#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:35:06 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303516 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/50/7135014.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_7135014
loop_
_publ_author_name
'Sahoo, Rajata Kumar'
'Wölper, Christoph'
'Möbius, Joost'
'Schulz, Stephan'
_publ_section_title
;
 Synthesis and reactivity of acyclic heterotrinuclear metal complexes.
;
_journal_issue                   86
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              16774
_journal_page_last               16777
_journal_paper_doi               10.1039/d5cc03627e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C62 H53 B F20 N2 Si Zn'
_chemical_formula_weight         1310.33
_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
;
2025-08-29 deposited with the CCDC.	2025-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                98.644(5)
_cell_angle_beta                 101.458(4)
_cell_angle_gamma                102.212(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1667(11)
_cell_length_b                   12.7101(13)
_cell_length_c                   21.923(2)
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.25
_cell_measurement_theta_min      3.81
_cell_volume                     2919.8(5)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_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(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            227243
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.952
_diffrn_reflns_theta_min         2.099
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         12574
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0302
_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)+(0.0417P)²+1.6516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11302
_reflns_number_total             12574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03627e2.cif
_cod_data_source_block           sah_169rem
_cod_depositor_comments
'Adding full bibliography for 7135011--7135020.cif.'
_cod_database_code               7135014
_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   0.601
_shelx_estimated_absorpt_t_max   0.906
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
Zn1 Zn 0.59319(2) 0.86948(2) 0.35669(2) 0.02139(6) Uani 1 1 d . . . . .
Si1 Si 0.49158(3) 0.78159(3) 0.25122(2) 0.01631(8) Uani 1 1 d . . . . .
F1 F -0.09626(8) 0.29290(7) 0.26346(4) 0.02559(18) Uani 1 1 d . . . . .
F2 F -0.10085(8) 0.09178(7) 0.28027(5) 0.0310(2) Uani 1 1 d . . . . .
F3 F 0.08713(9) 0.05001(7) 0.36615(5) 0.0305(2) Uani 1 1 d . . . . .
F4 F 0.27774(8) 0.22118(7) 0.43855(4) 0.02717(18) Uani 1 1 d . . . . .
F5 F 0.29663(7) 0.42239(7) 0.41541(4) 0.02281(17) Uani 1 1 d . . . . .
F6 F 0.07352(8) 0.35161(7) 0.19493(4) 0.02393(17) Uani 1 1 d . . . . .
F7 F -0.06795(9) 0.36952(9) 0.08725(4) 0.0360(2) Uani 1 1 d . . . . .
F8 F -0.20155(11) 0.52715(10) 0.08465(5) 0.0457(3) Uani 1 1 d . . . . .
F9 F -0.18374(10) 0.66798(9) 0.19504(5) 0.0387(2) Uani 1 1 d . . . . .
F10 F -0.03840(8) 0.65643(7) 0.30271(4) 0.02321(17) Uani 1 1 d . . . . .
F11 F -0.08578(7) 0.48808(7) 0.37166(4) 0.02237(17) Uani 1 1 d . . . . .
F12 F -0.09780(8) 0.59024(7) 0.48584(4) 0.02616(18) Uani 1 1 d . . . . .
F13 F 0.11556(9) 0.71945(7) 0.56915(4) 0.02884(19) Uani 1 1 d . . . . .
F14 F 0.33796(8) 0.75309(8) 0.53280(4) 0.0298(2) Uani 1 1 d . . . . .
F15 F 0.35069(7) 0.66348(7) 0.41838(4) 0.02392(17) Uani 1 1 d . . . . .
F16 F 0.53541(8) 0.90352(7) 0.49613(4) 0.02961(19) Uani 1 1 d . . . . .
F17 F 0.67690(10) 1.04503(8) 0.60345(4) 0.0356(2) Uani 1 1 d . . . . .
F18 F 0.91284(9) 1.16019(7) 0.60567(4) 0.0332(2) Uani 1 1 d . . . . .
F19 F 1.00605(8) 1.13766(8) 0.50043(5) 0.0313(2) Uani 1 1 d . . . . .
F20 F 0.85690(9) 1.00693(8) 0.39061(4) 0.0338(2) Uani 1 1 d . . . . .
N1 N 0.41669(10) 0.64266(9) 0.25216(5) 0.0163(2) Uani 1 1 d . . . . .
N2 N 0.35572(10) 0.83197(9) 0.22755(5) 0.0173(2) Uani 1 1 d . . . . .
C1 C 0.31642(12) 0.62800(11) 0.27912(6) 0.0161(2) Uani 1 1 d . . . . .
C2 C 0.25424(12) 0.71319(11) 0.28733(6) 0.0176(3) Uani 1 1 d . . . . .
H2 H 0.202753 0.709947 0.317015 0.021 Uiso 1 1 calc R U . . .
C3 C 0.26075(12) 0.80154(11) 0.25628(6) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.27048(12) 0.52107(11) 0.29875(6) 0.0172(2) Uani 1 1 d . . . . .
H4A H 0.335990 0.515976 0.335166 0.021 Uiso 1 1 calc R U . . .
H4B H 0.266058 0.461046 0.263264 0.021 Uiso 1 1 calc R U . . .
C5 C 0.15853(13) 0.86171(12) 0.25310(7) 0.0223(3) Uani 1 1 d . . . . .
H5A H 0.111986 0.850891 0.208820 0.033 Uiso 1 1 calc R U . . .
H5B H 0.196131 0.940290 0.269968 0.033 Uiso 1 1 calc R U . . .
H5C H 0.100645 0.833302 0.278414 0.033 Uiso 1 1 calc R U . . .
C6 C 0.48452(12) 0.55695(11) 0.24295(7) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.46819(13) 0.49642(12) 0.18145(7) 0.0212(3) Uani 1 1 d . . . . .
C8 C 0.53589(14) 0.41636(12) 0.17402(7) 0.0258(3) Uani 1 1 d . . . . .
H8 H 0.525367 0.373703 0.132950 0.031 Uiso 1 1 calc R U . . .
C9 C 0.61759(14) 0.39813(12) 0.22511(8) 0.0274(3) Uani 1 1 d . . . . .
H9 H 0.662138 0.342939 0.219137 0.033 Uiso 1 1 calc R U . . .
C10 C 0.63455(14) 0.46020(12) 0.28495(8) 0.0254(3) Uani 1 1 d . . . . .
H10 H 0.691558 0.447475 0.319796 0.030 Uiso 1 1 calc R U . . .
C11 C 0.56940(13) 0.54164(11) 0.29537(7) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.38331(15) 0.51657(14) 0.12329(7) 0.0289(3) Uani 1 1 d D . . . .
H12 H 0.355387 0.585128 0.134761 0.035 Uiso 0.525(19) 1 calc R U P A 1
H12' H 0.386958 0.596798 0.132771 0.035 Uiso 0.475(19) 1 calc R U P A 2
C13 C 0.4401(18) 0.5221(15) 0.0669(7) 0.040(3) Uani 0.525(19) 1 d D . P A 1
H13A H 0.468341 0.455162 0.056286 0.060 Uiso 0.525(19) 1 calc R U P A 1
H13B H 0.512257 0.586233 0.077109 0.060 Uiso 0.525(19) 1 calc R U P A 1
H13C H 0.376713 0.528388 0.030629 0.060 Uiso 0.525(19) 1 calc R U P A 1
C14 C 0.2645(6) 0.4140(11) 0.1007(3) 0.061(2) Uani 0.525(19) 1 d D . P A 1
H14A H 0.205071 0.425880 0.064529 0.091 Uiso 0.525(19) 1 calc R U P A 1
H14B H 0.222989 0.405384 0.135678 0.091 Uiso 0.525(19) 1 calc R U P A 1
H14C H 0.292033 0.347557 0.087897 0.091 Uiso 0.525(19) 1 calc R U P A 1
C13' C 0.2468(6) 0.4596(7) 0.1126(4) 0.0360(17) Uani 0.475(19) 1 d D . P A 2
H13D H 0.237036 0.379942 0.105789 0.054 Uiso 0.475(19) 1 calc R U P A 2
H13E H 0.198054 0.478070 0.075164 0.054 Uiso 0.475(19) 1 calc R U P A 2
H13F H 0.216041 0.483481 0.149928 0.054 Uiso 0.475(19) 1 calc R U P A 2
C14' C 0.4390(18) 0.4999(16) 0.0648(6) 0.036(3) Uani 0.475(19) 1 d D . P A 2
H14D H 0.429714 0.421296 0.049954 0.055 Uiso 0.475(19) 1 calc R U P A 2
H14E H 0.528616 0.538390 0.076292 0.055 Uiso 0.475(19) 1 calc R U P A 2
H14F H 0.394038 0.529455 0.030906 0.055 Uiso 0.475(19) 1 calc R U P A 2
C15 C 0.60064(13) 0.61207(12) 0.36188(7) 0.0210(3) Uani 1 1 d . . . . .
H15 H 0.537945 0.657576 0.363245 0.025 Uiso 1 1 calc R U . . .
C16 C 0.73275(13) 0.69014(12) 0.37522(7) 0.0237(3) Uani 1 1 d . . . . .
H16A H 0.795726 0.647013 0.374409 0.036 Uiso 1 1 calc R U . . .
H16B H 0.751482 0.738111 0.417110 0.036 Uiso 1 1 calc R U . . .
H16C H 0.735179 0.735020 0.342620 0.036 Uiso 1 1 calc R U . . .
C17 C 0.59478(15) 0.54370(14) 0.41370(7) 0.0287(3) Uani 1 1 d . . . . .
H17A H 0.512930 0.489883 0.403050 0.043 Uiso 1 1 calc R U . . .
H17B H 0.605221 0.592295 0.454595 0.043 Uiso 1 1 calc R U . . .
H17C H 0.662428 0.505225 0.416570 0.043 Uiso 1 1 calc R U . . .
C18 C 0.35307(13) 0.91761(11) 0.19025(7) 0.0195(3) Uani 1 1 d . . . . .
C19 C 0.29521(14) 0.88705(12) 0.12525(7) 0.0246(3) Uani 1 1 d . . . . .
C20 C 0.28917(16) 0.97051(14) 0.09073(8) 0.0313(3) Uani 1 1 d . . . . .
H20 H 0.250090 0.951901 0.046590 0.038 Uiso 1 1 calc R U . . .
C21 C 0.33922(17) 1.07969(14) 0.11986(8) 0.0338(4) Uani 1 1 d . . . . .
H21 H 0.334152 1.135383 0.095699 0.041 Uiso 1 1 calc R U . . .
C22 C 0.39646(16) 1.10809(13) 0.18384(8) 0.0290(3) Uani 1 1 d . . . . .
H22 H 0.431264 1.183433 0.203143 0.035 Uiso 1 1 calc R U . . .
C23 C 0.40431(13) 1.02847(12) 0.22081(7) 0.0216(3) Uani 1 1 d . . . . .
C24 C 0.23785(17) 0.76776(13) 0.09152(7) 0.0310(3) Uani 1 1 d . . . . .
H24 H 0.256435 0.719903 0.122626 0.037 Uiso 1 1 calc R U . . .
C25 C 0.09392(18) 0.74436(17) 0.06783(9) 0.0432(4) Uani 1 1 d . . . . .
H25A H 0.073698 0.786891 0.035144 0.065 Uiso 1 1 calc R U . . .
H25B H 0.057199 0.765464 0.103444 0.065 Uiso 1 1 calc R U . . .
H25C H 0.059063 0.665815 0.049794 0.065 Uiso 1 1 calc R U . . .
C26 C 0.29635(17) 0.73813(15) 0.03601(8) 0.0371(4) Uani 1 1 d . . . . .
H26A H 0.260740 0.660308 0.016279 0.056 Uiso 1 1 calc R U . . .
H26B H 0.387906 0.751752 0.051580 0.056 Uiso 1 1 calc R U . . .
H26C H 0.277959 0.783328 0.004557 0.056 Uiso 1 1 calc R U . . .
C27 C 0.46421(14) 1.06579(12) 0.29163(7) 0.0224(3) Uani 1 1 d . . . . .
H27 H 0.447308 1.000422 0.311856 0.027 Uiso 1 1 calc R U . . .
C28 C 0.40715(17) 1.15314(14) 0.32306(8) 0.0322(3) Uani 1 1 d . . . . .
H28A H 0.431107 1.221323 0.307748 0.048 Uiso 1 1 calc R U . . .
H28B H 0.438906 1.167064 0.369277 0.048 Uiso 1 1 calc R U . . .
H28C H 0.315010 1.126786 0.312222 0.048 Uiso 1 1 calc R U . . .
C29 C 0.60762(15) 1.11002(13) 0.30475(8) 0.0291(3) Uani 1 1 d . . . . .
H29A H 0.644645 1.052302 0.287417 0.044 Uiso 1 1 calc R U . . .
H29B H 0.643096 1.132772 0.350689 0.044 Uiso 1 1 calc R U . . .
H29C H 0.626780 1.173250 0.284521 0.044 Uiso 1 1 calc R U . . .
C30 C 0.10749(12) 0.36901(11) 0.33386(6) 0.0180(3) Uani 1 1 d . . . . .
C31 C 0.00488(13) 0.28046(12) 0.30456(7) 0.0198(3) Uani 1 1 d . . . . .
C32 C -0.00269(13) 0.17446(11) 0.31422(7) 0.0223(3) Uani 1 1 d . . . . .
C33 C 0.09034(14) 0.15301(11) 0.35808(7) 0.0225(3) Uani 1 1 d . . . . .
C34 C 0.18874(13) 0.23943(12) 0.39322(7) 0.0211(3) Uani 1 1 d . . . . .
C35 C 0.19546(12) 0.34276(11) 0.37980(6) 0.0188(3) Uani 1 1 d . . . . .
C36 C 0.02771(12) 0.50328(11) 0.25610(6) 0.0183(3) Uani 1 1 d . . . . .
C37 C 0.01310(13) 0.43364(12) 0.19809(7) 0.0212(3) Uani 1 1 d . . . . .
C38 C -0.06111(14) 0.44002(13) 0.14104(7) 0.0271(3) Uani 1 1 d . . . . .
C39 C -0.12863(15) 0.51913(14) 0.13959(8) 0.0308(3) Uani 1 1 d . . . . .
C40 C -0.11975(14) 0.58960(13) 0.19525(8) 0.0273(3) Uani 1 1 d . . . . .
C41 C -0.04317(13) 0.58047(12) 0.25121(7) 0.0206(3) Uani 1 1 d . . . . .
C42 C 0.13127(13) 0.57153(11) 0.38727(6) 0.0176(3) Uani 1 1 d . . . . .
C43 C 0.02165(13) 0.55698(11) 0.40957(7) 0.0192(3) Uani 1 1 d . . . . .
C44 C 0.01274(13) 0.60642(12) 0.46851(7) 0.0214(3) Uani 1 1 d . . . . .
C45 C 0.12037(14) 0.67195(12) 0.51087(7) 0.0222(3) Uani 1 1 d . . . . .
C46 C 0.23252(14) 0.68888(11) 0.49229(7) 0.0217(3) Uani 1 1 d . . . . .
C47 C 0.23571(13) 0.64036(11) 0.43177(7) 0.0195(3) Uani 1 1 d . . . . .
C48 C 0.69044(14) 0.95418(11) 0.43967(7) 0.0217(3) Uani 1 1 d . . . . .
C49 C 0.64941(14) 0.96434(11) 0.49497(7) 0.0222(3) Uani 1 1 d . . . . .
C50 C 0.72092(15) 1.03427(12) 0.55045(7) 0.0248(3) Uani 1 1 d . . . . .
C51 C 0.84118(15) 1.09308(12) 0.55211(7) 0.0245(3) Uani 1 1 d . . . . .
C52 C 0.88808(14) 1.08219(12) 0.49836(7) 0.0234(3) Uani 1 1 d . . . . .
C53 C 0.81086(14) 1.01465(12) 0.44348(7) 0.0230(3) Uani 1 1 d . . . . .
C54 C 0.58810(13) 0.78462(12) 0.19090(7) 0.0212(3) Uani 1 1 d . . . . .
H54A H 0.609227 0.712797 0.182636 0.025 Uiso 1 1 calc R U . . .
H54B H 0.536048 0.793408 0.150714 0.025 Uiso 1 1 calc R U . . .
C55 C 0.71070(15) 0.87547(13) 0.20931(8) 0.0300(3) Uani 1 1 d . . . . .
H55A H 0.761288 0.863860 0.178309 0.045 Uiso 1 1 calc R U . . .
H55B H 0.758466 0.873666 0.251619 0.045 Uiso 1 1 calc R U . . .
H55C H 0.690845 0.947047 0.209785 0.045 Uiso 1 1 calc R U . . .
B1 B 0.13290(14) 0.49522(12) 0.31917(7) 0.0166(3) Uani 1 1 d . . . . .
C1_1 C 0.7316(3) 1.0573(2) 0.09340(12) 0.0346(6) Uani 0.839(5) 1 d D . P B 3
C2_1 C 0.8578(3) 1.0598(3) 0.0971(2) 0.0409(8) Uani 0.839(5) 1 d D . P B 3
H2_1 H 0.920816 1.125268 0.117489 0.049 Uiso 0.839(5) 1 calc R U P B 3
C3_1 C 0.8930(3) 0.9674(3) 0.07139(15) 0.0508(7) Uani 0.839(5) 1 d D . P B 3
H3_1 H 0.979634 0.970456 0.073972 0.061 Uiso 0.839(5) 1 calc R U P B 3
C4_1 C 0.8022(3) 0.8709(3) 0.04196(18) 0.0489(8) Uani 0.839(5) 1 d D . P B 3
H4_1 H 0.826400 0.807781 0.024532 0.059 Uiso 0.839(5) 1 calc R U P B 3
C5_1 C 0.6763(4) 0.8674(4) 0.0382(3) 0.0431(11) Uani 0.839(5) 1 d D . P B 3
H5_1 H 0.613829 0.801171 0.018716 0.052 Uiso 0.839(5) 1 calc R U P B 3
C6_1 C 0.6407(3) 0.9602(4) 0.0628(3) 0.0380(7) Uani 0.839(5) 1 d D . P B 3
H6_1 H 0.553789 0.957645 0.058839 0.046 Uiso 0.839(5) 1 calc R U P B 3
C7_1 C 0.6922(2) 1.1556(2) 0.12303(11) 0.0427(6) Uani 0.839(5) 1 d . . P B 3
H7A_1 H 0.755881 1.222872 0.124800 0.064 Uiso 0.839(5) 1 calc R U P B 3
H7B_1 H 0.684323 1.149291 0.166144 0.064 Uiso 0.839(5) 1 calc R U P B 3
H7C_1 H 0.610801 1.158384 0.097374 0.064 Uiso 0.839(5) 1 calc R U P B 3
C1_2 C 0.8724(14) 1.0214(17) 0.0910(13) 0.057(6) Uani 0.161(5) 1 d D . P B 4
C2_2 C 0.8079(19) 0.9158(16) 0.0579(10) 0.065(5) Uani 0.161(5) 1 d D . P B 4
H2_2 H 0.852883 0.863015 0.046893 0.077 Uiso 0.161(5) 1 calc R U P B 4
C3_2 C 0.677(2) 0.889(2) 0.041(2) 0.062(7) Uani 0.161(5) 1 d D . P B 4
H3_2 H 0.632645 0.819232 0.015064 0.074 Uiso 0.161(5) 1 calc R U P B 4
C4_2 C 0.6105(16) 0.961(2) 0.062(2) 0.073(8) Uani 0.161(5) 1 d D . P B 4
H4_2 H 0.521153 0.939100 0.054081 0.087 Uiso 0.161(5) 1 calc R U P B 4
C5_2 C 0.6753(18) 1.0673(15) 0.0954(9) 0.060(5) Uani 0.161(5) 1 d D . P B 4
H5_2 H 0.630481 1.119361 0.107851 0.072 Uiso 0.161(5) 1 calc R U P B 4
C6_2 C 0.8048(18) 1.0951(14) 0.1097(8) 0.067(5) Uani 0.161(5) 1 d D . P B 4
H6_2 H 0.849279 1.166574 0.133088 0.080 Uiso 0.161(5) 1 calc R U P B 4
C7_2 C 1.0129(17) 1.066(2) 0.1114(14) 0.115(10) Uani 0.161(5) 1 d . . P B 4
H7A_2 H 1.050283 1.048684 0.075496 0.172 Uiso 0.161(5) 1 calc R U P B 4
H7B_2 H 1.047363 1.032823 0.146280 0.172 Uiso 0.161(5) 1 calc R U P B 4
H7C_2 H 1.032830 1.145995 0.125795 0.172 Uiso 0.161(5) 1 calc R U P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Zn Zn -1.5491 0.6778 '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
C48 Zn1 Si1 173.15(5) . . ?
N2 Si1 N1 99.83(5) . . ?
N2 Si1 C54 111.44(6) . . ?
N1 Si1 C54 110.36(6) . . ?
N2 Si1 Zn1 108.40(4) . . ?
N1 Si1 Zn1 107.44(4) . . ?
C54 Si1 Zn1 117.80(5) . . ?
C1 N1 C6 121.36(11) . . ?
C1 N1 Si1 116.51(9) . . ?
C6 N1 Si1 119.43(8) . . ?
C3 N2 C18 119.81(11) . . ?
C3 N2 Si1 115.60(9) . . ?
C18 N2 Si1 123.47(9) . . ?
N1 C1 C2 119.38(12) . . ?
N1 C1 C4 120.21(12) . . ?
C2 C1 C4 120.39(11) . . ?
C3 C2 C1 126.61(12) . . ?
C3 C2 H2 116.7 . . ?
C1 C2 H2 116.7 . . ?
N2 C3 C2 121.27(12) . . ?
N2 C3 C5 119.52(12) . . ?
C2 C3 C5 119.19(12) . . ?
C1 C4 B1 119.65(11) . . ?
C1 C4 H4A 107.4 . . ?
B1 C4 H4A 107.4 . . ?
C1 C4 H4B 107.4 . . ?
B1 C4 H4B 107.4 . . ?
H4A C4 H4B 106.9 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.73(13) . . ?
C11 C6 N1 118.95(12) . . ?
C7 C6 N1 119.23(12) . . ?
C8 C7 C6 117.90(13) . . ?
C8 C7 C12 119.34(13) . . ?
C6 C7 C12 122.74(13) . . ?
C9 C8 C7 121.32(14) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.91(14) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 121.39(14) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 117.71(13) . . ?
C10 C11 C15 118.04(13) . . ?
C6 C11 C15 124.16(12) . . ?
C13' C12 C7 114.3(3) . . ?
C13 C12 C7 114.9(8) . . ?
C13' C12 C14' 115.0(8) . . ?
C7 C12 C14' 111.1(8) . . ?
C13 C12 C14 105.2(7) . . ?
C7 C12 C14 107.0(4) . . ?
C13 C12 H12 109.8 . . ?
C7 C12 H12 109.8 . . ?
C14 C12 H12 109.8 . . ?
C13' C12 H12' 105.1 . . ?
C7 C12 H12' 105.1 . . ?
C14' C12 H12' 105.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C11 C15 C17 112.91(12) . . ?
C11 C15 C16 109.22(11) . . ?
C17 C15 C16 109.87(12) . . ?
C11 C15 H15 108.2 . . ?
C17 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.93(13) . . ?
C19 C18 N2 118.69(12) . . ?
C23 C18 N2 119.34(12) . . ?
C20 C19 C18 117.91(14) . . ?
C20 C19 C24 119.37(14) . . ?
C18 C19 C24 122.71(13) . . ?
C21 C20 C19 120.97(15) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.25(15) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.33(15) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 117.60(14) . . ?
C22 C23 C27 118.58(13) . . ?
C18 C23 C27 123.80(13) . . ?
C19 C24 C26 110.98(14) . . ?
C19 C24 C25 111.43(15) . . ?
C26 C24 C25 109.88(14) . . ?
C19 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 111.63(12) . . ?
C23 C27 C28 111.97(13) . . ?
C29 C27 C28 109.54(12) . . ?
C23 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 112.82(12) . . ?
C31 C30 B1 127.42(12) . . ?
C35 C30 B1 119.76(11) . . ?
F1 C31 C32 114.76(12) . . ?
F1 C31 C30 121.33(12) . . ?
C32 C31 C30 123.91(13) . . ?
F2 C32 C33 119.74(13) . . ?
F2 C32 C31 120.18(13) . . ?
C33 C32 C31 120.08(13) . . ?
F3 C33 C32 120.83(13) . . ?
F3 C33 C34 120.48(13) . . ?
C32 C33 C34 118.68(13) . . ?
F4 C34 C35 121.16(13) . . ?
F4 C34 C33 119.73(13) . . ?
C35 C34 C33 119.08(13) . . ?
F5 C35 C34 115.33(12) . . ?
F5 C35 C30 119.71(12) . . ?
C34 C35 C30 124.96(13) . . ?
C41 C36 C37 112.71(12) . . ?
C41 C36 B1 127.53(12) . . ?
C37 C36 B1 119.45(12) . . ?
F6 C37 C38 114.97(13) . . ?
F6 C37 C36 120.15(12) . . ?
C38 C37 C36 124.88(14) . . ?
F7 C38 C39 120.23(14) . . ?
F7 C38 C37 120.44(14) . . ?
C39 C38 C37 119.33(14) . . ?
F8 C39 C40 120.69(15) . . ?
F8 C39 C38 120.52(15) . . ?
C40 C39 C38 118.79(14) . . ?
F9 C40 C39 119.97(14) . . ?
F9 C40 C41 120.31(14) . . ?
C39 C40 C41 119.71(14) . . ?
F10 C41 C40 114.63(13) . . ?
F10 C41 C36 120.77(12) . . ?
C40 C41 C36 124.57(14) . . ?
C47 C42 C43 112.87(12) . . ?
C47 C42 B1 126.29(12) . . ?
C43 C42 B1 120.07(12) . . ?
F11 C43 C44 116.10(12) . . ?
F11 C43 C42 118.68(12) . . ?
C44 C43 C42 125.22(13) . . ?
F12 C44 C45 119.51(13) . . ?
F12 C44 C43 121.53(13) . . ?
C45 C44 C43 118.95(13) . . ?
F13 C45 C46 120.58(13) . . ?
F13 C45 C44 120.51(13) . . ?
C46 C45 C44 118.91(13) . . ?
F14 C46 C45 119.64(13) . . ?
F14 C46 C47 120.44(13) . . ?
C45 C46 C47 119.91(13) . . ?
F15 C47 C46 114.89(12) . . ?
F15 C47 C42 121.04(12) . . ?
C46 C47 C42 124.07(13) . . ?
C49 C48 C53 116.10(13) . . ?
C49 C48 Zn1 126.56(11) . . ?
C53 C48 Zn1 117.27(11) . . ?
F16 C49 C48 119.80(13) . . ?
F16 C49 C50 117.61(13) . . ?
C48 C49 C50 122.58(14) . . ?
F17 C50 C49 121.35(14) . . ?
F17 C50 C51 119.38(13) . . ?
C49 C50 C51 119.26(14) . . ?
F18 C51 C52 119.66(14) . . ?
F18 C51 C50 120.27(14) . . ?
C52 C51 C50 120.07(13) . . ?
F19 C52 C53 121.69(14) . . ?
F19 C52 C51 120.00(13) . . ?
C53 C52 C51 118.31(14) . . ?
F20 C53 C52 117.71(13) . . ?
F20 C53 C48 118.71(13) . . ?
C52 C53 C48 123.57(14) . . ?
C55 C54 Si1 115.14(10) . . ?
C55 C54 H54A 108.5 . . ?
Si1 C54 H54A 108.5 . . ?
C55 C54 H54B 108.5 . . ?
Si1 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C36 B1 C42 115.40(11) . . ?
C36 B1 C30 111.52(11) . . ?
C42 B1 C30 102.99(10) . . ?
C36 B1 C4 104.93(10) . . ?
C42 B1 C4 114.76(11) . . ?
C30 B1 C4 107.11(10) . . ?
C2_1 C1_1 C6_1 118.6(3) . . ?
C2_1 C1_1 C7_1 121.3(3) . . ?
C6_1 C1_1 C7_1 120.1(3) . . ?
C1_1 C2_1 C3_1 120.7(3) . . ?
C1_1 C2_1 H2_1 119.7 . . ?
C3_1 C2_1 H2_1 119.7 . . ?
C4_1 C3_1 C2_1 120.4(3) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C5_1 C4_1 C3_1 119.4(3) . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C4_1 C5_1 C6_1 120.3(3) . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C5_1 C6_1 C1_1 120.6(3) . . ?
C5_1 C6_1 H6_1 119.7 . . ?
C1_1 C6_1 H6_1 119.7 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_2 C1_2 C2_2 119.5(10) . . ?
C6_2 C1_2 C7_2 114.0(19) . . ?
C2_2 C1_2 C7_2 126.5(19) . . ?
C3_2 C2_2 C1_2 119.1(10) . . ?
C3_2 C2_2 H2_2 120.4 . . ?
C1_2 C2_2 H2_2 120.4 . . ?
C4_2 C3_2 C2_2 120.8(11) . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C3_2 C4_2 C5_2 119.7(10) . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C6_2 C5_2 C4_2 118.9(10) . . ?
C6_2 C5_2 H5_2 120.6 . . ?
C4_2 C5_2 H5_2 120.6 . . ?
C5_2 C6_2 C1_2 121.6(10) . . ?
C5_2 C6_2 H6_2 119.2 . . ?
C1_2 C6_2 H6_2 119.2 . . ?
C1_2 C7_2 H7A_2 109.5 . . ?
C1_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
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
Zn1 C48 1.9441(14) . ?
Zn1 Si1 2.3508(5) . ?
Si1 N2 1.7830(12) . ?
Si1 N1 1.7919(12) . ?
Si1 C54 1.8644(14) . ?
F1 C31 1.3515(16) . ?
F2 C32 1.3467(16) . ?
F3 C33 1.3411(16) . ?
F4 C34 1.3431(16) . ?
F5 C35 1.3560(15) . ?
F6 C37 1.3570(16) . ?
F7 C38 1.3480(18) . ?
F8 C39 1.3441(17) . ?
F9 C40 1.3433(18) . ?
F10 C41 1.3551(16) . ?
F11 C43 1.3555(16) . ?
F12 C44 1.3463(16) . ?
F13 C45 1.3448(16) . ?
F14 C46 1.3422(16) . ?
F15 C47 1.3554(15) . ?
F16 C49 1.3495(17) . ?
F17 C50 1.3484(17) . ?
F18 C51 1.3355(17) . ?
F19 C52 1.3447(17) . ?
F20 C53 1.3568(17) . ?
N1 C1 1.3585(17) . ?
N1 C6 1.4646(17) . ?
N2 C3 1.3550(17) . ?
N2 C18 1.4582(17) . ?
C1 C2 1.4128(18) . ?
C1 C4 1.5048(18) . ?
C2 C3 1.3944(19) . ?
C2 H2 0.9500 . ?
C3 C5 1.4988(19) . ?
C4 B1 1.6650(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.4034(19) . ?
C6 C7 1.4051(19) . ?
C7 C8 1.399(2) . ?
C7 C12 1.520(2) . ?
C8 C9 1.379(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.5240(19) . ?
C12 C13' 1.498(5) . ?
C12 C13 1.500(10) . ?
C12 C14' 1.538(9) . ?
C12 C14 1.587(8) . ?
C12 H12 1.0000 . ?
C12 H12' 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15 C17 1.534(2) . ?
C15 C16 1.5391(19) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.400(2) . ?
C18 C23 1.409(2) . ?
C19 C20 1.398(2) . ?
C19 C24 1.523(2) . ?
C20 C21 1.382(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.522(2) . ?
C24 C26 1.527(2) . ?
C24 C25 1.537(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.533(2) . ?
C27 C28 1.535(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.3918(19) . ?
C30 C35 1.3919(19) . ?
C30 B1 1.660(2) . ?
C31 C32 1.383(2) . ?
C32 C33 1.371(2) . ?
C33 C34 1.381(2) . ?
C34 C35 1.3783(19) . ?
C36 C41 1.3881(19) . ?
C36 C37 1.3949(19) . ?
C36 B1 1.658(2) . ?
C37 C38 1.380(2) . ?
C38 C39 1.379(2) . ?
C39 C40 1.374(2) . ?
C40 C41 1.385(2) . ?
C42 C47 1.3918(19) . ?
C42 C43 1.3930(19) . ?
C42 B1 1.659(2) . ?
C43 C44 1.381(2) . ?
C44 C45 1.379(2) . ?
C45 C46 1.377(2) . ?
C46 C47 1.387(2) . ?
C48 C49 1.377(2) . ?
C48 C53 1.380(2) . ?
C49 C50 1.377(2) . ?
C50 C51 1.382(2) . ?
C51 C52 1.382(2) . ?
C52 C53 1.376(2) . ?
C54 C55 1.5303(19) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C1_1 C2_1 1.389(4) . ?
C1_1 C6_1 1.398(4) . ?
C1_1 C7_1 1.509(3) . ?
C2_1 C3_1 1.391(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.387(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.383(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.391(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C1_2 C6_2 1.386(12) . ?
C1_2 C2_2 1.392(12) . ?
C1_2 C7_2 1.50(2) . ?
C2_2 C3_2 1.386(12) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.384(12) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.398(12) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.373(12) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
