#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/41/7014151.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_7014151
loop_
_publ_author_name
'Mareque-Rivas, Juan C'
'Prabaharan, Ravi'
'Parsons, Simon'
_publ_section_title
;
 Quantifying the relative contribution of hydrogen bonding and
 hydrophobic environments, and coordinating groups, in the
 zinc(II)-water acidity by synthetic modelling chemistry.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1648
_journal_page_last               1655
_journal_paper_doi               10.1039/b402084g
_journal_year                    2004
_chemical_formula_moiety         '[(L'3)Zn(OH)]ClO4'
_chemical_formula_sum            'C35 H55 Cl N8 O5 Zn'
_chemical_formula_weight         768.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.784(2)
_cell_angle_beta                 96.264(2)
_cell_angle_gamma                110.2770(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7118(12)
_cell_length_b                   12.7710(12)
_cell_length_c                   13.5187(13)
_cell_measurement_reflns_used    7646
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1976.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker smart apex ccd'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17842
_diffrn_reflns_theta_full        28.93
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    'riding/restrained refall'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         9292
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+2.7975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                7822
_reflns_number_total             9292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402084g.txt
_cod_data_source_block           rp36jm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014151
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19151(3) 0.19784(3) 0.25188(3) 0.02453(10) Uani 1 1 d . . .
O1 O 0.27092(18) 0.11819(18) 0.32130(17) 0.0316(5) Uani 1 1 d . . .
H1 H 0.2774 0.0650 0.2774 0.047 Uiso 1 1 calc R . .
N1 N 0.0991(2) 0.2751(2) 0.1656(2) 0.0291(5) Uani 1 1 d . . .
N2 N 0.3175(2) 0.2800(2) 0.1692(2) 0.0360(6) Uani 1 1 d . . .
C1 C 0.1806(3) 0.3658(3) 0.1298(3) 0.0400(8) Uani 1 1 d . . .
H1A H 0.2070 0.4401 0.1832 0.048 Uiso 1 1 calc R . .
H1B H 0.1418 0.3752 0.0665 0.048 Uiso 1 1 calc R . .
C2 C 0.2830(3) 0.3368(3) 0.1075(3) 0.0347(7) Uani 1 1 d . . .
C3 C 0.3434(3) 0.3803(3) 0.0370(3) 0.0400(8) Uani 1 1 d . . .
H3A H 0.3157 0.4186 -0.0067 0.048 Uiso 1 1 calc R . .
C4 C 0.4467(3) 0.3663(3) 0.0320(3) 0.0406(8) Uani 1 1 d . . .
H4A H 0.4889 0.3924 -0.0180 0.049 Uiso 1 1 calc R . .
C5 C 0.4875(3) 0.3162(3) 0.0973(3) 0.0422(8) Uani 1 1 d . . .
H5A H 0.5590 0.3087 0.0947 0.051 Uiso 1 1 calc R . .
C6 C 0.4226(3) 0.2751(3) 0.1696(3) 0.0373(7) Uani 1 1 d . . .
N7 N 0.4607(2) 0.2325(3) 0.2431(2) 0.0419(7) Uani 1 1 d D . .
H7N H 0.408(3) 0.197(4) 0.280(3) 0.064(8) Uiso 1 1 d D . .
C8 C 0.5789(3) 0.2411(3) 0.2717(3) 0.0418(8) Uani 1 1 d . . .
H8A H 0.6038 0.2715 0.3474 0.050 Uiso 1 1 calc R . .
H8B H 0.6290 0.2975 0.2399 0.050 Uiso 1 1 calc R . .
C9 C 0.5957(3) 0.1267(3) 0.2395(3) 0.0444(8) Uani 1 1 d . . .
C10A C 0.5597(5) 0.0769(5) 0.1237(4) 0.0820(17) Uani 1 1 d . . .
H10A H 0.5711 0.0039 0.1045 0.123 Uiso 1 1 calc R . .
H10B H 0.6060 0.1318 0.0892 0.123 Uiso 1 1 calc R . .
H10C H 0.4788 0.0629 0.1023 0.123 Uiso 1 1 calc R . .
C10B C 0.5302(4) 0.0418(4) 0.2973(4) 0.0628(12) Uani 1 1 d . . .
H10D H 0.5416 -0.0310 0.2765 0.094 Uiso 1 1 calc R . .
H10E H 0.4485 0.0270 0.2809 0.094 Uiso 1 1 calc R . .
H10F H 0.5585 0.0750 0.3717 0.094 Uiso 1 1 calc R . .
C10C C 0.7251(4) 0.1580(5) 0.2716(4) 0.0710(14) Uani 1 1 d . . .
H10G H 0.7421 0.0881 0.2532 0.107 Uiso 1 1 calc R . .
H10H H 0.7489 0.1918 0.3462 0.107 Uiso 1 1 calc R . .
H10I H 0.7667 0.2140 0.2358 0.107 Uiso 1 1 calc R . .
N12 N 0.1826(2) 0.3230(2) 0.3738(2) 0.0325(6) Uani 1 1 d . . .
C11 C 0.0394(3) 0.3226(3) 0.2390(3) 0.0373(7) Uani 1 1 d . . .
H11A H -0.0307 0.2597 0.2437 0.045 Uiso 1 1 calc R . .
H11B H 0.0163 0.3804 0.2137 0.045 Uiso 1 1 calc R . .
C12 C 0.1155(3) 0.3789(3) 0.3448(3) 0.0361(7) Uani 1 1 d . . .
C13 C 0.1102(3) 0.4740(3) 0.4086(3) 0.0455(8) Uani 1 1 d . . .
H13A H 0.0658 0.5138 0.3853 0.055 Uiso 1 1 calc R . .
C14 C 0.1726(3) 0.5106(3) 0.5094(3) 0.0478(9) Uani 1 1 d . . .
H14A H 0.1706 0.5764 0.5558 0.057 Uiso 1 1 calc R . .
C15 C 0.2362(3) 0.4534(3) 0.5421(3) 0.0431(8) Uani 1 1 d . . .
H15A H 0.2770 0.4779 0.6112 0.052 Uiso 1 1 calc R . .
C16 C 0.2411(3) 0.3577(3) 0.4729(2) 0.0354(7) Uani 1 1 d . . .
N17 N 0.2997(3) 0.2937(3) 0.4990(2) 0.0409(7) Uani 1 1 d D . .
H17N H 0.300(4) 0.236(3) 0.446(3) 0.064(8) Uiso 1 1 d D . .
C18 C 0.3394(3) 0.2938(4) 0.6047(3) 0.0454(8) Uani 1 1 d . . .
H18A H 0.3024 0.2148 0.6130 0.054 Uiso 1 1 calc R . .
H18B H 0.3138 0.3457 0.6522 0.054 Uiso 1 1 calc R . .
C19 C 0.4667(3) 0.3313(4) 0.6363(3) 0.0525(10) Uani 1 1 d . . .
C20A C 0.4933(5) 0.3266(5) 0.7472(3) 0.0766(15) Uani 1 1 d . . .
H20A H 0.4622 0.3751 0.7909 0.115 Uiso 1 1 calc R . .
H20B H 0.5763 0.3550 0.7705 0.115 Uiso 1 1 calc R . .
H20C H 0.4584 0.2466 0.7516 0.115 Uiso 1 1 calc R . .
C20B C 0.5095(7) 0.2554(10) 0.5688(4) 0.167(5) Uani 1 1 d . . .
H20D H 0.5927 0.2820 0.5902 0.250 Uiso 1 1 calc R . .
H20E H 0.4907 0.2579 0.4973 0.250 Uiso 1 1 calc R . .
H20F H 0.4736 0.1759 0.5742 0.250 Uiso 1 1 calc R . .
C20C C 0.5206(6) 0.4577(7) 0.6334(7) 0.156(4) Uani 1 1 d . . .
H20G H 0.4887 0.5042 0.6784 0.234 Uiso 1 1 calc R . .
H20H H 0.5041 0.4636 0.5627 0.234 Uiso 1 1 calc R . .
H20I H 0.6036 0.4864 0.6574 0.234 Uiso 1 1 calc R . .
N22 N 0.0269(2) 0.0581(2) 0.1918(2) 0.0305(5) Uani 1 1 d . . .
C21 C 0.0185(3) 0.1813(3) 0.0787(3) 0.0386(7) Uani 1 1 d . . .
H21A H 0.0602 0.1620 0.0244 0.046 Uiso 1 1 calc R . .
H21B H -0.0400 0.2068 0.0486 0.046 Uiso 1 1 calc R . .
C22 C -0.0389(3) 0.0755(3) 0.1165(3) 0.0351(7) Uani 1 1 d . . .
C23 C -0.1505(3) 0.0029(3) 0.0743(3) 0.0403(8) Uani 1 1 d . . .
H23A H -0.1952 0.0188 0.0227 0.048 Uiso 1 1 calc R . .
C24 C -0.1950(3) -0.0950(3) 0.1103(3) 0.0416(8) Uani 1 1 d . . .
H24A H -0.2715 -0.1476 0.0823 0.050 Uiso 1 1 calc R . .
C25 C -0.1312(3) -0.1162(3) 0.1846(3) 0.0385(7) Uani 1 1 d . . .
H25A H -0.1622 -0.1838 0.2080 0.046 Uiso 1 1 calc R . .
C26 C -0.0178(3) -0.0367(3) 0.2274(2) 0.0323(6) Uani 1 1 d . . .
N27 N 0.0486(2) -0.0498(2) 0.3045(2) 0.0355(6) Uani 1 1 d D . .
H27N H 0.122(3) 0.005(3) 0.324(3) 0.064(8) Uiso 1 1 d D . .
C28 C 0.0119(3) -0.1496(3) 0.3471(3) 0.0383(7) Uani 1 1 d . . .
H28A H -0.0057 -0.2206 0.2915 0.046 Uiso 1 1 calc R . .
H28B H -0.0592 -0.1548 0.3728 0.046 Uiso 1 1 calc R . .
C29 C 0.1021(3) -0.1443(3) 0.4352(3) 0.0386(7) Uani 1 1 d . . .
C30A C 0.2042(4) -0.1602(5) 0.3956(4) 0.0690(14) Uani 1 1 d . . .
H30A H 0.2604 -0.1563 0.4534 0.104 Uiso 1 1 calc R . .
H30B H 0.2392 -0.0989 0.3623 0.104 Uiso 1 1 calc R . .
H30C H 0.1790 -0.2356 0.3456 0.104 Uiso 1 1 calc R . .
C30B C 0.0431(4) -0.2446(4) 0.4810(4) 0.0604(12) Uani 1 1 d . . .
H30D H 0.0970 -0.2457 0.5380 0.091 Uiso 1 1 calc R . .
H30E H 0.0174 -0.3177 0.4277 0.091 Uiso 1 1 calc R . .
H30F H -0.0230 -0.2347 0.5065 0.091 Uiso 1 1 calc R . .
C30C C 0.1402(4) -0.0324(3) 0.5185(3) 0.0533(10) Uani 1 1 d . . .
H30G H 0.1978 -0.0315 0.5735 0.080 Uiso 1 1 calc R . .
H30H H 0.0743 -0.0262 0.5470 0.080 Uiso 1 1 calc R . .
H30I H 0.1732 0.0330 0.4891 0.080 Uiso 1 1 calc R . .
N1S N 0.2303(4) 0.8951(4) 0.1382(3) 0.0745(12) Uani 1 1 d . . .
C1S C 0.2053(4) 0.7990(5) 0.1285(3) 0.0607(11) Uani 1 1 d . . .
C2S C 0.1730(5) 0.6750(5) 0.1171(5) 0.0823(15) Uiso 1 1 d . . .
H2S1 H 0.2080 0.6624 0.1796 0.123 Uiso 1 1 calc R . .
H2S2 H 0.1998 0.6418 0.0578 0.123 Uiso 1 1 calc R . .
H2S3 H 0.0896 0.6376 0.1064 0.123 Uiso 1 1 calc R . .
Cl1 Cl 0.83674(7) 0.50772(8) 0.16669(6) 0.0408(2) Uani 1 1 d . . .
O1A O 0.9283(4) 0.5352(4) 0.2481(3) 0.1058(16) Uani 1 1 d . . .
O2A O 0.8810(3) 0.5566(4) 0.0881(3) 0.0872(12) Uani 1 1 d . . .
O3A O 0.7581(3) 0.5561(4) 0.2011(3) 0.0808(11) Uani 1 1 d . . .
O4A O 0.7858(4) 0.3867(3) 0.1281(4) 0.1054(15) Uani 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'
H H 0.0000 0.0000 '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'
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 N12 103.08(10) . . ?
O1 Zn1 N2 100.64(9) . . ?
N12 Zn1 N2 109.25(11) . . ?
O1 Zn1 N22 99.46(9) . . ?
N12 Zn1 N22 111.18(10) . . ?
N2 Zn1 N22 128.81(11) . . ?
O1 Zn1 N1 175.84(10) . . ?
N12 Zn1 N1 80.83(10) . . ?
N2 Zn1 N1 79.18(9) . . ?
N22 Zn1 N1 77.65(9) . . ?
Zn1 O1 H1 109.5 . . ?
C1 N1 C11 111.8(3) . . ?
C1 N1 C21 111.7(3) . . ?
C11 N1 C21 112.0(2) . . ?
C1 N1 Zn1 109.33(18) . . ?
C11 N1 Zn1 104.80(18) . . ?
C21 N1 Zn1 106.85(18) . . ?
C2 N2 C6 118.5(3) . . ?
C2 N2 Zn1 114.3(2) . . ?
C6 N2 Zn1 127.2(2) . . ?
N1 C1 C2 111.4(3) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C3 123.4(3) . . ?
N2 C2 C1 115.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 H3A 121.3 . . ?
C4 C3 H3A 121.3 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
N7 C6 N2 116.4(3) . . ?
N7 C6 C5 123.3(3) . . ?
N2 C6 C5 120.3(3) . . ?
C6 N7 C8 125.6(3) . . ?
C6 N7 H7N 117(3) . . ?
C8 N7 H7N 118(3) . . ?
N7 C8 C9 114.4(3) . . ?
N7 C8 H8A 108.7 . . ?
C9 C8 H8A 108.6 . . ?
N7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10A C9 C10B 111.7(4) . . ?
C10A C9 C8 110.7(3) . . ?
C10B C9 C8 110.0(3) . . ?
C10A C9 C10C 109.3(4) . . ?
C10B C9 C10C 109.8(3) . . ?
C8 C9 C10C 105.1(3) . . ?
C9 C10A H10A 109.5 . . ?
C9 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9 C10B H10D 109.5 . . ?
C9 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9 C10C H10G 109.5 . . ?
C9 C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C9 C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C12 N12 C16 119.0(3) . . ?
C12 N12 Zn1 113.4(2) . . ?
C16 N12 Zn1 127.5(2) . . ?
N1 C11 C12 111.0(3) . . ?
N1 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N12 C12 C13 123.0(3) . . ?
N12 C12 C11 115.1(3) . . ?
C13 C12 C11 121.8(3) . . ?
C12 C13 C14 117.5(3) . . ?
C12 C13 H13A 121.2 . . ?
C14 C13 H13A 121.2 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
N17 C16 N12 116.2(3) . . ?
N17 C16 C15 123.8(3) . . ?
N12 C16 C15 120.0(3) . . ?
C16 N17 C18 124.6(3) . . ?
C16 N17 H17N 116(3) . . ?
C18 N17 H17N 118(3) . . ?
N17 C18 C19 115.0(3) . . ?
N17 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
N17 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20B C19 C18 110.9(4) . . ?
C20B C19 C20A 110.1(4) . . ?
C18 C19 C20A 108.2(4) . . ?
C20B C19 C20C 112.6(7) . . ?
C18 C19 C20C 107.3(4) . . ?
C20A C19 C20C 107.6(4) . . ?
C19 C20A H20A 109.5 . . ?
C19 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19 C20B H20D 109.5 . . ?
C19 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19 C20C H20G 109.5 . . ?
C19 C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C19 C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C22 N22 C26 118.8(3) . . ?
C22 N22 Zn1 114.0(2) . . ?
C26 N22 Zn1 127.0(2) . . ?
N1 C21 C22 109.5(3) . . ?
N1 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N1 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
N22 C22 C23 123.6(3) . . ?
N22 C22 C21 115.6(3) . . ?
C23 C22 C21 120.9(3) . . ?
C22 C23 C24 117.1(3) . . ?
C22 C23 H23A 121.4 . . ?
C24 C23 H23A 121.4 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
N27 C26 N22 117.4(3) . . ?
N27 C26 C25 122.5(3) . . ?
N22 C26 C25 120.1(3) . . ?
C26 N27 C28 122.7(3) . . ?
C26 N27 H27N 115(3) . . ?
C28 N27 H27N 122(3) . . ?
N27 C28 C29 113.0(3) . . ?
N27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30C C29 C30A 110.4(4) . . ?
C30C C29 C30B 108.6(3) . . ?
C30A C29 C30B 109.3(3) . . ?
C30C C29 C28 111.4(3) . . ?
C30A C29 C28 111.2(3) . . ?
C30B C29 C28 105.8(3) . . ?
C29 C30A H30A 109.5 . . ?
C29 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C30C H30G 109.5 . . ?
C29 C30C H30H 109.5 . . ?
H30G C30C H30H 109.5 . . ?
C29 C30C H30I 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
N1S C1S C2S 179.4(5) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1A Cl1 O4A 108.9(3) . . ?
O1A Cl1 O2A 108.0(3) . . ?
O4A Cl1 O2A 108.9(3) . . ?
O1A Cl1 O3A 109.8(2) . . ?
O4A Cl1 O3A 112.3(3) . . ?
O2A Cl1 O3A 108.8(2) . . ?
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 1.957(2) . ?
Zn1 N12 2.092(3) . ?
Zn1 N2 2.150(3) . ?
Zn1 N22 2.161(2) . ?
Zn1 N1 2.164(2) . ?
O1 H1 0.8400 . ?
N1 C1 1.469(4) . ?
N1 C11 1.472(4) . ?
N1 C21 1.476(4) . ?
N2 C2 1.342(4) . ?
N2 C6 1.359(4) . ?
C1 C2 1.516(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.374(4) . ?
C3 C4 1.392(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.348(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.413(4) . ?
C5 H5A 0.9500 . ?
C6 N7 1.348(4) . ?
N7 C8 1.471(4) . ?
N7 H7N 0.93(3) . ?
C8 C9 1.531(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10A 1.516(6) . ?
C9 C10B 1.531(6) . ?
C9 C10C 1.541(5) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
N12 C12 1.361(4) . ?
N12 C16 1.363(4) . ?
C11 C12 1.515(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.366(5) . ?
C13 C14 1.397(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.359(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.404(5) . ?
C15 H15A 0.9500 . ?
C16 N17 1.352(4) . ?
N17 C18 1.462(4) . ?
N17 H17N 0.92(3) . ?
C18 C19 1.503(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20B 1.476(8) . ?
C19 C20A 1.518(5) . ?
C19 C20C 1.531(8) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
N22 C22 1.349(4) . ?
N22 C26 1.357(4) . ?
C21 C22 1.517(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.375(4) . ?
C23 C24 1.393(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.351(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.417(4) . ?
C25 H25A 0.9500 . ?
C26 N27 1.343(4) . ?
N27 C28 1.457(4) . ?
N27 H27N 0.92(3) . ?
C28 C29 1.534(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30C 1.513(5) . ?
C29 C30A 1.517(5) . ?
C29 C30B 1.531(5) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
N1S C1S 1.132(6) . ?
C1S C2S 1.462(7) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
Cl1 O1A 1.403(3) . ?
Cl1 O4A 1.408(4) . ?
Cl1 O2A 1.411(3) . ?
Cl1 O3A 1.418(3) . ?
