#------------------------------------------------------------------------------
#$Date: 2025-11-27 23:57:35 +0100 (Thu 27 de Nov de 2025) $
#$Revision: 303456 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/52/7135247.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_7135247
loop_
_publ_author_name
'Rajput, Sagrika'
'PADHAN, SMRUTIRANI'
'M T, Nithya'
'Mukhopadhyay, Sayantan'
'Nembenna, Sharanappa'
_publ_section_title
;
 Nickel-Catalyzed Dehydrogenative Zn--Zn Coupling to a Zn(I) Dimer and Its
 Reactivity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06233K
_journal_year                    2025
_chemical_formula_moiety         'C56 H75 N5 Te Zn, 2(C6 H6)'
_chemical_formula_sum            'C68 H87 N5 Te Zn'
_chemical_formula_weight         1167.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-11-21
_audit_creation_method
;
Olex2 1.5-ac5-021
(compiled 2022.02.15 svn.rf212a0ae for Rigaku Oxford Diffraction, GUI svn.r6439)
;
_audit_update_record
;
2025-11-21 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.490(2)
_cell_angle_beta                 90.601(2)
_cell_angle_gamma                111.293(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3684(3)
_cell_length_b                   12.4059(3)
_cell_length_c                   21.7277(4)
_cell_measurement_reflns_used    48455
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      36.6800
_cell_measurement_theta_min      3.4260
_cell_volume                     3104.57(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  65.00   0.50    3.30    --   -0.82-148.00 -61.00   96
  2  ω    -12.00  62.00   0.50    3.30    --   -0.82  57.00   0.00  148
  3  ω    -70.00   5.00   0.50    3.30    --   -0.82 -19.00  60.00  150
  4  ω    -67.00   3.00   0.50    3.30    --   -0.82 -38.00   0.00  140
  5  ω      8.00  51.00   0.50    3.30    --   -0.82-127.00 161.74   86
  6  ω    -70.00  14.00   0.50    3.30    --   -0.82  -9.00 126.83  168
  7  ω    -23.00  69.00   0.50    3.30    --   -0.82   6.00 131.87  184
  8  ω     -4.00  65.00   0.50    3.30    --   -0.82  38.00 -30.00  138
  9  ω     20.00  89.00   0.50    3.30    --   20.00-152.00 -24.70  138
 10  ω     17.00  86.00   0.50    3.30    --   20.00-148.00  62.01  138
 11  ω     16.00  84.00   0.50    3.30    --   20.00-145.00-164.39  136
 12  ω    -49.00  24.00   0.50    3.30    --   20.00 -26.00 -98.48  146
 13  ω    -42.00  13.00   0.50    3.30    --   -0.82 -77.00-180.00  110
 14  ω    -15.00  34.00   0.50    3.30    --   -0.82 -99.00  30.00   98
 15  ω    -12.00  62.00   0.50    3.30    --   -0.82  57.00-180.00  148
 16  ω    -15.00  34.00   0.50    3.30    --   -0.82 -99.00-120.00   98
 17  ω    -24.00  21.00   0.50    3.30    --   -0.82  77.00  30.00   90
 18  ω     17.00  86.00   0.50    3.30    --   20.00-148.00 -77.15  138
 19  ω    -43.00  37.00   0.50    3.30    --   20.00 -67.00-154.63  160
 20  ω      8.00  71.00   0.50    3.30    --   20.00-127.00 112.90  126
 21  ω     -9.00  58.00   0.50    3.30    --   20.00-107.00 157.23  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            105632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.321
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.434
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         11325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0453
_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)+(0.0384P)²+9.3437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9354
_reflns_number_total             11325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06233k2.cif
_cod_data_source_block           sn-sr-c9-dippteph_auto
_cod_database_code               7135247
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.862
_shelx_estimated_absorpt_t_min   0.841
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Te2) = Uanis(Te1)
2. Others
 Fixed Sof: Te1(0.8) Te2(0.2)
3.a Ternary CH refined with riding coordinates:
 C31(H31), C34(H34), C49(H49), C58(H58), C28(H28), C61(H61), C37(H37), C46(H46)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), C13(H13), C12(H12), C44(H44), C11(H11), C26(H26), C43(H43),
 C56(H56), C24(H24), C25(H25), C42(H42), C6(H6), C54(H54), C7(H7), C67(H67),
 C5(H5A), C66(H66), C55(H55), C73(H73), C74(H74), C72(H72), C4(H4A), C71(H71),
 C8(H8), C68(H68), C75(H75), C64(H64), C65(H65), C70(H70), C69(H69)
3.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C51(H51A,H51B,H51C), C63(H63A,
 H63B,H63C), C48(H48A,H48B,H48C), C29(H29A,H29B,H29C), C47(H47A,H47B,H47C),
 C50(H50A,H50B,H50C), C62(H62A,H62B,H62C), C60(H60A,H60B,H60C), C38(H38A,H38B,
 H38C), C59(H59A,H59B,H59C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Te1 Te 0.90563(5) 0.31339(4) 0.20090(3) 0.02749(14) Uani 0.8 1 d . . P A 1
Zn1 Zn 0.83970(4) 0.47946(3) 0.22007(2) 0.01935(11) Uani 1 1 d . . . . .
N1 N 0.8101(2) 0.5703(2) 0.15562(12) 0.0168(6) Uani 1 1 d . . . . .
N2 N 0.7861(3) 0.5483(2) 0.28826(12) 0.0175(6) Uani 1 1 d . . . . .
N3 N 0.7110(3) 0.6587(2) 0.22219(13) 0.0181(6) Uani 1 1 d . . . . .
N4 N 0.6889(3) 0.6586(2) 0.11790(13) 0.0196(6) Uani 1 1 d . . . . .
H4 H 0.7103 0.6420 0.0814 0.024 Uiso 1 1 calc R U . . .
N5 N 0.7275(3) 0.6948(2) 0.32568(13) 0.0184(6) Uani 1 1 d . . . . .
H5 H 0.7435 0.6764 0.3626 0.022 Uiso 1 1 calc R U . . .
C1 C 0.7380(3) 0.6267(3) 0.16688(15) 0.0170(7) Uani 1 1 d . . . . .
C2 C 0.7434(3) 0.6313(3) 0.27679(15) 0.0178(7) Uani 1 1 d . . . . .
C9 C 0.7955(3) 0.5195(3) 0.35126(15) 0.0185(7) Uani 1 1 d . . . . .
C40 C 0.6071(3) 0.7156(3) 0.11776(15) 0.0203(7) Uani 1 1 d . . . . .
C10 C 0.7008(3) 0.4338(3) 0.37743(16) 0.0211(7) Uani 1 1 d . . . . .
C27 C 0.7830(3) 0.4744(3) 0.05224(16) 0.0211(7) Uani 1 1 d . . . . .
C14 C 0.8984(3) 0.5757(3) 0.38546(16) 0.0219(7) Uani 1 1 d . . . . .
C57 C 0.5805(3) 0.7769(3) 0.34735(17) 0.0248(8) Uani 1 1 d . . . . .
C31 C 0.6755(3) 0.3753(3) 0.07087(16) 0.0250(8) Uani 1 1 d . . . . .
H31 H 0.6650 0.3851 0.1160 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8466(3) 0.5667(3) 0.09298(15) 0.0199(7) Uani 1 1 d . . . . .
C34 C 0.5897(3) 0.3709(3) 0.34072(17) 0.0238(8) Uani 1 1 d . . . . .
H34 H 0.5867 0.4197 0.3053 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9443(3) 0.6587(3) 0.07358(16) 0.0223(7) Uani 1 1 d . . . . .
C45 C 0.4962(3) 0.6611(3) 0.14049(15) 0.0217(7) Uani 1 1 d . . . . .
C3 C 0.9877(4) 0.3137(3) 0.28923(19) 0.0305(9) Uani 1 1 d . . . . .
C13 C 0.9051(3) 0.5424(3) 0.44583(17) 0.0269(8) Uani 1 1 d . . . . .
H13 H 0.9744 0.5791 0.4695 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8131(4) 0.4575(3) 0.47159(17) 0.0285(8) Uani 1 1 d . . . . .
H12 H 0.8193 0.4360 0.5127 0.034 Uiso 1 1 calc R U . . .
C53 C 0.7565(3) 0.8902(3) 0.29390(16) 0.0245(8) Uani 1 1 d . . . . .
C44 C 0.4182(4) 0.7185(3) 0.13658(16) 0.0265(8) Uani 1 1 d . . . . .
H44 H 0.3431 0.6845 0.1533 0.032 Uiso 1 1 calc R U . . .
C52 C 0.6872(3) 0.7887(3) 0.32177(16) 0.0207(7) Uani 1 1 d . . . . .
C49 C 0.4535(3) 0.5393(3) 0.16506(16) 0.0245(8) Uani 1 1 d . . . . .
H49 H 0.5180 0.5090 0.1618 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7118(3) 0.4034(3) 0.43783(17) 0.0266(8) Uani 1 1 d . . . . .
H11 H 0.6488 0.3447 0.4560 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6395(3) 0.8232(3) 0.08974(16) 0.0245(8) Uani 1 1 d . . . . .
C58 C 0.8803(4) 0.9087(3) 0.27600(17) 0.0276(8) Uani 1 1 d . . . . .
H58 H 0.8843 0.8306 0.2674 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8202(3) 0.4787(3) -0.00886(16) 0.0250(8) Uani 1 1 d . . . . .
H26 H 0.7791 0.4176 -0.0372 0.030 Uiso 1 1 calc R U . . .
C28 C 1.0157(3) 0.7526(3) 0.11966(17) 0.0265(8) Uani 1 1 d . . . . .
H28 H 0.9612 0.7649 0.1503 0.032 Uiso 1 1 calc R U . . .
C61 C 0.5145(3) 0.6709(3) 0.38384(18) 0.0287(8) Uani 1 1 d . . . . .
H61 H 0.5245 0.6027 0.3627 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5678(3) 0.3774(3) 0.03712(18) 0.0298(9) Uani 1 1 d . . . . .
H33A H 0.5604 0.4526 0.0447 0.045 Uiso 1 1 calc R U . . .
H33B H 0.4990 0.3159 0.0521 0.045 Uiso 1 1 calc R U . . .
H33C H 0.5748 0.3652 -0.0072 0.045 Uiso 1 1 calc R U . . .
C37 C 1.0017(3) 0.6699(3) 0.35813(18) 0.0263(8) Uani 1 1 d . . . . .
H37 H 0.9719 0.7079 0.3255 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4482(4) 0.8238(3) 0.10879(18) 0.0303(9) Uani 1 1 d . . . . .
H43 H 0.3935 0.8611 0.1058 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7594(4) 0.8780(3) 0.06261(17) 0.0274(8) Uani 1 1 d . . . . .
H46 H 0.8144 0.8542 0.0879 0.033 Uiso 1 1 calc R U . . .
C56 C 0.5394(4) 0.8666(4) 0.3399(2) 0.0360(10) Uani 1 1 d . . . . .
H56 H 0.4662 0.8604 0.3557 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9765(3) 0.6584(3) 0.01244(17) 0.0272(8) Uani 1 1 d . . . . .
H24 H 1.0419 0.7203 -0.0016 0.033 Uiso 1 1 calc R U . . .
C25 C 0.9143(3) 0.5688(4) -0.02839(17) 0.0283(8) Uani 1 1 d . . . . .
H25 H 0.9371 0.5700 -0.0701 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5576(4) 0.8749(3) 0.08535(18) 0.0290(8) Uani 1 1 d . . . . .
H42 H 0.5772 0.9469 0.0658 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4799(4) 0.3476(4) 0.37727(19) 0.0322(9) Uani 1 1 d . . . . .
H36A H 0.4782 0.2951 0.4105 0.048 Uiso 1 1 calc R U . . .
H36B H 0.4119 0.3120 0.3500 0.048 Uiso 1 1 calc R U . . .
H36C H 0.4788 0.4207 0.3949 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9226(4) 0.2901(3) 0.34257(19) 0.0329(9) Uani 1 1 d . . . . .
H6 H 0.8419 0.2759 0.3405 0.040 Uiso 1 1 calc R U . . .
C39 C 1.0837(4) 0.6170(4) 0.3280(2) 0.0370(10) Uani 1 1 d . . . . .
H39A H 1.1095 0.5744 0.3586 0.055 Uiso 1 1 calc R U . . .
H39B H 1.1512 0.6789 0.3121 0.055 Uiso 1 1 calc R U . . .
H39C H 1.0426 0.5640 0.2940 0.055 Uiso 1 1 calc R U . . .
C54 C 0.7124(4) 0.9777(3) 0.2876(2) 0.0353(10) Uani 1 1 d . . . . .
H54 H 0.7571 1.0469 0.2680 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6888(4) 0.2582(3) 0.05996(19) 0.0353(10) Uani 1 1 d . . . . .
H32A H 0.6962 0.2451 0.0158 0.053 Uiso 1 1 calc R U . . .
H32B H 0.6203 0.1964 0.0751 0.053 Uiso 1 1 calc R U . . .
H32C H 0.7583 0.2582 0.0820 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5920(4) 0.2560(4) 0.3147(2) 0.0388(10) Uani 1 1 d . . . . .
H35A H 0.6602 0.2708 0.2890 0.058 Uiso 1 1 calc R U . . .
H35B H 0.5214 0.2166 0.2897 0.058 Uiso 1 1 calc R U . . .
H35C H 0.5957 0.2069 0.3487 0.058 Uiso 1 1 calc R U . . .
C30 C 1.1008(4) 0.7114(4) 0.1545(2) 0.0369(10) Uani 1 1 d . . . . .
H30A H 1.0585 0.6359 0.1719 0.055 Uiso 1 1 calc R U . . .
H30B H 1.1393 0.7675 0.1878 0.055 Uiso 1 1 calc R U . . .
H30C H 1.1591 0.7044 0.1261 0.055 Uiso 1 1 calc R U . . .
C51 C 0.3505(4) 0.4592(3) 0.12664(18) 0.0310(9) Uani 1 1 d . . . . .
H51A H 0.2832 0.4817 0.1331 0.046 Uiso 1 1 calc R U . . .
H51B H 0.3320 0.3792 0.1391 0.046 Uiso 1 1 calc R U . . .
H51C H 0.3702 0.4651 0.0830 0.046 Uiso 1 1 calc R U . . .
C63 C 0.5685(4) 0.6827(4) 0.44881(18) 0.0373(10) Uani 1 1 d . . . . .
H63A H 0.6506 0.6928 0.4458 0.056 Uiso 1 1 calc R U . . .
H63B H 0.5276 0.6128 0.4715 0.056 Uiso 1 1 calc R U . . .
H63C H 0.5619 0.7502 0.4706 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7617(4) 0.8333(4) -0.00349(19) 0.0350(9) Uani 1 1 d . . . . .
H48A H 0.7365 0.7487 -0.0042 0.052 Uiso 1 1 calc R U . . .
H48B H 0.8408 0.8663 -0.0189 0.052 Uiso 1 1 calc R U . . .
H48C H 0.7093 0.8563 -0.0297 0.052 Uiso 1 1 calc R U . . .
C29 C 1.0816(4) 0.8692(4) 0.0913(2) 0.0391(10) Uani 1 1 d . . . . .
H29A H 1.1397 0.8610 0.0632 0.059 Uiso 1 1 calc R U . . .
H29B H 1.1203 0.9264 0.1241 0.059 Uiso 1 1 calc R U . . .
H29C H 1.0269 0.8948 0.0685 0.059 Uiso 1 1 calc R U . . .
C47 C 0.8043(4) 1.0108(4) 0.0645(2) 0.0404(10) Uani 1 1 d . . . . .
H47A H 0.7586 1.0372 0.0355 0.061 Uiso 1 1 calc R U . . .
H47B H 0.8860 1.0412 0.0530 0.061 Uiso 1 1 calc R U . . .
H47C H 0.7968 1.0389 0.1062 0.061 Uiso 1 1 calc R U . . .
C50 C 0.4212(4) 0.5392(4) 0.23294(18) 0.0338(9) Uani 1 1 d . . . . .
H50A H 0.4865 0.5945 0.2567 0.051 Uiso 1 1 calc R U . . .
H50B H 0.4032 0.4615 0.2488 0.051 Uiso 1 1 calc R U . . .
H50C H 0.3532 0.5615 0.2368 0.051 Uiso 1 1 calc R U . . .
C7 C 1.1041(4) 0.3332(4) 0.2931(2) 0.0420(11) Uani 1 1 d . . . . .
H7 H 1.1486 0.3485 0.2568 0.050 Uiso 1 1 calc R U . . .
C67 C 0.3677(5) 0.9890(4) 0.2222(2) 0.0437(11) Uani 1 1 d . . . . .
H67 H 0.3895 0.9234 0.2254 0.052 Uiso 1 1 calc R U . . .
C5 C 0.9760(5) 0.2873(4) 0.3987(2) 0.0428(11) Uani 1 1 d . . . . .
H5A H 0.9317 0.2713 0.4351 0.051 Uiso 1 1 calc R U . . .
C66 C 0.2813(5) 1.0012(4) 0.2586(2) 0.0467(12) Uani 1 1 d . . . . .
H66 H 0.2425 0.9429 0.2867 0.056 Uiso 1 1 calc R U . . .
C55 C 0.6058(4) 0.9654(4) 0.3093(2) 0.0438(12) Uani 1 1 d . . . . .
H55 H 0.5761 1.0252 0.3034 0.053 Uiso 1 1 calc R U . . .
C62 C 0.3843(4) 0.6452(4) 0.3873(2) 0.0449(12) Uani 1 1 d . . . . .
H62A H 0.3711 0.7063 0.4120 0.067 Uiso 1 1 calc R U . . .
H62B H 0.3464 0.5705 0.4065 0.067 Uiso 1 1 calc R U . . .
H62C H 0.3519 0.6422 0.3457 0.067 Uiso 1 1 calc R U . . .
C60 C 0.9202(5) 0.9789(4) 0.2186(2) 0.0468(12) Uani 1 1 d . . . . .
H60A H 0.8606 0.9492 0.1860 0.070 Uiso 1 1 calc R U . . .
H60B H 0.9928 0.9723 0.2047 0.070 Uiso 1 1 calc R U . . .
H60C H 0.9331 1.0603 0.2281 0.070 Uiso 1 1 calc R U . . .
C73 C 0.2408(5) 1.0786(4) 0.4375(3) 0.0538(14) Uani 1 1 d . . . . .
H73 H 0.2188 1.1230 0.4084 0.065 Uiso 1 1 calc R U . . .
C74 C 0.1836(5) 1.0521(4) 0.4935(3) 0.0563(15) Uani 1 1 d . . . . .
H74 H 0.1219 1.0779 0.5025 0.068 Uiso 1 1 calc R U . . .
C72 C 0.3278(5) 1.0399(4) 0.4256(2) 0.0531(14) Uani 1 1 d . . . . .
H72 H 0.3678 1.0585 0.3879 0.064 Uiso 1 1 calc R U . . .
C4 C 1.0925(5) 0.3076(4) 0.4019(2) 0.0520(14) Uani 1 1 d . . . . .
H4A H 1.1286 0.3056 0.4405 0.062 Uiso 1 1 calc R U . . .
C71 C 0.3590(4) 0.9752(5) 0.4662(3) 0.0542(14) Uani 1 1 d . . . . .
H71 H 0.4186 0.9467 0.4564 0.065 Uiso 1 1 calc R U . . .
C38 C 1.0698(4) 0.7627(4) 0.4058(2) 0.0471(12) Uani 1 1 d . . . . .
H38A H 1.0169 0.7932 0.4269 0.071 Uiso 1 1 calc R U . . .
H38B H 1.1295 0.8256 0.3852 0.071 Uiso 1 1 calc R U . . .
H38C H 1.1069 0.7289 0.4359 0.071 Uiso 1 1 calc R U . . .
C8 C 1.1577(4) 0.3308(4) 0.3493(3) 0.0495(12) Uani 1 1 d . . . . .
H8 H 1.2385 0.3451 0.3516 0.059 Uiso 1 1 calc R U . . .
C59 C 0.9625(4) 0.9642(4) 0.3310(2) 0.0444(11) Uani 1 1 d . . . . .
H59A H 0.9672 1.0442 0.3378 0.067 Uiso 1 1 calc R U . . .
H59B H 1.0400 0.9637 0.3224 0.067 Uiso 1 1 calc R U . . .
H59C H 0.9329 0.9201 0.3679 0.067 Uiso 1 1 calc R U . . .
C68 C 0.4215(5) 1.0739(4) 0.1812(2) 0.0514(13) Uani 1 1 d . . . . .
H68 H 0.4808 1.0668 0.1558 0.062 Uiso 1 1 calc R U . . .
C75 C 0.2173(5) 0.9886(4) 0.5354(2) 0.0550(14) Uani 1 1 d . . . . .
H75 H 0.1797 0.9713 0.5738 0.066 Uiso 1 1 calc R U . . .
C64 C 0.3059(5) 1.1800(5) 0.2140(2) 0.0531(13) Uani 1 1 d . . . . .
H64 H 0.2858 1.2468 0.2114 0.064 Uiso 1 1 calc R U . . .
C65 C 0.2513(5) 1.0971(4) 0.2542(3) 0.0515(13) Uani 1 1 d . . . . .
H65 H 0.1923 1.1052 0.2794 0.062 Uiso 1 1 calc R U . . .
C70 C 0.3045(5) 0.9507(5) 0.5217(2) 0.0582(14) Uani 1 1 d . . . . .
H70 H 0.3280 0.9070 0.5506 0.070 Uiso 1 1 calc R U . . .
C69 C 0.3899(6) 1.1680(5) 0.1770(2) 0.0584(15) Uani 1 1 d . . . . .
H69 H 0.4265 1.2257 0.1482 0.070 Uiso 1 1 calc R U . . .
Te2 Te 0.9345(3) 0.3399(3) 0.20456(17) 0.02749(14) Uani 0.2 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
C3 Te1 Zn1 99.25(10) . . ?
N1 Zn1 Te1 123.87(8) . . ?
N1 Zn1 Te2 124.31(12) . . ?
N2 Zn1 Te1 138.01(9) . . ?
N2 Zn1 N1 97.73(11) . . ?
N2 Zn1 Te2 137.72(12) . . ?
C1 N1 Zn1 118.5(2) . . ?
C1 N1 C22 117.2(3) . . ?
C22 N1 Zn1 123.5(2) . . ?
C2 N2 Zn1 118.6(2) . . ?
C2 N2 C9 118.2(3) . . ?
C9 N2 Zn1 123.1(2) . . ?
C2 N3 C1 126.0(3) . . ?
C1 N4 H4 115.8 . . ?
C1 N4 C40 128.5(3) . . ?
C40 N4 H4 115.8 . . ?
C2 N5 H5 117.3 . . ?
C2 N5 C52 125.3(3) . . ?
C52 N5 H5 117.3 . . ?
N1 C1 N4 117.8(3) . . ?
N3 C1 N1 126.7(3) . . ?
N3 C1 N4 115.5(3) . . ?
N2 C2 N5 117.9(3) . . ?
N3 C2 N2 127.6(3) . . ?
N3 C2 N5 114.5(3) . . ?
C10 C9 N2 118.9(3) . . ?
C14 C9 N2 120.3(3) . . ?
C14 C9 C10 120.9(3) . . ?
C45 C40 N4 120.4(3) . . ?
C45 C40 C41 121.7(3) . . ?
C41 C40 N4 117.7(3) . . ?
C9 C10 C34 121.5(3) . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C34 119.8(3) . . ?
C22 C27 C31 123.0(3) . . ?
C26 C27 C31 119.4(3) . . ?
C26 C27 C22 117.5(3) . . ?
C9 C14 C37 121.7(3) . . ?
C13 C14 C9 118.3(3) . . ?
C13 C14 C37 120.0(3) . . ?
C52 C57 C61 120.4(3) . . ?
C56 C57 C52 117.8(4) . . ?
C56 C57 C61 121.8(4) . . ?
C27 C31 H31 107.9 . . ?
C27 C31 C33 111.1(3) . . ?
C27 C31 C32 111.4(3) . . ?
C33 C31 H31 107.9 . . ?
C33 C31 C32 110.5(3) . . ?
C32 C31 H31 107.9 . . ?
C27 C22 N1 120.3(3) . . ?
C23 C22 N1 118.2(3) . . ?
C23 C22 C27 121.4(3) . . ?
C10 C34 H34 108.0 . . ?
C10 C34 C36 114.1(3) . . ?
C10 C34 C35 109.5(3) . . ?
C36 C34 H34 108.0 . . ?
C36 C34 C35 109.0(3) . . ?
C35 C34 H34 108.0 . . ?
C22 C23 C28 120.1(3) . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 C28 121.4(3) . . ?
C40 C45 C44 118.0(3) . . ?
C40 C45 C49 123.4(3) . . ?
C44 C45 C49 118.5(3) . . ?
C6 C3 Te1 120.6(3) . . ?
C6 C3 Te2 127.2(3) . . ?
C7 C3 Te1 120.2(3) . . ?
C7 C3 C6 119.2(4) . . ?
C7 C3 Te2 113.3(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C52 C53 C58 121.0(3) . . ?
C54 C53 C52 118.1(4) . . ?
C54 C53 C58 120.7(4) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 C45 121.1(4) . . ?
C43 C44 H44 119.5 . . ?
C57 C52 N5 118.7(3) . . ?
C57 C52 C53 122.1(3) . . ?
C53 C52 N5 119.3(3) . . ?
C45 C49 H49 108.1 . . ?
C45 C49 C51 110.8(3) . . ?
C45 C49 C50 111.4(3) . . ?
C51 C49 H49 108.1 . . ?
C51 C49 C50 110.3(3) . . ?
C50 C49 H49 108.1 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C40 C41 C46 120.6(3) . . ?
C42 C41 C40 118.0(4) . . ?
C42 C41 C46 121.4(3) . . ?
C53 C58 H58 107.4 . . ?
C53 C58 C60 114.4(4) . . ?
C53 C58 C59 109.2(3) . . ?
C60 C58 H58 107.4 . . ?
C60 C58 C59 110.8(4) . . ?
C59 C58 H58 107.4 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C23 C28 H28 107.6 . . ?
C23 C28 C30 109.7(3) . . ?
C23 C28 C29 114.3(3) . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C29 C28 C30 109.7(3) . . ?
C57 C61 H61 107.3 . . ?
C57 C61 C63 109.9(3) . . ?
C57 C61 C62 114.2(4) . . ?
C63 C61 H61 107.3 . . ?
C62 C61 H61 107.3 . . ?
C62 C61 C63 110.4(3) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C37 H37 108.1 . . ?
C14 C37 C39 110.4(3) . . ?
C14 C37 C38 112.6(3) . . ?
C39 C37 H37 108.1 . . ?
C38 C37 H37 108.1 . . ?
C38 C37 C39 109.2(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.9(4) . . ?
C42 C43 H43 120.1 . . ?
C41 C46 H46 107.5 . . ?
C41 C46 C48 111.2(3) . . ?
C41 C46 C47 113.2(3) . . ?
C48 C46 H46 107.5 . . ?
C48 C46 C47 109.7(3) . . ?
C47 C46 H46 107.5 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.1(4) . . ?
C55 C56 H56 120.0 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(4) . . ?
C43 C42 H42 119.3 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C6 H6 120.0 . . ?
C5 C6 C3 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.7(4) . . ?
C55 C54 H54 119.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C3 C7 H7 119.5 . . ?
C3 C7 C8 120.9(5) . . ?
C8 C7 H7 119.5 . . ?
C66 C67 H67 120.6 . . ?
C68 C67 H67 120.6 . . ?
C68 C67 C66 118.8(4) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5A 119.9 . . ?
C67 C66 H66 119.9 . . ?
C65 C66 C67 120.2(4) . . ?
C65 C66 H66 119.9 . . ?
C56 C55 H55 119.5 . . ?
C54 C55 C56 121.1(4) . . ?
C54 C55 H55 119.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C74 C73 H73 120.5 . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 119.0(5) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 C73 119.7(5) . . ?
C75 C74 H74 120.1 . . ?
C73 C72 H72 119.4 . . ?
C71 C72 C73 121.2(5) . . ?
C71 C72 H72 119.4 . . ?
C5 C4 H4A 119.8 . . ?
C5 C4 C8 120.3(5) . . ?
C8 C4 H4A 119.8 . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C70 120.0(5) . . ?
C70 C71 H71 120.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 C8 H8 120.3 . . ?
C4 C8 C7 119.4(5) . . ?
C4 C8 H8 120.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.1(5) . . ?
C69 C68 H68 119.9 . . ?
C74 C75 H75 120.2 . . ?
C70 C75 C74 119.7(5) . . ?
C70 C75 H75 120.2 . . ?
C65 C64 H64 119.9 . . ?
C65 C64 C69 120.2(5) . . ?
C69 C64 H64 119.9 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.1(5) . . ?
C64 C65 H65 120.0 . . ?
C71 C70 H70 119.8 . . ?
C75 C70 C71 120.4(5) . . ?
C75 C70 H70 119.8 . . ?
C68 C69 C64 120.5(5) . . ?
C68 C69 H69 119.7 . . ?
C64 C69 H69 119.7 . . ?
C3 Te2 Zn1 105.63(18) . . ?
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 Zn1 2.5031(8) . ?
Te1 C3 2.161(4) . ?
Zn1 N1 1.933(3) . ?
Zn1 N2 1.931(3) . ?
Zn1 Te2 2.437(4) . ?
N1 C1 1.340(4) . ?
N1 C22 1.443(4) . ?
N2 C2 1.344(4) . ?
N2 C9 1.437(4) . ?
N3 C1 1.339(4) . ?
N3 C2 1.339(4) . ?
N4 H4 0.8800 . ?
N4 C1 1.356(4) . ?
N4 C40 1.430(4) . ?
N5 H5 0.8800 . ?
N5 C2 1.364(4) . ?
N5 C52 1.428(4) . ?
C9 C10 1.403(5) . ?
C9 C14 1.402(5) . ?
C40 C45 1.392(5) . ?
C40 C41 1.405(5) . ?
C10 C34 1.516(5) . ?
C10 C11 1.394(5) . ?
C27 C31 1.514(5) . ?
C27 C22 1.411(5) . ?
C27 C26 1.405(5) . ?
C14 C13 1.396(5) . ?
C14 C37 1.524(5) . ?
C57 C52 1.397(5) . ?
C57 C61 1.520(5) . ?
C57 C56 1.393(5) . ?
C31 H31 1.0000 . ?
C31 C33 1.523(5) . ?
C31 C32 1.533(5) . ?
C22 C23 1.406(5) . ?
C34 H34 1.0000 . ?
C34 C36 1.519(5) . ?
C34 C35 1.530(5) . ?
C23 C28 1.521(5) . ?
C23 C24 1.391(5) . ?
C45 C44 1.395(5) . ?
C45 C49 1.521(5) . ?
C3 C6 1.394(6) . ?
C3 C7 1.371(6) . ?
C3 Te2 2.021(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.375(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(6) . ?
C53 C52 1.398(5) . ?
C53 C58 1.520(6) . ?
C53 C54 1.389(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(6) . ?
C49 H49 1.0000 . ?
C49 C51 1.524(5) . ?
C49 C50 1.532(5) . ?
C11 H11 0.9500 . ?
C41 C46 1.522(6) . ?
C41 C42 1.385(5) . ?
C58 H58 1.0000 . ?
C58 C60 1.521(6) . ?
C58 C59 1.536(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.369(6) . ?
C28 H28 1.0000 . ?
C28 C30 1.528(6) . ?
C28 C29 1.528(5) . ?
C61 H61 1.0000 . ?
C61 C63 1.536(6) . ?
C61 C62 1.527(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C39 1.537(6) . ?
C37 C38 1.524(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.379(6) . ?
C46 H46 1.0000 . ?
C46 C48 1.530(5) . ?
C46 C47 1.535(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.394(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(6) . ?
C25 H25 0.9500 . ?
C42 H42 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.389(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.362(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.391(7) . ?
C67 H67 0.9500 . ?
C67 C66 1.386(7) . ?
C67 C68 1.377(7) . ?
C5 H5A 0.9500 . ?
C5 C4 1.370(7) . ?
C66 H66 0.9500 . ?
C66 C65 1.374(7) . ?
C55 H55 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.399(8) . ?
C73 C72 1.354(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.376(8) . ?
C72 H72 0.9500 . ?
C72 C71 1.352(8) . ?
C4 H4A 0.9500 . ?
C4 C8 1.381(8) . ?
C71 H71 0.9500 . ?
C71 C70 1.374(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C8 H8 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C69 1.365(7) . ?
C75 H75 0.9500 . ?
C75 C70 1.357(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.353(7) . ?
C64 C69 1.367(8) . ?
C65 H65 0.9500 . ?
C70 H70 0.9500 . ?
C69 H69 0.9500 . ?
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 C3 C6 C5 178.1(3) . . . . ?
Te1 C3 C7 C8 -178.4(3) . . . . ?
Zn1 N1 C1 N3 22.7(5) . . . . ?
Zn1 N1 C1 N4 -159.4(2) . . . . ?
Zn1 N1 C22 C27 78.7(4) . . . . ?
Zn1 N1 C22 C23 -103.1(3) . . . . ?
Zn1 N2 C2 N3 14.5(5) . . . . ?
Zn1 N2 C2 N5 -167.2(2) . . . . ?
Zn1 N2 C9 C10 -94.5(3) . . . . ?
Zn1 N2 C9 C14 84.8(3) . . . . ?
N1 C22 C23 C28 6.0(5) . . . . ?
N1 C22 C23 C24 -177.0(3) . . . . ?
N2 C9 C10 C34 0.3(5) . . . . ?
N2 C9 C10 C11 177.8(3) . . . . ?
N2 C9 C14 C13 -177.9(3) . . . . ?
N2 C9 C14 C37 1.4(5) . . . . ?
N4 C40 C45 C44 -177.1(3) . . . . ?
N4 C40 C45 C49 -1.5(5) . . . . ?
N4 C40 C41 C46 -2.0(5) . . . . ?
N4 C40 C41 C42 175.3(3) . . . . ?
C1 N1 C22 C27 -91.3(4) . . . . ?
C1 N1 C22 C23 86.8(4) . . . . ?
C1 N3 C2 N2 -15.8(6) . . . . ?
C1 N3 C2 N5 165.9(3) . . . . ?
C1 N4 C40 C45 -64.8(5) . . . . ?
C1 N4 C40 C41 120.1(4) . . . . ?
C2 N2 C9 C10 89.1(4) . . . . ?
C2 N2 C9 C14 -91.7(4) . . . . ?
C2 N3 C1 N1 -6.2(6) . . . . ?
C2 N3 C1 N4 175.8(3) . . . . ?
C2 N5 C52 C57 115.2(4) . . . . ?
C2 N5 C52 C53 -66.3(5) . . . . ?
C9 N2 C2 N3 -168.9(3) . . . . ?
C9 N2 C2 N5 9.4(5) . . . . ?
C9 C10 C34 C36 -141.2(3) . . . . ?
C9 C10 C34 C35 96.3(4) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C9 C14 C13 C12 -0.5(5) . . . . ?
C9 C14 C37 C39 -90.8(4) . . . . ?
C9 C14 C37 C38 146.8(4) . . . . ?
C40 N4 C1 N1 177.8(3) . . . . ?
C40 N4 C1 N3 -4.1(5) . . . . ?
C40 C45 C44 C43 2.6(5) . . . . ?
C40 C45 C49 C51 -117.9(4) . . . . ?
C40 C45 C49 C50 118.8(4) . . . . ?
C40 C41 C46 C48 85.5(4) . . . . ?
C40 C41 C46 C47 -150.4(3) . . . . ?
C40 C41 C42 C43 1.3(5) . . . . ?
C10 C9 C14 C13 1.3(5) . . . . ?
C10 C9 C14 C37 -179.3(3) . . . . ?
C27 C22 C23 C28 -175.8(3) . . . . ?
C27 C22 C23 C24 1.1(5) . . . . ?
C27 C26 C25 C24 0.7(6) . . . . ?
C14 C9 C10 C34 -178.9(3) . . . . ?
C14 C9 C10 C11 -1.5(5) . . . . ?
C14 C13 C12 C11 0.0(6) . . . . ?
C57 C56 C55 C54 -1.7(7) . . . . ?
C31 C27 C22 N1 -0.3(5) . . . . ?
C31 C27 C22 C23 -178.4(3) . . . . ?
C31 C27 C26 C25 177.5(3) . . . . ?
C22 N1 C1 N3 -166.8(3) . . . . ?
C22 N1 C1 N4 11.2(5) . . . . ?
C22 C27 C31 C33 113.1(4) . . . . ?
C22 C27 C31 C32 -123.3(4) . . . . ?
C22 C27 C26 C25 -0.2(5) . . . . ?
C22 C23 C28 C30 82.1(4) . . . . ?
C22 C23 C28 C29 -154.2(3) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C34 C10 C11 C12 178.4(3) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C45 C40 C41 C46 -177.1(3) . . . . ?
C45 C40 C41 C42 0.2(5) . . . . ?
C45 C44 C43 C42 -1.2(6) . . . . ?
C3 C6 C5 C4 -0.1(6) . . . . ?
C3 C7 C8 C4 0.5(7) . . . . ?
C13 C14 C37 C39 88.6(4) . . . . ?
C13 C14 C37 C38 -33.8(5) . . . . ?
C13 C12 C11 C10 -0.2(6) . . . . ?
C53 C54 C55 C56 1.9(7) . . . . ?
C44 C45 C49 C51 57.6(4) . . . . ?
C44 C45 C49 C50 -65.7(4) . . . . ?
C44 C43 C42 C41 -0.8(6) . . . . ?
C52 N5 C2 N2 177.6(3) . . . . ?
C52 N5 C2 N3 -3.9(5) . . . . ?
C52 C57 C61 C63 77.9(4) . . . . ?
C52 C57 C61 C62 -157.3(3) . . . . ?
C52 C57 C56 C55 -1.7(6) . . . . ?
C52 C53 C58 C60 147.2(4) . . . . ?
C52 C53 C58 C59 -88.0(4) . . . . ?
C52 C53 C54 C55 1.4(6) . . . . ?
C49 C45 C44 C43 -173.1(3) . . . . ?
C11 C10 C34 C36 41.4(5) . . . . ?
C11 C10 C34 C35 -81.1(4) . . . . ?
C41 C40 C45 C44 -2.1(5) . . . . ?
C41 C40 C45 C49 173.4(3) . . . . ?
C58 C53 C52 N5 -8.7(5) . . . . ?
C58 C53 C52 C57 169.7(3) . . . . ?
C58 C53 C54 C55 -173.4(4) . . . . ?
C26 C27 C31 C33 -64.5(4) . . . . ?
C26 C27 C31 C32 59.2(4) . . . . ?
C26 C27 C22 N1 177.3(3) . . . . ?
C26 C27 C22 C23 -0.8(5) . . . . ?
C28 C23 C24 C25 176.4(3) . . . . ?
C61 C57 C52 N5 5.8(5) . . . . ?
C61 C57 C52 C53 -172.7(3) . . . . ?
C61 C57 C56 C55 176.1(4) . . . . ?
C37 C14 C13 C12 -179.9(3) . . . . ?
C46 C41 C42 C43 178.6(3) . . . . ?
C56 C57 C52 N5 -176.3(3) . . . . ?
C56 C57 C52 C53 5.2(5) . . . . ?
C56 C57 C61 C63 -99.9(4) . . . . ?
C56 C57 C61 C62 24.8(5) . . . . ?
C24 C23 C28 C30 -94.8(4) . . . . ?
C24 C23 C28 C29 28.9(5) . . . . ?
C42 C41 C46 C48 -91.7(4) . . . . ?
C42 C41 C46 C47 32.4(5) . . . . ?
C6 C3 C7 C8 -0.7(6) . . . . ?
C6 C5 C4 C8 0.0(7) . . . . ?
C54 C53 C52 N5 176.5(3) . . . . ?
C54 C53 C52 C57 -5.1(5) . . . . ?
C54 C53 C58 C60 -38.2(5) . . . . ?
C54 C53 C58 C59 86.7(5) . . . . ?
C7 C3 C6 C5 0.5(6) . . . . ?
C67 C66 C65 C64 0.3(8) . . . . ?
C67 C68 C69 C64 1.0(9) . . . . ?
C5 C4 C8 C7 -0.2(7) . . . . ?
C66 C67 C68 C69 0.2(8) . . . . ?
C73 C74 C75 C70 -1.0(8) . . . . ?
C73 C72 C71 C70 -2.1(8) . . . . ?
C74 C73 C72 C71 0.9(7) . . . . ?
C74 C75 C70 C71 -0.2(8) . . . . ?
C72 C73 C74 C75 0.6(7) . . . . ?
C72 C71 C70 C75 1.7(8) . . . . ?
C68 C67 C66 C65 -0.9(7) . . . . ?
C65 C64 C69 C68 -1.5(9) . . . . ?
C69 C64 C65 C66 0.9(9) . . . . ?
Te2 C3 C6 C5 -172.7(3) . . . . ?
Te2 C3 C7 C8 173.4(4) . . . . ?
