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#$Date: 2024-04-05 01:51:59 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570977.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_1570977
loop_
_publ_author_name
'Kapp, Leon'
'Wölper, Christoph'
'Siera, Hannah'
'Haberhauer, Gebhard'
'Schulz, Stephan'
_publ_section_title
;
 Catalytic hydroboration of aldehydes and ketones with an electron-rich
 acyclic metallasilylene.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              4161
_journal_page_last               4170
_journal_paper_doi               10.1039/d3sc06842k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C55 H88 Cl Ga N4 O Si'
_chemical_formula_weight         954.55
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.433(3)
_cell_angle_beta                 102.306(3)
_cell_angle_gamma                111.151(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6656(7)
_cell_length_b                   13.0233(7)
_cell_length_c                   18.9626(11)
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.25
_cell_measurement_theta_min      2.26
_cell_volume                     2717.1(3)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            229049
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.267
_diffrn_reflns_theta_min         1.153
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         20905
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0329
_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)+(0.0429P)²+0.9959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17094
_reflns_number_total             20905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06842k2.cif
_cod_data_source_block           lk_046m
_cod_depositor_comments
'Adding full bibliography for 1570976--1570977.cif.'
_cod_database_code               1570977
_shelx_shelxl_version_number     2017/1
_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_min   0.836
_shelx_estimated_absorpt_t_max   0.966
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
Ga1 Ga 0.34169(2) 0.42540(2) 0.28648(2) 0.01065(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53492(2) 0.54433(2) 0.33888(2) 0.01513(5) Uani 1 1 d . . . . .
Si1 Si 0.41340(3) 0.49667(2) 0.09065(2) 0.01283(5) Uani 1 1 d . . . . .
O1 O 0.33897(7) 0.48528(6) 0.15461(4) 0.01394(13) Uani 1 1 d . . . . .
N1 N 0.26756(8) 0.49829(8) 0.34723(5) 0.01272(15) Uani 1 1 d . . . . .
N2 N 0.32437(8) 0.30028(8) 0.33144(5) 0.01330(15) Uani 1 1 d . . . . .
N3 N 0.55018(8) 0.64185(7) 0.13888(5) 0.01330(15) Uani 1 1 d . . . . .
N4 N 0.38326(8) 0.61698(8) 0.06416(5) 0.01514(16) Uani 1 1 d . . . . .
C1 C 0.29022(9) 0.49792(9) 0.41937(6) 0.01452(17) Uani 1 1 d . . . . .
C2 C 0.33739(10) 0.42632(9) 0.44744(6) 0.01615(18) Uani 1 1 d . . . . .
H2 H 0.368697 0.447046 0.500959 0.019 Uiso 1 1 calc R U . . .
C3 C 0.34394(9) 0.32808(9) 0.40620(6) 0.01495(18) Uani 1 1 d . . . . .
C4 C 0.26406(11) 0.57783(10) 0.47503(6) 0.0204(2) Uani 1 1 d . . . . .
H4A H 0.314438 0.658131 0.480313 0.031 Uiso 1 1 calc R U . . .
H4B H 0.280682 0.564000 0.524313 0.031 Uiso 1 1 calc R U . . .
H4C H 0.180041 0.563357 0.456675 0.031 Uiso 1 1 calc R U . . .
C5 C 0.37697(11) 0.25350(11) 0.44991(7) 0.0222(2) Uani 1 1 d . . . . .
H5A H 0.330596 0.172028 0.420199 0.033 Uiso 1 1 calc R U . . .
H5B H 0.359665 0.267126 0.498002 0.033 Uiso 1 1 calc R U . . .
H5C H 0.462125 0.272840 0.459949 0.033 Uiso 1 1 calc R U . . .
C6 C 0.20549(9) 0.56407(9) 0.32052(6) 0.01402(17) Uani 1 1 d . . . . .
C7 C 0.26796(9) 0.68233(9) 0.33053(6) 0.01559(18) Uani 1 1 d . . . . .
C8 C 0.20416(11) 0.74152(11) 0.30250(7) 0.0218(2) Uani 1 1 d . . . . .
H8 H 0.244784 0.821749 0.309437 0.026 Uiso 1 1 calc R U . . .
C9 C 0.08306(12) 0.68537(12) 0.26486(8) 0.0272(3) Uani 1 1 d . . . . .
H9 H 0.041091 0.726958 0.246363 0.033 Uiso 1 1 calc R U . . .
C10 C 0.02323(11) 0.56834(12) 0.25425(7) 0.0248(2) Uani 1 1 d . . . . .
H10 H -0.059685 0.530086 0.227657 0.030 Uiso 1 1 calc R U . . .
C11 C 0.08225(9) 0.50541(10) 0.28181(6) 0.01777(19) Uani 1 1 d . . . . .
C12 C 0.40154(9) 0.74750(9) 0.36759(6) 0.01584(18) Uani 1 1 d . . . . .
H12 H 0.431222 0.695369 0.389261 0.019 Uiso 1 1 calc R U . . .
C13 C 0.43594(12) 0.85677(10) 0.43207(7) 0.0238(2) Uani 1 1 d . . . . .
H13A H 0.413420 0.911891 0.411477 0.036 Uiso 1 1 calc R U . . .
H13B H 0.522153 0.891690 0.457226 0.036 Uiso 1 1 calc R U . . .
H13C H 0.394246 0.836662 0.468754 0.036 Uiso 1 1 calc R U . . .
C14 C 0.46206(11) 0.77812(11) 0.30797(7) 0.0218(2) Uani 1 1 d . . . . .
H14A H 0.440827 0.707449 0.267560 0.033 Uiso 1 1 calc R U . . .
H14B H 0.548681 0.816063 0.331685 0.033 Uiso 1 1 calc R U . . .
H14C H 0.435346 0.830409 0.286556 0.033 Uiso 1 1 calc R U . . .
C15 C 0.01346(10) 0.37750(10) 0.27064(7) 0.0205(2) Uani 1 1 d . . . . .
H15 H 0.068164 0.339499 0.264116 0.025 Uiso 1 1 calc R U . . .
C16 C -0.02425(13) 0.35631(12) 0.33992(8) 0.0305(3) Uani 1 1 d . . . . .
H16A H -0.071041 0.399494 0.351219 0.046 Uiso 1 1 calc R U . . .
H16B H 0.046811 0.382215 0.383513 0.046 Uiso 1 1 calc R U . . .
H16C H -0.072642 0.273659 0.329342 0.046 Uiso 1 1 calc R U . . .
C17 C -0.09565(11) 0.31876(13) 0.19980(8) 0.0306(3) Uani 1 1 d . . . . .
H17A H -0.072325 0.337250 0.156204 0.046 Uiso 1 1 calc R U . . .
H17B H -0.156049 0.346449 0.207296 0.046 Uiso 1 1 calc R U . . .
H17C H -0.128524 0.234944 0.190497 0.046 Uiso 1 1 calc R U . . .
C18 C 0.30182(10) 0.18629(9) 0.28728(6) 0.01537(18) Uani 1 1 d . . . . .
C19 C 0.39302(11) 0.16599(10) 0.26462(7) 0.0198(2) Uani 1 1 d . . . . .
C20 C 0.36423(13) 0.05762(11) 0.21529(8) 0.0290(3) Uani 1 1 d . . . . .
H20 H 0.424507 0.043166 0.198540 0.035 Uiso 1 1 calc R U . . .
C21 C 0.25006(14) -0.02857(11) 0.19055(9) 0.0327(3) Uani 1 1 d . . . . .
H21 H 0.231907 -0.101299 0.156594 0.039 Uiso 1 1 calc R U . . .
C22 C 0.16242(12) -0.00879(10) 0.21528(8) 0.0277(3) Uani 1 1 d . . . . .
H22 H 0.084568 -0.069353 0.199157 0.033 Uiso 1 1 calc R U . . .
C23 C 0.18530(11) 0.09810(10) 0.26345(7) 0.0205(2) Uani 1 1 d . . . . .
C24 C 0.52162(11) 0.25466(10) 0.29286(7) 0.0230(2) Uani 1 1 d . . . . .
H24 H 0.526766 0.325344 0.328517 0.028 Uiso 1 1 calc R U . . .
C25 C 0.60215(12) 0.20890(13) 0.33673(8) 0.0290(3) Uani 1 1 d . . . . .
H25A H 0.600630 0.140962 0.302431 0.043 Uiso 1 1 calc R U . . .
H25B H 0.573256 0.187454 0.378029 0.043 Uiso 1 1 calc R U . . .
H25C H 0.683928 0.269098 0.357705 0.043 Uiso 1 1 calc R U . . .
C26 C 0.56550(13) 0.28918(13) 0.22840(9) 0.0305(3) Uani 1 1 d . . . . .
H26A H 0.560487 0.220960 0.192365 0.046 Uiso 1 1 calc R U . . .
H26B H 0.648398 0.347055 0.248983 0.046 Uiso 1 1 calc R U . . .
H26C H 0.515773 0.321689 0.202476 0.046 Uiso 1 1 calc R U . . .
C27 C 0.08557(12) 0.11313(13) 0.28979(8) 0.0319(3) Uani 1 1 d . . . . .
H27 H 0.110848 0.197357 0.313868 0.038 Uiso 1 1 calc R U . . .
C28 C 0.06281(18) 0.0505(3) 0.34918(12) 0.0827(10) Uani 1 1 d . . . . .
H28A H 0.035067 -0.032632 0.325974 0.124 Uiso 1 1 calc R U . . .
H28B H 0.001969 0.064868 0.368518 0.124 Uiso 1 1 calc R U . . .
H28C H 0.136835 0.079297 0.391015 0.124 Uiso 1 1 calc R U . . .
C29 C -0.03064(12) 0.06764(12) 0.22539(9) 0.0311(3) Uani 1 1 d . . . . .
H29A H -0.016283 0.104018 0.185733 0.047 Uiso 1 1 calc R U . . .
H29B H -0.089624 0.085927 0.244761 0.047 Uiso 1 1 calc R U . . .
H29C H -0.060693 -0.016260 0.204295 0.047 Uiso 1 1 calc R U . . .
C30 C 0.49600(9) 0.69352(9) 0.09983(6) 0.01385(17) Uani 1 1 d . . . . .
C31 C 0.55224(9) 0.81124(9) 0.09277(6) 0.01511(18) Uani 1 1 d . . . . .
C32 C 0.57241(11) 0.82473(10) 0.02491(7) 0.0199(2) Uani 1 1 d . . . . .
H32 H 0.551319 0.758824 -0.016503 0.024 Uiso 1 1 calc R U . . .
C33 C 0.62340(11) 0.93479(11) 0.01814(7) 0.0231(2) Uani 1 1 d . . . . .
H33 H 0.636450 0.944192 -0.028146 0.028 Uiso 1 1 calc R U . . .
C34 C 0.65532(11) 1.03105(11) 0.07888(8) 0.0245(2) Uani 1 1 d . . . . .
H34 H 0.690353 1.106227 0.074099 0.029 Uiso 1 1 calc R U . . .
C35 C 0.63631(11) 1.01795(10) 0.14640(7) 0.0220(2) Uani 1 1 d . . . . .
H35 H 0.658900 1.084140 0.187950 0.026 Uiso 1 1 calc R U . . .
C36 C 0.58409(10) 0.90784(9) 0.15359(7) 0.01784(19) Uani 1 1 d . . . . .
H36 H 0.570327 0.898816 0.199785 0.021 Uiso 1 1 calc R U . . .
C37 C 0.67912(9) 0.67492(9) 0.17118(6) 0.01432(17) Uani 1 1 d . . . . .
C38 C 0.75213(10) 0.72271(10) 0.12094(7) 0.0199(2) Uani 1 1 d . . . . .
H38A H 0.713872 0.671175 0.068811 0.030 Uiso 1 1 calc R U . . .
H38B H 0.832740 0.727805 0.139716 0.030 Uiso 1 1 calc R U . . .
H38C H 0.756494 0.799743 0.122127 0.030 Uiso 1 1 calc R U . . .
C39 C 0.72657(10) 0.76298(10) 0.24976(6) 0.0196(2) Uani 1 1 d . . . . .
H39A H 0.720299 0.834330 0.245096 0.029 Uiso 1 1 calc R U . . .
H39B H 0.810205 0.779663 0.273000 0.029 Uiso 1 1 calc R U . . .
H39C H 0.679614 0.731370 0.281527 0.029 Uiso 1 1 calc R U . . .
C40 C 0.68904(10) 0.56412(10) 0.17981(7) 0.0211(2) Uani 1 1 d . . . . .
H40A H 0.659518 0.507085 0.129784 0.032 Uiso 1 1 calc R U . . .
H40B H 0.641380 0.533023 0.211377 0.032 Uiso 1 1 calc R U . . .
H40C H 0.772583 0.581260 0.203796 0.032 Uiso 1 1 calc R U . . .
C41 C 0.27482(9) 0.63579(9) 0.04028(6) 0.01644(18) Uani 1 1 d . . . . .
C42 C 0.28825(12) 0.72364(13) -0.00379(9) 0.0307(3) Uani 1 1 d . . . . .
H42A H 0.313832 0.700071 -0.047145 0.046 Uiso 1 1 calc R U . . .
H42B H 0.347927 0.799849 0.029378 0.046 Uiso 1 1 calc R U . . .
H42C H 0.211614 0.727335 -0.021855 0.046 Uiso 1 1 calc R U . . .
C43 C 0.17612(10) 0.51948(11) -0.01055(7) 0.0227(2) Uani 1 1 d . . . . .
H43A H 0.101526 0.527710 -0.026657 0.034 Uiso 1 1 calc R U . . .
H43B H 0.165643 0.462840 0.017533 0.034 Uiso 1 1 calc R U . . .
H43C H 0.197775 0.493164 -0.055166 0.034 Uiso 1 1 calc R U . . .
C44 C 0.24159(13) 0.67488(12) 0.11043(7) 0.0268(3) Uani 1 1 d . . . . .
H44A H 0.166030 0.681605 0.094994 0.040 Uiso 1 1 calc R U . . .
H44B H 0.304258 0.750041 0.143004 0.040 Uiso 1 1 calc R U . . .
H44C H 0.233137 0.618074 0.138314 0.040 Uiso 1 1 calc R U . . .
C45 C 0.29481(9) 0.38092(8) 0.17532(5) 0.01251(16) Uani 1 1 d . . . . .
H45 H 0.336049 0.332710 0.158239 0.015 Uiso 1 1 calc R U . . .
C46 C 0.16154(9) 0.31216(9) 0.13494(6) 0.01498(18) Uani 1 1 d . . . . .
H46A H 0.123128 0.366300 0.136669 0.018 Uiso 1 1 calc R U . . .
H46B H 0.128075 0.258459 0.162945 0.018 Uiso 1 1 calc R U . . .
C47 C 0.12933(9) 0.24224(9) 0.05201(6) 0.01671(19) Uani 1 1 d . . . . .
H47 H 0.180369 0.292064 0.027491 0.020 Uiso 1 1 calc R U . . .
C48 C -0.00068(11) 0.20868(12) 0.00958(8) 0.0278(3) Uani 1 1 d . . . . .
H48A H -0.020084 0.162601 -0.042803 0.042 Uiso 1 1 calc R U . . .
H48B H -0.013363 0.278654 0.009848 0.042 Uiso 1 1 calc R U . . .
H48C H -0.052135 0.163224 0.034435 0.042 Uiso 1 1 calc R U . . .
C49 C 0.15403(12) 0.13527(11) 0.04681(8) 0.0271(3) Uani 1 1 d . . . . .
H49A H 0.139219 0.095675 -0.006345 0.041 Uiso 1 1 calc R U . . .
H49B H 0.101490 0.083088 0.067934 0.041 Uiso 1 1 calc R U . . .
H49C H 0.237282 0.158232 0.075482 0.041 Uiso 1 1 calc R U . . .
C1_1 C -0.1558(3) 0.6080(3) 0.3964(2) 0.0258(9) Uani 0.630(4) 1 d D . P A 3
H1A_1 H -0.162394 0.648544 0.358418 0.039 Uiso 0.630(4) 1 calc R U P A 3
H1B_1 H -0.201559 0.621543 0.429974 0.039 Uiso 0.630(4) 1 calc R U P A 3
H1C_1 H -0.187278 0.524991 0.370892 0.039 Uiso 0.630(4) 1 calc R U P A 3
C2_1 C -0.0258(3) 0.6527(3) 0.4425(2) 0.0207(6) Uani 0.630(4) 1 d D . P A 3
H2A_1 H -0.019208 0.604892 0.476335 0.025 Uiso 0.630(4) 1 calc R U P A 3
H2AB_1 H 0.020292 0.643162 0.407589 0.025 Uiso 0.630(4) 1 calc R U P A 3
C3_1 C 0.0295(2) 0.7783(2) 0.49010(17) 0.0250(5) Uani 0.630(4) 1 d D . P A 3
H3A_1 H 0.013286 0.825113 0.457568 0.030 Uiso 0.630(4) 1 calc R U P A 3
H3AB_1 H -0.008968 0.786109 0.529907 0.030 Uiso 0.630(4) 1 calc R U P A 3
C4_1 C 0.1625(3) 0.8259(3) 0.5272(2) 0.0238(6) Uani 0.630(4) 1 d D . P A 3
H4A_1 H 0.201319 0.827325 0.487069 0.029 Uiso 0.630(4) 1 calc R U P A 3
H4AB_1 H 0.178940 0.772193 0.553533 0.029 Uiso 0.630(4) 1 calc R U P A 3
C5_1 C 0.2199(2) 0.9466(2) 0.58396(13) 0.0313(6) Uani 0.630(4) 1 d D . P A 3
H5A_1 H 0.183982 0.945440 0.625486 0.038 Uiso 0.630(4) 1 calc R U P A 3
H5AB_1 H 0.306011 0.968530 0.606246 0.038 Uiso 0.630(4) 1 calc R U P A 3
C6_1 C 0.2045(10) 1.0369(7) 0.5480(5) 0.0471(17) Uani 0.630(4) 1 d D . P A 3
H6A_1 H 0.231856 1.032650 0.503367 0.071 Uiso 0.630(4) 1 calc R U P A 3
H6B_1 H 0.251407 1.113987 0.584675 0.071 Uiso 0.630(4) 1 calc R U P A 3
H6C_1 H 0.120145 1.022388 0.532801 0.071 Uiso 0.630(4) 1 calc R U P A 3
C1_2 C -0.1540(10) 0.6067(11) 0.3964(8) 0.075(4) Uani 0.370(4) 1 d D . P A 4
H1A_2 H -0.193712 0.657943 0.405430 0.113 Uiso 0.370(4) 1 calc R U P A 4
H1B_2 H -0.201394 0.531278 0.400762 0.113 Uiso 0.370(4) 1 calc R U P A 4
H1C_2 H -0.146283 0.597114 0.345413 0.113 Uiso 0.370(4) 1 calc R U P A 4
C2_2 C -0.0351(9) 0.6574(8) 0.4526(6) 0.068(4) Uani 0.370(4) 1 d D . P A 4
H2A_2 H 0.010508 0.614171 0.437077 0.081 Uiso 0.370(4) 1 calc R U P A 4
H2AB_2 H -0.043762 0.648751 0.502060 0.081 Uiso 0.370(4) 1 calc R U P A 4
C3_2 C 0.0349(4) 0.7847(4) 0.4622(3) 0.0316(10) Uani 0.370(4) 1 d D . P A 4
H3A_2 H 0.046931 0.793522 0.413480 0.038 Uiso 0.370(4) 1 calc R U P A 4
H3AB_2 H -0.011456 0.828013 0.476178 0.038 Uiso 0.370(4) 1 calc R U P A 4
C4_2 C 0.1538(8) 0.8344(8) 0.5221(7) 0.062(3) Uani 0.370(4) 1 d D . P A 4
H4A_2 H 0.195256 0.784381 0.511429 0.075 Uiso 0.370(4) 1 calc R U P A 4
H4AB_2 H 0.141015 0.833730 0.571771 0.075 Uiso 0.370(4) 1 calc R U P A 4
C5_2 C 0.2338(4) 0.9577(4) 0.5272(3) 0.0414(12) Uani 0.370(4) 1 d D . P A 4
H5A_2 H 0.314412 0.979600 0.561578 0.050 Uiso 0.370(4) 1 calc R U P A 4
H5AB_2 H 0.241051 0.959335 0.476448 0.050 Uiso 0.370(4) 1 calc R U P A 4
C6_2 C 0.1903(17) 1.0451(12) 0.5549(8) 0.037(3) Uani 0.370(4) 1 d D . P A 4
H6A_2 H 0.115072 1.029756 0.518002 0.056 Uiso 0.370(4) 1 calc R U P A 4
H6B_2 H 0.249622 1.122419 0.561286 0.056 Uiso 0.370(4) 1 calc R U P A 4
H6C_2 H 0.177558 1.040589 0.603583 0.056 Uiso 0.370(4) 1 calc R U P A 4
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
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
N1 Ga1 N2 96.05(4) . . ?
N1 Ga1 C45 124.42(4) . . ?
N2 Ga1 C45 116.18(4) . . ?
N1 Ga1 Cl1 102.48(3) . . ?
N2 Ga1 Cl1 103.15(3) . . ?
C45 Ga1 Cl1 111.56(3) . . ?
O1 Si1 N4 96.60(4) . . ?
O1 Si1 N3 103.59(4) . . ?
N4 Si1 N3 69.06(4) . . ?
O1 Si1 C30 105.76(4) . . ?
N4 Si1 C30 34.66(4) . . ?
N3 Si1 C30 34.72(4) . . ?
C45 O1 Si1 121.71(6) . . ?
C1 N1 C6 120.57(9) . . ?
C1 N1 Ga1 116.20(7) . . ?
C6 N1 Ga1 122.65(7) . . ?
C3 N2 C18 121.83(9) . . ?
C3 N2 Ga1 116.36(7) . . ?
C18 N2 Ga1 121.59(7) . . ?
C30 N3 C37 129.04(9) . . ?
C30 N3 Si1 90.37(6) . . ?
C37 N3 Si1 133.85(7) . . ?
C30 N4 C41 129.90(9) . . ?
C30 N4 Si1 92.38(7) . . ?
C41 N4 Si1 134.20(7) . . ?
N1 C1 C2 123.91(10) . . ?
N1 C1 C4 119.30(10) . . ?
C2 C1 C4 116.79(9) . . ?
C3 C2 C1 127.96(10) . . ?
N2 C3 C2 122.87(10) . . ?
N2 C3 C5 119.88(10) . . ?
C2 C3 C5 117.24(10) . . ?
C7 C6 C11 121.18(10) . . ?
C7 C6 N1 120.51(9) . . ?
C11 C6 N1 118.27(10) . . ?
C8 C7 C6 118.27(10) . . ?
C8 C7 C12 118.58(10) . . ?
C6 C7 C12 123.10(9) . . ?
C9 C8 C7 121.23(12) . . ?
C8 C9 C10 119.76(11) . . ?
C9 C10 C11 121.37(11) . . ?
C10 C11 C6 118.17(11) . . ?
C10 C11 C15 120.08(10) . . ?
C6 C11 C15 121.75(10) . . ?
C7 C12 C13 112.60(9) . . ?
C7 C12 C14 109.87(9) . . ?
C13 C12 C14 110.16(10) . . ?
C11 C15 C17 112.88(11) . . ?
C11 C15 C16 111.88(10) . . ?
C17 C15 C16 109.64(10) . . ?
C19 C18 C23 120.79(10) . . ?
C19 C18 N2 120.28(9) . . ?
C23 C18 N2 118.81(10) . . ?
C20 C19 C18 118.37(11) . . ?
C20 C19 C24 118.51(11) . . ?
C18 C19 C24 123.10(10) . . ?
C21 C20 C19 121.27(13) . . ?
C22 C21 C20 119.74(12) . . ?
C21 C22 C23 121.57(12) . . ?
C22 C23 C18 118.19(12) . . ?
C22 C23 C27 118.82(11) . . ?
C18 C23 C27 122.96(11) . . ?
C19 C24 C26 111.99(11) . . ?
C19 C24 C25 110.39(11) . . ?
C26 C24 C25 110.33(11) . . ?
C23 C27 C29 112.97(12) . . ?
C23 C27 C28 109.82(16) . . ?
C29 C27 C28 108.70(12) . . ?
N4 C30 N3 107.25(9) . . ?
N4 C30 C31 126.02(9) . . ?
N3 C30 C31 126.59(9) . . ?
N4 C30 Si1 52.96(5) . . ?
N3 C30 Si1 54.91(5) . . ?
C31 C30 Si1 169.79(8) . . ?
C36 C31 C32 120.06(10) . . ?
C36 C31 C30 120.00(10) . . ?
C32 C31 C30 119.93(10) . . ?
C33 C32 C31 119.78(11) . . ?
C34 C33 C32 120.10(11) . . ?
C35 C34 C33 120.24(11) . . ?
C34 C35 C36 120.16(11) . . ?
C31 C36 C35 119.65(11) . . ?
N3 C37 C39 109.50(8) . . ?
N3 C37 C40 105.44(8) . . ?
C39 C37 C40 108.60(9) . . ?
N3 C37 C38 113.42(9) . . ?
C39 C37 C38 110.14(9) . . ?
C40 C37 C38 109.55(9) . . ?
N4 C41 C43 106.81(9) . . ?
N4 C41 C44 108.65(9) . . ?
C43 C41 C44 109.12(10) . . ?
N4 C41 C42 113.33(9) . . ?
C43 C41 C42 108.80(10) . . ?
C44 C41 C42 110.02(11) . . ?
O1 C45 C46 110.42(8) . . ?
O1 C45 Ga1 107.29(6) . . ?
C46 C45 Ga1 115.13(7) . . ?
C45 C46 C47 114.53(9) . . ?
C49 C47 C48 110.58(10) . . ?
C49 C47 C46 110.98(9) . . ?
C48 C47 C46 110.65(10) . . ?
C3_1 C2_1 C1_1 114.2(3) . . ?
C4_1 C3_1 C2_1 113.4(3) . . ?
C3_1 C4_1 C5_1 115.4(3) . . ?
C6_1 C5_1 C4_1 112.5(4) . . ?
C1_2 C2_2 C3_2 113.1(9) . . ?
C4_2 C3_2 C2_2 111.5(6) . . ?
C3_2 C4_2 C5_2 113.5(7) . . ?
C6_2 C5_2 C4_2 114.2(8) . . ?
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
Ga1 N1 1.9444(9) . ?
Ga1 N2 1.9500(9) . ?
Ga1 C45 1.9662(10) . ?
Ga1 Cl1 2.2347(3) . ?
Si1 O1 1.6849(8) . ?
Si1 N4 1.8748(9) . ?
Si1 N3 1.9203(9) . ?
Si1 C30 2.3467(11) . ?
O1 C45 1.4390(12) . ?
N1 C1 1.3378(13) . ?
N1 C6 1.4479(13) . ?
N2 C3 1.3358(13) . ?
N2 C18 1.4443(14) . ?
N3 C30 1.3365(13) . ?
N3 C37 1.4796(13) . ?
N4 C30 1.3356(13) . ?
N4 C41 1.4742(14) . ?
C1 C2 1.4048(15) . ?
C1 C4 1.5064(15) . ?
C2 C3 1.4010(16) . ?
C3 C5 1.5065(15) . ?
C6 C7 1.4053(15) . ?
C6 C11 1.4098(15) . ?
C7 C8 1.3995(15) . ?
C7 C12 1.5156(15) . ?
C8 C9 1.3834(18) . ?
C9 C10 1.385(2) . ?
C10 C11 1.3961(17) . ?
C11 C15 1.5208(17) . ?
C12 C13 1.5315(16) . ?
C12 C14 1.5339(16) . ?
C15 C17 1.5290(17) . ?
C15 C16 1.5316(18) . ?
C18 C19 1.4056(16) . ?
C18 C23 1.4100(16) . ?
C19 C20 1.3999(16) . ?
C19 C24 1.5161(17) . ?
C20 C21 1.379(2) . ?
C21 C22 1.378(2) . ?
C22 C23 1.3958(17) . ?
C23 C27 1.5138(19) . ?
C24 C26 1.527(2) . ?
C24 C25 1.5366(18) . ?
C27 C29 1.525(2) . ?
C27 C28 1.533(3) . ?
C30 C31 1.4865(14) . ?
C31 C36 1.3914(16) . ?
C31 C32 1.3961(15) . ?
C32 C33 1.3887(16) . ?
C33 C34 1.3874(19) . ?
C34 C35 1.3836(19) . ?
C35 C36 1.3943(16) . ?
C37 C39 1.5297(15) . ?
C37 C40 1.5299(16) . ?
C37 C38 1.5316(15) . ?
C41 C43 1.5256(16) . ?
C41 C44 1.5267(17) . ?
C41 C42 1.5281(16) . ?
C45 C46 1.5244(14) . ?
C46 C47 1.5360(15) . ?
C47 C49 1.5238(17) . ?
C47 C48 1.5252(16) . ?
C1_1 C2_1 1.519(4) . ?
C2_1 C3_1 1.516(4) . ?
C3_1 C4_1 1.512(4) . ?
C4_1 C5_1 1.526(4) . ?
C5_1 C6_1 1.521(7) . ?
C1_2 C2_2 1.470(11) . ?
C2_2 C3_2 1.522(9) . ?
C3_2 C4_2 1.501(9) . ?
C4_2 C5_2 1.529(9) . ?
C5_2 C6_2 1.488(10) . ?
