#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:15:56 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/90/7249012.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_7249012
loop_
_publ_author_name
'Panda, Subhra Jyoti'
'Agrawalla, Suraj Kumar'
'Purohit, Chandra Shekhar'
_publ_section_title
;
 Crystallographic insight into the binding modes of group 12 metal cations
 with N7-alkylated purines
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4418
_journal_page_last               4430
_journal_paper_doi               10.1039/D4CE00341A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(C24 H18 Cl3.917 N8 Zn)'
_chemical_formula_sum            'C48 H36 Cl7.91 N16 Zn2'
_chemical_formula_weight         1248.25
_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             2024-03-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.232(2)
_cell_angle_beta                 96.974(2)
_cell_angle_gamma                92.585(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9320(2)
_cell_length_b                   14.3027(3)
_cell_length_c                   19.3085(4)
_cell_measurement_reflns_used    17436
_cell_measurement_temperature    260.89
_cell_measurement_theta_max      75.6630
_cell_measurement_theta_min      3.8030
_cell_volume                     2719.67(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      260.89
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  21.34   0.38    2.00    --  -38.50  93.00 -31.00  243
  2  ω      0.00  80.94   0.38    2.00    --   49.56 -93.00-143.00  213
  3  ω     34.00 105.06   0.38    2.00    --  102.63 -93.00-143.00  187
  4  ω   -101.00 -23.86   0.38    2.00    --  -38.50 -64.00-159.86  203
  5  ω   -108.00 -34.28   0.38    2.00    --  -38.50 -19.00  60.00  194
  6  ω     46.00 115.16   0.38    2.00    --   49.56  37.00   0.00  182
  7  ω    -17.00  52.16   0.38    2.00    --   49.56 -37.00  90.00  182
  8  ω    -17.00  52.16   0.38    2.00    --   49.56 -37.00   0.00  182
  9  ω    -13.00  60.34   0.38    2.00    --   49.56 -57.00-120.00  193
 10  ω     95.00 171.00   0.38    2.00    --  102.63  15.00  30.00  200
 11  ω     40.00 116.00   0.38    2.00    --  102.63 -61.00  60.00  200
 12  ω     90.00 163.72   0.38    2.00    --  102.63  61.00-120.00  194
 13  ω     40.00 111.06   0.38    2.00    --  102.63-125.00-150.00  187
 14  ω     38.00 125.02   0.38    2.00    --  102.63 -77.00-150.00  229
 15  ω     95.00 171.00   0.38    2.00    --  102.63  15.00-180.00  200
 16  ω     92.00 165.34   0.38    2.00    --  102.63  55.00  56.97  193
 17  ω     98.00 165.64   0.38    2.00    --  102.63  45.00 -90.00  178
 18  ω     34.00 106.20   0.38    2.00    --  102.63 -94.00  60.00  190
 19  ω     98.00 165.64   0.38    2.00    --  102.63  45.00 120.00  178
 20  ω     34.00 106.20   0.38    2.00    --  102.63 -94.00 -30.00  190
 21  ω     90.00 163.72   0.38    2.00    --  102.63  61.00-180.00  194
 22  ω     38.00 125.02   0.38    2.00    --  102.63 -77.00  60.00  229
 23  ω     34.00 106.20   0.38    2.00    --  102.63 -94.00-150.00  190
 24  ω     97.00 164.64   0.38    2.00    --  102.63 125.00 120.00  178
 25  ω    103.00 165.70   0.38    2.00    --  102.63  77.00   0.00  165
 26  ω     40.00 111.06   0.38    2.00    --  102.63-125.00   0.00  187
 27  ω     34.00 106.20   0.38    2.00    --  102.63 -94.00  90.00  190
 28  ω     97.00 164.64   0.38    2.00    --  102.63 125.00  60.00  178
 29  ω     40.00 116.00   0.38    2.00    --  102.63 -61.00 -60.00  200
 30  ω    103.00 165.70   0.38    2.00    --  102.63  77.00 150.00  165
 31  ω    104.00 170.12   0.38    2.00    --  102.63  93.00 -31.00  174
;
_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  0.0501
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42962
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.786
_diffrn_reflns_theta_min         4.615
_exptl_absorpt_coefficient_mu    5.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       plate
_exptl_crystal_F_000             1261
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.832
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0699
_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)+(0.1440P)²+1.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8426
_reflns_number_total             11029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00341a2.cif
_cod_data_source_block           ZnBCP
_cod_depositor_comments
'Adding full bibliography for 7249004--7249012.cif.'
_cod_database_code               7249012
_shelx_shelxl_version_number     2018/3
_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   0.537
_shelx_estimated_absorpt_t_min   0.375
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10C,H10D), C10A(H10A,H10B), C00Z(H00A,H00B), C01Y(H01B,H01C)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C8(H8), C8A(H8A), C12(H12), C12A(H12A), C13(H13),
 C13A(H13A), C14(H14), C14A(H14A), C15(H15), C15A(H15A), C16(H16), C16A(H16A),
 C01A(H01A), C01G(H01G), C01L(H01L), C01M(H01M), C01R(H01R), C01W(H01W),
 C01X(H01X), C01Z(H01Z), C011(H011), C013(H013), C019(H019), C020(H020),
 C021(H021), C022(H022)
;
_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 0.22278(5) 0.39051(4) 0.55521(2) 0.04882(17) Uani 1 1 d . . . . .
Cl1 Cl -0.0686(4) 0.1146(4) 0.2790(2) 0.217(3) Uani 0.917(10) 1 d . . . . .
Cl1A Cl 0.72126(15) 0.09089(11) 0.69078(8) 0.0904(4) Uani 1 1 d . . . . .
Cl06 Cl 0.06031(12) 0.39140(9) 0.62449(6) 0.0692(3) Uani 1 1 d . . . . .
Cl08 Cl 0.30622(14) 0.53674(8) 0.54008(7) 0.0757(3) Uani 1 1 d . . . . .
N1 N 0.1321(5) 0.0896(3) 0.3609(2) 0.0721(10) Uani 1 1 d . . . . .
N1A N 0.4972(4) 0.1273(3) 0.7375(2) 0.0671(10) Uani 1 1 d . . . . .
N3 N 0.2430(4) 0.1889(3) 0.4535(2) 0.0635(9) Uani 1 1 d . . . . .
N3A N 0.3271(4) 0.2321(3) 0.68966(18) 0.0573(8) Uani 1 1 d . . . . .
N7 N -0.0258(4) 0.3164(3) 0.37221(18) 0.0598(9) Uani 1 1 d . . . . .
N7A N 0.5866(3) 0.2544(2) 0.58183(17) 0.0512(7) Uani 1 1 d . . . . .
N9 N 0.1366(4) 0.3366(3) 0.46181(17) 0.0578(8) Uani 1 1 d . . . . .
N9A N 0.3849(3) 0.3143(2) 0.58731(16) 0.0487(7) Uani 1 1 d . . . . .
C2 C 0.2280(5) 0.1118(4) 0.4157(3) 0.0731(13) Uani 1 1 d . . . . .
H2 H 0.290953 0.066632 0.427920 0.088 Uiso 1 1 calc R U . . .
C2A C 0.3802(5) 0.1712(3) 0.7363(2) 0.0661(11) Uani 1 1 d . . . . .
H2A H 0.329551 0.157232 0.772657 0.079 Uiso 1 1 calc R U . . .
C4 C 0.1492(4) 0.2507(3) 0.4325(2) 0.0520(9) Uani 1 1 d . . . . .
C4A C 0.4078(4) 0.2519(3) 0.64090(19) 0.0462(8) Uani 1 1 d . . . . .
C5 C 0.0481(4) 0.2364(3) 0.3767(2) 0.0556(9) Uani 1 1 d . . . . .
C5A C 0.5345(4) 0.2131(3) 0.63801(19) 0.0486(8) Uani 1 1 d . . . . .
C6 C 0.0409(5) 0.1512(3) 0.3420(2) 0.0639(11) Uani 1 1 d . . . . .
C6A C 0.5756(5) 0.1497(3) 0.6892(2) 0.0583(10) Uani 1 1 d . . . . .
C8 C 0.0311(5) 0.3730(3) 0.4241(2) 0.0642(11) Uani 1 1 d . . . . .
H8 H 0.000008 0.431690 0.432925 0.077 Uiso 1 1 calc R U . . .
C8A C 0.4935(4) 0.3131(3) 0.5542(2) 0.0525(9) Uani 1 1 d . . . . .
H8A H 0.504420 0.349483 0.515276 0.063 Uiso 1 1 calc R U . . .
C10 C -0.1413(5) 0.3390(4) 0.3205(2) 0.0685(12) Uani 1 1 d . . . . .
H10C H -0.182129 0.394514 0.335992 0.082 Uiso 1 1 calc R U . . .
H10D H -0.209305 0.287830 0.318036 0.082 Uiso 1 1 calc R U . . .
C10A C 0.7185(4) 0.2416(3) 0.5560(2) 0.0585(10) Uani 1 1 d . . . . .
H10A H 0.787525 0.235743 0.595621 0.070 Uiso 1 1 calc R U . . .
H10B H 0.742539 0.296985 0.530519 0.070 Uiso 1 1 calc R U . . .
C11 C -0.1003(5) 0.3558(3) 0.2484(2) 0.0591(10) Uani 1 1 d . . . . .
C11A C 0.7184(4) 0.1569(3) 0.5091(2) 0.0582(10) Uani 1 1 d . . . . .
C12 C -0.0095(6) 0.4269(4) 0.2379(3) 0.0740(13) Uani 1 1 d . . . . .
H12 H 0.026825 0.465324 0.275139 0.089 Uiso 1 1 calc R U . . .
C12A C 0.6013(5) 0.1132(4) 0.4769(3) 0.0730(13) Uani 1 1 d . . . . .
H12A H 0.517652 0.134891 0.484911 0.088 Uiso 1 1 calc R U . . .
C13 C 0.0296(7) 0.4425(4) 0.1714(3) 0.0829(15) Uani 1 1 d . . . . .
H13 H 0.091007 0.491445 0.164184 0.100 Uiso 1 1 calc R U . . .
C13A C 0.6062(7) 0.0367(5) 0.4324(3) 0.0901(17) Uani 1 1 d . . . . .
H13A H 0.526058 0.006921 0.411768 0.108 Uiso 1 1 calc R U . . .
C14 C -0.0240(6) 0.3845(4) 0.1170(3) 0.0818(15) Uani 1 1 d . . . . .
H14 H 0.003234 0.393342 0.072970 0.098 Uiso 1 1 calc R U . . .
C14A C 0.7281(8) 0.0056(4) 0.4191(3) 0.0872(17) Uani 1 1 d . . . . .
H14A H 0.731377 -0.043516 0.387684 0.105 Uiso 1 1 calc R U . . .
C15 C -0.1170(6) 0.3140(4) 0.1271(3) 0.0788(15) Uani 1 1 d . . . . .
H15 H -0.154070 0.275949 0.089816 0.095 Uiso 1 1 calc R U . . .
C15A C 0.8411(8) 0.0450(5) 0.4507(4) 0.099(2) Uani 1 1 d . . . . .
H15A H 0.923809 0.021605 0.442951 0.119 Uiso 1 1 calc R U . . .
C16 C -0.1562(5) 0.2990(4) 0.1930(2) 0.0705(12) Uani 1 1 d . . . . .
H16 H -0.219590 0.251073 0.199825 0.085 Uiso 1 1 calc R U . . .
C16A C 0.8395(6) 0.1226(4) 0.4964(4) 0.0874(16) Uani 1 1 d . . . . .
H16A H 0.920737 0.150132 0.517804 0.105 Uiso 1 1 calc R U . . .
Zn02 Zn 0.08472(6) 0.25041(5) -0.09592(3) 0.0675(2) Uani 1 1 d . . . . .
Cl2 Cl -0.10391(14) 0.27434(16) -0.05130(7) 0.0999(5) Uani 1 1 d . . . . .
Cl3 Cl 0.0617(2) 0.15389(17) -0.18711(11) 0.1297(8) Uani 1 1 d . . . . .
Cl07 Cl 0.51449(17) 0.63902(12) -0.12774(9) 0.0963(5) Uani 1 1 d . . . . .
Cl09 Cl 0.6020(3) 0.0419(2) 0.11707(13) 0.1413(8) Uani 1 1 d . . . . .
N00F N 0.1886(4) 0.3642(3) -0.12661(19) 0.0611(9) Uani 1 1 d . . . . .
N00G N 0.3197(4) 0.4508(3) -0.18862(18) 0.0580(8) Uani 1 1 d . . . . .
N00K N 0.2330(5) 0.4524(3) -0.0182(2) 0.0715(11) Uani 1 1 d . . . . .
N00N N 0.2165(4) 0.1983(3) -0.0184(2) 0.0765(11) Uani 1 1 d . . . . .
N00S N 0.3872(5) 0.5838(3) -0.0228(2) 0.0789(12) Uani 1 1 d . . . . .
N01O N 0.6074(6) 0.1317(5) 0.0016(4) 0.118(2) Uani 1 1 d . . . . .
N015 N 0.4266(5) 0.2065(4) -0.0686(3) 0.0866(13) Uani 1 1 d . . . . .
N016 N 0.2895(5) 0.1230(4) 0.0791(3) 0.0858(13) Uani 1 1 d . . . . .
C00R C 0.2506(4) 0.4362(3) -0.0851(2) 0.0582(10) Uani 1 1 d . . . . .
C00U C 0.5225(4) 0.4383(3) -0.2523(2) 0.0577(10) Uani 1 1 d . . . . .
C00V C 0.3340(5) 0.4908(3) -0.1228(2) 0.0584(10) Uani 1 1 d . . . . .
C00Z C 0.3855(5) 0.4795(4) -0.2499(2) 0.0630(11) Uani 1 1 d . . . . .
H00A H 0.396741 0.547180 -0.249985 0.076 Uiso 1 1 calc R U . . .
H00B H 0.326364 0.460533 -0.291828 0.076 Uiso 1 1 calc R U . . .
C01A C 0.5788(5) 0.3779(4) -0.2042(2) 0.0656(11) Uani 1 1 d . . . . .
H01A H 0.533418 0.360758 -0.166530 0.079 Uiso 1 1 calc R U . . .
C01E C 0.3514(5) 0.1833(4) -0.0179(3) 0.0703(12) Uani 1 1 d . . . . .
C01G C 0.7714(5) 0.3651(4) -0.2684(3) 0.0765(14) Uani 1 1 d . . . . .
H01G H 0.854534 0.340167 -0.273612 0.092 Uiso 1 1 calc R U . . .
C01I C 0.3977(6) 0.1342(4) 0.0433(3) 0.0759(13) Uani 1 1 d . . . . .
C01L C 0.7061(5) 0.3408(4) -0.2113(3) 0.0747(13) Uani 1 1 d . . . . .
H01L H 0.745540 0.300556 -0.177802 0.090 Uiso 1 1 calc R U . . .
C01M C 0.3026(6) 0.5271(4) 0.0081(3) 0.0784(14) Uani 1 1 d . . . . .
H01M H 0.291719 0.542445 0.053857 0.094 Uiso 1 1 calc R U . . .
C01N C 0.3328(6) 0.1508(5) 0.2067(3) 0.0844(16) Uani 1 1 d . . . . .
C01R C 0.1849(6) 0.1621(5) 0.0413(3) 0.0898(17) Uani 1 1 d . . . . .
H01R H 0.098810 0.163888 0.055435 0.108 Uiso 1 1 calc R U . . .
C01T C 0.5291(6) 0.1080(5) 0.0498(4) 0.0861(16) Uani 1 1 d . . . . .
C01W C 0.2661(7) 0.2325(5) 0.2177(4) 0.0967(19) Uani 1 1 d . . . . .
H01W H 0.187828 0.245318 0.188423 0.116 Uiso 1 1 calc R U . . .
C01X C 0.4477(8) 0.1345(5) 0.2519(3) 0.0955(18) Uani 1 1 d . . . . .
H01X H 0.493650 0.079943 0.247460 0.115 Uiso 1 1 calc R U . . .
C01Y C 0.2817(7) 0.0827(5) 0.1503(3) 0.0944(18) Uani 1 1 d . . . . .
H01B H 0.188165 0.063834 0.154828 0.113 Uiso 1 1 calc R U . . .
H01C H 0.334874 0.027328 0.155421 0.113 Uiso 1 1 calc R U . . .
C01Z C 0.3125(9) 0.2939(6) 0.2703(4) 0.109(2) Uani 1 1 d . . . . .
H01Z H 0.265166 0.347403 0.276384 0.130 Uiso 1 1 calc R U . . .
C011 C 0.2338(5) 0.3772(3) -0.1876(2) 0.0587(10) Uani 1 1 d . . . . .
H011 H 0.207829 0.338408 -0.226108 0.070 Uiso 1 1 calc R U . . .
C013 C 0.5900(5) 0.4617(3) -0.3097(2) 0.0630(10) Uani 1 1 d . . . . .
H013 H 0.551429 0.502026 -0.343329 0.076 Uiso 1 1 calc R U . . .
C017 C 0.4032(5) 0.5658(4) -0.0880(3) 0.0689(12) Uani 1 1 d . . . . .
C019 C 0.7156(5) 0.4245(4) -0.3166(3) 0.0727(13) Uani 1 1 d . . . . .
H019 H 0.760753 0.440856 -0.354513 0.087 Uiso 1 1 calc R U . . .
C020 C 0.4248(9) 0.2786(5) 0.3133(4) 0.103(2) Uani 1 1 d . . . . .
H020 H 0.455254 0.320884 0.349064 0.124 Uiso 1 1 calc R U . . .
C021 C 0.4952(9) 0.1997(6) 0.3043(4) 0.106(2) Uani 1 1 d . . . . .
H021 H 0.574957 0.189708 0.333266 0.127 Uiso 1 1 calc R U . . .
C022 C 0.5515(7) 0.1802(6) -0.0552(5) 0.115(3) Uani 1 1 d . . . . .
H022 H 0.609355 0.196242 -0.088130 0.139 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
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
Cl06 Zn1 Cl08 110.58(5) . . ?
N9 Zn1 Cl06 106.85(12) . . ?
N9 Zn1 Cl08 109.44(12) . . ?
N9A Zn1 Cl06 116.46(10) . . ?
N9A Zn1 Cl08 105.95(11) . . ?
N9A Zn1 N9 107.41(13) . . ?
C6 N1 C2 118.0(4) . . ?
C6A N1A C2A 117.4(4) . . ?
C2 N3 C4 112.4(4) . . ?
C4A N3A C2A 112.4(4) . . ?
C5 N7 C10 128.6(4) . . ?
C8 N7 C5 106.0(3) . . ?
C8 N7 C10 125.4(4) . . ?
C5A N7A C10A 129.1(3) . . ?
C8A N7A C5A 106.2(3) . . ?
C8A N7A C10A 124.7(3) . . ?
C4 N9 Zn1 129.7(3) . . ?
C8 N9 Zn1 123.4(3) . . ?
C8 N9 C4 105.4(3) . . ?
C4A N9A Zn1 131.6(3) . . ?
C8A N9A Zn1 123.0(3) . . ?
C8A N9A C4A 105.3(3) . . ?
N1 C2 H2 115.9 . . ?
N3 C2 N1 128.2(4) . . ?
N3 C2 H2 115.9 . . ?
N1A C2A H2A 115.7 . . ?
N3A C2A N1A 128.5(4) . . ?
N3A C2A H2A 115.7 . . ?
N3 C4 N9 126.3(4) . . ?
N3 C4 C5 124.5(4) . . ?
N9 C4 C5 109.2(3) . . ?
N3A C4A N9A 126.7(3) . . ?
N3A C4A C5A 124.3(3) . . ?
N9A C4A C5A 108.9(3) . . ?
N7 C5 C4 106.3(4) . . ?
C6 C5 N7 136.1(4) . . ?
C6 C5 C4 117.6(4) . . ?
N7A C5A C4A 105.9(3) . . ?
C6A C5A N7A 137.2(4) . . ?
C6A C5A C4A 116.9(4) . . ?
N1 C6 Cl1 112.8(4) . . ?
N1 C6 C5 119.3(4) . . ?
C5 C6 Cl1 128.0(4) . . ?
N1A C6A Cl1A 116.3(3) . . ?
N1A C6A C5A 120.3(4) . . ?
C5A C6A Cl1A 123.2(4) . . ?
N7 C8 H8 123.5 . . ?
N9 C8 N7 113.1(4) . . ?
N9 C8 H8 123.5 . . ?
N7A C8A H8A 123.1 . . ?
N9A C8A N7A 113.7(3) . . ?
N9A C8A H8A 123.1 . . ?
N7 C10 H10C 109.0 . . ?
N7 C10 H10D 109.0 . . ?
N7 C10 C11 112.8(4) . . ?
H10C C10 H10D 107.8 . . ?
C11 C10 H10C 109.0 . . ?
C11 C10 H10D 109.0 . . ?
N7A C10A H10A 108.9 . . ?
N7A C10A H10B 108.9 . . ?
N7A C10A C11A 113.4(4) . . ?
H10A C10A H10B 107.7 . . ?
C11A C10A H10A 108.9 . . ?
C11A C10A H10B 108.9 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 C16 120.1(5) . . ?
C16 C11 C10 119.9(5) . . ?
C12A C11A C10A 122.9(4) . . ?
C16A C11A C10A 119.3(5) . . ?
C16A C11A C12A 117.8(5) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11A C12A H12A 119.5 . . ?
C11A C12A C13A 120.9(5) . . ?
C13A C12A H12A 119.5 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A C12A 120.1(6) . . ?
C14A C13A H13A 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A C13A 119.8(6) . . ?
C15A C14A H14A 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14A C15A H15A 119.3 . . ?
C14A C15A C16A 121.4(6) . . ?
C16A C15A H15A 119.3 . . ?
C11 C16 C15 119.6(5) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C11A C16A C15A 119.9(6) . . ?
C11A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
Cl2 Zn02 Cl3 114.84(7) . . ?
N00F Zn02 Cl2 117.02(12) . . ?
N00F Zn02 Cl3 104.86(12) . . ?
N00F Zn02 N00N 102.92(17) . . ?
N00N Zn02 Cl2 106.91(14) . . ?
N00N Zn02 Cl3 109.55(16) . . ?
C00R N00F Zn02 127.3(3) . . ?
C011 N00F Zn02 127.1(3) . . ?
C011 N00F C00R 104.5(4) . . ?
C00V N00G C00Z 128.9(4) . . ?
C011 N00G C00V 106.9(4) . . ?
C011 N00G C00Z 124.2(4) . . ?
C01M N00K C00R 112.7(5) . . ?
C01E N00N Zn02 128.9(4) . . ?
C01R N00N Zn02 126.3(4) . . ?
C01R N00N C01E 104.5(5) . . ?
C017 N00S C01M 118.0(5) . . ?
C01T N01O C022 118.1(6) . . ?
C022 N015 C01E 112.4(6) . . ?
C01I N016 C01Y 129.4(5) . . ?
C01R N016 C01I 107.1(5) . . ?
C01R N016 C01Y 123.4(5) . . ?
N00F C00R C00V 109.7(4) . . ?
N00K C00R N00F 125.8(4) . . ?
N00K C00R C00V 124.5(4) . . ?
C01A C00U C00Z 123.9(4) . . ?
C01A C00U C013 119.3(4) . . ?
C013 C00U C00Z 116.7(4) . . ?
N00G C00V C00R 105.3(4) . . ?
C017 C00V N00G 138.2(5) . . ?
C017 C00V C00R 116.5(4) . . ?
N00G C00Z C00U 113.6(3) . . ?
N00G C00Z H00A 108.8 . . ?
N00G C00Z H00B 108.8 . . ?
C00U C00Z H00A 108.8 . . ?
C00U C00Z H00B 108.8 . . ?
H00A C00Z H00B 107.7 . . ?
C00U C01A H01A 119.8 . . ?
C00U C01A C01L 120.3(5) . . ?
C01L C01A H01A 119.8 . . ?
N00N C01E C01I 109.2(5) . . ?
N015 C01E N00N 125.7(5) . . ?
N015 C01E C01I 125.0(5) . . ?
C01L C01G H01G 119.7 . . ?
C019 C01G H01G 119.7 . . ?
C019 C01G C01L 120.5(5) . . ?
N016 C01I C01E 105.8(5) . . ?
N016 C01I C01T 137.3(6) . . ?
C01T C01I C01E 116.7(6) . . ?
C01A C01L H01L 120.3 . . ?
C01G C01L C01A 119.4(5) . . ?
C01G C01L H01L 120.3 . . ?
N00K C01M N00S 128.0(5) . . ?
N00K C01M H01M 116.0 . . ?
N00S C01M H01M 116.0 . . ?
C01W C01N C01Y 122.2(6) . . ?
C01X C01N C01W 116.9(7) . . ?
C01X C01N C01Y 120.8(6) . . ?
N00N C01R N016 113.4(5) . . ?
N00N C01R H01R 123.3 . . ?
N016 C01R H01R 123.3 . . ?
N01O C01T Cl09 115.9(5) . . ?
N01O C01T C01I 119.9(6) . . ?
C01I C01T Cl09 124.1(5) . . ?
C01N C01W H01W 119.1 . . ?
C01Z C01W C01N 121.8(7) . . ?
C01Z C01W H01W 119.1 . . ?
C01N C01X H01X 119.9 . . ?
C01N C01X C021 120.1(7) . . ?
C021 C01X H01X 119.9 . . ?
N016 C01Y H01B 109.2 . . ?
N016 C01Y H01C 109.2 . . ?
C01N C01Y N016 111.9(5) . . ?
C01N C01Y H01B 109.2 . . ?
C01N C01Y H01C 109.2 . . ?
H01B C01Y H01C 107.9 . . ?
C01W C01Z H01Z 119.5 . . ?
C020 C01Z C01W 121.0(8) . . ?
C020 C01Z H01Z 119.5 . . ?
N00F C011 N00G 113.6(4) . . ?
N00F C011 H011 123.2 . . ?
N00G C011 H011 123.2 . . ?
C00U C013 H013 119.9 . . ?
C00U C013 C019 120.1(5) . . ?
C019 C013 H013 119.9 . . ?
N00S C017 Cl07 117.9(4) . . ?
N00S C017 C00V 120.4(5) . . ?
C00V C017 Cl07 121.8(4) . . ?
C01G C019 C013 120.3(5) . . ?
C01G C019 H019 119.9 . . ?
C013 C019 H019 119.9 . . ?
C01Z C020 H020 120.2 . . ?
C01Z C020 C021 119.5(8) . . ?
C021 C020 H020 120.2 . . ?
C01X C021 H021 119.8 . . ?
C020 C021 C01X 120.5(7) . . ?
C020 C021 H021 119.8 . . ?
N01O C022 H022 116.1 . . ?
N015 C022 N01O 127.8(7) . . ?
N015 C022 H022 116.1 . . ?
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 Cl06 2.2180(11) . ?
Zn1 Cl08 2.2481(13) . ?
Zn1 N9 2.033(3) . ?
Zn1 N9A 2.022(3) . ?
Cl1 C6 1.600(6) . ?
Cl1A C6A 1.703(4) . ?
N1 C2 1.361(7) . ?
N1 C6 1.313(6) . ?
N1A C2A 1.343(6) . ?
N1A C6A 1.318(6) . ?
N3 C2 1.313(6) . ?
N3 C4 1.341(5) . ?
N3A C2A 1.334(5) . ?
N3A C4A 1.332(5) . ?
N7 C5 1.384(5) . ?
N7 C8 1.340(6) . ?
N7 C10 1.475(5) . ?
N7A C5A 1.382(5) . ?
N7A C8A 1.341(5) . ?
N7A C10A 1.475(5) . ?
N9 C4 1.367(5) . ?
N9 C8 1.329(5) . ?
N9A C4A 1.374(5) . ?
N9A C8A 1.320(5) . ?
C2 H2 0.9300 . ?
C2A H2A 0.9300 . ?
C4 C5 1.388(6) . ?
C4A C5A 1.405(5) . ?
C5 C6 1.384(6) . ?
C5A C6A 1.381(5) . ?
C8 H8 0.9300 . ?
C8A H8A 0.9300 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C11 1.515(7) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A C11A 1.510(6) . ?
C11 C12 1.360(8) . ?
C11 C16 1.387(6) . ?
C11A C12A 1.373(7) . ?
C11A C16A 1.369(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.402(8) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.395(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(8) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.361(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(9) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.313(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(8) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.416(10) . ?
C16 H16 0.9300 . ?
C16A H16A 0.9300 . ?
Zn02 Cl2 2.1947(15) . ?
Zn02 Cl3 2.2163(17) . ?
Zn02 N00F 2.017(4) . ?
Zn02 N00N 2.033(4) . ?
Cl07 C017 1.736(6) . ?
Cl09 C01T 1.717(7) . ?
N00F C00R 1.378(6) . ?
N00F C011 1.321(6) . ?
N00G C00V 1.381(5) . ?
N00G C00Z 1.472(6) . ?
N00G C011 1.327(6) . ?
N00K C00R 1.344(6) . ?
N00K C01M 1.312(7) . ?
N00N C01E 1.365(7) . ?
N00N C01R 1.332(7) . ?
N00S C01M 1.334(8) . ?
N00S C017 1.315(7) . ?
N01O C01T 1.318(9) . ?
N01O C022 1.374(10) . ?
N015 C01E 1.336(7) . ?
N015 C022 1.308(8) . ?
N016 C01I 1.351(8) . ?
N016 C01R 1.340(7) . ?
N016 C01Y 1.502(8) . ?
C00R C00V 1.385(7) . ?
C00U C00Z 1.512(6) . ?
C00U C01A 1.359(6) . ?
C00U C013 1.396(6) . ?
C00V C017 1.374(7) . ?
C00Z H00A 0.9700 . ?
C00Z H00B 0.9700 . ?
C01A H01A 0.9300 . ?
C01A C01L 1.413(7) . ?
C01E C01I 1.415(7) . ?
C01G H01G 0.9300 . ?
C01G C01L 1.384(8) . ?
C01G C019 1.349(8) . ?
C01I C01T 1.365(8) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N C01W 1.397(10) . ?
C01N C01X 1.379(9) . ?
C01N C01Y 1.484(9) . ?
C01R H01R 0.9300 . ?
C01W H01W 0.9300 . ?
C01W C01Z 1.364(11) . ?
C01X H01X 0.9300 . ?
C01X C021 1.398(10) . ?
C01Y H01B 0.9700 . ?
C01Y H01C 0.9700 . ?
C01Z H01Z 0.9300 . ?
C01Z C020 1.333(11) . ?
C011 H011 0.9300 . ?
C013 H013 0.9300 . ?
C013 C019 1.398(7) . ?
C019 H019 0.9300 . ?
C020 H020 0.9300 . ?
C020 C021 1.375(11) . ?
C021 H021 0.9300 . ?
C022 H022 0.9300 . ?
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 N9 C4 N3 -14.0(7) . . . . ?
Zn1 N9 C4 C5 165.8(3) . . . . ?
Zn1 N9 C8 N7 -167.3(3) . . . . ?
Zn1 N9A C4A N3A -5.9(6) . . . . ?
Zn1 N9A C4A C5A 176.1(3) . . . . ?
Zn1 N9A C8A N7A -176.7(3) . . . . ?
N3 C4 C5 N7 -179.6(4) . . . . ?
N3 C4 C5 C6 2.5(7) . . . . ?
N3A C4A C5A N7A -177.6(4) . . . . ?
N3A C4A C5A C6A 0.7(6) . . . . ?
N7 C5 C6 Cl1 -0.3(9) . . . . ?
N7 C5 C6 N1 179.9(5) . . . . ?
N7 C10 C11 C12 -61.3(6) . . . . ?
N7 C10 C11 C16 119.1(5) . . . . ?
N7A C5A C6A Cl1A -6.3(8) . . . . ?
N7A C5A C6A N1A 178.2(5) . . . . ?
N7A C10A C11A C12A 18.6(6) . . . . ?
N7A C10A C11A C16A -163.0(4) . . . . ?
N9 C4 C5 N7 0.6(5) . . . . ?
N9 C4 C5 C6 -177.3(4) . . . . ?
N9A C4A C5A N7A 0.4(4) . . . . ?
N9A C4A C5A C6A 178.7(4) . . . . ?
C2 N1 C6 Cl1 -177.9(4) . . . . ?
C2 N1 C6 C5 1.9(8) . . . . ?
C2 N3 C4 N9 179.0(5) . . . . ?
C2 N3 C4 C5 -0.8(7) . . . . ?
C2A N1A C6A Cl1A -178.4(4) . . . . ?
C2A N1A C6A C5A -2.6(7) . . . . ?
C2A N3A C4A N9A -177.4(4) . . . . ?
C2A N3A C4A C5A 0.3(6) . . . . ?
C4 N3 C2 N1 -0.4(8) . . . . ?
C4 N9 C8 N7 0.0(6) . . . . ?
C4 C5 C6 Cl1 176.8(4) . . . . ?
C4 C5 C6 N1 -3.0(7) . . . . ?
C4A N3A C2A N1A -2.8(7) . . . . ?
C4A N9A C8A N7A 0.0(5) . . . . ?
C4A C5A C6A Cl1A 176.1(3) . . . . ?
C4A C5A C6A N1A 0.6(6) . . . . ?
C5 N7 C8 N9 0.3(6) . . . . ?
C5 N7 C10 C11 -69.2(7) . . . . ?
C5A N7A C8A N9A 0.2(5) . . . . ?
C5A N7A C10A C11A 83.2(5) . . . . ?
C6 N1 C2 N3 -0.2(9) . . . . ?
C6A N1A C2A N3A 4.1(8) . . . . ?
C8 N7 C5 C4 -0.6(5) . . . . ?
C8 N7 C5 C6 176.8(6) . . . . ?
C8 N7 C10 C11 108.6(5) . . . . ?
C8 N9 C4 N3 179.8(5) . . . . ?
C8 N9 C4 C5 -0.4(5) . . . . ?
C8A N7A C5A C4A -0.4(4) . . . . ?
C8A N7A C5A C6A -178.2(5) . . . . ?
C8A N7A C10A C11A -98.6(5) . . . . ?
C8A N9A C4A N3A 177.7(4) . . . . ?
C8A N9A C4A C5A -0.3(4) . . . . ?
C10 N7 C5 C4 177.6(4) . . . . ?
C10 N7 C5 C6 -5.0(9) . . . . ?
C10 N7 C8 N9 -177.9(4) . . . . ?
C10 C11 C12 C13 179.6(5) . . . . ?
C10 C11 C16 C15 -179.2(4) . . . . ?
C10A N7A C5A C4A 178.1(4) . . . . ?
C10A N7A C5A C6A 0.2(8) . . . . ?
C10A N7A C8A N9A -178.3(4) . . . . ?
C10A C11A C12A C13A 178.1(5) . . . . ?
C10A C11A C16A C15A -177.9(5) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
C11A C12A C13A C14A -1.4(10) . . . . ?
C12 C11 C16 C15 1.2(7) . . . . ?
C12 C13 C14 C15 1.7(9) . . . . ?
C12A C11A C16A C15A 0.7(8) . . . . ?
C12A C13A C14A C15A 3.1(10) . . . . ?
C13 C14 C15 C16 -1.3(9) . . . . ?
C13A C14A C15A C16A -2.8(11) . . . . ?
C14 C15 C16 C11 -0.1(8) . . . . ?
C14A C15A C16A C11A 1.0(10) . . . . ?
C16 C11 C12 C13 -0.8(7) . . . . ?
C16A C11A C12A C13A -0.4(8) . . . . ?
Zn02 N00F C00R N00K -12.8(6) . . . . ?
Zn02 N00F C00R C00V 167.9(3) . . . . ?
Zn02 N00F C011 N00G -168.2(3) . . . . ?
Zn02 N00N C01E N015 4.7(9) . . . . ?
Zn02 N00N C01E C01I -172.0(4) . . . . ?
Zn02 N00N C01R N016 172.5(4) . . . . ?
N00F C00R C00V N00G 0.7(5) . . . . ?
N00F C00R C00V C017 -180.0(4) . . . . ?
N00G C00V C017 Cl07 -2.5(8) . . . . ?
N00G C00V C017 N00S 177.9(5) . . . . ?
N00K C00R C00V N00G -178.7(4) . . . . ?
N00K C00R C00V C017 0.7(7) . . . . ?
N00N C01E C01I N016 -1.6(6) . . . . ?
N00N C01E C01I C01T 175.8(5) . . . . ?
N015 C01E C01I N016 -178.2(6) . . . . ?
N015 C01E C01I C01T -0.9(9) . . . . ?
N016 C01I C01T Cl09 0.3(12) . . . . ?
N016 C01I C01T N01O 178.8(7) . . . . ?
C00R N00F C011 N00G 0.3(5) . . . . ?
C00R N00K C01M N00S -1.9(8) . . . . ?
C00R C00V C017 Cl07 178.4(3) . . . . ?
C00R C00V C017 N00S -1.1(7) . . . . ?
C00U C01A C01L C01G -1.4(8) . . . . ?
C00U C013 C019 C01G 0.8(7) . . . . ?
C00V N00G C00Z C00U 86.6(5) . . . . ?
C00V N00G C011 N00F 0.2(5) . . . . ?
C00Z N00G C00V C00R -179.5(4) . . . . ?
C00Z N00G C00V C017 1.4(8) . . . . ?
C00Z N00G C011 N00F 179.2(4) . . . . ?
C00Z C00U C01A C01L 178.4(5) . . . . ?
C00Z C00U C013 C019 -178.4(4) . . . . ?
C01A C00U C00Z N00G 2.3(7) . . . . ?
C01A C00U C013 C019 -1.3(7) . . . . ?
C01E N00N C01R N016 -1.6(7) . . . . ?
C01E N015 C022 N01O 1.9(12) . . . . ?
C01E C01I C01T Cl09 -175.9(5) . . . . ?
C01E C01I C01T N01O 2.6(10) . . . . ?
C01I N016 C01R N00N 0.6(8) . . . . ?
C01I N016 C01Y C01N 79.0(9) . . . . ?
C01L C01G C019 C013 -0.7(8) . . . . ?
C01M N00K C00R N00F -178.6(4) . . . . ?
C01M N00K C00R C00V 0.7(7) . . . . ?
C01M N00S C017 Cl07 -179.4(4) . . . . ?
C01M N00S C017 C00V 0.1(7) . . . . ?
C01N C01W C01Z C020 0.4(11) . . . . ?
C01N C01X C021 C020 2.9(11) . . . . ?
C01R N00N C01E N015 178.5(6) . . . . ?
C01R N00N C01E C01I 1.9(6) . . . . ?
C01R N016 C01I C01E 0.6(7) . . . . ?
C01R N016 C01I C01T -175.9(7) . . . . ?
C01R N016 C01Y C01N -95.6(7) . . . . ?
C01T N01O C022 N015 -0.4(14) . . . . ?
C01W C01N C01X C021 -2.2(10) . . . . ?
C01W C01N C01Y N016 66.6(8) . . . . ?
C01W C01Z C020 C021 0.2(11) . . . . ?
C01X C01N C01W C01Z 0.5(10) . . . . ?
C01X C01N C01Y N016 -115.1(7) . . . . ?
C01Y N016 C01I C01E -174.7(6) . . . . ?
C01Y N016 C01I C01T 8.8(12) . . . . ?
C01Y N016 C01R N00N 176.3(6) . . . . ?
C01Y C01N C01W C01Z 178.9(6) . . . . ?
C01Y C01N C01X C021 179.4(6) . . . . ?
C01Z C020 C021 C01X -1.9(11) . . . . ?
C011 N00F C00R N00K 178.7(4) . . . . ?
C011 N00F C00R C00V -0.6(5) . . . . ?
C011 N00G C00V C00R -0.5(5) . . . . ?
C011 N00G C00V C017 -179.6(5) . . . . ?
C011 N00G C00Z C00U -92.2(5) . . . . ?
C013 C00U C00Z N00G 179.2(4) . . . . ?
C013 C00U C01A C01L 1.6(7) . . . . ?
C017 N00S C01M N00K 1.5(9) . . . . ?
C019 C01G C01L C01A 1.0(8) . . . . ?
C022 N01O C01T Cl09 176.5(6) . . . . ?
C022 N01O C01T C01I -2.0(11) . . . . ?
C022 N015 C01E N00N -177.3(6) . . . . ?
C022 N015 C01E C01I -1.2(9) . . . . ?
