#------------------------------------------------------------------------------
#$Date: 2025-11-27 23:57:35 +0100 (Thu 27 de Nov de 2025) $
#$Revision: 303456 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/52/7135239.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_7135239
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         'C96 H118 N10 S2 Zn2, C6 H6'
_chemical_formula_sum            'C102 H124 N10 S2 Zn2'
_chemical_formula_weight         1684.96
_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
_atom_sites_solution_primary     iterative
_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                98.6360(10)
_cell_angle_beta                 93.4970(10)
_cell_angle_gamma                109.8260(10)
_cell_formula_units_Z            1
_cell_length_a                   10.93690(10)
_cell_length_b                   13.6261(2)
_cell_length_c                   16.2574(2)
_cell_measurement_reflns_used    29635
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.2630
_cell_measurement_theta_min      4.0400
_cell_volume                     2236.97(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -53.00   0.50    0.32    --  -38.50-160.00 130.00  100
  2  ω   -107.00 -25.00   0.50    0.32    --  -38.50 160.00 161.00  164
  3  ω    -82.00   0.00   0.50    0.32    --  -38.50 118.00   9.00  164
  4  ω     22.00  93.00   0.50    0.32    --   49.06-118.00 -77.00  142
  5  ω     47.00 118.00   0.50    0.32    --   49.06-160.00 130.00  142
  6  ω     43.00 110.00   0.50    1.22    --  106.83-118.00 -77.00  134
  7  ω     47.00 136.00   0.50    1.22    --  106.83-160.00 130.00  178
  8  ω     75.00 159.00   0.50    1.22    --  106.83 160.00 161.00  168
  9  ω    101.00 171.00   0.50    1.22    --  106.83 118.00   9.00  140
 10  ω    -44.00  31.00   0.50    0.32    --  -38.50  19.00 -60.00  150
 11  ω    -44.00  31.00   0.50    0.32    --  -38.50  19.00-180.00  150
 12  ω    -20.00  55.00   0.50    0.32    --   49.06 -19.00 -90.00  150
 13  ω    102.00 171.00   0.50    1.22    --  106.83  45.00   0.00  138
 14  ω     44.00 112.00   0.50    1.22    --  106.83-125.00-120.00  136
 15  ω     42.00 111.00   0.50    1.22    --  106.83 -45.00 150.00  138
 16  ω     39.00 110.00   0.50    1.22    --  106.83 -30.00 -30.00  142
 17  ω     44.00 120.00   0.50    1.22    --  106.83 -61.00-120.00  152
 18  ω     39.00 106.00   0.50    1.22    --  106.83 -94.00 120.00  134
 19  ω    104.00 175.00   0.50    1.22    --  106.83  30.00 -30.00  142
 20  ω     39.00 115.00   0.50    1.22    --  106.83 -15.00 -30.00  152
 21  ω     44.00 112.00   0.50    1.22    --  106.83-125.00  60.00  136
 22  ω    102.00 171.00   0.50    1.22    --  106.83  45.00 -90.00  138
 23  ω     42.00 111.00   0.50    1.22    --  106.83 -45.00  60.00  138
 24  ω     42.00 111.00   0.50    1.22    --  106.83 -45.00-120.00  138
 25  ω    102.00 171.00   0.50    1.22    --  106.83  45.00 -60.00  138
 26  ω     38.00 112.00   0.50    0.32    --   49.06  57.00  90.00  148
 27  ω     38.00 112.00   0.50    0.32    --   49.06  57.00   0.00  148
 28  ω     38.00 112.00   0.50    0.32    --   49.06  57.00-150.00  148
 29  ω     38.00 112.00   0.50    0.32    --   49.06  57.00 150.00  148
 30  ω     38.00 112.00   0.50    0.32    --   49.06  57.00 -60.00  148
 31  ω     38.00 112.00   0.50    0.32    --   49.06  57.00  30.00  148
 32  ω     38.00 112.00   0.50    0.32    --   49.06  57.00 -90.00  148
 33  ω     99.00 175.00   0.50    1.22    --  106.83  15.00  90.00  152
 34  ω    104.00 175.00   0.50    1.22    --  106.83  30.00 150.00  142
;
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32038
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.507
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39733
_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    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.377
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0610
_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)+(0.0604P)²+4.9660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7982
_reflns_number_total             8156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06233k2.cif
_cod_data_source_block           sn-sr-c8-87_auto
_cod_database_code               7135239
_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   0.785
_shelx_estimated_absorpt_t_min   0.754
_olex2_refinement_description
;
1. Restrained distances
 C01G_$1-C01I_$1 = C01J-C01G = C01I-C01J_$1
 1.36 with sigma of 0.02
 C015-C7
 1.55 with sigma of 0.02
 C01G_$1-C01I_$1 \\sim C01J-C01G \\sim C01I-C01J_$1
 with sigma of 0.02
2. Rigid bond restraints
 C9, C01H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01J, C01G, C01I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S1, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C01I \\sim C01G \\sim C01J: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
S1 \\sim C3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C3 \\sim S1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C9) = Uanis(C01H)
4. Rigid body (RIGU) restrains
 C01G, C01I, C01J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H01C(0.5) H01D(0.5) H01E(0.5) H01F(0.5) H01J(0.7) H01K(0.7)
 H01L(0.3) H01M(0.3) C01K(0.7) H01(0.7) HA(0.7) HB(0.7) C5(0.5) H5A(0.5)
 H5B(0.5) H5C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.3) H8A(0.3) H8B(0.3)
 H8C(0.3)
6.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00J(H00C,H00D), C00W(H00E,H00G), C012(H01A,H01B), C015(H01C,
 H01D), C015(H01E,H01F), C018(H01J,H01K), C018(H01L,H01M), C01A(H01N,H01O),
 C01H(H01Z,H)
6.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N4(H4), C00F(H00F), C00K(H00K), C00L(H00L), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C00X(H00X), C010(H010),
 C011(H011), C013(H013), C014(H014), C016(H016), C019(H019), C01C(H01P),
 C01G(H1), C01I(H2), C01J(H3)
6.c Idealised Me refined as rotating group:
 C017(H01G,H01H,H01I), C01D(H01Q,H01R,H01S), C01E(H01T,H01U,H01V), C01F(H01W,
 H01X,H01Y), C01K(H01,HA,HB), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
  C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_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
Zn1 Zn 0.44267(4) 0.52889(3) 0.41211(2) 0.02254(12) Uani 1 1 d . . . . .
N3 N 0.4736(2) 0.65630(19) 0.26383(15) 0.0270(5) Uani 1 1 d . . . . .
N2 N 0.4126(2) 0.47768(18) 0.28979(14) 0.0237(5) Uani 1 1 d . . . . .
N1 N 0.4186(3) 0.66320(19) 0.40481(15) 0.0285(5) Uani 1 1 d . . . . .
N5 N 0.4579(3) 0.51978(19) 0.15942(15) 0.0270(5) Uani 1 1 d . . . . .
H5 H 0.4334 0.4512 0.1402 0.032 Uiso 1 1 calc R U . . .
N4 N 0.4377(3) 0.8005(2) 0.33215(17) 0.0377(7) Uani 1 1 d . . . . .
H4 H 0.4248 0.8357 0.3788 0.045 Uiso 1 1 calc R U . . .
C008 C 0.4463(3) 0.3064(2) 0.25359(17) 0.0278(6) Uani 1 1 d . . . . .
C009 C 0.4403(3) 0.7972(3) 0.5315(2) 0.0324(7) Uani 1 1 d . . . . .
C2 C 0.4475(3) 0.5513(2) 0.24208(18) 0.0242(6) Uani 1 1 d . . . . .
C1 C 0.4427(3) 0.7019(2) 0.33506(19) 0.0280(6) Uani 1 1 d . . . . .
C00C C 0.5864(3) 0.8387(3) 0.5354(2) 0.0376(7) Uani 1 1 d . . . . .
H00A H 0.6233 0.8156 0.5829 0.045 Uiso 1 1 calc R U . . .
H00B H 0.6110 0.8061 0.4835 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3649(3) 0.3670(2) 0.25081(17) 0.0253(6) Uani 1 1 d . . . . .
C00E C 0.2324(3) 0.3196(2) 0.21539(18) 0.0301(7) Uani 1 1 d . . . . .
C00F C 0.1779(3) 0.2805(3) 0.41454(19) 0.0302(6) Uani 1 1 d . . . . .
H00F H 0.2075 0.3185 0.3709 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2286(3) 0.3259(2) 0.49658(19) 0.0268(6) Uani 1 1 d . U . . .
C00H C 0.5058(3) 0.5903(2) 0.10194(18) 0.0291(6) Uani 1 1 d . . . . .
C6 C 0.3613(3) 0.7144(2) 0.46795(19) 0.0302(7) Uani 1 1 d . . . . .
C00J C 0.5894(3) 0.3568(3) 0.28715(19) 0.0326(7) Uani 1 1 d . . . . .
H00C H 0.6008 0.3453 0.3454 0.039 Uiso 1 1 calc R U . . .
H00D H 0.6170 0.4342 0.2889 0.039 Uiso 1 1 calc R U . . .
C00K C 0.3775(4) 0.8406(3) 0.5923(2) 0.0367(7) Uani 1 1 d . . . . .
H00K H 0.4287 0.8970 0.6359 0.044 Uiso 1 1 calc R U . . .
C00L C 0.2447(4) 0.8032(3) 0.5900(2) 0.0401(8) Uani 1 1 d . . . . .
H00L H 0.2047 0.8335 0.6319 0.048 Uiso 1 1 calc R U . . .
C00M C 0.4515(3) 0.8522(2) 0.2609(2) 0.0333(7) Uani 1 1 d . . . . .
C00N C 0.0836(3) 0.1792(3) 0.3955(2) 0.0345(7) Uani 1 1 d . . . . .
H00N H 0.0498 0.1477 0.3388 0.041 Uiso 1 1 calc R U . . .
C00O C 0.2242(3) 0.6753(3) 0.4650(2) 0.0361(7) Uani 1 1 d . . . . .
C00P C 0.0390(3) 0.1244(3) 0.4587(2) 0.0375(7) Uani 1 1 d . . . . .
H00P H -0.0271 0.0559 0.4459 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.1828(3) 0.2104(3) 0.18591(19) 0.0367(8) Uani 1 1 d . . . . .
H00Q H 0.0944 0.1772 0.1612 0.044 Uiso 1 1 calc R U . . .
C00R C 0.3904(4) 0.1968(2) 0.22493(19) 0.0351(7) Uani 1 1 d . . . . .
H00R H 0.4430 0.1542 0.2281 0.042 Uiso 1 1 calc R U . . .
C00S C 0.2611(4) 0.1495(3) 0.1923(2) 0.0384(8) Uani 1 1 d . . . . .
H00S H 0.2251 0.0748 0.1740 0.046 Uiso 1 1 calc R U . . .
C00T C 0.4207(4) 0.6283(3) 0.0602(2) 0.0367(7) Uani 1 1 d . . . . .
C00U C 0.5778(4) 0.9051(3) 0.2420(2) 0.0375(7) Uani 1 1 d . . . . .
C00V C 0.1860(3) 0.2701(3) 0.5605(2) 0.0341(7) Uani 1 1 d . . . . .
H00V H 0.2218 0.3006 0.6171 0.041 Uiso 1 1 calc R U . . .
C00W C 0.1467(3) 0.3862(3) 0.2138(2) 0.0386(8) Uani 1 1 d . . . . .
H00E H 0.1300 0.4063 0.2719 0.046 Uiso 1 1 calc R U . . .
H00G H 0.1966 0.4525 0.1947 0.046 Uiso 1 1 calc R U . . .
C00X C 0.1676(4) 0.7216(3) 0.5272(2) 0.0406(8) Uani 1 1 d . . . . .
H00X H 0.0751 0.6966 0.5263 0.049 Uiso 1 1 calc R U . . .
C00Y C 0.6351(3) 0.6135(3) 0.0858(2) 0.0366(7) Uani 1 1 d . . . . .
C010 C 0.4705(4) 0.6934(3) 0.0023(2) 0.0461(9) Uani 1 1 d . . . . .
H010 H 0.4157 0.7224 -0.0256 0.055 Uiso 1 1 calc R U . . .
C011 C 0.6786(4) 0.6762(3) 0.0256(2) 0.0472(9) Uani 1 1 d . . . . .
H011 H 0.7659 0.6914 0.0126 0.057 Uiso 1 1 calc R U . . .
C012 C 0.1438(4) 0.5839(3) 0.3971(2) 0.0437(8) Uani 1 1 d . . . . .
H01A H 0.1752 0.5994 0.3429 0.052 Uiso 1 1 calc R U . . .
H01B H 0.1615 0.5199 0.4074 0.052 Uiso 1 1 calc R U . . .
C013 C 0.0911(4) 0.1697(3) 0.5412(2) 0.0412(8) Uani 1 1 d . . . . .
H013 H 0.0615 0.1316 0.5848 0.049 Uiso 1 1 calc R U . . .
C014 C 0.5983(4) 0.7160(3) -0.0150(2) 0.0477(10) Uani 1 1 d . . . . .
H014 H 0.6304 0.7595 -0.0551 0.057 Uiso 1 1 calc R U . . .
C015 C 0.7242(4) 0.5726(3) 0.1328(3) 0.0568(11) Uani 1 1 d D . . . .
H01C H 0.7030 0.5765 0.1912 0.068 Uiso 0.5 1 calc R U P A 1
H01D H 0.7001 0.4965 0.1086 0.068 Uiso 0.5 1 calc R U P A 1
H01E H 0.6708 0.5033 0.1459 0.068 Uiso 0.5 1 calc R U P B 2
H01F H 0.7869 0.5596 0.0950 0.068 Uiso 0.5 1 calc R U P B 2
C016 C 0.5874(4) 0.9608(3) 0.1757(3) 0.0480(9) Uani 1 1 d . . . . .
H016 H 0.6713 0.9975 0.1609 0.058 Uiso 1 1 calc R U . . .
C017 C 0.6479(4) 0.9566(3) 0.5456(4) 0.0667(14) Uani 1 1 d . . . . .
H01G H 0.6178 0.9801 0.4966 0.100 Uiso 1 1 calc R U . . .
H01H H 0.7434 0.9769 0.5505 0.100 Uiso 1 1 calc R U . . .
H01I H 0.6229 0.9901 0.5962 0.100 Uiso 1 1 calc R U . . .
C018 C 0.6957(4) 0.9021(3) 0.2927(3) 0.0489(9) Uani 1 1 d . . . . .
H01J H 0.6824 0.8274 0.2965 0.059 Uiso 0.7 1 calc R U P C 1
H01K H 0.7026 0.9411 0.3503 0.059 Uiso 0.7 1 calc R U P C 1
H01L H 0.7467 0.9753 0.3218 0.059 Uiso 0.3 1 calc R U P D 2
H01M H 0.6643 0.8594 0.3364 0.059 Uiso 0.3 1 calc R U P D 2
C019 C 0.4772(5) 0.9634(3) 0.1313(2) 0.0514(10) Uani 1 1 d . . . . .
H019 H 0.4862 1.0023 0.0868 0.062 Uiso 1 1 calc R U . . .
C01A C 0.2804(4) 0.5971(3) 0.0775(3) 0.0486(9) Uani 1 1 d . . . . .
H01N H 0.2788 0.6253 0.1371 0.058 Uiso 1 1 calc R U . . .
H01O H 0.2425 0.5187 0.0696 0.058 Uiso 1 1 calc R U . . .
C01B C 0.3403(4) 0.8533(3) 0.2160(3) 0.0479(9) Uani 1 1 d . . . . .
C01C C 0.3552(5) 0.9105(3) 0.1509(3) 0.0542(10) Uani 1 1 d . . . . .
H01P H 0.2801 0.9129 0.1199 0.065 Uiso 1 1 calc R U . . .
C01D C -0.0020(4) 0.5577(4) 0.3880(4) 0.0743(15) Uani 1 1 d . . . . .
H01Q H -0.0430 0.4994 0.3405 0.111 Uiso 1 1 calc R U . . .
H01R H -0.0218 0.6203 0.3782 0.111 Uiso 1 1 calc R U . . .
H01S H -0.0363 0.5363 0.4394 0.111 Uiso 1 1 calc R U . . .
C01E C 0.1927(5) 0.6350(4) 0.0233(3) 0.0675(13) Uani 1 1 d . . . . .
H01T H 0.1941 0.6085 -0.0359 0.101 Uiso 1 1 calc R U . . .
H01U H 0.2249 0.7127 0.0338 0.101 Uiso 1 1 calc R U . . .
H01V H 0.1028 0.6081 0.0374 0.101 Uiso 1 1 calc R U . . .
C01F C 0.0178(4) 0.3367(4) 0.1600(3) 0.0741(15) Uani 1 1 d . . . . .
H01W H 0.0320 0.3144 0.1024 0.111 Uiso 1 1 calc R U . . .
H01X H -0.0264 0.3885 0.1611 0.111 Uiso 1 1 calc R U . . .
H01Y H -0.0367 0.2748 0.1815 0.111 Uiso 1 1 calc R U . . .
C01G C 0.8971(7) 0.9468(4) 0.0380(3) 0.0942(19) Uani 1 1 d D U . . .
H1 H 0.8249 0.9092 0.0643 0.113 Uiso 1 1 calc R U . . .
C01H C 0.2030(6) 0.7903(5) 0.2322(5) 0.0958(14) Uani 1 1 d . U . E 1
H01Z H 0.1475 0.7609 0.1775 0.115 Uiso 1 1 calc R U . E 1
H H 0.2067 0.7296 0.2576 0.115 Uiso 1 1 calc R U . E 1
C01I C 0.9975(7) 0.9093(5) 0.0286(3) 0.0951(19) Uani 1 1 d D U . . .
H2 H 0.9952 0.8469 0.0488 0.114 Uiso 1 1 calc R U . . .
C01J C 0.8980(6) 1.0373(5) 0.0103(3) 0.0922(18) Uani 1 1 d D U . . .
H3 H 0.8278 1.0628 0.0179 0.111 Uiso 1 1 calc R U . . .
C01K C 0.8234(6) 0.9489(6) 0.2576(4) 0.0554(15) Uani 0.7 1 d . . P F 1
H01 H 0.8193 0.9089 0.2015 0.083 Uiso 0.7 1 calc R U P F 1
HA H 0.8954 0.9450 0.2943 0.083 Uiso 0.7 1 calc R U P F 1
HB H 0.8384 1.0232 0.2542 0.083 Uiso 0.7 1 calc R U P F 1
C5 C 0.8687(7) 0.6218(6) 0.1367(5) 0.0413(16) Uani 0.5 1 d . . P G 1
H5A H 0.8953 0.6053 0.0814 0.062 Uiso 0.5 1 calc R U P G 1
H5B H 0.9108 0.5935 0.1775 0.062 Uiso 0.5 1 calc R U P G 1
H5C H 0.8952 0.6989 0.1538 0.062 Uiso 0.5 1 calc R U P G 1
C7 C 0.7938(10) 0.6357(8) 0.2053(6) 0.066(2) Uani 0.5 1 d D . P G 2
H7A H 0.8417 0.7068 0.1945 0.099 Uiso 0.5 1 calc R U P G 2
H7B H 0.8559 0.6054 0.2268 0.099 Uiso 0.5 1 calc R U P G 2
H7C H 0.7337 0.6405 0.2468 0.099 Uiso 0.5 1 calc R U P G 2
C8 C 0.780(2) 0.8625(19) 0.2516(10) 0.075(5) Uani 0.3 1 d . . P F 2
H8A H 0.7308 0.7931 0.2169 0.112 Uiso 0.3 1 calc R U P F 2
H8B H 0.8442 0.8547 0.2928 0.112 Uiso 0.3 1 calc R U P F 2
H8C H 0.8265 0.9115 0.2158 0.112 Uiso 0.3 1 calc R U P F 2
S1 S 0.34160(7) 0.45501(6) 0.52315(4) 0.02787(17) Uani 1 1 d . U . . .
C10 C 0.6793(4) 0.3140(3) 0.2359(2) 0.0412(8) Uani 1 1 d . . . . .
H10A H 0.6666 0.3228 0.1776 0.062 Uiso 1 1 calc R U . . .
H10B H 0.6580 0.2386 0.2379 0.062 Uiso 1 1 calc R U . . .
H10C H 0.7707 0.3533 0.2593 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1408(6) 0.8475(5) 0.2850(5) 0.0958(14) Uani 1 1 d . U . E 1
H9A H 0.1299 0.9046 0.2586 0.144 Uiso 1 1 calc R U . E 1
H9B H 0.1950 0.8780 0.3393 0.144 Uiso 1 1 calc R U . E 1
H9C H 0.0548 0.7992 0.2936 0.144 Uiso 1 1 calc R U . E 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N2 Zn1 S1 113.87(7) . 2_666 ?
N2 Zn1 S1 132.01(7) . . ?
N1 Zn1 N2 94.65(10) . . ?
N1 Zn1 S1 111.19(8) . . ?
N1 Zn1 S1 115.24(8) . 2_666 ?
S1 Zn1 S1 91.30(3) . 2_666 ?
C2 N3 C1 123.9(3) . . ?
C2 N2 Zn1 116.46(19) . . ?
C2 N2 C4 119.3(2) . . ?
C4 N2 Zn1 124.11(18) . . ?
C1 N1 Zn1 118.07(19) . . ?
C1 N1 C6 119.2(2) . . ?
C6 N1 Zn1 122.36(19) . . ?
C2 N5 H5 117.6 . . ?
C2 N5 C00H 124.9(2) . . ?
C00H N5 H5 117.6 . . ?
C1 N4 H4 116.7 . . ?
C1 N4 C00M 126.6(3) . . ?
C00M N4 H4 116.7 . . ?
C4 C008 C00J 121.6(3) . . ?
C00R C008 C4 118.1(3) . . ?
C00R C008 C00J 120.3(3) . . ?
C6 C009 C00C 121.8(3) . . ?
C6 C009 C00K 117.7(3) . . ?
C00K C009 C00C 120.5(3) . . ?
N3 C2 N5 113.6(3) . . ?
N2 C2 N3 128.2(3) . . ?
N2 C2 N5 118.2(2) . . ?
N3 C1 N4 113.6(3) . . ?
N1 C1 N3 127.9(3) . . ?
N1 C1 N4 118.5(3) . . ?
C009 C00C H00A 108.5 . . ?
C009 C00C H00B 108.5 . . ?
H00A C00C H00B 107.5 . . ?
C017 C00C C009 115.0(3) . . ?
C017 C00C H00A 108.5 . . ?
C017 C00C H00B 108.5 . . ?
C008 C4 N2 120.4(3) . . ?
C008 C4 C00E 121.1(3) . . ?
C00E C4 N2 118.4(3) . . ?
C4 C00E C00W 120.0(3) . . ?
C00Q C00E C4 118.3(3) . . ?
C00Q C00E C00W 121.6(3) . . ?
C3 C00F H00F 119.9 . . ?
C3 C00F C00N 120.2(3) . . ?
C00N C00F H00F 119.9 . . ?
C00F C3 C00V 120.0(3) . . ?
C00F C3 S1 121.4(2) . . ?
C00V C3 S1 118.6(2) . . ?
C00T C00H N5 119.8(3) . . ?
C00Y C00H N5 118.2(3) . . ?
C00Y C00H C00T 121.9(3) . . ?
C009 C6 N1 121.0(3) . . ?
C009 C6 C00O 121.5(3) . . ?
C00O C6 N1 117.5(3) . . ?
C008 C00J H00C 108.7 . . ?
C008 C00J H00D 108.7 . . ?
C008 C00J C10 114.2(3) . . ?
H00C C00J H00D 107.6 . . ?
C10 C00J H00C 108.7 . . ?
C10 C00J H00D 108.7 . . ?
C009 C00K H00K 119.4 . . ?
C00L C00K C009 121.3(3) . . ?
C00L C00K H00K 119.4 . . ?
C00K C00L H00L 119.6 . . ?
C00K C00L C00X 120.7(3) . . ?
C00X C00L H00L 119.6 . . ?
C00U C00M N4 118.6(3) . . ?
C01B C00M N4 119.0(3) . . ?
C01B C00M C00U 122.3(3) . . ?
C00F C00N H00N 120.0 . . ?
C00P C00N C00F 120.1(3) . . ?
C00P C00N H00N 120.0 . . ?
C6 C00O C012 119.5(3) . . ?
C00X C00O C6 118.2(3) . . ?
C00X C00O C012 122.3(3) . . ?
C00N C00P H00P 120.2 . . ?
C00N C00P C013 119.6(3) . . ?
C013 C00P H00P 120.2 . . ?
C00E C00Q H00Q 119.6 . . ?
C00S C00Q C00E 120.8(3) . . ?
C00S C00Q H00Q 119.6 . . ?
C008 C00R H00R 119.3 . . ?
C00S C00R C008 121.4(3) . . ?
C00S C00R H00R 119.3 . . ?
C00Q C00S H00S 119.8 . . ?
C00R C00S C00Q 120.3(3) . . ?
C00R C00S H00S 119.8 . . ?
C00H C00T C010 117.7(3) . . ?
C00H C00T C01A 119.6(3) . . ?
C010 C00T C01A 122.6(3) . . ?
C00M C00U C018 120.4(3) . . ?
C016 C00U C00M 116.9(3) . . ?
C016 C00U C018 122.7(3) . . ?
C3 C00V H00V 120.2 . . ?
C013 C00V C3 119.6(3) . . ?
C013 C00V H00V 120.2 . . ?
C00E C00W H00E 108.1 . . ?
C00E C00W H00G 108.1 . . ?
H00E C00W H00G 107.3 . . ?
C01F C00W C00E 116.8(3) . . ?
C01F C00W H00E 108.1 . . ?
C01F C00W H00G 108.1 . . ?
C00L C00X C00O 120.7(3) . . ?
C00L C00X H00X 119.7 . . ?
C00O C00X H00X 119.7 . . ?
C00H C00Y C011 118.0(3) . . ?
C00H C00Y C015 120.5(3) . . ?
C011 C00Y C015 121.6(4) . . ?
C00T C010 H010 119.5 . . ?
C014 C010 C00T 120.9(4) . . ?
C014 C010 H010 119.5 . . ?
C00Y C011 H011 119.3 . . ?
C014 C011 C00Y 121.4(4) . . ?
C014 C011 H011 119.3 . . ?
C00O C012 H01A 108.1 . . ?
C00O C012 H01B 108.1 . . ?
H01A C012 H01B 107.3 . . ?
C01D C012 C00O 117.0(3) . . ?
C01D C012 H01A 108.1 . . ?
C01D C012 H01B 108.1 . . ?
C00P C013 H013 119.7 . . ?
C00V C013 C00P 120.6(3) . . ?
C00V C013 H013 119.7 . . ?
C010 C014 H014 120.0 . . ?
C011 C014 C010 120.1(3) . . ?
C011 C014 H014 120.0 . . ?
C00Y C015 H01C 107.1 . . ?
C00Y C015 H01D 107.1 . . ?
C00Y C015 H01E 108.1 . . ?
C00Y C015 H01F 108.1 . . ?
H01C C015 H01D 106.8 . . ?
H01E C015 H01F 107.3 . . ?
C5 C015 C00Y 120.9(4) . . ?
C5 C015 H01C 107.1 . . ?
C5 C015 H01D 107.1 . . ?
C7 C015 C00Y 116.7(6) . . ?
C7 C015 H01E 108.1 . . ?
C7 C015 H01F 108.1 . . ?
C00U C016 H016 119.4 . . ?
C019 C016 C00U 121.2(4) . . ?
C019 C016 H016 119.4 . . ?
C00C C017 H01G 109.5 . . ?
C00C C017 H01H 109.5 . . ?
C00C C017 H01I 109.5 . . ?
H01G C017 H01H 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C00U C018 H01J 108.7 . . ?
C00U C018 H01K 108.7 . . ?
C00U C018 H01L 107.7 . . ?
C00U C018 H01M 107.7 . . ?
C00U C018 C01K 114.4(4) . . ?
H01J C018 H01K 107.6 . . ?
H01L C018 H01M 107.1 . . ?
C01K C018 H01J 108.7 . . ?
C01K C018 H01K 108.7 . . ?
C8 C018 C00U 118.3(8) . . ?
C8 C018 H01L 107.7 . . ?
C8 C018 H01M 107.7 . . ?
C016 C019 H019 119.8 . . ?
C01C C019 C016 120.5(4) . . ?
C01C C019 H019 119.8 . . ?
C00T C01A H01N 108.4 . . ?
C00T C01A H01O 108.4 . . ?
C00T C01A C01E 115.5(4) . . ?
H01N C01A H01O 107.5 . . ?
C01E C01A H01N 108.4 . . ?
C01E C01A H01O 108.4 . . ?
C00M C01B C01C 118.6(4) . . ?
C00M C01B C01H 122.6(4) . . ?
C01C C01B C01H 118.7(5) . . ?
C019 C01C C01B 120.5(4) . . ?
C019 C01C H01P 119.7 . . ?
C01B C01C H01P 119.7 . . ?
C012 C01D H01Q 109.5 . . ?
C012 C01D H01R 109.5 . . ?
C012 C01D H01S 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
H01Q C01D H01S 109.5 . . ?
H01R C01D H01S 109.5 . . ?
C01A C01E H01T 109.5 . . ?
C01A C01E H01U 109.5 . . ?
C01A C01E H01V 109.5 . . ?
H01T C01E H01U 109.5 . . ?
H01T C01E H01V 109.5 . . ?
H01U C01E H01V 109.5 . . ?
C00W C01F H01W 109.5 . . ?
C00W C01F H01X 109.5 . . ?
C00W C01F H01Y 109.5 . . ?
H01W C01F H01X 109.5 . . ?
H01W C01F H01Y 109.5 . . ?
H01X C01F H01Y 109.5 . . ?
C01I C01G H1 119.2 . . ?
C01I C01G C01J 121.7(6) . . ?
C01J C01G H1 119.2 . . ?
C01B C01H H01Z 108.3 . . ?
C01B C01H H 108.3 . . ?
H01Z C01H H 107.4 . . ?
C9 C01H C01B 115.9(5) . . ?
C9 C01H H01Z 108.3 . . ?
C9 C01H H 108.3 . . ?
C01G C01I H2 120.2 . . ?
C01G C01I C01J 119.6(6) . 2_775 ?
C01J C01I H2 120.2 2_775 . ?
C01G C01J C01I 118.7(6) . 2_775 ?
C01G C01J H3 120.6 . . ?
C01I C01J H3 120.6 2_775 . ?
C018 C01K H01 109.5 . . ?
C018 C01K HA 109.5 . . ?
C018 C01K HB 109.5 . . ?
H01 C01K HA 109.5 . . ?
H01 C01K HB 109.5 . . ?
HA C01K HB 109.5 . . ?
C015 C5 H5A 109.5 . . ?
C015 C5 H5B 109.5 . . ?
C015 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C015 C7 H7A 109.5 . . ?
C015 C7 H7B 109.5 . . ?
C015 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C018 C8 H8A 109.5 . . ?
C018 C8 H8B 109.5 . . ?
C018 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Zn1 S1 Zn1 88.70(3) . 2_666 ?
C3 S1 Zn1 115.24(10) . 2_666 ?
C3 S1 Zn1 115.95(10) . . ?
C00J C10 H10A 109.5 . . ?
C00J C10 H10B 109.5 . . ?
C00J C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C01H C9 H9A 109.5 . . ?
C01H C9 H9B 109.5 . . ?
C01H C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Zn1 N2 1.974(2) . ?
Zn1 N1 1.955(2) . ?
Zn1 S1 2.3514(8) . ?
Zn1 S1 2.4494(8) 2_666 ?
N3 C2 1.346(4) . ?
N3 C1 1.348(4) . ?
N2 C2 1.328(4) . ?
N2 C4 1.445(4) . ?
N1 C1 1.325(4) . ?
N1 C6 1.446(4) . ?
N5 H5 0.8800 . ?
N5 C2 1.372(4) . ?
N5 C00H 1.435(4) . ?
N4 H4 0.8800 . ?
N4 C1 1.371(4) . ?
N4 C00M 1.434(4) . ?
C008 C4 1.407(4) . ?
C008 C00J 1.508(5) . ?
C008 C00R 1.400(4) . ?
C009 C00C 1.497(5) . ?
C009 C6 1.402(5) . ?
C009 C00K 1.409(4) . ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00C C017 1.494(5) . ?
C4 C00E 1.414(4) . ?
C00E C00Q 1.395(4) . ?
C00E C00W 1.510(5) . ?
C00F H00F 0.9500 . ?
C00F C3 1.378(4) . ?
C00F C00N 1.390(5) . ?
C3 C00V 1.390(4) . ?
C3 S1 1.744(3) . ?
C00H C00T 1.397(5) . ?
C00H C00Y 1.391(5) . ?
C6 C00O 1.406(5) . ?
C00J H00C 0.9900 . ?
C00J H00D 0.9900 . ?
C00J C10 1.530(4) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.362(5) . ?
C00L H00L 0.9500 . ?
C00L C00X 1.381(5) . ?
C00M C00U 1.402(5) . ?
C00M C01B 1.385(5) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.377(5) . ?
C00O C00X 1.398(5) . ?
C00O C012 1.505(5) . ?
C00P H00P 0.9500 . ?
C00P C013 1.387(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.389(5) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.372(5) . ?
C00S H00S 0.9500 . ?
C00T C010 1.398(5) . ?
C00T C01A 1.504(5) . ?
C00U C016 1.398(5) . ?
C00U C018 1.504(5) . ?
C00V H00V 0.9500 . ?
C00V C013 1.383(5) . ?
C00W H00E 0.9900 . ?
C00W H00G 0.9900 . ?
C00W C01F 1.494(5) . ?
C00X H00X 0.9500 . ?
C00Y C011 1.395(5) . ?
C00Y C015 1.499(6) . ?
C010 H010 0.9500 . ?
C010 C014 1.381(6) . ?
C011 H011 0.9500 . ?
C011 C014 1.364(6) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C012 C01D 1.504(6) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H01C 0.9900 . ?
C015 H01D 0.9900 . ?
C015 H01E 0.9900 . ?
C015 H01F 0.9900 . ?
C015 C5 1.485(7) . ?
C015 C7 1.360(9) . ?
C016 H016 0.9500 . ?
C016 C019 1.380(6) . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C018 H01J 0.9900 . ?
C018 H01K 0.9900 . ?
C018 H01L 0.9900 . ?
C018 H01M 0.9900 . ?
C018 C01K 1.512(7) . ?
C018 C8 1.379(16) . ?
C019 H019 0.9500 . ?
C019 C01C 1.367(6) . ?
C01A H01N 0.9900 . ?
C01A H01O 0.9900 . ?
C01A C01E 1.528(6) . ?
C01B C01C 1.391(6) . ?
C01B C01H 1.517(7) . ?
C01C H01P 0.9500 . ?
C01D H01Q 0.9800 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01E H01T 0.9800 . ?
C01E H01U 0.9800 . ?
C01E H01V 0.9800 . ?
C01F H01W 0.9800 . ?
C01F H01X 0.9800 . ?
C01F H01Y 0.9800 . ?
C01G H1 0.9500 . ?
C01G C01I 1.366(8) . ?
C01G C01J 1.372(7) . ?
C01H H01Z 0.9900 . ?
C01H H 0.9900 . ?
C01H C9 1.428(8) . ?
C01I H2 0.9500 . ?
C01I C01J 1.378(7) 2_775 ?
C01J C01I 1.378(7) 2_775 ?
C01J H3 0.9500 . ?
C01K H01 0.9800 . ?
C01K HA 0.9800 . ?
C01K HB 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
S1 Zn1 2.4493(8) 2_666 ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
Zn1 N2 C2 N3 -16.2(4) . . . . ?
Zn1 N2 C2 N5 164.7(2) . . . . ?
Zn1 N2 C4 C008 -72.1(3) . . . . ?
Zn1 N2 C4 C00E 103.4(3) . . . . ?
Zn1 N1 C1 N3 5.4(4) . . . . ?
Zn1 N1 C1 N4 -174.1(2) . . . . ?
Zn1 N1 C6 C009 98.2(3) . . . . ?
Zn1 N1 C6 C00O -79.4(3) . . . . ?
N2 C4 C00E C00Q -173.2(3) . . . . ?
N2 C4 C00E C00W 4.0(4) . . . . ?
N1 C6 C00O C00X 177.9(3) . . . . ?
N1 C6 C00O C012 -0.5(5) . . . . ?
N5 C00H C00T C010 -177.5(3) . . . . ?
N5 C00H C00T C01A 1.5(4) . . . . ?
N5 C00H C00Y C011 175.7(3) . . . . ?
N5 C00H C00Y C015 -4.9(4) . . . . ?
N4 C00M C00U C016 -175.6(3) . . . . ?
N4 C00M C00U C018 3.5(5) . . . . ?
N4 C00M C01B C01C 175.2(3) . . . . ?
N4 C00M C01B C01H -8.0(6) . . . . ?
C008 C4 C00E C00Q 2.3(4) . . . . ?
C008 C4 C00E C00W 179.5(3) . . . . ?
C008 C00R C00S C00Q 0.9(5) . . . . ?
C009 C6 C00O C00X 0.3(5) . . . . ?
C009 C6 C00O C012 -178.1(3) . . . . ?
C009 C00K C00L C00X -0.3(5) . . . . ?
C2 N3 C1 N1 20.9(5) . . . . ?
C2 N3 C1 N4 -159.6(3) . . . . ?
C2 N2 C4 C008 103.1(3) . . . . ?
C2 N2 C4 C00E -81.4(3) . . . . ?
C2 N5 C00H C00T -84.7(4) . . . . ?
C2 N5 C00H C00Y 99.2(4) . . . . ?
C1 N3 C2 N2 -14.1(5) . . . . ?
C1 N3 C2 N5 165.0(3) . . . . ?
C1 N1 C6 C009 -89.3(4) . . . . ?
C1 N1 C6 C00O 93.1(4) . . . . ?
C1 N4 C00M C00U -82.0(4) . . . . ?
C1 N4 C00M C01B 101.6(4) . . . . ?
C00C C009 C6 N1 2.0(5) . . . . ?
C00C C009 C6 C00O 179.5(3) . . . . ?
C00C C009 C00K C00L -179.5(3) . . . . ?
C4 N2 C2 N3 168.2(3) . . . . ?
C4 N2 C2 N5 -10.8(4) . . . . ?
C4 C008 C00J C10 -138.3(3) . . . . ?
C4 C008 C00R C00S 2.2(4) . . . . ?
C4 C00E C00Q C00S 0.9(4) . . . . ?
C4 C00E C00W C01F 167.5(4) . . . . ?
C00E C00Q C00S C00R -2.5(5) . . . . ?
C00F C3 C00V C013 -1.0(5) . . . . ?
C00F C3 S1 Zn1 -117.3(2) . . . 2_666 ?
C00F C3 S1 Zn1 -15.6(3) . . . . ?
C00F C00N C00P C013 -1.6(5) . . . . ?
C3 C00F C00N C00P 1.0(5) . . . . ?
C3 C00V C013 C00P 0.4(5) . . . . ?
C00H N5 C2 N3 6.8(4) . . . . ?
C00H N5 C2 N2 -174.1(3) . . . . ?
C00H C00T C010 C014 2.2(5) . . . . ?
C00H C00T C01A C01E -175.0(3) . . . . ?
C00H C00Y C011 C014 1.6(5) . . . . ?
C00H C00Y C015 C5 -160.9(5) . . . . ?
C00H C00Y C015 C7 -90.1(7) . . . . ?
C6 N1 C1 N3 -167.5(3) . . . . ?
C6 N1 C1 N4 13.0(4) . . . . ?
C6 C009 C00C C017 130.1(4) . . . . ?
C6 C009 C00K C00L 0.3(5) . . . . ?
C6 C00O C00X C00L -0.3(5) . . . . ?
C6 C00O C012 C01D -169.8(4) . . . . ?
C00J C008 C4 N2 -7.7(4) . . . . ?
C00J C008 C4 C00E 176.8(3) . . . . ?
C00J C008 C00R C00S -178.4(3) . . . . ?
C00K C009 C00C C017 -50.0(5) . . . . ?
C00K C009 C6 N1 -177.8(3) . . . . ?
C00K C009 C6 C00O -0.3(5) . . . . ?
C00K C00L C00X C00O 0.3(6) . . . . ?
C00M N4 C1 N3 5.3(5) . . . . ?
C00M N4 C1 N1 -175.2(3) . . . . ?
C00M C00U C016 C019 0.2(5) . . . . ?
C00M C00U C018 C01K 171.6(4) . . . . ?
C00M C00U C018 C8 122.1(12) . . . . ?
C00M C01B C01C C019 0.7(6) . . . . ?
C00M C01B C01H C9 97.2(7) . . . . ?
C00N C00F C3 C00V 0.4(5) . . . . ?
C00N C00F C3 S1 -177.1(2) . . . . ?
C00N C00P C013 C00V 1.0(5) . . . . ?
C00Q C00E C00W C01F -15.4(5) . . . . ?
C00R C008 C4 N2 171.6(3) . . . . ?
C00R C008 C4 C00E -3.8(4) . . . . ?
C00R C008 C00J C10 42.4(4) . . . . ?
C00T C00H C00Y C011 -0.4(5) . . . . ?
C00T C00H C00Y C015 179.1(3) . . . . ?
C00T C010 C014 C011 -1.0(5) . . . . ?
C00U C00M C01B C01C -1.1(5) . . . . ?
C00U C00M C01B C01H 175.8(4) . . . . ?
C00U C016 C019 C01C -0.5(6) . . . . ?
C00V C3 S1 Zn1 65.3(3) . . . 2_666 ?
C00V C3 S1 Zn1 166.9(2) . . . . ?
C00W C00E C00Q C00S -176.3(3) . . . . ?
C00X C00O C012 C01D 11.9(6) . . . . ?
C00Y C00H C00T C010 -1.5(5) . . . . ?
C00Y C00H C00T C01A 177.5(3) . . . . ?
C00Y C011 C014 C010 -1.0(5) . . . . ?
C010 C00T C01A C01E 3.9(5) . . . . ?
C011 C00Y C015 C5 18.6(7) . . . . ?
C011 C00Y C015 C7 89.3(7) . . . . ?
C012 C00O C00X C00L 178.1(3) . . . . ?
C015 C00Y C011 C014 -177.8(4) . . . . ?
C016 C00U C018 C01K -9.3(6) . . . . ?
C016 C00U C018 C8 -58.9(12) . . . . ?
C016 C019 C01C C01B 0.1(6) . . . . ?
C018 C00U C016 C019 -178.9(4) . . . . ?
C01A C00T C010 C014 -176.8(3) . . . . ?
C01B C00M C00U C016 0.6(5) . . . . ?
C01B C00M C00U C018 179.8(3) . . . . ?
C01C C01B C01H C9 -86.0(8) . . . . ?
C01H C01B C01C C019 -176.2(4) . . . . ?
C01I C01G C01J C01I 0.7(8) . . . 2_775 ?
C01J C01G C01I C01J -0.7(9) . . . 2_775 ?
S1 C3 C00V C013 176.5(3) . . . . ?
