#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:53:53 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716787.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_7716787
loop_
_publ_author_name
'Rumi, Sultana P.'
'Zakharov, Lev N.'
'Desnoyer, Addison N.'
_publ_section_title
;
 A twist on a classic scaffold: rational design of a new bimetallic
 platform.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18828
_journal_page_last               18833
_journal_paper_doi               10.1039/d4dt01840k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C34 H80 Cl2 N6 Si4 V2'
_chemical_formula_sum            'C34 H80 Cl2 N6 Si4 V2'
_chemical_formula_weight         858.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                106.737(3)
_cell_angle_beta                 99.474(2)
_cell_angle_gamma                100.523(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2464(3)
_cell_length_b                   12.2692(5)
_cell_length_c                   17.2053(5)
_cell_measurement_reflns_used    10834
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      75.2250
_cell_measurement_theta_min      2.7390
_cell_volume                     2368.36(14)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'CrysAlisPro (Rigaku OD, 2022)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'XtaLAB SynergyS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29776
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.067
_diffrn_reflns_theta_min         2.756
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9490
_refine_ls_number_restraints     676
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0939P)²+3.4663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6982
_reflns_number_total             9490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01840k2.cif
_cod_data_source_block           AND024
_cod_depositor_comments
'Adding full bibliography for 7716783--7716789.cif.'
_cod_database_code               7716787
_shelx_shelxl_version_number     2014/7
_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   0.809
_shelx_estimated_absorpt_t_min   0.666
_olex2_refinement_description
;
1. Shared sites
{C18, C18A}
{C20, C20A}
{C4, C4A}
{N3, N3A}
{N4, N4A}
2. Restrained distances
 C4-C5 = C4-C5A = C22-C23 = C22A-C23A
 1.524 with sigma of 0.02
 Si4-C30 = Si4-C31 = Si4-C32 = Si4A-C30A = Si4A-C31A
 1.863 with sigma of 0.02
 Si4A-C32A
 1.863 with sigma of 0.02
 N4-C21 = N4A-C21A = N5-C20 = N3-C5 = N3A-C5A = N4-C22
 1.454 with sigma of 0.02
 N4A-C22A = N6-C23 = N6-C23A
 1.454 with sigma of 0.02
 C32-C33 = C32-C34 = C32-C35 = C32A-C33A = C32A-C34A = C32A-C35A
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C18A)
Uanis(C20) = Uanis(C20A)
Uanis(C4) = Uanis(C4A)
Uanis(N3) = Uanis(N3A)
Uanis(N4) = Uanis(N4A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(1)
 Sof(N3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(N4A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=
 Sof(H23C)=Sof(H23D)=Sof(Si4A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(2)
 Sof(N4)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C20)=Sof(H20C)=Sof(H20D)=Sof(C21)=
 Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(Si4)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C4A(H4AA,
 H4AB), C5A(H5AA,H5AB), C18A(H18A,H18B), C20A(H20A,H20B), C21A(H21A,H21B),
 C22A(H22C,H22D), C23A(H23C,H23D), C18(H18C,H18D), C20(H20C,H20D), C21(H21C,
 H21D), C22(H22A,H22B), C23(H23A,H23B)
6.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C33A(H33D,H33E,H33F), C34A(H34D,
 H34E,H34F), C35A(H35D,H35E,H35F), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
V1 V 0.59666(6) 0.31138(6) 0.36511(4) 0.03983(19) Uani 1 1 d . U . . .
V2 V 0.38107(6) 0.20196(6) 0.16355(4) 0.0430(2) Uani 1 1 d . U . . .
Cl1 Cl 0.40165(8) 0.30755(9) 0.31367(5) 0.0469(3) Uani 1 1 d . U . . .
Cl2 Cl 0.58337(8) 0.23337(9) 0.21518(5) 0.0461(2) Uani 1 1 d . U . . .
Si1 Si 0.72019(11) 0.08926(11) 0.36147(7) 0.0498(3) Uani 1 1 d . U . . .
Si3 Si 0.14642(10) 0.06778(13) 0.20978(8) 0.0578(3) Uani 1 1 d . U . . .
Si2 Si 0.76708(11) 0.54719(12) 0.35011(8) 0.0565(3) Uani 1 1 d . U . . .
N1 N 0.5813(3) 0.3791(3) 0.49301(19) 0.0444(8) Uani 1 1 d . U . . .
N2 N 0.6388(3) 0.1857(3) 0.4004(2) 0.0479(8) Uani 1 1 d . U . . .
N5 N 0.2545(3) 0.0770(4) 0.1550(2) 0.0584(10) Uani 1 1 d D U . . .
N6 N 0.3499(4) 0.3041(4) 0.1005(2) 0.0656(11) Uani 1 1 d D U . . .
C1 C 0.4950(4) 0.4465(4) 0.5137(2) 0.0481(10) Uani 1 1 d . U . . .
H1A H 0.5024 0.4714 0.5748 0.058 Uiso 1 1 calc R U . . .
H1B H 0.4179 0.3941 0.4870 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5499(4) 0.2701(4) 0.5131(3) 0.0557(11) Uani 1 1 d . U . . .
H2A H 0.4689 0.2307 0.4858 0.067 Uiso 1 1 calc R U . . .
H2B H 0.5588 0.2896 0.5741 0.067 Uiso 1 1 calc R U . . .
C3 C 0.6238(5) 0.1881(5) 0.4840(3) 0.0610(12) Uani 1 1 d . U . . .
H3A H 0.6992 0.2146 0.5237 0.073 Uiso 1 1 calc R U . . .
H3B H 0.5877 0.1081 0.4823 0.073 Uiso 1 1 calc R U . . .
N3 N 0.7199(3) 0.4476(3) 0.3990(2) 0.0517(9) Uani 0.537(19) 1 d D U P A 1
C4 C 0.7000(4) 0.4484(4) 0.5393(2) 0.0529(11) Uani 0.537(19) 1 d D U P A 1
H4A H 0.7279 0.4147 0.5823 0.064 Uiso 0.537(19) 1 calc R U P A 1
H4B H 0.6980 0.5302 0.5681 0.064 Uiso 0.537(19) 1 calc R U P A 1
C5 C 0.7832(7) 0.4495(12) 0.4828(5) 0.051(3) Uani 0.537(19) 1 d D U P A 1
H5A H 0.8466 0.5209 0.5079 0.062 Uiso 0.537(19) 1 calc R U P A 1
H5B H 0.8158 0.3801 0.4759 0.062 Uiso 0.537(19) 1 calc R U P A 1
N3A N 0.7199(3) 0.4476(3) 0.3990(2) 0.0517(9) Uani 0.463(19) 1 d D U P A 2
C4A C 0.7000(4) 0.4484(4) 0.5393(2) 0.0529(11) Uani 0.463(19) 1 d . U P A 2
H4AA H 0.6967 0.5049 0.5926 0.064 Uiso 0.463(19) 1 calc R U P A 2
H4AB H 0.7454 0.3944 0.5525 0.064 Uiso 0.463(19) 1 calc R U P A 2
C5A C 0.7578(9) 0.5132(13) 0.4913(5) 0.052(3) Uani 0.463(19) 1 d D U P A 2
H5AA H 0.8414 0.5253 0.5094 0.062 Uiso 0.463(19) 1 calc R U P A 2
H5AB H 0.7405 0.5913 0.5029 0.062 Uiso 0.463(19) 1 calc R U P A 2
C6 C 0.8275(5) 0.0796(6) 0.4496(4) 0.0777(16) Uani 1 1 d . U . . .
H6A H 0.8728 0.0252 0.4271 0.117 Uiso 1 1 calc R U . . .
H6B H 0.8781 0.1574 0.4802 0.117 Uiso 1 1 calc R U . . .
H6C H 0.7874 0.0511 0.4875 0.117 Uiso 1 1 calc R U . . .
C7 C 0.8057(4) 0.1401(5) 0.2925(4) 0.0650(13) Uani 1 1 d . U . . .
H7A H 0.8499 0.0833 0.2722 0.098 Uiso 1 1 calc R U . . .
H7B H 0.7542 0.1468 0.2450 0.098 Uiso 1 1 calc R U . . .
H7C H 0.8578 0.2168 0.3242 0.098 Uiso 1 1 calc R U . . .
C8 C 0.6284(5) -0.0644(4) 0.3015(3) 0.0591(11) Uani 1 1 d . U . . .
C9 C 0.5733(6) -0.1224(6) 0.3574(4) 0.0827(17) Uani 1 1 d . U . . .
H9A H 0.6328 -0.1259 0.4017 0.124 Uiso 1 1 calc R U . . .
H9B H 0.5227 -0.0765 0.3824 0.124 Uiso 1 1 calc R U . . .
H9C H 0.5288 -0.2021 0.3242 0.124 Uiso 1 1 calc R U . . .
C10 C 0.7036(6) -0.1404(5) 0.2582(4) 0.0831(17) Uani 1 1 d . U . . .
H10A H 0.7389 -0.1030 0.2223 0.125 Uiso 1 1 calc R U . . .
H10B H 0.7632 -0.1477 0.3007 0.125 Uiso 1 1 calc R U . . .
H10C H 0.6560 -0.2186 0.2245 0.125 Uiso 1 1 calc R U . . .
C11 C 0.5334(5) -0.0603(5) 0.2332(3) 0.0696(14) Uani 1 1 d . U . . .
H11A H 0.5672 -0.0233 0.1965 0.104 Uiso 1 1 calc R U . . .
H11B H 0.4892 -0.1403 0.2006 0.104 Uiso 1 1 calc R U . . .
H11C H 0.4831 -0.0147 0.2589 0.104 Uiso 1 1 calc R U . . .
C12 C 0.6469(5) 0.5448(5) 0.2667(4) 0.0822(17) Uani 1 1 d . U . . .
H12A H 0.6734 0.6009 0.2392 0.123 Uiso 1 1 calc R U . . .
H12B H 0.6199 0.4658 0.2256 0.123 Uiso 1 1 calc R U . . .
H12C H 0.5842 0.5666 0.2917 0.123 Uiso 1 1 calc R U . . .
C13 C 0.8103(6) 0.6990(6) 0.4312(5) 0.100(2) Uani 1 1 d . U . . .
H13A H 0.8374 0.7573 0.4055 0.149 Uiso 1 1 calc R U . . .
H13B H 0.7443 0.7165 0.4533 0.149 Uiso 1 1 calc R U . . .
H13C H 0.8715 0.7017 0.4768 0.149 Uiso 1 1 calc R U . . .
C14 C 0.8943(4) 0.5234(5) 0.3040(3) 0.0656(13) Uani 1 1 d . U . . .
C15 C 0.8593(6) 0.4177(6) 0.2230(4) 0.0803(17) Uani 1 1 d . U . . .
H15A H 0.8027 0.4317 0.1820 0.120 Uiso 1 1 calc R U . . .
H15B H 0.9266 0.4071 0.2006 0.120 Uiso 1 1 calc R U . . .
H15C H 0.8262 0.3468 0.2347 0.120 Uiso 1 1 calc R U . . .
C16 C 0.9473(7) 0.6307(7) 0.2835(5) 0.110(3) Uani 1 1 d . U . . .
H16A H 0.8905 0.6457 0.2432 0.165 Uiso 1 1 calc R U . . .
H16B H 0.9727 0.6989 0.3346 0.165 Uiso 1 1 calc R U . . .
H16C H 1.0128 0.6168 0.2596 0.165 Uiso 1 1 calc R U . . .
C17 C 0.9820(5) 0.4997(7) 0.3666(4) 0.0886(18) Uani 1 1 d . U . . .
H17A H 0.9475 0.4304 0.3796 0.133 Uiso 1 1 calc R U . . .
H17B H 1.0475 0.4856 0.3428 0.133 Uiso 1 1 calc R U . . .
H17C H 1.0074 0.5677 0.4177 0.133 Uiso 1 1 calc R U . . .
C18A C 0.4961(5) 0.0414(5) 0.0422(3) 0.0707(15) Uani 0.591(7) 1 d . U P B 1
H18A H 0.5033 -0.0003 0.0835 0.085 Uiso 0.591(7) 1 calc R U P B 1
H18B H 0.5624 0.1100 0.0610 0.085 Uiso 0.591(7) 1 calc R U P B 1
N4A N 0.3945(3) 0.0836(4) 0.0434(2) 0.0550(9) Uani 0.591(7) 1 d D U P B 1
C20A C 0.2322(7) -0.0236(6) 0.0779(4) 0.109(3) Uani 0.591(7) 1 d . U P B 1
H20A H 0.2617 -0.0874 0.0917 0.131 Uiso 0.591(7) 1 calc R U P B 1
H20B H 0.1486 -0.0532 0.0557 0.131 Uiso 0.591(7) 1 calc R U P B 1
C21A C 0.2855(8) 0.0052(11) 0.0111(6) 0.085(3) Uani 0.591(7) 1 d D U P B 1
H21A H 0.2923 -0.0683 -0.0287 0.102 Uiso 0.591(7) 1 calc R U P B 1
H21B H 0.2347 0.0403 -0.0200 0.102 Uiso 0.591(7) 1 calc R U P B 1
C22A C 0.4142(13) 0.1697(10) -0.0058(6) 0.082(3) Uani 0.591(7) 1 d D U P B 1
H22C H 0.4963 0.2101 0.0097 0.098 Uiso 0.591(7) 1 calc R U P B 1
H22D H 0.3943 0.1247 -0.0661 0.098 Uiso 0.591(7) 1 calc R U P B 1
C23A C 0.3450(17) 0.2605(15) 0.0102(7) 0.100(6) Uani 0.591(7) 1 d D U P B 1
H23C H 0.3763 0.3262 -0.0085 0.120 Uiso 0.591(7) 1 calc R U P B 1
H23D H 0.2649 0.2251 -0.0213 0.120 Uiso 0.591(7) 1 calc R U P B 1
N4 N 0.3945(3) 0.0836(4) 0.0434(2) 0.0550(9) Uani 0.409(7) 1 d D U P B 2
C18 C 0.4961(5) 0.0414(5) 0.0422(3) 0.0707(15) Uani 0.409(7) 1 d . U P B 2
H18C H 0.5033 -0.0003 0.0835 0.085 Uiso 0.409(7) 1 calc R U P B 2
H18D H 0.5624 0.1100 0.0610 0.085 Uiso 0.409(7) 1 calc R U P B 2
C20 C 0.2322(7) -0.0236(6) 0.0779(4) 0.109(3) Uani 0.409(7) 1 d D U P B 2
H20C H 0.2048 -0.0964 0.0904 0.131 Uiso 0.409(7) 1 calc R U P B 2
H20D H 0.1698 -0.0166 0.0365 0.131 Uiso 0.409(7) 1 calc R U P B 2
C21 C 0.3198(12) -0.0346(10) 0.0440(7) 0.060(3) Uani 0.409(7) 1 d D U P B 2
H21C H 0.2914 -0.0883 -0.0142 0.072 Uiso 0.409(7) 1 calc R U P B 2
H21D H 0.3691 -0.0716 0.0746 0.072 Uiso 0.409(7) 1 calc R U P B 2
C22 C 0.3384(13) 0.1264(12) -0.0155(6) 0.062(3) Uani 0.409(7) 1 d D U P B 2
H22A H 0.2549 0.1080 -0.0204 0.074 Uiso 0.409(7) 1 calc R U P B 2
H22B H 0.3539 0.0931 -0.0711 0.074 Uiso 0.409(7) 1 calc R U P B 2
C23 C 0.3912(17) 0.2609(16) 0.0214(9) 0.069(4) Uani 0.409(7) 1 d D U P B 2
H23A H 0.4756 0.2777 0.0341 0.083 Uiso 0.409(7) 1 calc R U P B 2
H23B H 0.3659 0.3002 -0.0187 0.083 Uiso 0.409(7) 1 calc R U P B 2
C24 C 0.0046(5) -0.0056(7) 0.1329(4) 0.091(2) Uani 1 1 d . U . . .
H24A H -0.0563 -0.0110 0.1631 0.137 Uiso 1 1 calc R U . . .
H24B H -0.0099 0.0407 0.0961 0.137 Uiso 1 1 calc R U . . .
H24C H 0.0062 -0.0845 0.0994 0.137 Uiso 1 1 calc R U . . .
C25 C 0.1268(4) 0.2125(5) 0.2701(4) 0.0687(14) Uani 1 1 d . U . . .
H25A H 0.0653 0.2004 0.2989 0.103 Uiso 1 1 calc R U . . .
H25B H 0.1979 0.2580 0.3112 0.103 Uiso 1 1 calc R U . . .
H25C H 0.1070 0.2555 0.2319 0.103 Uiso 1 1 calc R U . . .
C26 C 0.1698(4) -0.0192(5) 0.2827(4) 0.0680(13) Uani 1 1 d . U . . .
C27 C 0.1864(6) -0.1392(6) 0.2372(5) 0.097(2) Uani 1 1 d . U . . .
H27A H 0.1199 -0.1821 0.1910 0.145 Uiso 1 1 calc R U . . .
H27B H 0.2551 -0.1292 0.2152 0.145 Uiso 1 1 calc R U . . .
H27C H 0.1949 -0.1835 0.2761 0.145 Uiso 1 1 calc R U . . .
C28 C 0.0665(5) -0.0361(6) 0.3222(4) 0.0855(18) Uani 1 1 d . U . . .
H28A H 0.0552 0.0408 0.3516 0.128 Uiso 1 1 calc R U . . .
H28B H -0.0019 -0.0813 0.2784 0.128 Uiso 1 1 calc R U . . .
H28C H 0.0806 -0.0784 0.3617 0.128 Uiso 1 1 calc R U . . .
C29 C 0.2760(5) 0.0446(6) 0.3544(4) 0.0715(14) Uani 1 1 d . U . . .
H29A H 0.2678 0.1224 0.3849 0.107 Uiso 1 1 calc R U . . .
H29B H 0.2838 -0.0010 0.3923 0.107 Uiso 1 1 calc R U . . .
H29C H 0.3440 0.0532 0.3315 0.107 Uiso 1 1 calc R U . . .
Si4A Si 0.3114(4) 0.4399(3) 0.11811(18) 0.0553(8) Uani 0.591(7) 1 d D U P B 1
C30A C 0.3146(13) 0.5014(18) 0.2315(8) 0.068(4) Uani 0.591(7) 1 d D U P B 1
H30D H 0.2936 0.5768 0.2426 0.103 Uiso 0.591(7) 1 calc R U P B 1
H30E H 0.2604 0.4466 0.2468 0.103 Uiso 0.591(7) 1 calc R U P B 1
H30F H 0.3917 0.5130 0.2644 0.103 Uiso 0.591(7) 1 calc R U P B 1
C31A C 0.4051(12) 0.5576(17) 0.0920(15) 0.075(4) Uani 0.591(7) 1 d D U P B 1
H31D H 0.3757 0.6283 0.1042 0.113 Uiso 0.591(7) 1 calc R U P B 1
H31E H 0.4831 0.5760 0.1255 0.113 Uiso 0.591(7) 1 calc R U P B 1
H31F H 0.4055 0.5298 0.0327 0.113 Uiso 0.591(7) 1 calc R U P B 1
C32A C 0.1588(8) 0.4122(9) 0.0528(5) 0.072(2) Uani 0.591(7) 1 d D U P B 1
C33A C 0.0782(13) 0.3105(19) 0.0668(14) 0.083(4) Uani 0.591(7) 1 d D U P B 1
H33D H 0.1047 0.2386 0.0487 0.125 Uiso 0.591(7) 1 calc R U P B 1
H33E H 0.0781 0.3302 0.1262 0.125 Uiso 0.591(7) 1 calc R U P B 1
H33F H 0.0006 0.2983 0.0344 0.125 Uiso 0.591(7) 1 calc R U P B 1
C34A C 0.1534(12) 0.3780(14) -0.0412(6) 0.111(4) Uani 0.591(7) 1 d D U P B 1
H34D H 0.1814 0.3070 -0.0590 0.167 Uiso 0.591(7) 1 calc R U P B 1
H34E H 0.0742 0.3629 -0.0717 0.167 Uiso 0.591(7) 1 calc R U P B 1
H34F H 0.2010 0.4421 -0.0527 0.167 Uiso 0.591(7) 1 calc R U P B 1
C35A C 0.1152(12) 0.5231(12) 0.0817(9) 0.108(4) Uani 0.591(7) 1 d D U P B 1
H35D H 0.1190 0.5443 0.1417 0.162 Uiso 0.591(7) 1 calc R U P B 1
H35E H 0.1628 0.5877 0.0704 0.162 Uiso 0.591(7) 1 calc R U P B 1
H35F H 0.0360 0.5084 0.0515 0.162 Uiso 0.591(7) 1 calc R U P B 1
Si4 Si 0.2588(5) 0.4008(5) 0.1148(3) 0.0568(12) Uani 0.409(7) 1 d D U P B 2
C30 C 0.2735(17) 0.484(2) 0.2279(9) 0.058(5) Uani 0.409(7) 1 d D U P B 2
H30A H 0.2215 0.5366 0.2326 0.087 Uiso 0.409(7) 1 calc R U P B 2
H30B H 0.2545 0.4290 0.2577 0.087 Uiso 0.409(7) 1 calc R U P B 2
H30C H 0.3523 0.5310 0.2524 0.087 Uiso 0.409(7) 1 calc R U P B 2
C31 C 0.1029(17) 0.337(3) 0.066(2) 0.093(7) Uani 0.409(7) 1 d D U P B 2
H31A H 0.0617 0.3990 0.0782 0.139 Uiso 0.409(7) 1 calc R U P B 2
H31B H 0.0919 0.3027 0.0054 0.139 Uiso 0.409(7) 1 calc R U P B 2
H31C H 0.0735 0.2759 0.0887 0.139 Uiso 0.409(7) 1 calc R U P B 2
C32 C 0.3057(14) 0.5143(12) 0.0664(8) 0.082(4) Uani 0.409(7) 1 d D U P B 2
C33 C 0.4359(17) 0.548(3) 0.092(2) 0.080(6) Uani 0.409(7) 1 d D U P B 2
H33A H 0.4606 0.5722 0.1530 0.119 Uiso 0.409(7) 1 calc R U P B 2
H33B H 0.4653 0.4804 0.0668 0.119 Uiso 0.409(7) 1 calc R U P B 2
H33C H 0.4654 0.6131 0.0730 0.119 Uiso 0.409(7) 1 calc R U P B 2
C34 C 0.266(2) 0.4761(19) -0.0290(9) 0.110(6) Uani 0.409(7) 1 d D U P B 2
H34A H 0.1825 0.4546 -0.0451 0.164 Uiso 0.409(7) 1 calc R U P B 2
H34B H 0.2952 0.5411 -0.0483 0.164 Uiso 0.409(7) 1 calc R U P B 2
H34C H 0.2952 0.4084 -0.0545 0.164 Uiso 0.409(7) 1 calc R U P B 2
C35 C 0.2452(18) 0.6140(16) 0.0970(11) 0.101(5) Uani 0.409(7) 1 d D U P B 2
H35A H 0.1624 0.5831 0.0772 0.151 Uiso 0.409(7) 1 calc R U P B 2
H35B H 0.2651 0.6446 0.1581 0.151 Uiso 0.409(7) 1 calc R U P B 2
H35C H 0.2701 0.6774 0.0750 0.151 Uiso 0.409(7) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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
Cl1 V1 Cl2 80.35(4) . . ?
N1 V1 Cl1 91.07(9) . . ?
N1 V1 Cl2 171.39(10) . . ?
N2 V1 Cl1 121.75(12) . . ?
N2 V1 Cl2 100.63(10) . . ?
N2 V1 N1 83.31(14) . . ?
N3 V1 Cl1 124.31(13) . . ?
N3 V1 Cl2 102.08(11) . . ?
N3 V1 N1 83.22(14) . . ?
N3 V1 N2 112.51(17) . . ?
N3A V1 Cl1 124.31(13) . . ?
N3A V1 Cl2 102.08(11) . . ?
N3A V1 N1 83.22(14) . . ?
N3A V1 N2 112.51(17) . . ?
Cl2 V2 Cl1 79.33(3) . . ?
N5 V2 Cl1 95.53(11) . . ?
N5 V2 Cl2 131.37(14) . . ?
N5 V2 N6 116.1(2) . . ?
N5 V2 N4A 84.43(15) . . ?
N5 V2 N4 84.43(15) . . ?
N6 V2 Cl1 109.06(11) . . ?
N6 V2 Cl2 111.08(15) . . ?
N6 V2 N4A 84.44(15) . . ?
N6 V2 N4 84.44(15) . . ?
N4A V2 Cl1 164.68(11) . . ?
N4A V2 Cl2 89.18(10) . . ?
N4 V2 Cl1 164.68(11) . . ?
N4 V2 Cl2 89.18(10) . . ?
V1 Cl1 V2 99.35(4) . . ?
V2 Cl2 V1 99.89(4) . . ?
N2 Si1 C6 110.1(2) . . ?
N2 Si1 C7 112.4(2) . . ?
N2 Si1 C8 111.8(2) . . ?
C6 Si1 C8 107.9(3) . . ?
C7 Si1 C6 105.5(3) . . ?
C7 Si1 C8 108.8(2) . . ?
N5 Si3 C24 109.1(2) . . ?
N5 Si3 C25 114.1(2) . . ?
N5 Si3 C26 111.9(2) . . ?
C25 Si3 C24 103.8(3) . . ?
C25 Si3 C26 108.7(3) . . ?
C26 Si3 C24 108.8(3) . . ?
N3 Si2 C12 109.4(2) . . ?
N3 Si2 C13 107.5(3) . . ?
N3 Si2 C14 115.0(2) . . ?
N3A Si2 C12 109.4(2) . . ?
N3A Si2 C13 107.5(3) . . ?
N3A Si2 C14 115.0(2) . . ?
C12 Si2 C13 107.9(3) . . ?
C12 Si2 C14 109.3(3) . . ?
C14 Si2 C13 107.4(3) . . ?
C1 N1 V1 120.7(2) . . ?
C1 N1 C4 111.9(3) . . ?
C1 N1 C4A 111.9(3) . . ?
C2 N1 V1 101.6(2) . . ?
C2 N1 C1 107.0(3) . . ?
C2 N1 C4 111.6(4) . . ?
C2 N1 C4A 111.6(4) . . ?
C4 N1 V1 103.5(2) . . ?
C4A N1 V1 103.5(2) . . ?
Si1 N2 V1 130.6(2) . . ?
C3 N2 V1 115.1(3) . . ?
C3 N2 Si1 112.6(3) . . ?
Si3 N5 V2 133.1(2) . . ?
C20A N5 V2 112.9(4) . . ?
C20A N5 Si3 113.0(4) . . ?
C20 N5 V2 112.9(4) . . ?
C20 N5 Si3 113.0(4) . . ?
C23A N6 V2 117.1(6) . . ?
C23A N6 Si4A 105.2(6) . . ?
C23 N6 V2 105.8(7) . . ?
C23 N6 Si4 124.4(8) . . ?
Si4A N6 V2 137.4(2) . . ?
Si4 N6 V2 127.8(3) . . ?
N1 C1 C1 114.0(4) . 2_666 ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C1 C1 H1A 108.7 2_666 . ?
C1 C1 H1B 108.7 2_666 . ?
H1A C1 H1B 107.6 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.1(4) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N2 C3 C2 110.1(4) . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
Si2 N3 V1 133.0(2) . . ?
C5 N3 V1 103.6(5) . . ?
C5 N3 Si2 123.2(5) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
N1 C4 C5 113.0(4) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
N3 C5 C4 108.6(6) . . ?
N3 C5 H5A 110.0 . . ?
N3 C5 H5B 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
Si2 N3A V1 133.0(2) . . ?
C5A N3A V1 116.2(4) . . ?
C5A N3A Si2 106.0(5) . . ?
N1 C4A H4AA 109.1 . . ?
N1 C4A H4AB 109.1 . . ?
H4AA C4A H4AB 107.8 . . ?
C5A C4A N1 112.6(5) . . ?
C5A C4A H4AA 109.1 . . ?
C5A C4A H4AB 109.1 . . ?
N3A C5A H5AA 109.4 . . ?
N3A C5A H5AB 109.4 . . ?
C4A C5A N3A 111.3(7) . . ?
C4A C5A H5AA 109.4 . . ?
C4A C5A H5AB 109.4 . . ?
H5AA C5A H5AB 108.0 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Si1 112.4(4) . . ?
C9 C8 C10 109.6(5) . . ?
C9 C8 C11 108.2(5) . . ?
C10 C8 Si1 108.9(4) . . ?
C11 C8 Si1 110.1(4) . . ?
C11 C8 C10 107.6(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Si2 111.1(4) . . ?
C16 C14 Si2 110.6(5) . . ?
C16 C14 C15 107.9(5) . . ?
C17 C14 Si2 108.9(4) . . ?
C17 C14 C15 108.6(5) . . ?
C17 C14 C16 109.8(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18A C18A H18A 108.2 2_655 . ?
C18A C18A H18B 108.2 2_655 . ?
H18A C18A H18B 107.3 . . ?
N4A C18A C18A 116.5(5) . 2_655 ?
N4A C18A H18A 108.2 . . ?
N4A C18A H18B 108.2 . . ?
C18A N4A V2 117.3(2) . . ?
C18A N4A C21A 120.8(7) . . ?
C18A N4A C22A 100.2(6) . . ?
C21A N4A V2 104.0(4) . . ?
C21A N4A C22A 111.5(8) . . ?
C22A N4A V2 101.3(4) . . ?
N5 C20A H20A 108.8 . . ?
N5 C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A N5 113.7(6) . . ?
C21A C20A H20A 108.8 . . ?
C21A C20A H20B 108.8 . . ?
N4A C21A C20A 112.9(7) . . ?
N4A C21A H21A 109.0 . . ?
N4A C21A H21B 109.0 . . ?
C20A C21A H21A 109.0 . . ?
C20A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
N4A C22A H22C 109.0 . . ?
N4A C22A H22D 109.0 . . ?
H22C C22A H22D 107.8 . . ?
C23A C22A N4A 113.0(9) . . ?
C23A C22A H22C 109.0 . . ?
C23A C22A H22D 109.0 . . ?
N6 C23A C22A 108.8(9) . . ?
N6 C23A H23C 109.9 . . ?
N6 C23A H23D 109.9 . . ?
C22A C23A H23C 109.9 . . ?
C22A C23A H23D 109.9 . . ?
H23C C23A H23D 108.3 . . ?
C18 N4 V2 117.3(2) . . ?
C18 N4 C21 93.9(6) . . ?
C21 N4 V2 99.4(4) . . ?
C22 N4 V2 103.1(5) . . ?
C22 N4 C18 127.6(7) . . ?
C22 N4 C21 111.6(8) . . ?
N4 C18 C18 116.5(5) . 2_655 ?
N4 C18 H18C 108.2 . . ?
N4 C18 H18D 108.2 . . ?
C18 C18 H18C 108.2 2_655 . ?
C18 C18 H18D 108.2 2_655 . ?
H18C C18 H18D 107.3 . . ?
N5 C20 H20C 108.4 . . ?
N5 C20 H20D 108.4 . . ?
H20C C20 H20D 107.5 . . ?
C21 C20 N5 115.4(7) . . ?
C21 C20 H20C 108.4 . . ?
C21 C20 H20D 108.4 . . ?
N4 C21 H21C 108.6 . . ?
N4 C21 H21D 108.6 . . ?
C20 C21 N4 114.7(9) . . ?
C20 C21 H21C 108.6 . . ?
C20 C21 H21D 108.6 . . ?
H21C C21 H21D 107.6 . . ?
N4 C22 H22A 111.2 . . ?
N4 C22 H22B 111.2 . . ?
N4 C22 C23 102.9(10) . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 H22A 111.2 . . ?
C23 C22 H22B 111.2 . . ?
N6 C23 C22 106.4(12) . . ?
N6 C23 H23A 110.5 . . ?
N6 C23 H23B 110.5 . . ?
C22 C23 H23A 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.6 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Si3 111.4(5) . . ?
C27 C26 C28 109.0(5) . . ?
C27 C26 C29 107.6(5) . . ?
C28 C26 Si3 109.9(4) . . ?
C29 C26 Si3 111.5(4) . . ?
C29 C26 C28 107.4(5) . . ?
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 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 Si4A C30A 108.1(7) . . ?
N6 Si4A C31A 116.8(6) . . ?
N6 Si4A C32A 108.6(4) . . ?
C30A Si4A C32A 109.7(6) . . ?
C31A Si4A C30A 106.3(10) . . ?
C31A Si4A C32A 107.1(7) . . ?
Si4A C30A H30D 109.5 . . ?
Si4A C30A H30E 109.5 . . ?
Si4A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Si4A C31A H31D 109.5 . . ?
Si4A C31A H31E 109.5 . . ?
Si4A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C33A C32A Si4A 110.0(9) . . ?
C34A C32A Si4A 112.4(8) . . ?
C34A C32A C33A 107.2(12) . . ?
C35A C32A Si4A 108.8(7) . . ?
C35A C32A C33A 108.3(13) . . ?
C35A C32A C34A 110.1(10) . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
N6 Si4 C30 112.6(7) . . ?
N6 Si4 C31 117.2(13) . . ?
N6 Si4 C32 107.2(6) . . ?
C31 Si4 C30 107.7(14) . . ?
C31 Si4 C32 105.8(11) . . ?
C32 Si4 C30 105.4(10) . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Si4 105.8(12) . . ?
C33 C32 C34 109.9(18) . . ?
C33 C32 C35 116.2(18) . . ?
C34 C32 Si4 115.6(11) . . ?
C34 C32 C35 103.1(13) . . ?
C35 C32 Si4 106.7(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
V1 Cl1 2.3933(12) . ?
V1 Cl2 2.4453(10) . ?
V1 N1 2.170(3) . ?
V1 N2 1.934(4) . ?
V1 N3 1.907(4) . ?
V1 N3A 1.907(4) . ?
V2 Cl1 2.4803(10) . ?
V2 Cl2 2.4093(12) . ?
V2 N5 1.924(4) . ?
V2 N6 1.927(4) . ?
V2 N4A 2.209(3) . ?
V2 N4 2.209(3) . ?
Si1 N2 1.743(4) . ?
Si1 C6 1.883(6) . ?
Si1 C7 1.867(5) . ?
Si1 C8 1.899(5) . ?
Si3 N5 1.752(4) . ?
Si3 C24 1.888(6) . ?
Si3 C25 1.861(6) . ?
Si3 C26 1.886(6) . ?
Si2 N3 1.740(4) . ?
Si2 N3A 1.740(4) . ?
Si2 C12 1.868(6) . ?
Si2 C13 1.897(6) . ?
Si2 C14 1.893(5) . ?
N1 C1 1.483(5) . ?
N1 C2 1.476(6) . ?
N1 C4 1.499(5) . ?
N1 C4A 1.499(5) . ?
N2 C3 1.473(5) . ?
N5 C20A 1.473(6) . ?
N5 C20 1.473(6) . ?
N6 C23A 1.478(11) . ?
N6 C23 1.517(13) . ?
N6 Si4A 1.770(5) . ?
N6 Si4 1.765(6) . ?
C1 C1 1.509(9) 2_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.507(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N3 C5 1.513(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N3A C5A 1.507(8) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.476(11) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.523(7) . ?
C8 C10 1.552(7) . ?
C8 C11 1.530(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.539(8) . ?
C14 C16 1.519(8) . ?
C14 C17 1.521(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18A C18A 1.543(7) 2_655 ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A N4A 1.434(6) . ?
N4A C21A 1.412(9) . ?
N4A C22A 1.542(10) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.506(13) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.510(13) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
N4 C18 1.434(6) . ?
N4 C21 1.571(12) . ?
N4 C22 1.409(11) . ?
C18 C18 1.543(7) 2_655 ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.313(15) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.554(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(9) . ?
C26 C28 1.540(8) . ?
C26 C29 1.539(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Si4A C30A 1.868(11) . ?
Si4A C31A 1.882(15) . ?
Si4A C32A 1.931(10) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A C33A 1.546(15) . ?
C32A C34A 1.536(11) . ?
C32A C35A 1.532(12) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
Si4 C30 1.882(14) . ?
Si4 C31 1.874(17) . ?
Si4 C32 1.869(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.527(17) . ?
C32 C34 1.537(15) . ?
C32 C35 1.553(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A Cl1 0.99 2.74 3.426(4) 126.7 2_666
C1 H1A Cl1 0.99 2.74 3.426(4) 126.7 2_666
C4A H4AA Cl1 0.99 2.98 3.867(4) 150.1 2_666
C4A H4AA Cl1 0.99 2.98 3.867(4) 150.1 2_666
C4A H4AA Cl1 0.99 2.98 3.867(4) 150.1 2_666
C4A H4AA Cl1 0.99 2.98 3.867(4) 150.1 2_666
C4A H4AA Cl1 0.99 2.98 3.867(4) 150.1 2_666
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
V1 N1 C1 C1 -57.1(5) . . . 2_666 ?
V1 N1 C2 C3 45.3(4) . . . . ?
V1 N1 C4 C5 1.7(7) . . . . ?
V1 N1 C4A C5A 38.6(7) . . . . ?
V1 N2 C3 C2 15.0(5) . . . . ?
V1 N3 C5 C4 -55.7(8) . . . . ?
V1 N3A C5A C4A 7.5(12) . . . . ?
V2 N5 C20A C21A -18.1(10) . . . . ?
V2 N5 C20 C21 24.2(11) . . . . ?
V2 N6 C23A C22A -24.3(18) . . . . ?
V2 N6 C23 C22 50.2(13) . . . . ?
V2 N6 Si4A C30A 6.0(7) . . . . ?
V2 N6 Si4A C31A 125.8(9) . . . . ?
V2 N6 Si4A C32A -113.0(5) . . . . ?
V2 N6 Si4 C30 42.7(10) . . . . ?
V2 N6 Si4 C31 -83.1(13) . . . . ?
V2 N6 Si4 C32 158.2(5) . . . . ?
V2 N4A C21A C20A -35.2(11) . . . . ?
V2 N4A C22A C23A -38.4(13) . . . . ?
V2 N4 C18 C18 179.9(6) . . . 2_655 ?
V2 N4 C21 C20 35.3(10) . . . . ?
V2 N4 C22 C23 47.5(10) . . . . ?
Si1 N2 C3 C2 -178.3(3) . . . . ?
Si3 N5 C20A C21A 151.7(7) . . . . ?
Si3 N5 C20 C21 -166.0(9) . . . . ?
Si2 N3 C5 C4 128.7(6) . . . . ?
Si2 N3A C5A C4A 166.3(8) . . . . ?
N1 C2 C3 N2 -42.4(6) . . . . ?
N1 C4 C5 N3 33.6(10) . . . . ?
N1 C4A C5A N3A -32.5(12) . . . . ?
N2 Si1 C8 C9 -66.4(5) . . . . ?
N2 Si1 C8 C10 172.0(4) . . . . ?
N2 Si1 C8 C11 54.2(4) . . . . ?
N5 Si3 C26 C27 -53.1(4) . . . . ?
N5 Si3 C26 C28 -174.0(4) . . . . ?
N5 Si3 C26 C29 67.1(4) . . . . ?
N5 C20A C21A N4A 38.0(14) . . . . ?
N5 C20 C21 N4 -41.8(14) . . . . ?
N6 Si4 C32 C33 -42.7(16) . . . . ?
N6 Si4 C32 C34 79.1(13) . . . . ?
N6 Si4 C32 C35 -167.0(10) . . . . ?
C1 N1 C2 C3 172.7(4) . . . . ?
C1 N1 C4 C5 -129.8(7) . . . . ?
C1 N1 C4A C5A -92.9(7) . . . . ?
C2 N1 C1 C1 -172.3(4) . . . 2_666 ?
C2 N1 C4 C5 110.3(7) . . . . ?
C2 N1 C4A C5A 147.2(7) . . . . ?
N3 Si2 C14 C15 74.9(5) . . . . ?
N3 Si2 C14 C16 -165.3(4) . . . . ?
N3 Si2 C14 C17 -44.6(5) . . . . ?
C4 N1 C1 C1 65.1(5) . . . 2_666 ?
C4 N1 C2 C3 -64.5(4) . . . . ?
N3A Si2 C14 C15 74.9(5) . . . . ?
N3A Si2 C14 C16 -165.3(4) . . . . ?
N3A Si2 C14 C17 -44.6(5) . . . . ?
C4A N1 C1 C1 65.1(5) . . . 2_666 ?
C4A N1 C2 C3 -64.5(4) . . . . ?
C6 Si1 N2 V1 133.3(3) . . . . ?
C6 Si1 N2 C3 -30.8(4) . . . . ?
C6 Si1 C8 C9 54.8(5) . . . . ?
C6 Si1 C8 C10 -66.8(4) . . . . ?
C6 Si1 C8 C11 175.5(4) . . . . ?
C7 Si1 N2 V1 15.9(4) . . . . ?
C7 Si1 N2 C3 -148.1(4) . . . . ?
C7 Si1 C8 C9 168.9(4) . . . . ?
C7 Si1 C8 C10 47.3(5) . . . . ?
C7 Si1 C8 C11 -70.5(4) . . . . ?
C8 Si1 N2 V1 -106.7(3) . . . . ?
C8 Si1 N2 C3 89.2(4) . . . . ?
C12 Si2 N3 V1 22.8(4) . . . . ?
C12 Si2 N3 C5 -163.0(6) . . . . ?
C12 Si2 N3A V1 22.8(4) . . . . ?
C12 Si2 N3A C5A -130.8(6) . . . . ?
C12 Si2 C14 C15 -48.6(5) . . . . ?
C12 Si2 C14 C16 71.2(5) . . . . ?
C12 Si2 C14 C17 -168.1(4) . . . . ?
C13 Si2 N3 V1 139.7(3) . . . . ?
C13 Si2 N3 C5 -46.1(7) . . . . ?
C13 Si2 N3A V1 139.7(3) . . . . ?
C13 Si2 N3A C5A -13.9(6) . . . . ?
C13 Si2 C14 C15 -165.4(5) . . . . ?
C13 Si2 C14 C16 -45.6(6) . . . . ?
C13 Si2 C14 C17 75.1(5) . . . . ?
C14 Si2 N3 V1 -100.6(3) . . . . ?
C14 Si2 N3 C5 73.6(6) . . . . ?
C14 Si2 N3A V1 -100.6(3) . . . . ?
C14 Si2 N3A C5A 105.7(6) . . . . ?
C18A C18A N4A V2 179.9(6) 2_655 . . . ?
C18A C18A N4A C21A 51.2(11) 2_655 . . . ?
C18A C18A N4A C22A -71.6(9) 2_655 . . . ?
C18A N4A C21A C20A 99.2(9) . . . . ?
C18A N4A C22A C23A -159.2(11) . . . . ?
N4A C22A C23A N6 43.0(19) . . . . ?
C21A N4A C22A C23A 71.7(13) . . . . ?
C22A N4A C21A C20A -143.6(9) . . . . ?
C23A N6 Si4A C30A 179.7(10) . . . . ?
C23A N6 Si4A C31A -60.5(12) . . . . ?
C23A N6 Si4A C32A 60.7(9) . . . . ?
N4 C22 C23 N6 -67.8(14) . . . . ?
C18 N4 C21 C20 153.8(10) . . . . ?
C18 N4 C22 C23 -93.2(10) . . . . ?
C21 N4 C18 C18 77.2(9) . . . 2_655 ?
C21 N4 C22 C23 153.3(9) . . . . ?
C22 N4 C18 C18 -44.1(12) . . . 2_655 ?
C22 N4 C21 C20 -72.9(11) . . . . ?
C23 N6 Si4 C30 -155.8(13) . . . . ?
C23 N6 Si4 C31 78.4(16) . . . . ?
C23 N6 Si4 C32 -40.3(12) . . . . ?
C24 Si3 N5 V2 133.1(4) . . . . ?
C24 Si3 N5 C20A -34.0(6) . . . . ?
C24 Si3 N5 C20 -34.0(6) . . . . ?
C24 Si3 C26 C27 67.5(5) . . . . ?
C24 Si3 C26 C28 -53.4(5) . . . . ?
C24 Si3 C26 C29 -172.3(4) . . . . ?
C25 Si3 N5 V2 17.4(4) . . . . ?
C25 Si3 N5 C20A -149.7(5) . . . . ?
C25 Si3 N5 C20 -149.7(5) . . . . ?
C25 Si3 C26 C27 180.0(4) . . . . ?
C25 Si3 C26 C28 59.1(5) . . . . ?
C25 Si3 C26 C29 -59.8(4) . . . . ?
C26 Si3 N5 V2 -106.5(4) . . . . ?
C26 Si3 N5 C20A 86.4(5) . . . . ?
C26 Si3 N5 C20 86.4(5) . . . . ?
Si4A N6 C23A C22A 160.4(12) . . . . ?
Si4 N6 C23 C22 -114.7(11) . . . . ?
C30 Si4 C32 C33 77.4(17) . . . . ?
C30 Si4 C32 C34 -160.7(14) . . . . ?
C30 Si4 C32 C35 -46.8(13) . . . . ?
C31 Si4 C32 C33 -169(2) . . . . ?
C31 Si4 C32 C34 -46.7(19) . . . . ?
C31 Si4 C32 C35 67.2(17) . . . . ?
