#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:05:48 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060633.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_7060633
loop_
_publ_author_name
'Braun, Vanessa'
'Wurzenberger, Maximilian H. H.'
'Weippert, Valentin'
'Stierstorfer, Jörg'
_publ_section_title
;
 Tailoring the properties of 3d transition metal complexes with different
 N-cycloalkyl-substituted tetrazoles
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11042
_journal_page_last               11050
_journal_paper_doi               10.1039/D1NJ01675J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C24 H44 N16 O2 Zn, 2(Cl O4)'
_chemical_formula_sum            'C24 H44 Cl2 N16 O10 Zn'
_chemical_formula_weight         853.02
_chemical_name_common
'diaqua tetrakis(1-cyclopentyl-5H-tetrazole) zinc(II) diperchlorate'
_chemical_name_systematic
'diaqua tetrakis(1-cyclopentyl-5H-tetrazole) zinc(II) diperchlorate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-10-02
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-04 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                112.552(7)
_cell_angle_beta                 90.350(6)
_cell_angle_gamma                96.674(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9914(8)
_cell_length_b                   11.9384(9)
_cell_length_c                   14.9946(11)
_cell_measurement_reflns_used    3597
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      30.8320
_cell_measurement_theta_min      2.4490
_cell_volume                     1802.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -39.00   1.00   22.00    --  -23.68-178.00 -60.00   30
  2  ω    -31.00  -4.00   1.00   22.00    --   24.78 131.00  43.38   27
  3  ω    -39.00  -3.00   1.00   22.00    --   24.78 -77.00-150.00   36
  4  ω     53.00  94.00   1.00   22.00    --   24.78 178.00 150.00   41
  5  ω    -20.00  64.00   1.00   22.00    --   24.78 -99.00 150.00   84
  6  ω    -29.00  -3.00   1.00   22.00    --   24.78 126.00 -69.56   26
  7  ω    -43.00  37.00   1.00   22.00    --   24.78 -37.00-120.00   80
  8  ω     20.00  52.00   1.00   22.00    --   24.78 -77.00-150.00   32
  9  ω    -20.00  12.00   1.00   22.00    --   24.78 -57.00-150.00   32
 10  ω      9.00  92.00   1.00   22.00    --   24.78  57.00   0.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0034480000
_diffrn_orient_matrix_UB_12      0.0416216000
_diffrn_orient_matrix_UB_13      0.0489808000
_diffrn_orient_matrix_UB_21      -0.0649300000
_diffrn_orient_matrix_UB_22      -0.0080727000
_diffrn_orient_matrix_UB_23      0.0003613000
_diffrn_orient_matrix_UB_31      0.0025606000
_diffrn_orient_matrix_UB_32      -0.0490976000
_diffrn_orient_matrix_UB_33      0.0152421000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16058
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.862
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0960P)²+3.5349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5411
_reflns_number_total             7369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01675j2.cif
_cod_data_source_block           px
_cod_depositor_comments
'Adding full bibliography for 7060620--7060640.cif.'
_cod_original_cell_volume        1802.1(2)
_cod_database_code               7060633
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 1.000000 0.500000 0.01741(19) Uani 1 2 d S . P . .
O1 O 0.6029(3) 0.8608(3) 0.4969(3) 0.0241(7) Uani 1 1 d . . . . .
N1 N 0.1746(3) 0.9138(3) 0.6324(3) 0.0194(8) Uani 1 1 d . . . . .
N2 N 0.2027(4) 0.7991(3) 0.5869(3) 0.0244(8) Uani 1 1 d . . . . .
N3 N 0.3041(3) 0.8089(3) 0.5452(3) 0.0222(8) Uani 1 1 d . . . . .
N4 N 0.3425(3) 0.9279(3) 0.5610(3) 0.0188(7) Uani 1 1 d . . . . .
N5 N 0.3645(3) 0.8306(3) 0.2055(3) 0.0236(8) Uani 1 1 d . . . . .
N6 N 0.2891(4) 0.7721(4) 0.2493(3) 0.0322(10) Uani 1 1 d . . . . .
N7 N 0.3287(4) 0.8136(4) 0.3389(3) 0.0281(9) Uani 1 1 d . . . . .
N8 N 0.4283(3) 0.9002(3) 0.3552(3) 0.0208(8) Uani 1 1 d . . . . .
C1 C 0.2603(4) 0.9907(4) 0.6156(3) 0.0212(9) Uani 1 1 d . . . . .
H1A H 0.262063 1.076954 0.639118 0.025 Uiso 1 1 calc R U . . .
C2 C 0.0644(4) 0.9346(4) 0.6894(3) 0.0252(10) Uani 1 1 d . . . . .
H2A H 0.061020 0.887955 0.732485 0.030 Uiso 1 1 calc R U . . .
C3 C 0.0629(5) 1.0706(4) 0.7496(4) 0.0316(11) Uani 1 1 d . . . . .
H3A H 0.019472 1.082454 0.809589 0.038 Uiso 1 1 calc R U . . .
H3B H 0.147587 1.113459 0.767312 0.038 Uiso 1 1 calc R U . . .
C4 C -0.0046(5) 1.1184(5) 0.6851(5) 0.0449(15) Uani 1 1 d . . . . .
H4A H 0.047212 1.127884 0.634017 0.054 Uiso 1 1 calc R U . A 1
H4B H -0.035193 1.196889 0.722836 0.054 Uiso 1 1 calc R U . A 1
C6 C -0.0528(5) 0.8972(5) 0.6232(4) 0.0363(12) Uani 1 1 d . . . . .
H6A H -0.031719 0.862032 0.554724 0.044 Uiso 1 1 calc R U . B 1
H6B H -0.107715 0.834407 0.636663 0.044 Uiso 1 1 calc R U . B 1
C7 C 0.4481(4) 0.9071(4) 0.2704(3) 0.0235(9) Uani 1 1 d . . . . .
H7 H 0.512284 0.959024 0.258174 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3461(5) 0.8022(5) 0.0996(3) 0.0321(11) Uani 1 1 d . . . . .
H8 H 0.391457 0.868218 0.082538 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2127(6) 0.7829(6) 0.0685(4) 0.0449(14) Uani 1 1 d . . . . .
H9A H 0.199860 0.813842 0.017103 0.054 Uiso 1 1 calc R U . . .
H9B H 0.163484 0.824822 0.123808 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1779(13) 0.6448(11) 0.0307(8) 0.130(6) Uani 1 1 d . . . . .
H10A H 0.112689 0.624542 0.069280 0.156 Uiso 1 1 calc R U . . .
H10B H 0.145792 0.613967 -0.037440 0.156 Uiso 1 1 calc R U . . .
C11 C 0.279(2) 0.5895(8) 0.0366(7) 0.147(8) Uani 1 1 d . . . . .
H11A H 0.279972 0.512293 -0.020526 0.176 Uiso 1 1 calc R U . . .
H11B H 0.279651 0.571316 0.095689 0.176 Uiso 1 1 calc R U . . .
C12 C 0.3862(9) 0.6790(10) 0.0399(5) 0.096(4) Uani 1 1 d . . . . .
H12A H 0.405332 0.673538 -0.025927 0.115 Uiso 1 1 calc R U . . .
H12B H 0.459442 0.665156 0.071127 0.115 Uiso 1 1 calc R U . . .
Zn2 Zn 0.500000 0.500000 0.500000 0.01881(19) Uani 1 2 d S . P . .
O2 O 0.4329(3) 0.6141(3) 0.4374(3) 0.0222(7) Uani 1 1 d . . . . .
N9 N 0.3551(3) 0.2380(3) 0.2194(3) 0.0223(8) Uani 1 1 d . . . . .
N10 N 0.3491(4) 0.1633(3) 0.2677(3) 0.0257(8) Uani 1 1 d . . . . .
N11 N 0.3992(4) 0.2270(3) 0.3532(3) 0.0222(8) Uani 1 1 d . . . . .
N12 N 0.4376(3) 0.3437(3) 0.3628(3) 0.0210(8) Uani 1 1 d . . . . .
N13 N 0.8356(4) 0.4869(3) 0.3631(3) 0.0268(9) Uani 1 1 d . . . . .
N14 N 0.8583(4) 0.5996(3) 0.4357(3) 0.0286(9) Uani 1 1 d . . . . .
N15 N 0.7603(4) 0.6175(3) 0.4831(3) 0.0261(9) Uani 1 1 d . . . . .
N16 N 0.6731(3) 0.5171(3) 0.4433(3) 0.0213(8) Uani 1 1 d . . . . .
C13 C 0.4105(4) 0.3472(4) 0.2781(3) 0.0231(9) Uani 1 1 d . . . . .
H13 H 0.427642 0.416529 0.261673 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3065(5) 0.1937(5) 0.1175(4) 0.0337(12) Uani 1 1 d . . . . .
H14 H 0.361147 0.133416 0.078772 0.040 Uiso 1 1 calc R U . C 1
C15 C 0.1791(5) 0.1227(5) 0.1023(4) 0.0377(12) Uani 1 1 d . . . . .
H15A H 0.183610 0.033597 0.075000 0.045 Uiso 1 1 calc R U . . .
H15B H 0.138271 0.144205 0.164250 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1097(6) 0.1584(8) 0.0326(6) 0.065(2) Uani 1 1 d . . . . .
H16A H 0.084052 0.085722 -0.027227 0.078 Uiso 1 1 calc R U . . .
H16B H 0.035371 0.193552 0.061981 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1913(8) 0.2491(8) 0.0102(7) 0.084(3) Uani 1 1 d . . . . .
H17A H 0.149379 0.321834 0.020534 0.100 Uiso 1 1 calc R U . D 1
H17B H 0.211476 0.214072 -0.058555 0.100 Uiso 1 1 calc R U . D 1
C19 C 0.7232(4) 0.4386(4) 0.3698(3) 0.0242(10) Uani 1 1 d . . . . .
H19 H 0.684770 0.360071 0.328246 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9243(5) 0.4343(5) 0.2878(4) 0.0400(13) Uani 1 1 d . . . . .
H20 H 0.881508 0.363792 0.231503 0.048 Uiso 1 1 calc R U . . .
C21 C 1.0253(6) 0.3936(5) 0.3312(5) 0.0453(15) Uani 1 1 d . . . . .
H21A H 0.993233 0.359681 0.378410 0.054 Uiso 1 1 calc R U . . .
H21B H 1.065286 0.330671 0.280395 0.054 Uiso 1 1 calc R U . . .
C22 C 1.1116(5) 0.5048(5) 0.3791(4) 0.0409(13) Uani 1 1 d . . . . .
H22A H 1.195578 0.483753 0.382399 0.049 Uiso 1 1 calc R U . . .
H22B H 1.087808 0.549807 0.445766 0.049 Uiso 1 1 calc R U . . .
C23 C 1.1071(5) 0.5838(5) 0.3186(4) 0.0364(12) Uani 1 1 d . . . . .
H23A H 1.104928 0.670544 0.361377 0.044 Uiso 1 1 calc R U . . .
H23B H 1.180206 0.578409 0.279670 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9908(5) 0.5339(5) 0.2529(4) 0.0380(12) Uani 1 1 d . . . . .
H24A H 1.010688 0.496496 0.184208 0.046 Uiso 1 1 calc R U . . .
H24B H 0.939064 0.599231 0.260821 0.046 Uiso 1 1 calc R U . . .
Cl2 Cl 0.63194(11) 0.63298(10) 0.23744(8) 0.0263(3) Uani 1 1 d . . . . .
O7 O 0.5032(3) 0.6161(3) 0.2568(3) 0.0369(8) Uani 1 1 d . . . . .
O8 O 0.6766(4) 0.5166(3) 0.2014(3) 0.0479(11) Uani 1 1 d . . . . .
O9 O 0.6456(4) 0.6887(4) 0.1698(3) 0.0500(11) Uani 1 1 d . . . . .
O10 O 0.7006(3) 0.7115(3) 0.3279(3) 0.0355(8) Uani 1 1 d . . . . .
Cl1 Cl 0.67163(11) 0.10205(10) 0.14848(8) 0.0290(3) Uani 1 1 d . . . . .
O3 O 0.7980(4) 0.1437(4) 0.1469(3) 0.0489(10) Uani 1 1 d . . . . .
C5A C -0.1157(9) 1.0066(8) 0.6410(7) 0.032(2) Uiso 0.542(9) 1 d . . P E 1
H5A1 H -0.180085 1.012843 0.687968 0.038 Uiso 0.542(9) 1 calc R U P E 1
H5A2 H -0.153017 1.005027 0.580244 0.038 Uiso 0.542(9) 1 calc R U P E 1
C18A C 0.3138(13) 0.2885(11) 0.0773(9) 0.046(3) Uiso 0.542(9) 1 d . . P E 1
H18A H 0.387326 0.287197 0.039359 0.055 Uiso 0.542(9) 1 calc R U P E 1
H18B H 0.314706 0.370956 0.128862 0.055 Uiso 0.542(9) 1 calc R U P E 1
O4A O 0.6239(6) 0.1495(5) 0.2446(4) 0.0274(17) Uiso 0.542(9) 1 d . . P E 1
O5A O 0.6544(11) -0.0321(11) 0.1254(9) 0.081(3) Uiso 0.542(9) 1 d . . P E 1
O6A O 0.5969(12) 0.1239(13) 0.0826(10) 0.095(4) Uiso 0.542(9) 1 d . . P E 1
C5B C -0.0539(13) 1.0132(12) 0.5944(10) 0.047(3) Uiso 0.458(9) 1 d . . P E 2
H5B1 H -0.000824 1.007098 0.540096 0.056 Uiso 0.458(9) 1 calc R U P E 2
H5B2 H -0.138218 1.021258 0.576172 0.056 Uiso 0.458(9) 1 calc R U P E 2
C18B C 0.2697(10) 0.3105(9) 0.0959(7) 0.019(2) Uiso 0.458(9) 1 d . . P E 2
H18C H 0.225544 0.364715 0.149546 0.023 Uiso 0.458(9) 1 calc R U P E 2
H18D H 0.342789 0.358664 0.084114 0.023 Uiso 0.458(9) 1 calc R U P E 2
O4B O 0.6155(13) 0.2007(13) 0.2048(10) 0.089(4) Uiso 0.458(9) 1 d . . P E 2
O5B O 0.6747(10) 0.0050(10) 0.1827(9) 0.060(3) Uiso 0.458(9) 1 d . . P E 2
O6B O 0.6186(9) 0.0517(9) 0.0526(7) 0.046(3) Uiso 0.458(9) 1 d . . P E 2
H2B H 0.390(5) 0.679(5) 0.478(4) 0.024(13) Uiso 1 1 d . . . . .
H2C H 0.455(5) 0.620(5) 0.395(4) 0.024(16) Uiso 1 1 d . . . . .
H1C H 0.594(6) 0.841(6) 0.549(5) 0.053(19) Uiso 1 1 d . . . . .
H1B H 0.620(5) 0.828(5) 0.457(4) 0.022(18) Uiso 1 1 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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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 Zn1 O1 180.0 . 2_676 ?
O1 Zn1 N8 92.55(15) . . ?
O1 Zn1 N8 87.45(15) 2_676 . ?
O1 Zn1 N8 87.45(15) . 2_676 ?
O1 Zn1 N8 92.55(15) 2_676 2_676 ?
N8 Zn1 N8 180.0 . 2_676 ?
O1 Zn1 N4 92.84(14) . . ?
O1 Zn1 N4 87.16(14) 2_676 . ?
N8 Zn1 N4 92.87(13) . . ?
N8 Zn1 N4 87.13(13) 2_676 . ?
O1 Zn1 N4 87.16(14) . 2_676 ?
O1 Zn1 N4 92.84(14) 2_676 2_676 ?
N8 Zn1 N4 87.13(13) . 2_676 ?
N8 Zn1 N4 92.87(13) 2_676 2_676 ?
N4 Zn1 N4 180.0 . 2_676 ?
Zn1 O1 H1C 113(4) . . ?
Zn1 O1 H1B 117(5) . . ?
H1C O1 H1B 127(7) . . ?
C1 N1 N2 108.3(3) . . ?
C1 N1 C2 131.8(4) . . ?
N2 N1 C2 119.9(3) . . ?
N3 N2 N1 106.4(3) . . ?
N2 N3 N4 110.8(3) . . ?
C1 N4 N3 105.3(3) . . ?
C1 N4 Zn1 127.0(3) . . ?
N3 N4 Zn1 127.6(3) . . ?
C7 N5 N6 108.5(4) . . ?
C7 N5 C8 130.7(4) . . ?
N6 N5 C8 120.7(4) . . ?
N7 N6 N5 106.6(4) . . ?
N6 N7 N8 110.3(3) . . ?
C7 N8 N7 105.4(4) . . ?
C7 N8 Zn1 135.7(3) . . ?
N7 N8 Zn1 118.5(3) . . ?
N4 C1 N1 109.2(4) . . ?
N4 C1 H1A 125.4 . . ?
N1 C1 H1A 125.4 . . ?
N1 C2 C3 111.1(4) . . ?
N1 C2 C6 111.1(4) . . ?
C3 C2 C6 104.3(4) . . ?
N1 C2 H2A 110.1 . . ?
C3 C2 H2A 110.1 . . ?
C6 C2 H2A 110.1 . . ?
C4 C3 C2 105.3(4) . . ?
C4 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C5B C4 C3 109.2(6) . . ?
C3 C4 C5A 99.0(5) . . ?
C3 C4 H4A 112.0 . . ?
C5A C4 H4A 112.0 . . ?
C3 C4 H4B 112.0 . . ?
C5A C4 H4B 112.0 . . ?
H4A C4 H4B 109.6 . . ?
C5A C6 C2 109.1(5) . . ?
C2 C6 C5B 101.4(6) . . ?
C5A C6 H6A 109.9 . . ?
C2 C6 H6A 109.9 . . ?
C5A C6 H6B 109.9 . . ?
C2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N5 C7 N8 109.2(4) . . ?
N5 C7 H7 125.4 . . ?
N8 C7 H7 125.4 . . ?
N5 C8 C9 111.8(4) . . ?
N5 C8 C12 110.7(5) . . ?
C9 C8 C12 102.1(5) . . ?
N5 C8 H8 110.6 . . ?
C9 C8 H8 110.6 . . ?
C12 C8 H8 110.6 . . ?
C8 C9 C10 104.3(7) . . ?
C8 C9 H9A 110.9 . . ?
C10 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
C10 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C11 C10 C9 109.9(9) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 105.2(7) . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C11 C12 C8 104.2(7) . . ?
C11 C12 H12A 110.9 . . ?
C8 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C8 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
N16 Zn2 N16 180.0(2) . 2_666 ?
N16 Zn2 O2 91.10(13) . . ?
N16 Zn2 O2 88.90(13) 2_666 . ?
N16 Zn2 O2 88.90(13) . 2_666 ?
N16 Zn2 O2 91.10(13) 2_666 2_666 ?
O2 Zn2 O2 180.00(15) . 2_666 ?
N16 Zn2 N12 90.80(14) . 2_666 ?
N16 Zn2 N12 89.20(14) 2_666 2_666 ?
O2 Zn2 N12 92.83(13) . 2_666 ?
O2 Zn2 N12 87.17(13) 2_666 2_666 ?
N16 Zn2 N12 89.20(14) . . ?
N16 Zn2 N12 90.80(14) 2_666 . ?
O2 Zn2 N12 87.17(13) . . ?
O2 Zn2 N12 92.83(13) 2_666 . ?
N12 Zn2 N12 180.00(17) 2_666 . ?
Zn2 O2 H2B 117(3) . . ?
Zn2 O2 H2C 124(5) . . ?
H2B O2 H2C 116(5) . . ?
C13 N9 N10 108.1(4) . . ?
C13 N9 C14 130.7(4) . . ?
N10 N9 C14 121.1(4) . . ?
N11 N10 N9 106.8(3) . . ?
N10 N11 N12 110.6(3) . . ?
C13 N12 N11 105.4(4) . . ?
C13 N12 Zn2 127.7(3) . . ?
N11 N12 Zn2 126.1(3) . . ?
C19 N13 N14 108.4(4) . . ?
C19 N13 C20 128.0(4) . . ?
N14 N13 C20 123.6(4) . . ?
N15 N14 N13 106.8(4) . . ?
N14 N15 N16 109.8(4) . . ?
C19 N16 N15 106.1(4) . . ?
C19 N16 Zn2 130.0(3) . . ?
N15 N16 Zn2 123.8(3) . . ?
N12 C13 N9 109.1(4) . . ?
N12 C13 H13 125.5 . . ?
N9 C13 H13 125.5 . . ?
C18A C14 N9 114.2(6) . . ?
C18A C14 C15 112.2(7) . . ?
N9 C14 C15 112.2(4) . . ?
N9 C14 C18B 108.8(5) . . ?
C15 C14 C18B 97.8(5) . . ?
C18A C14 H14 105.8 . . ?
N9 C14 H14 105.8 . . ?
C15 C14 H14 105.8 . . ?
C16 C15 C14 106.0(5) . . ?
C16 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C17 C16 C15 107.8(6) . . ?
C17 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.5 . . ?
C18B C17 C16 103.9(7) . . ?
C16 C17 C18A 110.1(7) . . ?
C16 C17 H17A 109.6 . . ?
C18A C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18A C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
N16 C19 N13 109.0(4) . . ?
N16 C19 H19 125.5 . . ?
N13 C19 H19 125.5 . . ?
N13 C20 C21 109.2(5) . . ?
N13 C20 C24 111.7(4) . . ?
C21 C20 C24 104.9(4) . . ?
N13 C20 H20 110.3 . . ?
C21 C20 H20 110.3 . . ?
C24 C20 H20 110.3 . . ?
C22 C21 C20 104.6(4) . . ?
C22 C21 H21A 110.8 . . ?
C20 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
C20 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C21 C22 C23 107.1(5) . . ?
C21 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C24 C23 C22 106.6(4) . . ?
C24 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C23 C24 C20 103.7(4) . . ?
C23 C24 H24A 111.0 . . ?
C20 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
C20 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
O9 Cl2 O8 110.8(3) . . ?
O9 Cl2 O7 109.7(2) . . ?
O8 Cl2 O7 109.1(2) . . ?
O9 Cl2 O10 109.6(3) . . ?
O8 Cl2 O10 109.0(2) . . ?
O7 Cl2 O10 108.7(2) . . ?
O4B Cl1 O6B 110.5(7) . . ?
O4B Cl1 O3 107.9(6) . . ?
O6A Cl1 O3 113.1(5) . . ?
O6B Cl1 O3 109.1(4) . . ?
O4B Cl1 O5B 116.8(8) . . ?
O6B Cl1 O5B 108.8(6) . . ?
O3 Cl1 O5B 103.3(5) . . ?
O6A Cl1 O4A 110.1(6) . . ?
O3 Cl1 O4A 113.4(3) . . ?
O6A Cl1 O5A 108.0(7) . . ?
O3 Cl1 O5A 110.0(5) . . ?
O4A Cl1 O5A 101.4(5) . . ?
C6 C5A C4 102.7(6) . . ?
C6 C5A H5A1 111.2 . . ?
C4 C5A H5A1 111.2 . . ?
C6 C5A H5A2 111.2 . . ?
C4 C5A H5A2 111.2 . . ?
H5A1 C5A H5A2 109.1 . . ?
C14 C18A C17 101.7(8) . . ?
C14 C18A H18A 111.4 . . ?
C17 C18A H18A 111.4 . . ?
C14 C18A H18B 111.4 . . ?
C17 C18A H18B 111.4 . . ?
H18A C18A H18B 109.3 . . ?
C4 C5B C6 103.2(8) . . ?
C4 C5B H5B1 111.1 . . ?
C6 C5B H5B1 111.1 . . ?
C4 C5B H5B2 111.1 . . ?
C6 C5B H5B2 111.1 . . ?
H5B1 C5B H5B2 109.1 . . ?
C17 C18B C14 100.8(7) . . ?
C17 C18B H18C 111.6 . . ?
C14 C18B H18C 111.6 . . ?
C17 C18B H18D 111.6 . . ?
C14 C18B H18D 111.6 . . ?
H18C C18B H18D 109.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.103(3) . ?
Zn1 O1 2.103(3) 2_676 ?
Zn1 N8 2.129(4) . ?
Zn1 N8 2.129(4) 2_676 ?
Zn1 N4 2.203(3) . ?
Zn1 N4 2.203(3) 2_676 ?
O1 H1C 0.90(7) . ?
O1 H1B 0.62(6) . ?
N1 C1 1.332(5) . ?
N1 N2 1.349(5) . ?
N1 C2 1.476(6) . ?
N2 N3 1.296(5) . ?
N3 N4 1.362(5) . ?
N4 C1 1.320(6) . ?
N5 C7 1.318(6) . ?
N5 N6 1.352(5) . ?
N5 C8 1.498(6) . ?
N6 N7 1.293(5) . ?
N7 N8 1.366(5) . ?
N8 C7 1.323(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.527(6) . ?
C2 C6 1.534(7) . ?
C2 H2A 1.0000 . ?
C3 C4 1.525(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5B 1.498(14) . ?
C4 C5A 1.626(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C5A 1.483(11) . ?
C6 C5B 1.602(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C8 C9 1.501(8) . ?
C8 C12 1.518(10) . ?
C8 H8 1.0000 . ?
C9 C10 1.523(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.377(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.481(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
Zn2 N16 2.109(4) . ?
Zn2 N16 2.109(4) 2_666 ?
Zn2 O2 2.118(3) . ?
Zn2 O2 2.118(3) 2_666 ?
Zn2 N12 2.219(4) 2_666 ?
Zn2 N12 2.219(4) . ?
O2 H2B 0.96(6) . ?
O2 H2C 0.70(5) . ?
N9 C13 1.332(6) . ?
N9 N10 1.343(5) . ?
N9 C14 1.485(6) . ?
N10 N11 1.294(5) . ?
N11 N12 1.360(5) . ?
N12 C13 1.320(6) . ?
N13 C19 1.322(6) . ?
N13 N14 1.361(5) . ?
N13 C20 1.494(7) . ?
N14 N15 1.287(5) . ?
N15 N16 1.375(5) . ?
N16 C19 1.315(6) . ?
C13 H13 0.9500 . ?
C14 C18A 1.468(12) . ?
C14 C15 1.518(7) . ?
C14 C18B 1.641(11) . ?
C14 H14 1.0000 . ?
C15 C16 1.503(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.466(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18B 1.431(13) . ?
C17 C18A 1.587(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 H19 0.9500 . ?
C20 C21 1.500(8) . ?
C20 C24 1.582(8) . ?
C20 H20 1.0000 . ?
C21 C22 1.464(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.544(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Cl2 O9 1.412(4) . ?
Cl2 O8 1.432(4) . ?
Cl2 O7 1.453(4) . ?
Cl2 O10 1.461(4) . ?
Cl1 O4B 1.376(15) . ?
Cl1 O6A 1.399(13) . ?
Cl1 O6B 1.419(9) . ?
Cl1 O3 1.423(4) . ?
Cl1 O5B 1.440(11) . ?
Cl1 O4A 1.458(6) . ?
Cl1 O5A 1.491(11) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
? ? ? ? ? ? ? ?
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
C1 N1 N2 N3 0.8(5) . . . . ?
C2 N1 N2 N3 -178.5(4) . . . . ?
N1 N2 N3 N4 -1.0(5) . . . . ?
N2 N3 N4 C1 0.8(5) . . . . ?
N2 N3 N4 Zn1 -175.0(3) . . . . ?
C7 N5 N6 N7 -0.4(5) . . . . ?
C8 N5 N6 N7 178.8(4) . . . . ?
N5 N6 N7 N8 0.9(5) . . . . ?
N6 N7 N8 C7 -1.1(5) . . . . ?
N6 N7 N8 Zn1 172.8(3) . . . . ?
N3 N4 C1 N1 -0.2(5) . . . . ?
Zn1 N4 C1 N1 175.6(3) . . . . ?
N2 N1 C1 N4 -0.3(5) . . . . ?
C2 N1 C1 N4 178.9(4) . . . . ?
C1 N1 C2 C3 -9.8(7) . . . . ?
N2 N1 C2 C3 169.3(4) . . . . ?
C1 N1 C2 C6 105.8(5) . . . . ?
N2 N1 C2 C6 -75.1(5) . . . . ?
N1 C2 C3 C4 90.1(5) . . . . ?
C6 C2 C3 C4 -29.7(5) . . . . ?
C2 C3 C4 C5B 6.1(8) . . . . ?
C2 C3 C4 C5A 42.7(6) . . . . ?
N1 C2 C6 C5A -117.4(6) . . . . ?
C3 C2 C6 C5A 2.4(6) . . . . ?
N1 C2 C6 C5B -79.4(7) . . . . ?
C3 C2 C6 C5B 40.4(7) . . . . ?
N6 N5 C7 N8 -0.4(5) . . . . ?
C8 N5 C7 N8 -179.4(4) . . . . ?
N7 N8 C7 N5 0.9(5) . . . . ?
Zn1 N8 C7 N5 -171.5(3) . . . . ?
C7 N5 C8 C9 -141.6(5) . . . . ?
N6 N5 C8 C9 39.4(6) . . . . ?
C7 N5 C8 C12 105.3(7) . . . . ?
N6 N5 C8 C12 -73.7(7) . . . . ?
N5 C8 C9 C10 -95.4(6) . . . . ?
C12 C8 C9 C10 23.0(7) . . . . ?
C8 C9 C10 C11 -1.3(10) . . . . ?
C9 C10 C11 C12 -21.9(11) . . . . ?
C10 C11 C12 C8 36.6(10) . . . . ?
N5 C8 C12 C11 82.8(7) . . . . ?
C9 C8 C12 C11 -36.4(8) . . . . ?
C13 N9 N10 N11 0.3(5) . . . . ?
C14 N9 N10 N11 179.4(4) . . . . ?
N9 N10 N11 N12 0.6(5) . . . . ?
N10 N11 N12 C13 -1.2(5) . . . . ?
N10 N11 N12 Zn2 168.7(3) . . . . ?
C19 N13 N14 N15 -0.8(5) . . . . ?
C20 N13 N14 N15 176.4(4) . . . . ?
N13 N14 N15 N16 0.6(5) . . . . ?
N14 N15 N16 C19 -0.2(5) . . . . ?
N14 N15 N16 Zn2 177.1(3) . . . . ?
N11 N12 C13 N9 1.3(5) . . . . ?
Zn2 N12 C13 N9 -168.4(3) . . . . ?
N10 N9 C13 N12 -1.1(5) . . . . ?
C14 N9 C13 N12 179.9(4) . . . . ?
C13 N9 C14 C18A -4.5(10) . . . . ?
N10 N9 C14 C18A 176.6(7) . . . . ?
C13 N9 C14 C15 -133.6(5) . . . . ?
N10 N9 C14 C15 47.5(6) . . . . ?
C13 N9 C14 C18B -26.5(8) . . . . ?
N10 N9 C14 C18B 154.6(5) . . . . ?
C18A C14 C15 C16 11.2(9) . . . . ?
N9 C14 C15 C16 141.4(5) . . . . ?
C18B C14 C15 C16 27.4(7) . . . . ?
C14 C15 C16 C17 -1.7(9) . . . . ?
C15 C16 C17 C18B -29.7(10) . . . . ?
C15 C16 C17 C18A -7.5(11) . . . . ?
N15 N16 C19 N13 -0.3(5) . . . . ?
Zn2 N16 C19 N13 -177.3(3) . . . . ?
N14 N13 C19 N16 0.7(5) . . . . ?
C20 N13 C19 N16 -176.4(5) . . . . ?
C19 N13 C20 C21 -107.9(6) . . . . ?
N14 N13 C20 C21 75.4(6) . . . . ?
C19 N13 C20 C24 136.5(5) . . . . ?
N14 N13 C20 C24 -40.2(7) . . . . ?
N13 C20 C21 C22 -83.3(5) . . . . ?
C24 C20 C21 C22 36.6(6) . . . . ?
C20 C21 C22 C23 -33.0(6) . . . . ?
C21 C22 C23 C24 16.3(6) . . . . ?
C22 C23 C24 C20 6.1(6) . . . . ?
N13 C20 C24 C23 92.3(5) . . . . ?
C21 C20 C24 C23 -25.9(6) . . . . ?
C2 C6 C5A C4 23.7(7) . . . . ?
C3 C4 C5A C6 -40.4(7) . . . . ?
N9 C14 C18A C17 -144.0(7) . . . . ?
C15 C14 C18A C17 -14.9(11) . . . . ?
C16 C17 C18A C14 13.7(12) . . . . ?
C3 C4 C5B C6 18.7(10) . . . . ?
C2 C6 C5B C4 -36.2(9) . . . . ?
C16 C17 C18B C14 46.2(9) . . . . ?
N9 C14 C18B C17 -162.3(7) . . . . ?
C15 C14 C18B C17 -45.6(8) . . . . ?
