -1
H1FB H 0.964492 0.238834 0.156642 0.503 Uiso 0.5 1 d R U P A -1
H1FC H 0.903852 0.308394 0.169542 0.503 Uiso 0.5 1 d R U P A -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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Y1 N3 55.11(18) . . ?
N2 Y1 C1 77.6(3) . . ?
N2 Y1 C2 100.9(3) . . ?
N2 Y1 C3 92.2(3) . . ?
N2 Y1 C4 66.2(2) . . ?
N2 Y1 C32 139.2(3) . . ?
N3 Y1 C1 132.4(2) . . ?
N3 Y1 C2 149.3(3) . . ?
N3 Y1 C3 123.8(3) . . ?
N3 Y1 C4 104.5(2) . . ?
N3 Y1 C32 94.0(3) . . ?
C1 Y1 C4 43.7(3) . . ?
C2 Y1 C1 27.7(3) . . ?
C2 Y1 C3 29.5(3) . . ?
C2 Y1 C4 45.0(3) . . ?
C3 Y1 C1 45.8(3) . . ?
C3 Y1 C4 26.0(2) . . ?
C32 Y1 C1 123.2(3) . . ?
C32 Y1 C2 95.5(3) . . ?
C32 Y1 C3 84.1(3) . . ?
C32 Y1 C4 103.2(3) . . ?
C36 Y1 N2 108.7(3) . . ?
C36 Y1 N3 107.9(3) . . ?
C36 Y1 C1 90.6(3) . . ?
C36 Y1 C2 97.4(3) . . ?
C36 Y1 C3 126.7(3) . . ?
C36 Y1 C4 134.3(3) . . ?
C36 Y1 C32 105.8(3) . . ?
C32 Si1 C33 110.2(5) . . ?
C32 Si1 C34 115.5(5) . . ?
C32 Si1 C35 111.7(5) . . ?
C33 Si1 C34 106.9(6) . . ?
C33 Si1 C35 106.7(6) . . ?
C34 Si1 C35 105.3(6) . . ?
C36 Si2 C37 112.4(5) . . ?
C36 Si2 C38 110.9(4) . . ?
C36 Si2 C39 113.9(5) . . ?
C37 Si2 C38 107.2(5) . . ?
C37 Si2 C39 106.1(6) . . ?
C38 Si2 C39 106.0(6) . . ?
C1 N1 C4 108.6(8) . . ?
C1 N1 C7 125.9(8) . . ?
C4 N1 C7 124.4(7) . . ?
C12 N2 Y1 135.4(4) . . ?
C13 N2 Y1 96.4(4) . . ?
C13 N2 C12 128.2(6) . . ?
C13 N3 Y1 95.6(4) . . ?
C13 N3 C20 121.5(5) . . ?
C20 N3 Y1 141.0(4) . . ?
N1 C1 Y1 82.3(4) . . ?
N1 C1 C2 108.5(9) . . ?
N1 C1 C5 121.6(9) . . ?
C2 C1 Y1 70.7(5) . . ?
C2 C1 C5 129.8(10) . . ?
C5 C1 Y1 116.7(6) . . ?
Y1 C2 H2 125.0 . . ?
C1 C2 Y1 81.6(5) . . ?
C1 C2 H2 125.0 . . ?
C1 C2 C3 106.0(10) . . ?
C3 C2 Y1 77.7(5) . . ?
C3 C2 H2 125.0 . . ?
Y1 C3 H3 124.8 . . ?
C2 C3 Y1 72.7(5) . . ?
C2 C3 H3 124.8 . . ?
C4 C3 Y1 84.3(5) . . ?
C4 C3 C2 107.3(9) . . ?
C4 C3 H3 124.8 . . ?
N1 C4 Y1 78.1(5) . . ?
N1 C4 C6 121.0(8) . . ?
C3 C4 Y1 69.6(5) . . ?
C3 C4 N1 109.5(9) . . ?
C3 C4 C6 129.5(9) . . ?
C6 C4 Y1 118.7(5) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 N1 121.3(4) . . ?
C12 C7 N1 118.6(4) . . ?
C12 C7 C8 120.0 . . ?
C11 C12 N2 126.3(4) . . ?
C7 C12 N2 113.7(4) . . ?
C7 C12 C11 120.0 . . ?
N2 C13 C14 123.8(6) . . ?
N3 C13 N2 112.9(6) . . ?
N3 C13 C14 123.3(6) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 C13 119.1(4) . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C21 C26 116.8(4) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C26 123.1(4) . . ?
C21 C20 N3 118.9(4) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 N3 120.9(4) . . ?
C20 C25 C29 122.0(4) . . ?
C24 C25 C20 120.0 . . ?
C24 C25 C29 118.0(4) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C21 C26 H26 106.9 . . ?
C21 C26 C27 113.1(8) . . ?
C27 C26 H26 106.9 . . ?
C28 C26 C21 111.2(8) . . ?
C28 C26 H26 106.9 . . ?
C28 C26 C27 111.2(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.9 . . ?
C25 C29 C30 111.8(7) . . ?
C30 C29 H29 107.9 . . ?
C31 C29 C25 112.8(7) . . ?
C31 C29 H29 107.9 . . ?
C31 C29 C30 108.2(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Y1 C32 H32A 106.4 . . ?
Y1 C32 H32B 106.4 . . ?
Si1 C32 Y1 123.8(4) . . ?
Si1 C32 H32A 106.4 . . ?
Si1 C32 H32B 106.4 . . ?
H32A C32 H32B 106.4 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Y1 C36 H36A 104.1 . . ?
Y1 C36 H36B 104.1 . . ?
Si2 C36 Y1 132.5(5) . . ?
Si2 C36 H36A 104.1 . . ?
Si2 C36 H36B 104.1 . . ?
H36A C36 H36B 105.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H1AA C1A H1AB 109.4 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 104.2 . . ?
C1B C1A H1AB 105.8 . . ?
C1B C1A H1AC 118.2 . . ?
C1A C1B H1BA 109.4 . . ?
C1A C1B H1BB 109.4 . . ?
C1A C1B C1C 111(2) . . ?
H1BA C1B H1BB 108.0 . . ?
C1C C1B H1BA 109.4 . . ?
C1C C1B H1BB 109.4 . . ?
C1B C1C H1CA 109.4 . . ?
C1B C1C H1CB 109.4 . . ?
C1B C1C C1D 111(2) . . ?
H1CA C1C H1CB 108.0 . . ?
C1D C1C H1CA 109.4 . . ?
C1D C1C H1CB 109.4 . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D C1E 111(2) . . ?
H1DA C1D H1DB 108.1 . . ?
C1E C1D H1DA 109.5 . . ?
C1E C1D H1DB 109.5 . . ?
C1D C1E H1EA 109.4 . . ?
C1D C1E H1EB 109.4 . . ?
H1EA C1E H1EB 108.0 . . ?
C1F C1E C1D 111(2) . . ?
C1F C1E H1EA 109.4 . . ?
C1F C1E H1EB 109.4 . . ?
C1E C1F H1FA 114.7 . . ?
C1E C1F H1FB 113.6 . . ?
C1E C1F H1FC 99.6 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 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
Y1 N2 2.385(6) . ?
Y1 N3 2.408(5) . ?
Y1 C1 2.924(8) . ?
Y1 C2 2.790(8) . ?
Y1 C3 2.855(8) . ?
Y1 C4 3.030(9) . ?
Y1 C32 2.413(8) . ?
Y1 C36 2.350(8) . ?
Si1 C32 1.828(9) . ?
Si1 C33 1.861(10) . ?
Si1 C34 1.872(10) . ?
Si1 C35 1.891(11) . ?
Si2 C36 1.836(8) . ?
Si2 C37 1.837(10) . ?
Si2 C38 1.851(10) . ?
Si2 C39 1.895(11) . ?
N1 C1 1.363(11) . ?
N1 C4 1.367(10) . ?
N1 C7 1.421(8) . ?
N2 C12 1.419(6) . ?
N2 C13 1.336(8) . ?
N3 C13 1.325(8) . ?
N3 C20 1.429(6) . ?
C1 C2 1.376(13) . ?
C1 C5 1.528(13) . ?
C2 H2 0.9800 . ?
C2 C3 1.439(14) . ?
C3 H3 0.9800 . ?
C3 C4 1.336(13) . ?
C4 C6 1.511(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 C12 1.3900 . ?
C13 C14 1.488(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C16 C17 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C22 C23 1.3900 . ?
C21 C20 1.3900 . ?
C21 C26 1.521(7) . ?
C20 C25 1.3900 . ?
C25 C24 1.3900 . ?
C25 C29 1.527(9) . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C26 H26 0.9800 . ?
C26 C27 1.545(13) . ?
C26 C28 1.520(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.547(8) . ?
C29 C31 1.521(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
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 0.9700 . ?
C36 H36B 0.9700 . ?
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 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C1A H1AA 0.9603 . ?
C1A H1AB 0.9597 . ?
C1A H1AC 0.9601 . ?
C1A C1B 1.510(13) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1C 1.515(13) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C1D 1.515(13) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C1E 1.517(13) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C1F 1.509(14) . ?
C1F H1FA 0.9601 . ?
C1F H1FB 0.9601 . ?
C1F H1FC 0.9598 . ?
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
Y1 N2 C12 C11 -150.7(4) . . . . ?
Y1 N2 C12 C7 29.8(7) . . . . ?
Y1 N2 C13 N3 1.5(6) . . . . ?
Y1 N2 C13 C14 -176.5(5) . . . . ?
Y1 N3 C13 N2 -1.4(6) . . . . ?
Y1 N3 C13 C14 176.5(5) . . . . ?
Y1 N3 C20 C21 93.1(6) . . . . ?
Y1 N3 C20 C25 -82.9(7) . . . . ?
Y1 C1 C2 C3 74.6(6) . . . . ?
Y1 C2 C3 C4 78.2(6) . . . . ?
Y1 C3 C4 N1 68.6(6) . . . . ?
Y1 C3 C4 C6 -110.9(9) . . . . ?
N1 C1 C2 Y1 -74.5(6) . . . . ?
N1 C1 C2 C3 0.1(10) . . . . ?
N1 C7 C12 N2 -3.3(6) . . . . ?
N1 C7 C12 C11 177.1(6) . . . . ?
N2 C13 C14 C15 57.6(8) . . . . ?
N2 C13 C14 C19 -120.6(6) . . . . ?
N3 C13 C14 C15 -120.2(6) . . . . ?
N3 C13 C14 C19 61.7(8) . . . . ?
N3 C20 C25 C24 175.9(5) . . . . ?
N3 C20 C25 C29 -1.0(7) . . . . ?
C1 N1 C4 Y1 64.5(5) . . . . ?
C1 N1 C4 C3 1.4(9) . . . . ?
C1 N1 C4 C6 -179.0(7) . . . . ?
C1 N1 C7 C8 83.8(8) . . . . ?
C1 N1 C7 C12 -93.3(8) . . . . ?
C1 C2 C3 Y1 -77.4(6) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C2 C3 C4 Y1 -69.9(6) . . . . ?
C2 C3 C4 N1 -1.3(10) . . . . ?
C2 C3 C4 C6 179.1(8) . . . . ?
C4 N1 C1 Y1 -67.5(5) . . . . ?
C4 N1 C1 C2 -0.9(9) . . . . ?
C4 N1 C1 C5 175.9(7) . . . . ?
C4 N1 C7 C8 -109.8(7) . . . . ?
C4 N1 C7 C12 73.2(8) . . . . ?
C5 C1 C2 Y1 109.1(9) . . . . ?
C5 C1 C2 C3 -176.3(9) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C12 N2 -179.6(6) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 N1 -177.0(6) . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C8 C7 C12 N2 179.6(5) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C7 N1 C1 Y1 100.7(6) . . . . ?
C7 N1 C1 C2 167.3(6) . . . . ?
C7 N1 C1 C5 -15.9(12) . . . . ?
C7 N1 C4 Y1 -103.9(6) . . . . ?
C7 N1 C4 C3 -167.0(6) . . . . ?
C7 N1 C4 C6 12.6(11) . . . . ?
C12 N2 C13 N3 -176.2(6) . . . . ?
C12 N2 C13 C14 5.9(11) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C13 N2 C12 C11 26.0(9) . . . . ?
C13 N2 C12 C7 -153.6(6) . . . . ?
C13 N3 C20 C21 -106.9(6) . . . . ?
C13 N3 C20 C25 77.2(7) . . . . ?
C13 C14 C19 C18 178.1(5) . . . . ?
C16 C15 C14 C13 -178.1(5) . . . . ?
C16 C15 C14 C19 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C22 C21 C20 N3 -176.0(5) . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C22 C21 C26 C27 -52.6(8) . . . . ?
C22 C21 C26 C28 73.4(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C20 C25 C29 -176.9(6) . . . . ?
C20 N3 C13 N2 -169.0(5) . . . . ?
C20 N3 C13 C14 9.0(10) . . . . ?
C20 C21 C26 C27 131.1(6) . . . . ?
C20 C21 C26 C28 -102.9(8) . . . . ?
C20 C25 C24 C23 0.0 . . . . ?
C20 C25 C29 C30 -126.2(7) . . . . ?
C20 C25 C29 C31 111.5(7) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C25 C29 C30 56.8(8) . . . . ?
C24 C25 C29 C31 -65.4(8) . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C23 C22 C21 C26 -176.4(6) . . . . ?
C26 C21 C20 N3 0.2(7) . . . . ?
C26 C21 C20 C25 176.2(6) . . . . ?
C29 C25 C24 C23 177.0(6) . . . . ?
C33 Si1 C32 Y1 71.6(7) . . . . ?
C34 Si1 C32 Y1 -167.1(6) . . . . ?
C35 Si1 C32 Y1 -46.8(7) . . . . ?
C37 Si2 C36 Y1 -113.2(7) . . . . ?
C38 Si2 C36 Y1 6.7(8) . . . . ?
C39 Si2 C36 Y1 126.1(8) . . . . ?
C1A C1B C1C C1D -90(5) . . . . ?
C1B C1C C1D C1E -63(4) . . . . ?
C1C C1D C1E C1F -142(5) . . . . ?
