#------------------------------------------------------------------------------
#$Date: 2025-11-27 23:57:35 +0100 (Thu 27 de Nov de 2025) $
#$Revision: 303456 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/52/7135242.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_7135242
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         'C84 H110 N10 O2 Zn2, 2(C6 H6)'
_chemical_formula_sum            'C96 H122 N10 O2 Zn2'
_chemical_formula_weight         1578.77
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-10-06
_audit_creation_method
;
Olex2 1.5-ac5-021
(compiled 2022.02.15 svn.rf212a0ae for Rigaku Oxford Diffraction, GUI svn.r6439)
;
_audit_update_record
;
2025-10-20 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                106.138(3)
_cell_angle_beta                 108.774(3)
_cell_angle_gamma                91.802(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0595(4)
_cell_length_b                   12.8394(4)
_cell_length_c                   15.0633(5)
_cell_measurement_reflns_used    16006
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.9380
_cell_measurement_theta_min      3.5490
_cell_volume                     2102.42(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
'olex2.solve 1.5-ac5-021 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  38.00   0.50    9.56    --    1.08-102.00  -9.00  102
  2  ω    -13.00  34.00   0.50    9.56    --   -2.25-102.00  -9.00   94
  3  ω     -5.00  64.00   0.50    9.56    --   -2.25  37.00-150.00  138
  4  ω     -5.00  64.00   0.50    9.56    --   -2.25  37.00 -30.00  138
  5  ω    -42.00  21.00   0.50    9.56    --   -2.25 -77.00-150.00  126
  6  ω     -5.00  64.00   0.50    9.56    --   -2.25  37.00  90.00  138
  7  ω    -68.00   3.00   0.50    9.56    --    1.08 -19.00   0.00  142
  8  ω    -25.00  21.00   0.50    9.56    --   -2.25  77.00 150.00   92
  9  ω    -25.00  21.00   0.50    9.56    --   -2.25  77.00  30.00   92
;
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31839
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.333
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54786
_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    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_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         -0.843
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7674
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0529
_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)+(0.0889P)²+1.1104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6393
_reflns_number_total             7674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06233k2.cif
_cod_data_source_block           sn-sr-c8-znoh_auto
_cod_database_code               7135242
_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   0.901
_shelx_estimated_absorpt_t_min   0.885
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.8 with sigma of 0.02
3. Rigid bond restraints
 C3, C8, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C4) = Uanis(C8)
5.a Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C46(H46a,H46b), C24(H24a,H24b), C26(H26a,H26b), C38(H38a,
 H38b), C48(H48a,H48b), C22(H22a,H22b), C36(H36a,H36b)
5.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), C7(H7), C19(H19), C20(H20), C44(H44), C18(H18), C5(H5a),
 C43(H43), C34(H34), C42(H42), C53(H53), C6(H6), C33(H33), C52(H52), C51(H51),
 C50(H50), C54(H54), C55(H55), C32(H32)
5.c Idealised Me refined as rotating group:
 C49(H49a,H49b,H49c), C25(H25a,H25b,H25c), C47(H47a,H47b,H47c), C29(H29a,H29b,
 H29c), C39(H39a,H39b,H39c), C27(H27a,H27b,H27c), C23(H23a,H23b,H23c), C37(H37a,
 H37b,H37c)
;
_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
Zn Zn 0.53607(3) 0.54035(2) 0.60932(2) 0.01912(13) Uani 1 1 d . . . . .
O1 O 0.40626(17) 0.44322(17) 0.49745(13) 0.0220(4) Uani 1 1 d D . . . .
N2 N 0.51711(19) 0.67763(18) 0.69990(15) 0.0185(5) Uani 1 1 d . . . . .
N1 N 0.63298(19) 0.48481(19) 0.71582(15) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.77505(19) 0.52205(19) 0.87246(15) 0.0198(5) Uani 1 1 d . . . . .
H4 H 0.7823 0.4519 0.8580 0.024 Uiso 1 1 calc R U . . .
N3 N 0.67847(19) 0.66174(18) 0.83727(15) 0.0199(5) Uani 1 1 d . . . . .
N5 N 0.5902(2) 0.81492(19) 0.85072(16) 0.0223(5) Uani 1 1 d . . . . .
H5 H 0.5451 0.8580 0.8232 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6528(2) 0.3733(2) 0.70138(18) 0.0218(3) Uani 1 1 d . U . . .
C8 C 0.7305(2) 0.3317(2) 0.65240(18) 0.0218(3) Uani 1 1 d . U . . .
C16 C 0.4332(2) 0.7498(2) 0.67055(18) 0.0208(6) Uani 1 1 d . . . . .
C1 C 0.6918(2) 0.5569(2) 0.80424(18) 0.0174(5) Uani 1 1 d . . . . .
C4 C 0.5927(2) 0.3059(2) 0.73549(18) 0.0218(3) Uani 1 1 d . U . . .
C2 C 0.5941(2) 0.7131(2) 0.79225(19) 0.0196(6) Uani 1 1 d . . . . .
C21 C 0.4663(2) 0.8343(2) 0.63796(18) 0.0215(6) Uani 1 1 d . . . . .
C40 C 0.8510(2) 0.5933(2) 0.96586(19) 0.0202(6) Uani 1 1 d . . . . .
C7 C 0.7459(3) 0.2216(2) 0.6374(2) 0.0278(6) Uani 1 1 d . U . . .
H7 H 0.7964 0.1918 0.6025 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7952(3) 0.4054(3) 0.6169(2) 0.0300(7) Uani 1 1 d . . . . .
H28A H 0.7427 0.4071 0.5516 0.036 Uiso 1 1 calc R U . . .
H28B H 0.8096 0.4806 0.6627 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3214(2) 0.7366(2) 0.6785(2) 0.0252(6) Uani 1 1 d . . . . .
C41 C 0.8075(2) 0.6273(2) 1.0437(2) 0.0231(6) Uani 1 1 d . . . . .
C19 C 0.2735(3) 0.8933(3) 0.6203(2) 0.0292(7) Uani 1 1 d . . . . .
H19 H 0.2190 0.9424 0.6032 0.035 Uiso 1 1 calc R U . . .
C45 C 0.9686(2) 0.6233(2) 0.9785(2) 0.0230(6) Uani 1 1 d . . . . .
C46 C 0.6821(2) 0.5914(2) 1.0331(2) 0.0250(6) Uani 1 1 d . . . . .
H46A H 0.6291 0.5857 0.9658 0.030 Uiso 1 1 calc R U . . .
H46B H 0.6572 0.6476 1.0802 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3846(3) 0.9056(2) 0.6134(2) 0.0253(6) Uani 1 1 d . . . . .
H20 H 0.4057 0.9634 0.5916 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5874(2) 0.8507(2) 0.6309(2) 0.0249(6) Uani 1 1 d . . . . .
H24A H 0.6316 0.7912 0.6477 0.030 Uiso 1 1 calc R U . . .
H24B H 0.6308 0.9207 0.6801 0.030 Uiso 1 1 calc R U . . .
C44 C 1.0428(2) 0.6896(2) 1.0710(2) 0.0277(6) Uani 1 1 d . . . . .
H44 H 1.1232 0.7105 1.0810 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2417(3) 0.8093(3) 0.6522(2) 0.0286(7) Uani 1 1 d . . . . .
H18 H 0.1652 0.8009 0.6563 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6558(2) 0.8556(2) 0.95487(19) 0.0228(6) Uani 1 1 d . . . . .
C35 C 0.7716(2) 0.9063(2) 0.9869(2) 0.0216(6) Uani 1 1 d . . . . .
C5 C 0.6139(3) 0.1972(3) 0.7209(2) 0.0299(7) Uani 1 1 d . U . . .
H5A H 0.5758 0.1512 0.7450 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5046(3) 0.3482(3) 0.7837(2) 0.0278(6) Uani 1 1 d . . . . .
H26A H 0.5301 0.4267 0.8209 0.033 Uiso 1 1 calc R U . . .
H26B H 0.5032 0.3085 0.8312 0.033 Uiso 1 1 calc R U . . .
C43 C 1.0007(3) 0.7251(2) 1.1480(2) 0.0310(7) Uani 1 1 d . . . . .
H43 H 1.0519 0.7704 1.2104 0.037 Uiso 1 1 calc R U . . .
C34 C 0.8300(3) 0.9523(2) 1.0882(2) 0.0265(6) Uani 1 1 d . . . . .
H34 H 0.9088 0.9876 1.1118 0.032 Uiso 1 1 calc R U . . .
C49 C 0.9892(3) 0.6651(3) 0.8298(2) 0.0335(7) Uani 1 1 d . . . . .
H49A H 1.0178 0.6377 0.7747 0.050 Uiso 1 1 calc R U . . .
H49B H 1.0295 0.7390 0.8689 0.050 Uiso 1 1 calc R U . . .
H49C H 0.9039 0.6670 0.8043 0.050 Uiso 1 1 calc R U . . .
C42 C 0.8842(3) 0.6945(2) 1.1339(2) 0.0283(7) Uani 1 1 d . . . . .
H42 H 0.8557 0.7199 1.1870 0.034 Uiso 1 1 calc R U . . .
C38 C 0.8324(2) 0.9176(2) 0.9163(2) 0.0261(6) Uani 1 1 d . . . . .
H38A H 0.7997 0.8560 0.8546 0.031 Uiso 1 1 calc R U . . .
H38B H 0.9178 0.9136 0.9455 0.031 Uiso 1 1 calc R U . . .
C53 C 0.0752(3) 0.0549(3) 0.3416(2) 0.0319(7) Uani 1 1 d . . . . .
H53 H 0.0594 -0.0112 0.2890 0.038 Uiso 1 1 calc R U . . .
C48 C 1.0152(3) 0.5895(3) 0.8945(2) 0.0285(6) Uani 1 1 d . . . . .
H48A H 0.9790 0.5139 0.8534 0.034 Uiso 1 1 calc R U . . .
H48B H 1.1016 0.5895 0.9214 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6897(3) 0.1556(2) 0.6717(2) 0.0307(7) Uani 1 1 d . U . . .
H6 H 0.7028 0.0813 0.6617 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5838(3) 0.8525(3) 0.5293(2) 0.0281(6) Uani 1 1 d . . . . .
H25A H 0.5374 0.7852 0.4797 0.042 Uiso 1 1 calc R U . . .
H25B H 0.6645 0.8577 0.5279 0.042 Uiso 1 1 calc R U . . .
H25C H 0.5473 0.9158 0.5149 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7754(3) 0.9473(3) 1.1545(2) 0.0324(7) Uani 1 1 d . . . . .
H33 H 0.8161 0.9801 1.2230 0.039 Uiso 1 1 calc R U . . .
C47 C 0.6690(3) 0.4814(3) 1.0518(2) 0.0322(7) Uani 1 1 d . . . . .
H47A H 0.6889 0.4246 1.0028 0.048 Uiso 1 1 calc R U . . .
H47B H 0.5873 0.4629 1.0467 0.048 Uiso 1 1 calc R U . . .
H47C H 0.7224 0.4862 1.1179 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5996(3) 0.8468(3) 1.0208(2) 0.0299(7) Uani 1 1 d . . . . .
C22 C 0.2836(3) 0.6482(3) 0.7156(2) 0.0312(7) Uani 1 1 d . . . . .
H22A H 0.3544 0.6175 0.7479 0.037 Uiso 1 1 calc R U . . .
H22B H 0.2480 0.6814 0.7659 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4764(3) 0.7874(3) 0.9866(2) 0.0359(7) Uani 1 1 d . . . . .
H36A H 0.4650 0.7248 0.9272 0.043 Uiso 1 1 calc R U . . .
H36B H 0.4683 0.7576 1.0385 0.043 Uiso 1 1 calc R U . . .
C29 C 0.9119(3) 0.3736(3) 0.6082(2) 0.0349(7) Uani 1 1 d . . . . .
H29A H 0.8977 0.3046 0.5553 0.052 Uiso 1 1 calc R U . . .
H29B H 0.9623 0.3647 0.6705 0.052 Uiso 1 1 calc R U . . .
H29C H 0.9512 0.4310 0.5931 0.052 Uiso 1 1 calc R U . . .
C52 C 0.0831(3) 0.0514(3) 0.4339(2) 0.0338(7) Uani 1 1 d . . . . .
H52 H 0.0732 -0.0170 0.4452 0.041 Uiso 1 1 calc R U . . .
C51 C 0.1056(3) 0.1482(3) 0.5104(2) 0.0368(8) Uani 1 1 d . . . . .
H51 H 0.1112 0.1462 0.5743 0.044 Uiso 1 1 calc R U . . .
C50 C 0.1199(3) 0.2471(3) 0.4938(2) 0.0369(8) Uani 1 1 d . . . . .
H50 H 0.1349 0.3133 0.5461 0.044 Uiso 1 1 calc R U . . .
C39 C 0.8168(3) 1.0252(3) 0.8924(2) 0.0350(7) Uani 1 1 d . . . . .
H39A H 0.8573 1.0294 0.8463 0.053 Uiso 1 1 calc R U . . .
H39B H 0.8506 1.0865 0.9530 0.053 Uiso 1 1 calc R U . . .
H39C H 0.7325 1.0289 0.8624 0.053 Uiso 1 1 calc R U . . .
C54 C 0.0899(3) 0.1536(3) 0.3252(2) 0.0341(7) Uani 1 1 d . . . . .
H54 H 0.0845 0.1554 0.2613 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3803(3) 0.3344(3) 0.7094(2) 0.0392(8) Uani 1 1 d . . . . .
H27A H 0.3805 0.3761 0.6639 0.059 Uiso 1 1 calc R U . . .
H27B H 0.3259 0.3616 0.7441 0.059 Uiso 1 1 calc R U . . .
H27C H 0.3547 0.2569 0.6723 0.059 Uiso 1 1 calc R U . . .
C55 C 0.1124(3) 0.2501(3) 0.4006(2) 0.0362(7) Uani 1 1 d . . . . .
H55 H 0.1228 0.3182 0.3890 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6617(3) 0.8947(3) 1.1217(2) 0.0344(7) Uani 1 1 d . . . . .
H32 H 0.6249 0.8909 1.1680 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1957(3) 0.5562(3) 0.6353(3) 0.0413(8) Uani 1 1 d . . . . .
H23A H 0.2315 0.5204 0.5868 0.062 Uiso 1 1 calc R U . . .
H23B H 0.1252 0.5858 0.6029 0.062 Uiso 1 1 calc R U . . .
H23C H 0.1733 0.5027 0.6640 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3817(3) 0.8581(3) 0.9632(3) 0.0497(9) Uani 1 1 d . . . . .
H37A H 0.3819 0.8795 0.9057 0.074 Uiso 1 1 calc R U . . .
H37B H 0.3964 0.9237 1.0197 0.074 Uiso 1 1 calc R U . . .
H37C H 0.3046 0.8174 0.9490 0.074 Uiso 1 1 calc R U . . .
H1 H 0.388(3) 0.3863(19) 0.501(3) 0.030(10) Uiso 1 1 d D . . . .
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'
O O 0.0106 0.0060 '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
O1 Zn Zn 40.82(6) 2_666 2_666 ?
O1 Zn Zn 41.82(6) . 2_666 ?
O1 Zn O1 82.64(9) . 2_666 ?
O1 Zn N2 124.51(8) . . ?
O1 Zn N1 120.38(9) . . ?
N2 Zn Zn 131.89(7) . 2_666 ?
N2 Zn O1 115.97(9) . 2_666 ?
N2 Zn N1 94.62(9) . . ?
N1 Zn Zn 133.23(6) . 2_666 ?
N1 Zn O1 121.53(8) . 2_666 ?
Zn O1 Zn 97.36(9) . 2_666 ?
Zn O1 H1 117(3) . . ?
Zn O1 H1 123(3) 2_666 . ?
C16 N2 Zn 124.19(16) . . ?
C2 N2 Zn 118.93(18) . . ?
C2 N2 C16 116.5(2) . . ?
C3 N1 Zn 123.54(16) . . ?
C1 N1 Zn 118.58(18) . . ?
C1 N1 C3 117.6(2) . . ?
C1 N4 H4 118.1 . . ?
C1 N4 C40 123.9(2) . . ?
C40 N4 H4 118.1 . . ?
C2 N3 C1 126.2(2) . . ?
C2 N5 H5 118.1 . . ?
C2 N5 C30 123.7(2) . . ?
C30 N5 H5 118.1 . . ?
C8 C3 N1 119.7(2) . . ?
C8 C3 C4 120.7(3) . . ?
C4 C3 N1 119.5(2) . . ?
C3 C8 C28 120.1(3) . . ?
C7 C8 C3 118.3(3) . . ?
C7 C8 C28 121.5(3) . . ?
C21 C16 N2 119.6(2) . . ?
C17 C16 N2 119.1(3) . . ?
C17 C16 C21 121.3(3) . . ?
N1 C1 N4 118.7(2) . . ?
N3 C1 N1 127.9(2) . . ?
N3 C1 N4 113.4(2) . . ?
C3 C4 C26 121.2(3) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C26 120.3(3) . . ?
N2 C2 N5 118.7(2) . . ?
N3 C2 N2 128.2(2) . . ?
N3 C2 N5 113.2(2) . . ?
C16 C21 C24 121.8(2) . . ?
C20 C21 C16 118.4(3) . . ?
C20 C21 C24 119.9(3) . . ?
C41 C40 N4 119.7(2) . . ?
C45 C40 N4 119.0(2) . . ?
C45 C40 C41 121.3(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C28 H28A 108.3 . . ?
C8 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 C8 115.8(3) . . ?
C29 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 C22 122.8(3) . . ?
C18 C17 C22 118.7(3) . . ?
C40 C41 C46 122.2(2) . . ?
C42 C41 C40 118.2(3) . . ?
C42 C41 C46 119.5(2) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C40 C45 C44 118.5(3) . . ?
C40 C45 C48 121.6(2) . . ?
C44 C45 C48 119.9(3) . . ?
C41 C46 H46A 109.1 . . ?
C41 C46 H46B 109.1 . . ?
C41 C46 C47 112.3(2) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C24 H24A 108.9 . . ?
C21 C24 H24B 108.9 . . ?
C21 C24 C25 113.3(2) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C35 C30 N5 119.2(2) . . ?
C35 C30 C31 121.9(3) . . ?
C31 C30 N5 118.8(3) . . ?
C30 C35 C34 117.9(3) . . ?
C30 C35 C38 122.3(2) . . ?
C34 C35 C38 119.7(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5A 119.5 . . ?
C4 C26 H26A 109.1 . . ?
C4 C26 H26B 109.1 . . ?
C4 C26 C27 112.4(2) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(3) . . ?
C43 C42 H42 119.3 . . ?
C35 C38 H38A 109.2 . . ?
C35 C38 H38B 109.2 . . ?
C35 C38 C39 111.9(2) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C54 C53 C52 120.2(3) . . ?
C45 C48 C49 112.6(2) . . ?
C45 C48 H48A 109.1 . . ?
C45 C48 H48B 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.1(3) . . ?
C32 C33 H33 119.9 . . ?
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 . . ?
C30 C31 C36 122.0(3) . . ?
C30 C31 C32 117.9(3) . . ?
C32 C31 C36 120.0(3) . . ?
C17 C22 H22A 108.9 . . ?
C17 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C17 113.3(3) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C31 C36 H36A 108.9 . . ?
C31 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C31 113.4(3) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
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 . . ?
C53 C52 H52 120.2 . . ?
C53 C52 C51 119.7(3) . . ?
C51 C52 H52 120.2 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C55 120.1(3) . . ?
C55 C50 H50 120.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C50 C55 H55 120.3 . . ?
C54 C55 C50 119.5(3) . . ?
C54 C55 H55 120.3 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 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
Zn Zn 2.9797(6) 2_666 ?
Zn O1 2.0036(19) 2_666 ?
Zn O1 1.9638(19) . ?
Zn N2 1.977(2) . ?
Zn N1 1.982(2) . ?
O1 Zn 2.0036(19) 2_666 ?
O1 H1 0.779(18) . ?
N2 C16 1.441(3) . ?
N2 C2 1.339(3) . ?
N1 C3 1.427(4) . ?
N1 C1 1.341(3) . ?
N4 H4 0.8800 . ?
N4 C1 1.372(3) . ?
N4 C40 1.434(3) . ?
N3 C1 1.334(3) . ?
N3 C2 1.333(4) . ?
N5 H5 0.8800 . ?
N5 C2 1.370(4) . ?
N5 C30 1.442(3) . ?
C3 C8 1.402(4) . ?
C3 C4 1.409(4) . ?
C8 C7 1.396(4) . ?
C8 C28 1.514(4) . ?
C16 C21 1.403(4) . ?
C16 C17 1.401(4) . ?
C4 C5 1.395(4) . ?
C4 C26 1.505(4) . ?
C21 C20 1.399(4) . ?
C21 C24 1.511(4) . ?
C40 C41 1.402(4) . ?
C40 C45 1.395(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.370(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.513(4) . ?
C17 C18 1.403(4) . ?
C17 C22 1.515(4) . ?
C41 C46 1.512(4) . ?
C41 C42 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C19 C18 1.385(5) . ?
C45 C44 1.398(4) . ?
C45 C48 1.508(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.529(4) . ?
C20 H20 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.524(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(5) . ?
C18 H18 0.9500 . ?
C30 C35 1.393(4) . ?
C30 C31 1.397(4) . ?
C35 C34 1.398(4) . ?
C35 C38 1.508(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.385(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.525(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.379(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.374(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.529(4) . ?
C42 H42 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.524(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.377(4) . ?
C53 C54 1.374(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C6 H6 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.378(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C31 C36 1.507(4) . ?
C31 C32 1.402(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.512(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.496(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C51 1.389(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.377(5) . ?
C50 H50 0.9500 . ?
C50 C55 1.388(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.377(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C55 H55 0.9500 . ?
C32 H32 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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
Zn N2 C16 C21 -89.5(3) . . . . ?
Zn N2 C16 C17 92.7(3) . . . . ?
Zn N2 C2 N3 -7.7(4) . . . . ?
Zn N2 C2 N5 171.56(18) . . . . ?
Zn N1 C3 C8 74.3(3) . . . . ?
Zn N1 C3 C4 -104.9(2) . . . . ?
Zn N1 C1 N4 -168.39(18) . . . . ?
Zn N1 C1 N3 13.0(4) . . . . ?
N2 C16 C21 C20 -177.7(2) . . . . ?
N2 C16 C21 C24 1.1(4) . . . . ?
N2 C16 C17 C18 178.3(2) . . . . ?
N2 C16 C17 C22 -0.7(4) . . . . ?
N1 C3 C8 C7 -178.5(2) . . . . ?
N1 C3 C8 C28 1.3(4) . . . . ?
N1 C3 C4 C5 -179.8(2) . . . . ?
N1 C3 C4 C26 2.2(4) . . . . ?
N4 C40 C41 C46 0.1(4) . . . . ?
N4 C40 C41 C42 178.6(2) . . . . ?
N4 C40 C45 C44 -177.7(2) . . . . ?
N4 C40 C45 C48 4.5(4) . . . . ?
N5 C30 C35 C34 175.3(2) . . . . ?
N5 C30 C35 C38 -1.7(4) . . . . ?
N5 C30 C31 C36 5.6(4) . . . . ?
N5 C30 C31 C32 -174.9(3) . . . . ?
C3 N1 C1 N4 5.9(3) . . . . ?
C3 N1 C1 N3 -172.7(2) . . . . ?
C3 C8 C7 C6 -1.9(4) . . . . ?
C3 C8 C28 C29 153.4(3) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C3 C4 C26 C27 87.8(3) . . . . ?
C8 C3 C4 C5 1.1(4) . . . . ?
C8 C3 C4 C26 -177.0(2) . . . . ?
C8 C7 C6 C5 1.3(4) . . . . ?
C16 N2 C2 N3 179.0(3) . . . . ?
C16 N2 C2 N5 -1.7(4) . . . . ?
C16 C21 C20 C19 -0.4(4) . . . . ?
C16 C21 C24 C25 125.4(3) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C16 C17 C22 C23 -106.9(3) . . . . ?
C1 N1 C3 C8 -99.6(3) . . . . ?
C1 N1 C3 C4 81.2(3) . . . . ?
C1 N4 C40 C41 79.5(3) . . . . ?
C1 N4 C40 C45 -103.4(3) . . . . ?
C1 N3 C2 N2 -11.3(4) . . . . ?
C1 N3 C2 N5 169.4(2) . . . . ?
C4 C3 C8 C7 0.7(4) . . . . ?
C4 C3 C8 C28 -179.5(2) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C2 N2 C16 C21 83.4(3) . . . . ?
C2 N2 C16 C17 -94.4(3) . . . . ?
C2 N3 C1 N1 8.1(4) . . . . ?
C2 N3 C1 N4 -170.6(2) . . . . ?
C2 N5 C30 C35 86.4(3) . . . . ?
C2 N5 C30 C31 -96.1(3) . . . . ?
C21 C16 C17 C18 0.5(4) . . . . ?
C21 C16 C17 C22 -178.5(2) . . . . ?
C40 N4 C1 N1 174.1(2) . . . . ?
C40 N4 C1 N3 -7.1(4) . . . . ?
C40 C41 C46 C47 85.7(3) . . . . ?
C40 C41 C42 C43 -1.6(4) . . . . ?
C40 C45 C44 C43 -0.4(4) . . . . ?
C40 C45 C48 C49 82.9(3) . . . . ?
C7 C8 C28 C29 -26.8(4) . . . . ?
C28 C8 C7 C6 178.3(3) . . . . ?
C17 C16 C21 C20 0.0(4) . . . . ?
C17 C16 C21 C24 178.8(2) . . . . ?
C41 C40 C45 C44 -0.6(4) . . . . ?
C41 C40 C45 C48 -178.3(3) . . . . ?
C45 C40 C41 C46 -177.0(3) . . . . ?
C45 C40 C41 C42 1.5(4) . . . . ?
C45 C44 C43 C42 0.3(4) . . . . ?
C46 C41 C42 C43 177.0(3) . . . . ?
C20 C21 C24 C25 -55.8(3) . . . . ?
C20 C19 C18 C17 0.5(4) . . . . ?
C24 C21 C20 C19 -179.2(2) . . . . ?
C44 C45 C48 C49 -94.8(3) . . . . ?
C44 C43 C42 C41 0.7(5) . . . . ?
C18 C17 C22 C23 74.1(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C30 N5 C2 N2 170.5(3) . . . . ?
C30 N5 C2 N3 -10.2(4) . . . . ?
C30 C35 C34 C33 0.3(4) . . . . ?
C30 C35 C38 C39 91.9(3) . . . . ?
C30 C31 C36 C37 -87.3(4) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C35 C30 C31 C36 -177.0(3) . . . . ?
C35 C30 C31 C32 2.4(4) . . . . ?
C35 C34 C33 C32 1.1(5) . . . . ?
C5 C4 C26 C27 -90.1(3) . . . . ?
C26 C4 C5 C6 176.3(2) . . . . ?
C34 C35 C38 C39 -85.1(3) . . . . ?
C34 C33 C32 C31 -0.7(5) . . . . ?
C42 C41 C46 C47 -92.9(3) . . . . ?
C38 C35 C34 C33 177.4(3) . . . . ?
C53 C52 C51 C50 0.0(5) . . . . ?
C53 C54 C55 C50 -0.2(5) . . . . ?
C48 C45 C44 C43 177.4(3) . . . . ?
C31 C30 C35 C34 -2.1(4) . . . . ?
C31 C30 C35 C38 -179.1(3) . . . . ?
C22 C17 C18 C19 178.3(3) . . . . ?
C36 C31 C32 C33 178.5(3) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
C52 C51 C50 C55 -0.4(5) . . . . ?
C51 C50 C55 C54 0.4(5) . . . . ?
C54 C53 C52 C51 0.2(5) . . . . ?
C32 C31 C36 C37 93.2(4) . . . . ?
