#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:12:45 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566525.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_1566525
loop_
_publ_author_name
'Weinert, Hanns Micha'
'Wölper, Christoph'
'Schulz, Stephan'
_publ_section_title
;
 Synthesis of Distibiranes and Azadistibiranes by Cycloaddition Reactions
 of Distibenes with Diazomethanes and Azides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00314G
_journal_year                    2022
_chemical_formula_sum            'C66 H102 Ga2 N4 O2 Sb2 Si'
_chemical_formula_weight         1394.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.078(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   59.557(6)
_cell_length_b                   11.8135(12)
_cell_length_c                   21.011(2)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.65
_cell_measurement_theta_min      2.63
_cell_volume                     14053(2)
_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 0.970
_diffrn_measured_fraction_theta_max 0.920
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       80
_diffrn_reflns_limit_h_min       -84
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            151709
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         0.719
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 TWINABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.429
_exptl_crystal_size_min          0.344
_refine_diff_density_max         2.377
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         25033
_refine_ls_number_restraints     889
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0755
_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)+293.6031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20170
_reflns_number_total             25033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00314g2.cif
_cod_data_source_block           mw_099_tw5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        14053(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1566525
_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   0.536
_shelx_estimated_absorpt_t_max   0.613
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.39150(2) 0.80615(4) 0.51634(3) 0.03012(13) Uani 1 1 d . . . . .
Sb2 Sb 0.35759(2) 0.67031(4) 0.42764(3) 0.02465(12) Uani 1 1 d . . . . .
Ga1 Ga 0.42671(2) 0.73065(7) 0.47817(4) 0.02492(18) Uani 1 1 d . . . . .
Ga2 Ga 0.31804(2) 0.75653(7) 0.43671(4) 0.02108(17) Uani 1 1 d . . . . .
Si1 Si 0.37372(5) 0.5853(2) 0.60522(12) 0.0380(6) Uani 1 1 d . . . . .
O1 O 0.41886(14) 0.5938(5) 0.4393(3) 0.0453(17) Uani 1 1 d . . . . .
O2 O 0.30927(10) 0.7397(5) 0.5120(3) 0.0326(13) Uani 1 1 d . . . . .
N1 N 0.43958(12) 0.8257(6) 0.4206(3) 0.0303(15) Uani 1 1 d . . . . .
N2 N 0.45736(13) 0.7113(7) 0.5494(3) 0.0384(18) Uani 1 1 d . . . . .
N3 N 0.30832(11) 0.9121(6) 0.4072(3) 0.0250(13) Uani 1 1 d . . . . .
N4 N 0.29180(11) 0.6836(6) 0.3654(3) 0.0273(14) Uani 1 1 d . . . . .
C1 C 0.46197(16) 0.8186(8) 0.4235(5) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.47881(17) 0.7596(11) 0.4740(6) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.493362 0.745580 0.465704 0.073 Uiso 1 1 calc R U . . .
C3 C 0.47737(17) 0.7196(11) 0.5331(5) 0.054(3) Uani 1 1 d . . . . .
C4 C 0.47063(19) 0.8755(12) 0.3708(6) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.487888 0.870303 0.383791 0.094 Uiso 1 1 calc R U . . .
H4B H 0.465905 0.955348 0.366907 0.094 Uiso 1 1 calc R U . . .
H4C H 0.463702 0.837785 0.327594 0.094 Uiso 1 1 calc R U . . .
C5 C 0.50071(19) 0.6842(18) 0.5853(7) 0.112(7) Uani 1 1 d . . . . .
H5A H 0.513151 0.738089 0.584688 0.168 Uiso 1 1 calc R U . . .
H5B H 0.505137 0.608295 0.574589 0.168 Uiso 1 1 calc R U . . .
H5C H 0.498728 0.683550 0.629884 0.168 Uiso 1 1 calc R U . . .
C6 C 0.42510(15) 0.9069(7) 0.3739(4) 0.0333(19) Uani 1 1 d . . . . .
C7 C 0.41401(16) 0.8768(8) 0.3071(4) 0.0364(19) Uani 1 1 d . . . . .
C8 C 0.40174(17) 0.9613(9) 0.2638(5) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.394004 0.942832 0.218261 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4005(2) 1.0710(10) 0.2851(5) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.392688 1.127757 0.254072 0.062 Uiso 1 1 calc R U . . .
C10 C 0.41061(18) 1.0972(8) 0.3516(6) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.408959 1.171573 0.366691 0.059 Uiso 1 1 calc R U . . .
C11 C 0.42322(17) 1.0170(8) 0.3972(5) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.41449(18) 0.7571(8) 0.2821(5) 0.040(2) Uani 1 1 d . . . . .
H12 H 0.426628 0.713788 0.317366 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4212(3) 0.7519(11) 0.2178(6) 0.065(3) Uani 1 1 d . . . . .
H13A H 0.409498 0.793808 0.182450 0.097 Uiso 1 1 calc R U . . .
H13B H 0.421501 0.672769 0.204129 0.097 Uiso 1 1 calc R U . . .
H13C H 0.436812 0.785761 0.225542 0.097 Uiso 1 1 calc R U . . .
C14 C 0.3907(2) 0.7013(9) 0.2722(5) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.378448 0.743045 0.238363 0.077 Uiso 1 1 calc R U . . .
H14B H 0.387067 0.701726 0.314664 0.077 Uiso 1 1 calc R U . . .
H14C H 0.391207 0.622957 0.257351 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4346(2) 1.0498(9) 0.4707(6) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.439391 0.978723 0.497272 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4569(2) 1.1200(13) 0.4780(9) 0.103(6) Uani 1 1 d . . . . .
H16A H 0.468362 1.074335 0.464187 0.154 Uiso 1 1 calc R U . . .
H16B H 0.463891 1.142891 0.524835 0.154 Uiso 1 1 calc R U . . .
H16C H 0.452819 1.187473 0.449651 0.154 Uiso 1 1 calc R U . . .
C17 C 0.4182(3) 1.1143(9) 0.4992(6) 0.070(4) Uani 1 1 d . . . . .
H17A H 0.413568 1.185355 0.474511 0.105 Uiso 1 1 calc R U . . .
H17B H 0.426174 1.130858 0.546499 0.105 Uiso 1 1 calc R U . . .
H17C H 0.404050 1.068624 0.495052 0.105 Uiso 1 1 calc R U . . .
C18 C 0.45902(14) 0.6802(9) 0.6170(4) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.46184(17) 0.5676(9) 0.6375(4) 0.046(2) Uani 1 1 d D . . . .
C20 C 0.46363(19) 0.5434(11) 0.7049(5) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.465679 0.467255 0.720087 0.062 Uiso 1 1 calc R U . . .
C21 C 0.46250(19) 0.6260(12) 0.7478(5) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.463871 0.607811 0.792904 0.070 Uiso 1 1 calc R U . . .
C22 C 0.4593(2) 0.7381(11) 0.7264(5) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.458475 0.795770 0.757146 0.065 Uiso 1 1 calc R U . . .
C23 C 0.45735(18) 0.7668(10) 0.6610(5) 0.049(3) Uani 1 1 d . . . . .
C24' C 0.4650(7) 0.4788(18) 0.5893(13) 0.058(3) Uani 0.4 1 d D U P A 4
H24' H 0.466404 0.515137 0.547695 0.070 Uiso 0.4 1 calc R U P A 4
C25' C 0.4435(5) 0.401(3) 0.5725(19) 0.058(3) Uani 0.4 1 d D U P A 4
H25A H 0.429207 0.444427 0.551247 0.088 Uiso 0.4 1 calc R U P A 4
H25B H 0.442377 0.365692 0.613647 0.088 Uiso 0.4 1 calc R U P A 4
H25C H 0.445273 0.341244 0.541685 0.088 Uiso 0.4 1 calc R U P A 4
C26' C 0.4877(5) 0.415(2) 0.6257(15) 0.058(3) Uani 0.4 1 d D U P A 4
H26A H 0.491745 0.363604 0.594351 0.088 Uiso 0.4 1 calc R U P A 4
H26B H 0.485289 0.371342 0.662699 0.088 Uiso 0.4 1 calc R U P A 4
H26C H 0.500553 0.469350 0.643367 0.088 Uiso 0.4 1 calc R U P A 4
C24 C 0.4607(4) 0.4636(12) 0.5930(10) 0.058(3) Uani 0.6 1 d D U P A 3
H24 H 0.464350 0.491588 0.552316 0.070 Uiso 0.6 1 calc R U P A 3
C25 C 0.4356(4) 0.4127(18) 0.5675(13) 0.058(3) Uani 0.6 1 d D U P A 3
H25D H 0.424106 0.473560 0.551151 0.088 Uiso 0.6 1 calc R U P A 3
H25E H 0.432161 0.372733 0.604242 0.088 Uiso 0.6 1 calc R U P A 3
H25F H 0.434731 0.359503 0.531016 0.088 Uiso 0.6 1 calc R U P A 3
C26 C 0.4783(4) 0.3673(15) 0.6215(10) 0.058(3) Uani 0.6 1 d D U P A 3
H26D H 0.479516 0.318822 0.584799 0.088 Uiso 0.6 1 calc R U P A 3
H26E H 0.472777 0.322206 0.652818 0.088 Uiso 0.6 1 calc R U P A 3
H26F H 0.493853 0.399308 0.644961 0.088 Uiso 0.6 1 calc R U P A 3
C27 C 0.4526(8) 0.902(4) 0.638(3) 0.056(9) Uani 0.44(8) 1 d D U P B 1
H27 H 0.445650 0.904144 0.588254 0.067 Uiso 0.44(8) 1 calc R U P B 1
C28 C 0.4758(9) 0.969(5) 0.657(4) 0.087(14) Uani 0.44(8) 1 d D U P B 1
H28A H 0.483533 0.956643 0.622222 0.131 Uiso 0.44(8) 1 calc R U P B 1
H28B H 0.486168 0.942508 0.699958 0.131 Uiso 0.44(8) 1 calc R U P B 1
H28C H 0.472471 1.049495 0.659262 0.131 Uiso 0.44(8) 1 calc R U P B 1
C29 C 0.4350(12) 0.959(5) 0.668(3) 0.080(12) Uani 0.44(8) 1 d D U P B 1
H29A H 0.429535 1.030269 0.644272 0.120 Uiso 0.44(8) 1 calc R U P B 1
H29B H 0.442660 0.973996 0.715395 0.120 Uiso 0.44(8) 1 calc R U P B 1
H29C H 0.421432 0.908539 0.662447 0.120 Uiso 0.44(8) 1 calc R U P B 1
C27' C 0.4567(6) 0.879(3) 0.640(2) 0.046(8) Uani 0.56(8) 1 d D U P B 2
H27' H 0.446382 0.880113 0.592399 0.056 Uiso 0.56(8) 1 calc R U P B 2
C28' C 0.4807(6) 0.925(5) 0.639(2) 0.077(10) Uani 0.56(8) 1 d D U P B 2
H28D H 0.486014 0.882918 0.606432 0.116 Uiso 0.56(8) 1 calc R U P B 2
H28E H 0.492297 0.915969 0.683858 0.116 Uiso 0.56(8) 1 calc R U P B 2
H28F H 0.479240 1.005473 0.627306 0.116 Uiso 0.56(8) 1 calc R U P B 2
C29' C 0.4453(9) 0.962(3) 0.6770(16) 0.062(9) Uani 0.56(8) 1 d D U P B 2
H29D H 0.443877 1.036508 0.655796 0.093 Uiso 0.56(8) 1 calc R U P B 2
H29E H 0.455171 0.967715 0.723861 0.093 Uiso 0.56(8) 1 calc R U P B 2
H29F H 0.429600 0.934121 0.674975 0.093 Uiso 0.56(8) 1 calc R U P B 2
C30 C 0.28546(15) 0.9341(7) 0.3784(4) 0.0293(17) Uani 1 1 d . . . . .
C31 C 0.26833(13) 0.8521(7) 0.3513(4) 0.0304(18) Uani 1 1 d . . . . .
H31 H 0.252379 0.876966 0.338371 0.037 Uiso 1 1 calc R U . . .
C32 C 0.27191(14) 0.7364(8) 0.3408(4) 0.0312(18) Uani 1 1 d . . . . .
C33 C 0.27748(17) 1.0567(8) 0.3721(5) 0.044(2) Uani 1 1 d . . . . .
H33A H 0.283082 1.094676 0.338386 0.066 Uiso 1 1 calc R U . . .
H33B H 0.284017 1.094741 0.415334 0.066 Uiso 1 1 calc R U . . .
H33C H 0.260195 1.059755 0.358410 0.066 Uiso 1 1 calc R U . . .
C34 C 0.25016(15) 0.6735(9) 0.2992(5) 0.044(2) Uani 1 1 d . . . . .
H34A H 0.240630 0.723331 0.263781 0.066 Uiso 1 1 calc R U . . .
H34B H 0.240803 0.649750 0.327884 0.066 Uiso 1 1 calc R U . . .
H34C H 0.254949 0.606627 0.279003 0.066 Uiso 1 1 calc R U . . .
C35 C 0.32523(14) 1.0033(7) 0.4151(4) 0.0259(16) Uani 1 1 d . . . . .
C36 C 0.33350(17) 1.0615(7) 0.4763(4) 0.038(2) Uani 1 1 d . . . . .
C37 C 0.3489(2) 1.1522(9) 0.4794(5) 0.054(3) Uani 1 1 d . . . . .
H37 H 0.354691 1.192814 0.520289 0.065 Uiso 1 1 calc R U . . .
C38 C 0.3558(2) 1.1847(9) 0.4263(6) 0.058(3) Uani 1 1 d . . . . .
H38 H 0.365843 1.248554 0.429769 0.070 Uiso 1 1 calc R U . . .
C39 C 0.34822(17) 1.1243(8) 0.3674(5) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.353515 1.144540 0.330670 0.052 Uiso 1 1 calc R U . . .
C40 C 0.33266(14) 1.0331(7) 0.3615(4) 0.0287(17) Uani 1 1 d . . . . .
C41 C 0.3263(2) 1.0311(8) 0.5371(4) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.316426 0.961049 0.526854 0.057 Uiso 1 1 calc R U . . .
C42 C 0.3123(2) 1.1235(13) 0.5570(6) 0.071(4) Uani 1 1 d . . . . .
H42A H 0.321357 1.194094 0.564595 0.107 Uiso 1 1 calc R U . . .
H42B H 0.308944 1.101610 0.598158 0.107 Uiso 1 1 calc R U . . .
H42C H 0.297338 1.134837 0.521059 0.107 Uiso 1 1 calc R U . . .
C43 C 0.3485(3) 1.0063(12) 0.5968(5) 0.072(4) Uani 1 1 d . . . . .
H43A H 0.358268 0.949888 0.583620 0.108 Uiso 1 1 calc R U . . .
H43B H 0.343724 0.977029 0.634330 0.108 Uiso 1 1 calc R U . . .
H43C H 0.357566 1.076211 0.610445 0.108 Uiso 1 1 calc R U . . .
C44 C 0.32438(16) 0.9689(8) 0.2960(4) 0.0359(19) Uani 1 1 d . . . . .
H44 H 0.313608 0.906994 0.301103 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3107(3) 1.0430(13) 0.2372(5) 0.082(5) Uani 1 1 d . . . . .
H45A H 0.321132 1.102499 0.229889 0.123 Uiso 1 1 calc R U . . .
H45B H 0.297233 1.077712 0.247075 0.123 Uiso 1 1 calc R U . . .
H45C H 0.305028 0.996415 0.196738 0.123 Uiso 1 1 calc R U . . .
C46 C 0.3445(2) 0.9148(11) 0.2763(5) 0.061(3) Uani 1 1 d . . . . .
H46A H 0.338114 0.876023 0.233243 0.091 Uiso 1 1 calc R U . . .
H46B H 0.352756 0.860057 0.310653 0.091 Uiso 1 1 calc R U . . .
H46C H 0.355607 0.973674 0.272398 0.091 Uiso 1 1 calc R U . . .
C47 C 0.2935(9) 0.5656(18) 0.348(2) 0.040(3) Uani 0.61(3) 1 d D U P C 5
C48 C 0.2891(5) 0.483(2) 0.3904(12) 0.044(5) Uani 0.61(3) 1 d D U P C 5
C49 C 0.2926(5) 0.3692(19) 0.3781(13) 0.058(5) Uani 0.61(3) 1 d D U P C 5
H49 H 0.287939 0.311886 0.403052 0.069 Uiso 0.61(3) 1 calc R U P C 5
C50 C 0.3030(5) 0.3396(17) 0.3297(13) 0.063(5) Uani 0.61(3) 1 d D U P C 5
H50 H 0.306005 0.262260 0.323103 0.076 Uiso 0.61(3) 1 calc R U P C 5
C51 C 0.3090(4) 0.4229(19) 0.2904(12) 0.054(5) Uani 0.61(3) 1 d D U P C 5
H51 H 0.315508 0.401961 0.256182 0.065 Uiso 0.61(3) 1 calc R U P C 5
C52 C 0.3054(5) 0.5368(18) 0.3018(14) 0.045(5) Uani 0.61(3) 1 d D U P C 5
C53 C 0.2760(4) 0.5057(19) 0.4406(10) 0.063(3) Uani 0.61(3) 1 d D U P C 5
H53 H 0.270480 0.586183 0.436634 0.075 Uiso 0.61(3) 1 calc R U P C 5
C54 C 0.2543(4) 0.4258(18) 0.4220(11) 0.063(3) Uani 0.61(3) 1 d D U P C 5
H54A H 0.244502 0.441129 0.375941 0.094 Uiso 0.61(3) 1 calc R U P C 5
H54B H 0.245098 0.438687 0.452603 0.094 Uiso 0.61(3) 1 calc R U P C 5
H54C H 0.259741 0.347032 0.425623 0.094 Uiso 0.61(3) 1 calc R U P C 5
C55 C 0.2914(4) 0.482(2) 0.5131(10) 0.063(3) Uani 0.61(3) 1 d D U P C 5
H55A H 0.288315 0.405309 0.525917 0.094 Uiso 0.61(3) 1 calc R U P C 5
H55B H 0.287719 0.536955 0.543282 0.094 Uiso 0.61(3) 1 calc R U P C 5
H55C H 0.308149 0.488782 0.516118 0.094 Uiso 0.61(3) 1 calc R U P C 5
C56 C 0.3097(5) 0.631(2) 0.2583(11) 0.048(6) Uani 0.61(3) 1 d D U P C 5
H56 H 0.314677 0.699635 0.287327 0.058 Uiso 0.61(3) 1 calc R U P C 5
C57 C 0.2890(5) 0.666(3) 0.1970(15) 0.065(8) Uani 0.61(3) 1 d D U P C 5
H57A H 0.293909 0.729339 0.173973 0.097 Uiso 0.61(3) 1 calc R U P C 5
H57B H 0.275635 0.690342 0.211715 0.097 Uiso 0.61(3) 1 calc R U P C 5
H57C H 0.284241 0.602053 0.166374 0.097 Uiso 0.61(3) 1 calc R U P C 5
C58 C 0.3306(5) 0.596(3) 0.2346(16) 0.061(8) Uani 0.61(3) 1 d D U P C 5
H58A H 0.326421 0.528144 0.206818 0.091 Uiso 0.61(3) 1 calc R U P C 5
H58B H 0.344375 0.580561 0.273527 0.091 Uiso 0.61(3) 1 calc R U P C 5
H58C H 0.334345 0.657809 0.208273 0.091 Uiso 0.61(3) 1 calc R U P C 5
C47' C 0.2957(15) 0.572(3) 0.347(3) 0.040(3) Uani 0.39(3) 1 d D U P C 6
C48' C 0.2871(8) 0.477(3) 0.3732(18) 0.044(6) Uani 0.39(3) 1 d D U P C 6
C49' C 0.2919(8) 0.369(3) 0.3530(18) 0.057(7) Uani 0.39(3) 1 d D U P C 6
H49' H 0.288820 0.303914 0.375483 0.069 Uiso 0.39(3) 1 calc R U P C 6
C50' C 0.3011(8) 0.357(2) 0.2999(19) 0.065(7) Uani 0.39(3) 1 d D U P C 6
H50' H 0.304388 0.284068 0.286603 0.078 Uiso 0.39(3) 1 calc R U P C 6
C51' C 0.3055(7) 0.452(3) 0.2662(18) 0.056(7) Uani 0.39(3) 1 d D U P C 6
H51' H 0.310613 0.443539 0.227810 0.067 Uiso 0.39(3) 1 calc R U P C 6
C52' C 0.3025(9) 0.561(3) 0.289(2) 0.048(7) Uani 0.39(3) 1 d D U P C 6
C56' C 0.3126(9) 0.652(4) 0.255(2) 0.056(9) Uani 0.39(3) 1 d D U P C 6
H56' H 0.320221 0.710427 0.289352 0.067 Uiso 0.39(3) 1 calc R U P C 6
C55' C 0.2941(5) 0.442(3) 0.5018(18) 0.063(3) Uani 0.39(3) 1 d D U P C 6
H55D H 0.284976 0.437136 0.533343 0.094 Uiso 0.39(3) 1 calc R U P C 6
H55E H 0.307318 0.494653 0.519365 0.094 Uiso 0.39(3) 1 calc R U P C 6
H55F H 0.300225 0.367040 0.496161 0.094 Uiso 0.39(3) 1 calc R U P C 6
C54' C 0.2520(5) 0.463(3) 0.4282(19) 0.063(3) Uani 0.39(3) 1 d D U P C 6
H54D H 0.242197 0.468936 0.381262 0.094 Uiso 0.39(3) 1 calc R U P C 6
H54E H 0.246784 0.519026 0.454978 0.094 Uiso 0.39(3) 1 calc R U P C 6
H54F H 0.250496 0.386854 0.444877 0.094 Uiso 0.39(3) 1 calc R U P C 6
C53' C 0.2780(5) 0.485(3) 0.4335(15) 0.063(3) Uani 0.39(3) 1 d D U P C 6
H53' H 0.278973 0.568978 0.441501 0.075 Uiso 0.39(3) 1 calc R U P C 6
C57' C 0.2897(8) 0.703(4) 0.208(2) 0.055(9) Uani 0.39(3) 1 d D U P C 6
H57D H 0.293573 0.752651 0.175218 0.082 Uiso 0.39(3) 1 calc R U P C 6
H57E H 0.281684 0.746687 0.233782 0.082 Uiso 0.39(3) 1 calc R U P C 6
H57F H 0.279344 0.641841 0.183907 0.082 Uiso 0.39(3) 1 calc R U P C 6
C58' C 0.3296(9) 0.626(7) 0.215(3) 0.078(15) Uani 0.39(3) 1 d D U P C 6
H58D H 0.320481 0.610359 0.168035 0.118 Uiso 0.39(3) 1 calc R U P C 6
H58E H 0.339221 0.559559 0.233871 0.118 Uiso 0.39(3) 1 calc R U P C 6
H58F H 0.339943 0.691169 0.216567 0.118 Uiso 0.39(3) 1 calc R U P C 6
C59 C 0.4316(3) 0.5273(10) 0.4091(6) 0.080(5) Uani 1 1 d . . . . .
H59A H 0.446465 0.503460 0.442896 0.096 Uiso 1 1 calc R U . . .
H59B H 0.435705 0.572247 0.374510 0.096 Uiso 1 1 calc R U . . .
C60 C 0.4181(4) 0.4256(10) 0.3775(7) 0.113(8) Uani 1 1 d . . . . .
H60A H 0.405031 0.448225 0.338196 0.169 Uiso 1 1 calc R U . . .
H60B H 0.411763 0.387583 0.409767 0.169 Uiso 1 1 calc R U . . .
H60C H 0.428557 0.373635 0.363776 0.169 Uiso 1 1 calc R U . . .
C61 C 0.28794(17) 0.7755(10) 0.5193(4) 0.044(2) Uani 1 1 d . . . . .
H61A H 0.274848 0.733642 0.487218 0.053 Uiso 1 1 calc R U . . .
H61B H 0.285752 0.856978 0.507985 0.053 Uiso 1 1 calc R U . . .
C62 C 0.2867(3) 0.7582(16) 0.5876(6) 0.090(5) Uani 1 1 d . . . . .
H62A H 0.271334 0.784312 0.589887 0.135 Uiso 1 1 calc R U . . .
H62B H 0.299319 0.801157 0.619503 0.135 Uiso 1 1 calc R U . . .
H62C H 0.288560 0.677476 0.598855 0.135 Uiso 1 1 calc R U . . .
C63 C 0.38007(15) 0.6314(7) 0.5297(4) 0.0309(17) Uani 1 1 d . . . . .
H63 H 0.392796 0.580175 0.524807 0.037 Uiso 1 1 calc R U . . .
C64 C 0.40204(18) 0.5827(9) 0.6741(5) 0.048(3) Uani 1 1 d . . . . .
H64A H 0.412946 0.530026 0.662864 0.072 Uiso 1 1 calc R U . . .
H64B H 0.399221 0.558016 0.715491 0.072 Uiso 1 1 calc R U . . .
H64C H 0.408947 0.658791 0.680409 0.072 Uiso 1 1 calc R U . . .
C65 C 0.3619(2) 0.4413(9) 0.5901(5) 0.061(3) Uani 1 1 d . . . . .
H65A H 0.348373 0.440067 0.549041 0.091 Uiso 1 1 calc R U . . .
H65B H 0.356766 0.416799 0.627970 0.091 Uiso 1 1 calc R U . . .
H65C H 0.374157 0.389962 0.585152 0.091 Uiso 1 1 calc R U . . .
C66 C 0.3537(2) 0.6788(11) 0.6341(5) 0.058(3) Uani 1 1 d . . . . .
H66A H 0.360678 0.754541 0.643484 0.087 Uiso 1 1 calc R U . . .
H66B H 0.351528 0.647384 0.674976 0.087 Uiso 1 1 calc R U . . .
H66C H 0.338379 0.683820 0.599173 0.087 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
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
C63 Sb1 Ga1 91.6(2) . . ?
C63 Sb1 Sb2 50.4(2) . . ?
Ga1 Sb1 Sb2 94.69(3) . . ?
C63 Sb2 Ga2 107.4(2) . . ?
C63 Sb2 Sb1 51.2(2) . . ?
Ga2 Sb2 Sb1 102.00(3) . . ?
O1 Ga1 N1 109.1(3) . . ?
O1 Ga1 N2 106.6(3) . . ?
N1 Ga1 N2 95.0(3) . . ?
O1 Ga1 Sb1 108.9(2) . . ?
N1 Ga1 Sb1 119.6(2) . . ?
N2 Ga1 Sb1 116.4(2) . . ?
O2 Ga2 N3 103.9(3) . . ?
O2 Ga2 N4 103.7(3) . . ?
N3 Ga2 N4 94.7(3) . . ?
O2 Ga2 Sb2 121.67(19) . . ?
N3 Ga2 Sb2 121.5(2) . . ?
N4 Ga2 Sb2 106.81(19) . . ?
C63 Si1 C65 107.4(4) . . ?
C63 Si1 C64 107.5(4) . . ?
C65 Si1 C64 109.2(5) . . ?
C63 Si1 C66 115.7(5) . . ?
C65 Si1 C66 110.9(6) . . ?
C64 Si1 C66 106.0(5) . . ?
C59 O1 Ga1 128.2(8) . . ?
C61 O2 Ga2 125.4(5) . . ?
C1 N1 C6 116.9(7) . . ?
C1 N1 Ga1 121.1(6) . . ?
C6 N1 Ga1 122.0(5) . . ?
C3 N2 C18 118.4(8) . . ?
C3 N2 Ga1 118.8(6) . . ?
C18 N2 Ga1 122.6(5) . . ?
C30 N3 C35 118.9(7) . . ?
C30 N3 Ga2 118.9(6) . . ?
C35 N3 Ga2 122.2(5) . . ?
C32 N4 C47' 123(4) . . ?
C32 N4 C47 119(2) . . ?
C32 N4 Ga2 119.9(5) . . ?
C47' N4 Ga2 117(4) . . ?
C47 N4 Ga2 120(2) . . ?
N1 C1 C2 122.8(8) . . ?
N1 C1 C4 120.5(8) . . ?
C2 C1 C4 116.7(8) . . ?
C3 C2 C1 129.4(9) . . ?
N2 C3 C2 124.9(9) . . ?
N2 C3 C5 118.4(9) . . ?
C2 C3 C5 116.6(9) . . ?
C7 C6 C11 121.4(8) . . ?
C7 C6 N1 120.5(8) . . ?
C11 C6 N1 118.1(8) . . ?
C8 C7 C6 117.4(9) . . ?
C8 C7 C12 120.4(8) . . ?
C6 C7 C12 122.1(8) . . ?
C9 C8 C7 122.1(9) . . ?
C10 C9 C8 119.3(9) . . ?
C9 C10 C11 121.4(10) . . ?
C10 C11 C6 118.3(9) . . ?
C10 C11 C15 119.9(9) . . ?
C6 C11 C15 121.8(9) . . ?
C7 C12 C14 109.7(8) . . ?
C7 C12 C13 112.5(9) . . ?
C14 C12 C13 110.6(9) . . ?
C17 C15 C11 112.9(10) . . ?
C17 C15 C16 109.8(10) . . ?
C11 C15 C16 109.7(12) . . ?
C19 C18 C23 121.3(8) . . ?
C19 C18 N2 120.8(8) . . ?
C23 C18 N2 117.9(9) . . ?
C18 C19 C20 117.8(9) . . ?
C18 C19 C24' 119.0(13) . . ?
C20 C19 C24' 123.0(14) . . ?
C18 C19 C24 126.8(10) . . ?
C20 C19 C24 115.1(12) . . ?
C21 C20 C19 121.4(11) . . ?
C20 C21 C22 120.3(10) . . ?
C23 C22 C21 120.9(11) . . ?
C22 C23 C27' 122.0(19) . . ?
C22 C23 C18 118.3(10) . . ?
C27' C23 C18 119.2(18) . . ?
C22 C23 C27 118(2) . . ?
C18 C23 C27 123(2) . . ?
C19 C24' C25' 108(2) . . ?
C19 C24' C26' 106(2) . . ?
C25' C24' C26' 111.3(15) . . ?
C19 C24 C26 117.4(15) . . ?
C19 C24 C25 112.2(16) . . ?
C26 C24 C25 108.4(12) . . ?
C28 C27 C29 110.6(16) . . ?
C28 C27 C23 111(3) . . ?
C29 C27 C23 112(4) . . ?
C23 C27' C29' 115(3) . . ?
C23 C27' C28' 114(2) . . ?
C29' C27' C28' 110.1(14) . . ?
N3 C30 C31 124.4(8) . . ?
N3 C30 C33 118.3(8) . . ?
C31 C30 C33 117.2(8) . . ?
C30 C31 C32 127.6(7) . . ?
N4 C32 C31 124.6(7) . . ?
N4 C32 C34 120.4(8) . . ?
C31 C32 C34 114.9(8) . . ?
C40 C35 C36 120.9(8) . . ?
C40 C35 N3 119.0(7) . . ?
C36 C35 N3 120.1(7) . . ?
C37 C36 C35 117.1(8) . . ?
C37 C36 C41 119.7(8) . . ?
C35 C36 C41 123.2(8) . . ?
C38 C37 C36 122.7(9) . . ?
C37 C38 C39 119.4(9) . . ?
C38 C39 C40 120.1(9) . . ?
C35 C40 C39 119.8(8) . . ?
C35 C40 C44 121.2(7) . . ?
C39 C40 C44 119.0(8) . . ?
C36 C41 C42 112.9(8) . . ?
C36 C41 C43 109.8(10) . . ?
C42 C41 C43 108.7(8) . . ?
C40 C44 C46 113.2(8) . . ?
C40 C44 C45 113.0(8) . . ?
C46 C44 C45 106.7(8) . . ?
C48 C47 C52 120.3(12) . . ?
C48 C47 N4 117.7(18) . . ?
C52 C47 N4 119.8(17) . . ?
C49 C48 C47 118.9(10) . . ?
C49 C48 C53 115.8(18) . . ?
C47 C48 C53 124.1(18) . . ?
C50 C49 C48 120.2(10) . . ?
C49 C50 C51 120.5(10) . . ?
C52 C51 C50 119.7(10) . . ?
C51 C52 C47 119.3(10) . . ?
C51 C52 C56 122.8(17) . . ?
C47 C52 C56 117.0(17) . . ?
C48 C53 C55 112(2) . . ?
C48 C53 C54 107(2) . . ?
C55 C53 C54 109.6(12) . . ?
C52 C56 C58 108(2) . . ?
C52 C56 C57 117(3) . . ?
C58 C56 C57 108.8(12) . . ?
C52' C47' C48' 120.1(15) . . ?
C52' C47' N4 116(3) . . ?
C48' C47' N4 122(3) . . ?
C49' C48' C47' 118.3(13) . . ?
C49' C48' C53' 118(3) . . ?
C47' C48' C53' 122(3) . . ?
C50' C49' C48' 119.9(11) . . ?
C49' C50' C51' 120.8(11) . . ?
C50' C51' C52' 119.5(11) . . ?
C51' C52' C47' 119.2(12) . . ?
C51' C52' C56' 112(3) . . ?
C47' C52' C56' 128(3) . . ?
C52' C56' C58' 123(5) . . ?
C52' C56' C57' 100(4) . . ?
C58' C56' C57' 108.9(16) . . ?
C48' C53' C54' 122(3) . . ?
C48' C53' C55' 118(3) . . ?
C54' C53' C55' 109.3(15) . . ?
O1 C59 C60 111.7(15) . . ?
O2 C61 C62 112.9(9) . . ?
Si1 C63 Sb2 133.1(5) . . ?
Si1 C63 Sb1 122.9(4) . . ?
Sb2 C63 Sb1 78.4(2) . . ?
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
Sb1 C63 2.219(8) . ?
Sb1 Ga1 2.6230(10) . ?
Sb1 Sb2 2.7912(7) . ?
Sb2 C63 2.196(8) . ?
Sb2 Ga2 2.6269(10) . ?
Ga1 O1 1.806(6) . ?
Ga1 N1 1.971(7) . ?
Ga1 N2 1.982(7) . ?
Ga2 O2 1.823(6) . ?
Ga2 N3 1.969(7) . ?
Ga2 N4 1.994(6) . ?
Si1 C63 1.824(8) . ?
Si1 C65 1.831(10) . ?
Si1 C64 1.851(9) . ?
Si1 C66 1.860(11) . ?
O1 C59 1.375(14) . ?
O2 C61 1.392(11) . ?
N1 C1 1.319(11) . ?
N1 C6 1.450(11) . ?
N2 C3 1.342(11) . ?
N2 C18 1.441(11) . ?
N3 C30 1.332(10) . ?
N3 C35 1.449(10) . ?
N4 C32 1.295(10) . ?
N4 C47' 1.42(3) . ?
N4 C47 1.45(2) . ?
C1 C2 1.399(13) . ?
C1 C4 1.516(13) . ?
C2 C3 1.356(14) . ?
C3 C5 1.538(14) . ?
C6 C7 1.400(12) . ?
C6 C11 1.406(13) . ?
C7 C8 1.395(13) . ?
C7 C12 1.512(13) . ?
C8 C9 1.380(15) . ?
C9 C10 1.374(15) . ?
C10 C11 1.391(13) . ?
C11 C15 1.531(14) . ?
C12 C14 1.518(14) . ?
C12 C13 1.523(14) . ?
C15 C17 1.504(19) . ?
C15 C16 1.533(18) . ?
C18 C19 1.392(14) . ?
C18 C23 1.403(14) . ?
C19 C20 1.416(13) . ?
C19 C24' 1.510(17) . ?
C19 C24 1.533(15) . ?
C20 C21 1.345(16) . ?
C21 C22 1.393(17) . ?
C22 C23 1.385(14) . ?
C23 C27' 1.40(5) . ?
C23 C27 1.67(6) . ?
C24' C25' 1.527(16) . ?
C24' C26' 1.528(16) . ?
C24 C26 1.537(14) . ?
C24 C25 1.543(15) . ?
C27 C28 1.529(16) . ?
C27 C29 1.531(16) . ?
C27' C29' 1.528(15) . ?
C27' C28' 1.534(15) . ?
C30 C31 1.394(11) . ?
C30 C33 1.517(13) . ?
C31 C32 1.411(13) . ?
C32 C34 1.514(11) . ?
C35 C40 1.376(11) . ?
C35 C36 1.406(11) . ?
C36 C37 1.398(13) . ?
C36 C41 1.510(13) . ?
C37 C38 1.362(16) . ?
C38 C39 1.378(15) . ?
C39 C40 1.402(12) . ?
C40 C44 1.514(12) . ?
C41 C42 1.512(17) . ?
C41 C43 1.541(15) . ?
C44 C46 1.525(13) . ?
C44 C45 1.528(14) . ?
C47 C48 1.400(14) . ?
C47 C52 1.404(14) . ?
C48 C49 1.399(13) . ?
C48 C53 1.519(16) . ?
C49 C50 1.389(13) . ?
C50 C51 1.399(14) . ?
C51 C52 1.395(13) . ?
C52 C56 1.515(16) . ?
C53 C55 1.542(15) . ?
C53 C54 1.546(15) . ?
C56 C58 1.533(14) . ?
C56 C57 1.539(15) . ?
C47' C52' 1.403(15) . ?
C47' C48' 1.404(16) . ?
C48' C49' 1.402(15) . ?
C48' C53' 1.529(18) . ?
C49' C50' 1.395(14) . ?
C50' C51' 1.395(14) . ?
C51' C52' 1.401(14) . ?
C52' C56' 1.521(18) . ?
C56' C58' 1.539(17) . ?
C56' C57' 1.540(17) . ?
C55' C53' 1.545(16) . ?
C54' C53' 1.541(16) . ?
C59 C60 1.48(2) . ?
C61 C62 1.475(13) . ?
