#------------------------------------------------------------------------------
#$Date: 2022-05-03 02:17:49 +0300 (Tue, 03 May 2022) $
#$Revision: 274815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710153.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_7710153
loop_
_publ_author_name
'Duvinage, Daniel'
'Janssen, Marvin'
'Lork, Enno'
'Grützmacher, Hansjörg'
'Mebs, Stefan'
'Beckmann, Jens'
_publ_section_title
;
 Heavier Bis(m-terphenyl)element phosphaethynolates of Group 13
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00907B
_journal_year                    2022
_chemical_formula_moiety         'C56 H62 Ga N2 O P Te'
_chemical_formula_sum            'C56 H62 Ga N2 O P Te'
_chemical_formula_weight         1007.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-01-17
_audit_creation_method
;
FinalCif V96 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.903(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6850(8)
_cell_length_b                   33.106(2)
_cell_length_c                   13.6771(12)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      2.46
_cell_volume                     4942.7(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            113392
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.327
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8986.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         12243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0149P)²+26.6578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10846
_reflns_number_total             12243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00907b3.cif
_cod_data_source_block           janssenm210310_0m
_cod_original_cell_volume        4942.7(7)
_cod_database_code               7710153
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C52(H52), C44(H44), C12(H12), C54(H54), C24(H24),
 C14(H14), C13(H13), C62(H62), C22(H22), C32(H32), C64(H64), C34(H34)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C58(H58A,H58B,H58C), C67(H67A,H67B,H67C), C28(H28A,H28B,
 H28C), C56(H56A,H56B,H56C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C),
 C7(H7A,H7B,H7C), C36(H36A,H36B,H36C), C57(H57A,H57B,H57C), C26(H26A,H26B,H26C),
  C27(H27A,H27B,H27C), C38(H38A,H38B,H38C), C68(H68A,H68B,H68C), C37(H37A,H37B,
 H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_estimated_absorpt_t_min   0.601
_shelx_estimated_absorpt_t_max   0.879
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Te1 Te 0.67246(3) 0.32020(2) 0.37721(2) 0.02031(7) Uani 1 1 d . . . . .
Ga1 Ga 0.70671(4) 0.37084(2) 0.24207(3) 0.01250(9) Uani 1 1 d . . . . .
P1 P 0.78372(10) 0.26970(3) 0.32088(8) 0.0211(2) Uani 1 1 d . . . . .
O1 O 0.8018(2) 0.33303(8) 0.1970(2) 0.0177(5) Uani 1 1 d . . . . .
N1 N 0.9709(3) 0.29072(10) 0.1304(2) 0.0169(6) Uani 1 1 d . . . . .
N2 N 0.9169(3) 0.23294(10) 0.1741(2) 0.0169(6) Uani 1 1 d . . . . .
C42 C 0.3534(3) 0.41946(12) 0.0560(3) 0.0190(7) Uani 1 1 d . . . . .
H42 H 0.296167 0.437396 0.067842 0.023 Uiso 1 1 calc R U . . .
C43 C 0.3364(4) 0.40721(13) -0.0450(3) 0.0240(8) Uani 1 1 d . . . . .
H43 H 0.271585 0.418087 -0.102838 0.029 Uiso 1 1 calc R U . . .
C50 C 0.4430(3) 0.41504(11) 0.2461(3) 0.0145(7) Uani 1 1 d . . . . .
C51 C 0.4642(3) 0.45367(12) 0.2911(3) 0.0169(7) Uani 1 1 d . . . . .
C3 C 1.0349(3) 0.26112(12) 0.0985(3) 0.0171(7) Uani 1 1 d . . . . .
C55 C 0.3847(3) 0.38586(12) 0.2870(3) 0.0174(7) Uani 1 1 d . . . . .
C41 C 0.4540(3) 0.40570(11) 0.1412(3) 0.0143(7) Uani 1 1 d . . . . .
C52 C 0.4286(3) 0.46186(12) 0.3764(3) 0.0182(7) Uani 1 1 d . . . . .
H52 H 0.440478 0.488309 0.405250 0.022 Uiso 1 1 calc R U . . .
C2 C 0.8997(3) 0.27346(11) 0.1781(3) 0.0157(7) Uani 1 1 d . . . . .
C4 C 1.0012(3) 0.22515(12) 0.1267(3) 0.0180(7) Uani 1 1 d . . . . .
C44 C 0.4152(4) 0.37898(13) -0.0602(3) 0.0232(8) Uani 1 1 d . . . . .
H44 H 0.400511 0.369052 -0.128804 0.028 Uiso 1 1 calc R U . . .
C63 C 0.6787(3) 0.26190(13) -0.0745(3) 0.0215(8) Uani 1 1 d . . . . .
C66 C 0.4664(4) 0.28215(12) 0.0747(3) 0.0225(8) Uani 1 1 d . . . . .
H66A H 0.443645 0.253509 0.068462 0.034 Uiso 1 1 calc R U . . .
H66B H 0.392583 0.298678 0.044160 0.034 Uiso 1 1 calc R U . . .
H66C H 0.506529 0.289124 0.148790 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8548(3) 0.49143(12) 0.2813(3) 0.0170(7) Uani 1 1 d . . . . .
H12 H 0.865032 0.512273 0.237340 0.020 Uiso 1 1 calc R U . . .
C54 C 0.3565(4) 0.39483(13) 0.3748(3) 0.0213(8) Uani 1 1 d . . . . .
H54 H 0.322374 0.374289 0.404541 0.026 Uiso 1 1 calc R U . . .
C58 C 0.3423(4) 0.34617(12) 0.2311(3) 0.0239(8) Uani 1 1 d . . . . .
H58A H 0.291538 0.351395 0.157858 0.036 Uiso 1 1 calc R U . . .
H58B H 0.294123 0.331382 0.265135 0.036 Uiso 1 1 calc R U . . .
H58C H 0.413685 0.330019 0.233947 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8376(3) 0.42975(12) 0.4125(3) 0.0170(7) Uani 1 1 d . . . . .
C53 C 0.3764(4) 0.43263(14) 0.4204(3) 0.0230(8) Uani 1 1 d . . . . .
C24 C 0.9847(4) 0.43956(12) 0.0442(3) 0.0205(8) Uani 1 1 d . . . . .
H24 H 1.061970 0.430641 0.044098 0.025 Uiso 1 1 calc R U . . .
C14 C 0.8623(3) 0.46933(13) 0.4485(3) 0.0216(8) Uani 1 1 d . . . . .
H14 H 0.876981 0.474897 0.520096 0.026 Uiso 1 1 calc R U . . .
C1 C 0.8240(3) 0.29498(11) 0.2274(3) 0.0155(7) Uani 1 1 d . . . . .
C10 C 0.8082(3) 0.42060(11) 0.3040(3) 0.0139(7) Uani 1 1 d . . . . .
C40 C 0.5439(3) 0.38025(11) 0.1257(3) 0.0141(7) Uani 1 1 d . . . . .
C45 C 0.5163(3) 0.36464(11) 0.0230(3) 0.0162(7) Uani 1 1 d . . . . .
C23 C 0.8992(4) 0.45496(12) -0.0480(3) 0.0201(8) Uani 1 1 d . . . . .
C13 C 0.8659(3) 0.50064(12) 0.3833(3) 0.0201(8) Uani 1 1 d . . . . .
H13 H 0.875712 0.527777 0.407469 0.024 Uiso 1 1 calc R U . . .
C25 C 0.9598(3) 0.43694(11) 0.1360(3) 0.0174(7) Uani 1 1 d . . . . .
C62 C 0.6023(4) 0.25719(12) -0.0180(3) 0.0214(8) Uani 1 1 d . . . . .
H62 H 0.582728 0.230639 -0.002851 0.026 Uiso 1 1 calc R U . . .
C67 C 0.7279(4) 0.22586(14) -0.1140(3) 0.0282(9) Uani 1 1 d . . . . .
H67A H 0.788027 0.211783 -0.054810 0.042 Uiso 1 1 calc R U . . .
H67B H 0.767336 0.234898 -0.162545 0.042 Uiso 1 1 calc R U . . .
H67C H 0.660442 0.207463 -0.150380 0.042 Uiso 1 1 calc R U . . .
C61 C 0.5528(3) 0.29002(12) 0.0176(3) 0.0188(7) Uani 1 1 d . . . . .
C28 C 1.0634(4) 0.42573(14) 0.2354(3) 0.0267(9) Uani 1 1 d . . . . .
H28A H 1.137344 0.420185 0.219593 0.040 Uiso 1 1 calc R U . . .
H28B H 1.040885 0.401583 0.265932 0.040 Uiso 1 1 calc R U . . .
H28C H 1.079272 0.448127 0.285369 0.040 Uiso 1 1 calc R U . . .
C56 C 0.5239(4) 0.48653(12) 0.2502(3) 0.0192(7) Uani 1 1 d . . . . .
H56A H 0.612941 0.482714 0.277723 0.029 Uiso 1 1 calc R U . . .
H56B H 0.503919 0.512877 0.272581 0.029 Uiso 1 1 calc R U . . .
H56C H 0.493790 0.485413 0.173545 0.029 Uiso 1 1 calc R U . . .
C60 C 0.5819(3) 0.32946(12) -0.0044(3) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.8291(3) 0.45231(11) 0.2419(3) 0.0149(7) Uani 1 1 d . . . . .
C31 C 0.9616(4) 0.37213(14) 0.5187(3) 0.0235(8) Uani 1 1 d . . . . .
C8 C 0.8558(5) 0.20092(13) 0.2107(4) 0.0302(10) Uani 1 1 d . . . . .
H8A H 0.898150 0.196887 0.286008 0.045 Uiso 1 1 calc R U . . .
H8B H 0.857743 0.175781 0.173488 0.045 Uiso 1 1 calc R U . . .
H8C H 0.770520 0.208647 0.197060 0.045 Uiso 1 1 calc R U . . .
C6 C 1.1232(4) 0.27065(13) 0.0462(4) 0.0277(9) Uani 1 1 d . . . . .
H6A H 1.080895 0.285162 -0.019194 0.042 Uiso 1 1 calc R U . . .
H6B H 1.157837 0.245519 0.030947 0.042 Uiso 1 1 calc R U . . .
H6C H 1.189198 0.287579 0.092464 0.042 Uiso 1 1 calc R U . . .
C30 C 0.8614(3) 0.39862(12) 0.4979(3) 0.0178(7) Uani 1 1 d . . . . .
C5 C 0.9840(4) 0.33378(13) 0.1116(4) 0.0294(9) Uani 1 1 d . . . . .
H5A H 1.068400 0.339285 0.116860 0.044 Uiso 1 1 calc R U . . .
H5B H 0.964631 0.349827 0.163846 0.044 Uiso 1 1 calc R U . . .
H5C H 0.927689 0.341001 0.041387 0.044 Uiso 1 1 calc R U . . .
C7 C 1.0417(4) 0.18340(13) 0.1134(3) 0.0258(9) Uani 1 1 d . . . . .
H7A H 1.065142 0.168969 0.180222 0.039 Uiso 1 1 calc R U . . .
H7B H 1.112058 0.184815 0.090515 0.039 Uiso 1 1 calc R U . . .
H7C H 0.974339 0.169020 0.060681 0.039 Uiso 1 1 calc R U . . .
C36 C 1.0370(4) 0.37039(14) 0.4502(3) 0.0269(9) Uani 1 1 d . . . . .
H36A H 0.989637 0.357267 0.383795 0.040 Uiso 1 1 calc R U . . .
H36B H 1.111874 0.354908 0.485402 0.040 Uiso 1 1 calc R U . . .
H36C H 1.058615 0.397870 0.436460 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8448(3) 0.44809(11) 0.1377(3) 0.0154(7) Uani 1 1 d . . . . .
C21 C 0.7576(3) 0.46356(11) 0.0452(3) 0.0168(7) Uani 1 1 d . . . . .
C22 C 0.7873(4) 0.46697(12) -0.0453(3) 0.0202(8) Uani 1 1 d . . . . .
H22 H 0.728262 0.477930 -0.106850 0.024 Uiso 1 1 calc R U . . .
C32 C 0.9924(4) 0.34642(15) 0.6055(3) 0.0305(10) Uani 1 1 d . . . . .
H32 H 1.059913 0.328566 0.618576 0.037 Uiso 1 1 calc R U . . .
C57 C 0.3422(4) 0.44185(17) 0.5140(4) 0.0359(11) Uani 1 1 d . . . . .
H57A H 0.408664 0.433374 0.577820 0.054 Uiso 1 1 calc R U . . .
H57B H 0.267076 0.427247 0.508182 0.054 Uiso 1 1 calc R U . . .
H57C H 0.328471 0.470955 0.517052 0.054 Uiso 1 1 calc R U . . .
C64 C 0.7047(4) 0.30095(13) -0.0962(3) 0.0239(9) Uani 1 1 d . . . . .
H64 H 0.756896 0.304869 -0.135104 0.029 Uiso 1 1 calc R U . . .
C33 C 0.9278(4) 0.34613(16) 0.6730(3) 0.0322(10) Uani 1 1 d . . . . .
C65 C 0.6572(4) 0.33472(13) -0.0633(3) 0.0220(8) Uani 1 1 d . . . . .
C26 C 0.6329(4) 0.47638(14) 0.0415(3) 0.0252(9) Uani 1 1 d . . . . .
H26A H 0.598698 0.455509 0.073967 0.038 Uiso 1 1 calc R U . . .
H26B H 0.579027 0.480151 -0.031461 0.038 Uiso 1 1 calc R U . . .
H26C H 0.639612 0.501845 0.079718 0.038 Uiso 1 1 calc R U . . .
C27 C 0.9310(4) 0.45877(14) -0.1452(3) 0.0286(9) Uani 1 1 d . . . . .
H27A H 1.002974 0.476175 -0.130610 0.043 Uiso 1 1 calc R U . . .
H27B H 0.861591 0.470633 -0.201599 0.043 Uiso 1 1 calc R U . . .
H27C H 0.948927 0.431964 -0.166531 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7962(4) 0.39875(13) 0.5665(3) 0.0217(8) Uani 1 1 d . . . . .
C38 C 0.6861(4) 0.42521(16) 0.5486(3) 0.0312(10) Uani 1 1 d . . . . .
H38A H 0.712880 0.452448 0.574974 0.047 Uiso 1 1 calc R U . . .
H38B H 0.635497 0.413926 0.585769 0.047 Uiso 1 1 calc R U . . .
H38C H 0.637967 0.426508 0.473565 0.047 Uiso 1 1 calc R U . . .
C68 C 0.6898(5) 0.37604(14) -0.0894(4) 0.0336(11) Uani 1 1 d . . . . .
H68A H 0.614995 0.390441 -0.131104 0.050 Uiso 1 1 calc R U . . .
H68B H 0.744127 0.373724 -0.129580 0.050 Uiso 1 1 calc R U . . .
H68C H 0.731545 0.391016 -0.024612 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8306(4) 0.37257(15) 0.6518(3) 0.0270(9) Uani 1 1 d . . . . .
H34 H 0.785296 0.372932 0.697302 0.032 Uiso 1 1 calc R U . . .
C37 C 0.9639(6) 0.3177(2) 0.7651(4) 0.0547(17) Uani 1 1 d . . . . .
H37A H 0.899781 0.297276 0.754286 0.082 Uiso 1 1 calc R U . . .
H37B H 0.974107 0.332935 0.829113 0.082 Uiso 1 1 calc R U . . .
H37C H 1.041227 0.304365 0.771865 0.082 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
P1 Te1 Ga1 89.02(3) . . ?
O1 Ga1 Te1 93.48(8) . . ?
O1 Ga1 C10 110.17(13) . . ?
O1 Ga1 C40 109.79(13) . . ?
C10 Ga1 Te1 115.89(10) . . ?
C40 Ga1 Te1 108.35(10) . . ?
C40 Ga1 C10 116.69(14) . . ?
C1 P1 Te1 102.79(13) . . ?
C1 O1 Ga1 126.3(2) . . ?
C3 N1 C5 121.8(3) . . ?
C2 N1 C3 110.2(3) . . ?
C2 N1 C5 128.0(3) . . ?
C2 N2 C4 110.1(3) . . ?
C2 N2 C8 127.1(3) . . ?
C4 N2 C8 122.8(3) . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 118.9(4) . . ?
C44 C43 H43 120.5 . . ?
C51 C50 C55 119.1(3) . . ?
C51 C50 C41 122.6(3) . . ?
C55 C50 C41 116.9(3) . . ?
C50 C51 C56 121.9(3) . . ?
C52 C51 C50 119.0(4) . . ?
C52 C51 C56 119.1(3) . . ?
N1 C3 C6 123.0(3) . . ?
C4 C3 N1 106.6(3) . . ?
C4 C3 C6 130.4(4) . . ?
C50 C55 C58 120.8(3) . . ?
C54 C55 C50 119.7(4) . . ?
C54 C55 C58 119.2(4) . . ?
C42 C41 C50 113.0(3) . . ?
C42 C41 C40 120.9(3) . . ?
C40 C41 C50 125.3(3) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.3(4) . . ?
C53 C52 H52 118.9 . . ?
N1 C2 N2 105.8(3) . . ?
N1 C2 C1 126.1(3) . . ?
N2 C2 C1 128.1(3) . . ?
N2 C4 C7 122.6(4) . . ?
C3 C4 N2 107.3(3) . . ?
C3 C4 C7 130.0(4) . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.5(4) . . ?
C45 C44 H44 119.2 . . ?
C62 C63 C67 121.1(4) . . ?
C62 C63 C64 117.4(4) . . ?
C64 C63 C67 121.4(4) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C55 C54 H54 118.9 . . ?
C53 C54 C55 122.2(4) . . ?
C53 C54 H54 118.9 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 C30 114.3(3) . . ?
C10 C15 C30 124.6(3) . . ?
C52 C53 C57 121.3(4) . . ?
C54 C53 C52 117.6(4) . . ?
C54 C53 C57 121.1(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C25 C24 C23 121.7(4) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 121.9(4) . . ?
C13 C14 H14 119.0 . . ?
O1 C1 P1 128.2(3) . . ?
O1 C1 C2 113.6(3) . . ?
C2 C1 P1 118.1(3) . . ?
C15 C10 Ga1 119.5(3) . . ?
C11 C10 Ga1 123.2(3) . . ?
C11 C10 C15 115.7(3) . . ?
C41 C40 Ga1 120.8(3) . . ?
C41 C40 C45 116.4(3) . . ?
C45 C40 Ga1 122.6(3) . . ?
C44 C45 C40 120.6(3) . . ?
C44 C45 C60 114.6(3) . . ?
C40 C45 C60 124.6(3) . . ?
C24 C23 C27 120.3(4) . . ?
C22 C23 C24 117.5(4) . . ?
C22 C23 C27 122.2(4) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 H13 120.9 . . ?
C24 C25 C28 118.1(3) . . ?
C24 C25 C20 120.7(4) . . ?
C20 C25 C28 121.0(3) . . ?
C63 C62 H62 118.8 . . ?
C63 C62 C61 122.5(4) . . ?
C61 C62 H62 118.8 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C61 C66 119.0(4) . . ?
C62 C61 C60 119.0(4) . . ?
C60 C61 C66 121.9(3) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61 C60 C45 118.6(3) . . ?
C65 C60 C45 121.6(4) . . ?
C65 C60 C61 119.1(4) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 C20 111.7(3) . . ?
C10 C11 C20 126.9(3) . . ?
C30 C31 C36 122.0(4) . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 C36 118.5(4) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C31 C30 C15 119.5(3) . . ?
C35 C30 C15 121.5(4) . . ?
C35 C30 C31 118.5(4) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C20 C11 118.8(3) . . ?
C25 C20 C21 118.1(3) . . ?
C21 C20 C11 121.5(3) . . ?
C20 C21 C26 121.0(3) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 C26 119.3(3) . . ?
C23 C22 C21 122.3(4) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(4) . . ?
C33 C32 H32 118.9 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C64 H64 118.8 . . ?
C63 C64 C65 122.4(4) . . ?
C65 C64 H64 118.8 . . ?
C32 C33 C37 120.3(4) . . ?
C34 C33 C32 117.3(4) . . ?
C34 C33 C37 122.4(4) . . ?
C60 C65 C68 121.1(4) . . ?
C64 C65 C60 119.5(4) . . ?
C64 C65 C68 119.4(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C35 C38 122.0(4) . . ?
C34 C35 C30 119.7(4) . . ?
C34 C35 C38 118.2(4) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C33 C34 C35 122.7(4) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Te1 Ga1 2.6296(5) . ?
Te1 P1 2.4070(11) . ?
Ga1 O1 1.916(3) . ?
Ga1 C10 2.030(4) . ?
Ga1 C40 2.022(4) . ?
P1 C1 1.729(4) . ?
O1 C1 1.322(4) . ?
N1 C3 1.394(5) . ?
N1 C2 1.354(5) . ?
N1 C5 1.466(5) . ?
N2 C2 1.360(5) . ?
N2 C4 1.383(5) . ?
N2 C8 1.462(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(5) . ?
C42 C41 1.403(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(6) . ?
C50 C51 1.402(5) . ?
C50 C55 1.408(5) . ?
C50 C41 1.518(5) . ?
C51 C52 1.398(5) . ?
C51 C56 1.504(5) . ?
C3 C4 1.353(5) . ?
C3 C6 1.484(6) . ?
C55 C54 1.385(5) . ?
C55 C58 1.512(5) . ?
C41 C40 1.420(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(6) . ?
C2 C1 1.473(5) . ?
C4 C7 1.493(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(5) . ?
C63 C62 1.381(6) . ?
C63 C67 1.506(5) . ?
C63 C64 1.385(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C61 1.505(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(5) . ?
C12 C11 1.394(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.381(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C15 C14 1.393(6) . ?
C15 C10 1.431(5) . ?
C15 C30 1.507(5) . ?
C53 C57 1.502(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.396(6) . ?
C24 C25 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.378(6) . ?
C10 C11 1.426(5) . ?
C40 C45 1.422(5) . ?
C45 C60 1.513(5) . ?
C23 C22 1.380(6) . ?
C23 C27 1.508(5) . ?
C13 H13 0.9500 . ?
C25 C28 1.510(5) . ?
C25 C20 1.403(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.398(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C61 C60 1.408(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C60 C65 1.399(5) . ?
C11 C20 1.506(5) . ?
C31 C30 1.409(6) . ?
C31 C36 1.499(6) . ?
C31 C32 1.399(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C30 C35 1.403(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C20 C21 1.407(5) . ?
C21 C22 1.404(5) . ?
C21 C26 1.501(5) . ?
C22 H22 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.386(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.393(5) . ?
C33 C34 1.380(6) . ?
C33 C37 1.508(6) . ?
C65 C68 1.497(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 C38 1.503(6) . ?
C35 C34 1.393(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C34 H34 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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
Te1 P1 C1 O1 1.7(4) . . . . ?
Te1 P1 C1 C2 177.2(2) . . . . ?
Ga1 O1 C1 P1 -4.7(5) . . . . ?
Ga1 O1 C1 C2 179.6(2) . . . . ?
Ga1 C10 C11 C12 154.4(3) . . . . ?
Ga1 C10 C11 C20 -35.0(5) . . . . ?
Ga1 C40 C45 C44 -165.7(3) . . . . ?
Ga1 C40 C45 C60 20.8(5) . . . . ?
N1 C3 C4 N2 0.5(4) . . . . ?
N1 C3 C4 C7 -179.2(4) . . . . ?
N1 C2 C1 P1 -157.9(3) . . . . ?
N1 C2 C1 O1 18.2(5) . . . . ?
N2 C2 C1 P1 19.4(5) . . . . ?
N2 C2 C1 O1 -164.5(3) . . . . ?
C42 C43 C44 C45 -4.5(7) . . . . ?
C42 C41 C40 Ga1 165.8(3) . . . . ?
C42 C41 C40 C45 -9.6(5) . . . . ?
C43 C42 C41 C50 -167.9(4) . . . . ?
C43 C42 C41 C40 2.7(6) . . . . ?
C43 C44 C45 C40 -2.8(6) . . . . ?
C43 C44 C45 C60 171.3(4) . . . . ?
C50 C51 C52 C53 2.1(6) . . . . ?
C50 C55 C54 C53 4.3(6) . . . . ?
C50 C41 C40 Ga1 -24.8(5) . . . . ?
C50 C41 C40 C45 159.8(3) . . . . ?
C51 C50 C55 C54 -4.2(5) . . . . ?
C51 C50 C55 C58 170.4(3) . . . . ?
C51 C50 C41 C42 -76.7(4) . . . . ?
C51 C50 C41 C40 113.2(4) . . . . ?
C51 C52 C53 C54 -2.1(6) . . . . ?
C51 C52 C53 C57 178.2(4) . . . . ?
C3 N1 C2 N2 -1.4(4) . . . . ?
C3 N1 C2 C1 176.4(3) . . . . ?
C55 C50 C51 C52 1.0(5) . . . . ?
C55 C50 C51 C56 -178.9(3) . . . . ?
C55 C50 C41 C42 89.7(4) . . . . ?
C55 C50 C41 C40 -80.4(5) . . . . ?
C55 C54 C53 C52 -1.2(6) . . . . ?
C55 C54 C53 C57 178.5(4) . . . . ?
C41 C42 C43 C44 4.5(6) . . . . ?
C41 C50 C51 C52 167.2(3) . . . . ?
C41 C50 C51 C56 -12.7(5) . . . . ?
C41 C50 C55 C54 -171.1(3) . . . . ?
C41 C50 C55 C58 3.5(5) . . . . ?
C41 C40 C45 C44 9.6(5) . . . . ?
C41 C40 C45 C60 -163.9(3) . . . . ?
C2 N1 C3 C4 0.5(4) . . . . ?
C2 N1 C3 C6 -178.3(4) . . . . ?
C2 N2 C4 C3 -1.4(4) . . . . ?
C2 N2 C4 C7 178.3(3) . . . . ?
C4 N2 C2 N1 1.7(4) . . . . ?
C4 N2 C2 C1 -176.0(3) . . . . ?
C44 C45 C60 C61 -96.6(4) . . . . ?
C44 C45 C60 C65 74.5(5) . . . . ?
C63 C62 C61 C66 177.5(4) . . . . ?
C63 C62 C61 C60 -0.2(6) . . . . ?
C63 C64 C65 C60 1.1(6) . . . . ?
C63 C64 C65 C68 179.8(4) . . . . ?
C66 C61 C60 C45 -4.9(5) . . . . ?
C66 C61 C60 C65 -176.2(4) . . . . ?
C12 C11 C20 C25 89.8(4) . . . . ?
C12 C11 C20 C21 -75.6(4) . . . . ?
C58 C55 C54 C53 -170.3(4) . . . . ?
C15 C14 C13 C12 -5.5(6) . . . . ?
C15 C10 C11 C12 -11.1(5) . . . . ?
C15 C10 C11 C20 159.4(3) . . . . ?
C15 C30 C35 C38 10.2(6) . . . . ?
C15 C30 C35 C34 -172.4(4) . . . . ?
C24 C23 C22 C21 -1.0(6) . . . . ?
C24 C25 C20 C11 -168.6(3) . . . . ?
C24 C25 C20 C21 -2.7(5) . . . . ?
C14 C15 C10 Ga1 -154.5(3) . . . . ?
C14 C15 C10 C11 11.6(5) . . . . ?
C14 C15 C30 C31 -109.1(4) . . . . ?
C14 C15 C30 C35 62.3(5) . . . . ?
C10 C15 C14 C13 -3.5(6) . . . . ?
C10 C15 C30 C31 62.8(5) . . . . ?
C10 C15 C30 C35 -125.8(4) . . . . ?
C10 C11 C20 C25 -81.5(5) . . . . ?
C10 C11 C20 C21 113.1(4) . . . . ?
C40 C45 C60 C61 77.3(5) . . . . ?
C40 C45 C60 C65 -111.6(4) . . . . ?
C45 C60 C65 C64 -172.9(4) . . . . ?
C45 C60 C65 C68 8.4(6) . . . . ?
C23 C24 C25 C28 -171.2(4) . . . . ?
C23 C24 C25 C20 2.9(6) . . . . ?
C13 C12 C11 C10 2.6(5) . . . . ?
C13 C12 C11 C20 -169.3(3) . . . . ?
C25 C24 C23 C22 -1.1(6) . . . . ?
C25 C24 C23 C27 177.8(4) . . . . ?
C25 C20 C21 C22 0.7(5) . . . . ?
C25 C20 C21 C26 -179.6(4) . . . . ?
C62 C63 C64 C65 0.1(6) . . . . ?
C62 C61 C60 C45 172.8(3) . . . . ?
C62 C61 C60 C65 1.4(5) . . . . ?
C67 C63 C62 C61 -178.5(4) . . . . ?
C67 C63 C64 C65 178.0(4) . . . . ?
C61 C60 C65 C64 -1.9(6) . . . . ?
C61 C60 C65 C68 179.5(4) . . . . ?
C28 C25 C20 C11 5.4(5) . . . . ?
C28 C25 C20 C21 171.3(4) . . . . ?
C56 C51 C52 C53 -178.0(4) . . . . ?
C11 C12 C13 C14 6.0(5) . . . . ?
C11 C20 C21 C22 166.2(3) . . . . ?
C11 C20 C21 C26 -14.1(6) . . . . ?
C31 C30 C35 C38 -178.3(4) . . . . ?
C31 C30 C35 C34 -0.9(6) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C31 C32 C33 C37 179.6(5) . . . . ?
C8 N2 C2 N1 -176.8(4) . . . . ?
C8 N2 C2 C1 5.4(6) . . . . ?
C8 N2 C4 C3 177.2(4) . . . . ?
C8 N2 C4 C7 -3.1(6) . . . . ?
C6 C3 C4 N2 179.3(4) . . . . ?
C6 C3 C4 C7 -0.5(7) . . . . ?
C30 C15 C14 C13 168.7(3) . . . . ?
C30 C15 C10 Ga1 34.1(5) . . . . ?
C30 C15 C10 C11 -159.8(3) . . . . ?
C30 C31 C32 C33 -0.4(7) . . . . ?
C30 C35 C34 C33 0.3(7) . . . . ?
C5 N1 C3 C4 -179.4(4) . . . . ?
C5 N1 C3 C6 1.7(6) . . . . ?
C5 N1 C2 N2 178.6(4) . . . . ?
C5 N1 C2 C1 -3.6(6) . . . . ?
C36 C31 C30 C15 -7.7(6) . . . . ?
C36 C31 C30 C35 -179.3(4) . . . . ?
C36 C31 C32 C33 179.9(5) . . . . ?
C20 C21 C22 C23 1.2(6) . . . . ?
C32 C31 C30 C15 172.6(4) . . . . ?
C32 C31 C30 C35 0.9(6) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C64 C63 C62 C61 -0.6(6) . . . . ?
C26 C21 C22 C23 -178.6(4) . . . . ?
C27 C23 C22 C21 -179.8(4) . . . . ?
C38 C35 C34 C33 177.8(4) . . . . ?
C37 C33 C34 C35 -179.6(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.241 0.090 0.215 51.3 1.8 ?
2 0.124 0.364 0.975 13.1 0.0 ?
3 0.259 0.410 0.715 51.3 2.2 ?
4 -0.259 0.590 0.285 51.3 1.8 ?
5 -0.124 0.636 0.025 13.1 0.3 ?
6 0.241 0.910 0.785 51.3 2.2 ?
7 0.376 0.864 0.525 13.1 0.3 ?
8 0.624 0.136 0.475 13.1 0.0 ?
