#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:43:20 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/20/7042090.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_7042090
loop_
_publ_author_name
'Carreira-Barral, Israel'
'Mato-Iglesias, Marta'
'de Blas, Andrés'
'Platas-Iglesias, Carlos'
'Tasker, Peter A.'
'Esteban-Gómez, David'
_publ_section_title
;
 Ditopic receptors containing urea groups for solvent extraction of Cu(ii)
 salts.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3192
_journal_page_last               3206
_journal_paper_doi               10.1039/c7dt00093f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '(C33 H45 N8 O6 Zn), (N O3), 0.75(CH4 O)'
_chemical_formula_sum            'C33.75 H48 N9 O9.75 Zn'
_chemical_formula_weight         801.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-02-03T14:02:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-02-07 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.529(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.5190(12)
_cell_length_b                   10.8462(3)
_cell_length_c                   22.2476(7)
_cell_measurement_reflns_used    7145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.49
_cell_measurement_wavelength     0.71073
_cell_volume                     7633.1(4)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.02509
_diffrn_orient_matrix_UB_12      0.034298
_diffrn_orient_matrix_UB_13      -0.001115
_diffrn_orient_matrix_UB_21      0.019187
_diffrn_orient_matrix_UB_22      0.049613
_diffrn_orient_matrix_UB_23      0.043688
_diffrn_orient_matrix_UB_31      -0.001311
_diffrn_orient_matrix_UB_32      0.069734
_diffrn_orient_matrix_UB_33      -0.030534
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.056
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65309
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         1.985
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.71
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     626
_refine_ls_number_reflns         9555
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0815P)²+14.4296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0
_reflns_number_gt                6540
_reflns_number_total             9555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00093f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7042087--7042090.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7042090
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.21235(2) 0.17947(3) 0.26950(2) 0.02064(11) Uani 1 1 d . . . . .
C1A C 0.4361(6) 0.4190(14) 0.7094(6) 0.034(3) Uani 0.574(6) 1 d . . P A 1
H1A H 0.441312 0.337478 0.727929 0.04 Uiso 0.574(6) 1 calc R U P A 1
C2A C 0.4550(4) 0.5181(10) 0.7521(7) 0.039(2) Uani 0.574(6) 1 d . . P A 1
C3A C 0.4494(4) 0.6383(10) 0.7295(7) 0.048(2) Uani 0.574(6) 1 d . . P A 1
H3A H 0.463983 0.703502 0.762332 0.058 Uiso 0.574(6) 1 calc R U P A 1
C4A C 0.4225(4) 0.6615(9) 0.6588(8) 0.052(3) Uani 0.574(6) 1 d . . P A 1
H4A H 0.417476 0.743975 0.641822 0.062 Uiso 0.574(6) 1 calc R U P A 1
C5A C 0.4024(4) 0.5658(11) 0.6118(6) 0.046(3) Uani 0.574(6) 1 d . . P A 1
H5A H 0.384393 0.581714 0.562232 0.055 Uiso 0.574(6) 1 calc R U P A 1
C6A C 0.4089(5) 0.4424(12) 0.6381(7) 0.033(3) Uani 0.574(6) 1 d . . P A 1
N1A N 0.4826(3) 0.4932(10) 0.8289(5) 0.041(2) Uani 0.574(6) 1 d . . P A 1
O1A O 0.5068(2) 0.5741(8) 0.8678(5) 0.065(2) Uani 0.574(6) 1 d . . P A 1
O2A O 0.4791(4) 0.3947(9) 0.8505(5) 0.058(2) Uani 0.574(6) 1 d . . P A 1
N2A N 0.3874(6) 0.3443(18) 0.5865(5) 0.0269(18) Uani 0.574(6) 1 d . . P A 1
C1B C 0.4279(7) 0.4299(18) 0.6882(8) 0.023(3) Uani 0.426(6) 1 d . . P A 2
H1B H 0.435648 0.3511 0.710206 0.027 Uiso 0.426(6) 1 calc R U P A 2
C2B C 0.4435(5) 0.5352(15) 0.7267(7) 0.034(3) Uani 0.426(6) 1 d . . P A 2
C3B C 0.4349(5) 0.6530(13) 0.6973(9) 0.037(3) Uani 0.426(6) 1 d . . P A 2
H3B H 0.446721 0.724407 0.726126 0.044 Uiso 0.426(6) 1 calc R U P A 2
C4B C 0.4087(5) 0.6609(14) 0.6247(7) 0.038(3) Uani 0.426(6) 1 d . . P A 2
H4B H 0.403045 0.739549 0.602656 0.046 Uiso 0.426(6) 1 calc R U P A 2
C5B C 0.3903(4) 0.5586(14) 0.5830(7) 0.030(2) Uani 0.426(6) 1 d . . P A 2
H5B H 0.371215 0.567434 0.532951 0.036 Uiso 0.426(6) 1 calc R U P A 2
C6B C 0.3994(7) 0.443(2) 0.6134(7) 0.025(3) Uani 0.426(6) 1 d . . P A 2
N2B N 0.3812(9) 0.344(3) 0.5664(8) 0.0269(18) Uani 0.426(6) 1 d . . P A 2
N1B N 0.4716(4) 0.5201(12) 0.8011(8) 0.044(3) Uani 0.426(6) 1 d . . P A 2
O1B O 0.4875(4) 0.6134(11) 0.8410(7) 0.077(4) Uani 0.426(6) 1 d . . P A 2
O2B O 0.4827(6) 0.4147(16) 0.8302(8) 0.070(4) Uani 0.426(6) 1 d . . P A 2
C7 C 0.37043(10) 0.2405(3) 0.59455(19) 0.0290(7) Uani 1 1 d . . . . .
C8 C 0.33700(10) 0.0398(3) 0.54273(17) 0.0244(6) Uani 1 1 d . . . . .
C9 C 0.35302(10) -0.0236(3) 0.60690(17) 0.0276(7) Uani 1 1 d . . . . .
H9 H 0.375019 0.012004 0.650162 0.033 Uiso 1 1 calc R U . . .
C10 C 0.33704(11) -0.1378(3) 0.60780(19) 0.0328(7) Uani 1 1 d . . . . .
H10 H 0.347291 -0.178735 0.65191 0.039 Uiso 1 1 calc R U . . .
C11 C 0.30635(11) -0.1926(3) 0.54520(19) 0.0344(8) Uani 1 1 d . . . . .
H11 H 0.295902 -0.272136 0.545712 0.041 Uiso 1 1 calc R U . . .
C12 C 0.29096(11) -0.1306(3) 0.48166(18) 0.0304(7) Uani 1 1 d . . . . .
H12 H 0.27022 -0.169507 0.438468 0.037 Uiso 1 1 calc R U . . .
C13 C 0.30493(10) -0.0121(3) 0.47878(16) 0.0255(7) Uani 1 1 d . . . . .
C14 C 0.28456(9) 0.0510(3) 0.40619(16) 0.0248(6) Uani 1 1 d . . . . .
H14A H 0.306661 0.099222 0.40528 0.03 Uiso 1 1 calc R U . . .
H14B H 0.27486 -0.013894 0.369294 0.03 Uiso 1 1 calc R U . . .
C15 C 0.21511(10) 0.0766(3) 0.39312(16) 0.0233(6) Uani 1 1 d . . . . .
H15A H 0.194839 0.140085 0.388571 0.028 Uiso 1 1 calc R U . . .
H15B H 0.228396 0.03911 0.441076 0.028 Uiso 1 1 calc R U . . .
C16 C 0.19160(10) -0.0222(3) 0.33665(16) 0.0245(6) Uani 1 1 d . . . . .
H16A H 0.210789 -0.092267 0.345769 0.029 Uiso 1 1 calc R U . . .
H16B H 0.167531 -0.053177 0.338937 0.029 Uiso 1 1 calc R U . . .
C17 C 0.13152(9) 0.0727(3) 0.22854(16) 0.0244(6) Uani 1 1 d . . . . .
H17A H 0.12783 0.124691 0.261373 0.029 Uiso 1 1 calc R U . . .
H17B H 0.112281 0.000997 0.214482 0.029 Uiso 1 1 calc R U . . .
C18 C 0.12080(10) 0.1462(3) 0.16315(17) 0.0249(6) Uani 1 1 d . . . . .
H18A H 0.12102 0.091049 0.127892 0.03 Uiso 1 1 calc R U . . .
H18B H 0.092007 0.180958 0.141107 0.03 Uiso 1 1 calc R U . . .
C19 C 0.14371(10) 0.3511(3) 0.21633(17) 0.0243(6) Uani 1 1 d . . . . .
H19A H 0.136325 0.318058 0.249763 0.029 Uiso 1 1 calc R U . . .
H19B H 0.119475 0.400396 0.179717 0.029 Uiso 1 1 calc R U . . .
C20 C 0.18221(10) 0.4330(3) 0.25657(18) 0.0284(7) Uani 1 1 d . . . . .
H20A H 0.187343 0.474964 0.222384 0.034 Uiso 1 1 calc R U . . .
H20B H 0.177074 0.496952 0.282793 0.034 Uiso 1 1 calc R U . . .
C21 C 0.22808(10) 0.3545(3) 0.38024(17) 0.0262(7) Uani 1 1 d . . . . .
H21A H 0.201685 0.334076 0.378041 0.031 Uiso 1 1 calc R U . . .
H21B H 0.238293 0.435541 0.40395 0.031 Uiso 1 1 calc R U . . .
C22 C 0.26133(10) 0.2560(3) 0.42205(16) 0.0246(6) Uani 1 1 d . . . . .
H22A H 0.288337 0.280993 0.427648 0.029 Uiso 1 1 calc R U . . .
H22B H 0.266106 0.248389 0.470199 0.029 Uiso 1 1 calc R U . . .
C23 C 0.15217(11) 0.2873(3) 0.11819(18) 0.0285(7) Uani 1 1 d . . . . .
H23A H 0.15785 0.21381 0.098217 0.034 Uiso 1 1 calc R U . . .
H23B H 0.176221 0.344643 0.134549 0.034 Uiso 1 1 calc R U . . .
C24 C 0.11285(11) 0.3493(3) 0.05879(17) 0.0283(7) Uani 1 1 d . . . . .
C25 C 0.08047(14) 0.2840(3) 0.00372(18) 0.0424(10) Uani 1 1 d . . . . .
H25 H 0.08186 0.196516 0.004043 0.051 Uiso 1 1 calc R U . . .
C26 C 0.04562(14) 0.3434(3) -0.05264(19) 0.0468(11) Uani 1 1 d . . . . .
H26 H 0.023584 0.295317 -0.08969 0.056 Uiso 1 1 calc R U . . .
C27 C 0.04209(11) 0.4710(3) -0.05635(17) 0.0319(7) Uani 1 1 d . . . . .
C28 C 0.07472(10) 0.5361(3) 0.00062(17) 0.0269(7) Uani 1 1 d . . . . .
H28 H 0.073173 0.623518 0.000937 0.032 Uiso 1 1 calc R U . . .
C29 C 0.10917(10) 0.4774(3) 0.05654(17) 0.0276(7) Uani 1 1 d . . . . .
H29 H 0.13088 0.525123 0.094366 0.033 Uiso 1 1 calc R U . . .
C30 C 0.00561(12) 0.5408(4) -0.11888(18) 0.0381(9) Uani 1 1 d . . . . .
C31A C 0.0199(6) 0.633(3) -0.1515(16) 0.033(3) Uani 0.60(2) 1 d . . P B 1
H31A H 0.037956 0.592445 -0.16495 0.05 Uiso 0.5977 1 calc . U P B 1
H31B H 0.035982 0.698589 -0.116854 0.05 Uiso 0.5977 1 calc . U P B 1
H31C H -0.004751 0.668982 -0.193939 0.05 Uiso 0.5977 1 calc . U P B 1
C32 C -0.01825(12) 0.6121(5) -0.0930(2) 0.0506(11) Uani 1 1 d . . . . .
H32A H -0.04165 0.656997 -0.133037 0.076 Uiso 1 1 calc R U . . .
H32B H 0.000907 0.670729 -0.05613 0.076 Uiso 1 1 calc R U . . .
H32C H -0.029463 0.554728 -0.073116 0.076 Uiso 1 1 calc R U . . .
C33A C -0.0198(5) 0.4502(14) -0.1826(8) 0.051(3) Uani 0.60(2) 1 d . . P B 1
H33A H -0.000322 0.40639 -0.191701 0.076 Uiso 0.5977 1 calc . U P B 1
H33B H -0.040282 0.496712 -0.225246 0.076 Uiso 0.5977 1 calc . U P B 1
H33C H -0.034837 0.390502 -0.17098 0.076 Uiso 0.5977 1 calc . U P B 1
C33B C -0.0316(7) 0.462(2) -0.1718(12) 0.051(3) Uani 0.40(2) 1 d . . P B 2
H33D H -0.041973 0.414716 -0.146588 0.076 Uiso 0.40(2) 1 calc R U P B 2
H33E H -0.022689 0.404973 -0.195432 0.076 Uiso 0.40(2) 1 calc R U P B 2
H33F H -0.054304 0.515026 -0.207523 0.076 Uiso 0.40(2) 1 calc R U P B 2
C31B C 0.0301(9) 0.629(5) -0.145(3) 0.033(3) Uani 0.40(2) 1 d . . P B 2
H31D H 0.044386 0.577469 -0.162093 0.05 Uiso 0.4023 1 calc . U P B 2
H31E H 0.051067 0.679571 -0.104982 0.05 Uiso 0.4023 1 calc . U P B 2
H31F H 0.009585 0.682618 -0.18375 0.05 Uiso 0.4023 1 calc . U P B 2
N3 N 0.35413(9) 0.1553(3) 0.54172(15) 0.0284(6) Uani 1 1 d . . . . .
N4 N 0.24800(8) 0.1351(2) 0.38547(13) 0.0219(5) Uani 1 1 d . . . . .
N5 N 0.21995(8) 0.3597(2) 0.30752(14) 0.0247(6) Uani 1 1 d . . . . .
N6 N 0.17581(8) 0.0296(2) 0.26486(14) 0.0220(5) Uani 1 1 d . . . . .
N7 N 0.15145(8) 0.2477(2) 0.18158(13) 0.0225(5) Uani 1 1 d . . . . .
N8 N 0.25662(9) 0.2023(3) 0.20335(17) 0.0341(7) Uani 1 1 d . . . . .
O3 O 0.37193(8) 0.2283(2) 0.65077(13) 0.0317(5) Uani 1 1 d . . . . .
O4 O 0.24664(7) 0.1188(2) 0.23175(12) 0.0318(5) Uani 1 1 d . . . . .
O5 O 0.25239(9) 0.3120(2) 0.21346(16) 0.0435(7) Uani 1 1 d D . . . .
O6 O 0.26957(10) 0.1723(3) 0.16491(16) 0.0524(8) Uani 1 1 d . . . . .
H2B H 0.371(4) 0.372(11) 0.529(7) 0.063 Uiso 0.426(6) 1 d . U P A 2
H2A H 0.390(3) 0.333(8) 0.541(5) 0.063 Uiso 0.574(6) 1 d . U P A 1
H6N H 0.1778(14) -0.026(4) 0.239(2) 0.063 Uiso 1 1 d . U . . .
H5N H 0.2398(15) 0.387(5) 0.305(3) 0.063 Uiso 1 1 d . U . . .
H3N H 0.3559(15) 0.173(4) 0.508(3) 0.063 Uiso 1 1 d . U . . .
N9A N 0.3461(2) 0.3299(7) 0.3801(4) 0.0468(17) Uani 0.574(6) 1 d . . P A 1
O9A O 0.3603(15) 0.275(2) 0.4327(18) 0.049(4) Uani 0.574(6) 1 d . . P A 1
O8A O 0.3212(4) 0.4291(12) 0.3708(6) 0.075(2) Uani 0.574(6) 1 d . . P A 1
O7A O 0.35115(18) 0.3086(6) 0.3280(3) 0.070(2) Uani 0.574(6) 1 d . . P A 1
N9B N 0.3454(3) 0.3923(12) 0.4112(6) 0.050(2) Uani 0.426(6) 1 d . . P A 2
O7B O 0.3584(4) 0.4677(9) 0.4482(6) 0.099(4) Uani 0.426(6) 1 d . . P A 2
O8B O 0.3201(5) 0.3940(16) 0.3467(7) 0.075(2) Uani 0.426(6) 1 d D . P A 2
O9B O 0.356(2) 0.252(3) 0.424(3) 0.049(4) Uani 0.426(6) 1 d . . P A 2
O1S O 0.4349(3) 0.4379(10) 0.4993(5) 0.092(3) Uani 0.430(4) 1 d D U P A 1
H1S H 0.410001 0.46121 0.470381 0.138 Uiso 0.4304 1 calc . U P A 1
C1S C 0.4539(5) 0.4013(16) 0.4610(7) 0.092(3) Uani 0.430(4) 1 d D U P A 1
H11S H 0.468645 0.471783 0.456565 0.138 Uiso 0.4304 1 calc . U P A 1
H12S H 0.431866 0.372493 0.413395 0.138 Uiso 0.4304 1 calc . U P A 1
H13S H 0.474073 0.334542 0.486748 0.138 Uiso 0.4304 1 calc . U P A 1
C2S C 0.4343(5) 0.2977(17) 0.3837(9) 0.087(4) Uani 0.320(4) 1 d D U P A 2
H21S H 0.429223 0.386499 0.382647 0.131 Uiso 0.3196 1 calc . U P A 2
H23S H 0.459143 0.283415 0.380815 0.131 Uiso 0.3196 1 calc . U P A 2
H22S H 0.43935 0.262795 0.428297 0.131 Uiso 0.3196 1 calc . U P A 2
O2S O 0.3983(4) 0.2398(12) 0.3246(7) 0.087(4) Uani 0.320(4) 1 d D U P A 2
H2S H 0.376171 0.266994 0.320863 0.131 Uiso 0.3196 1 calc . U P A 2
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 0 '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 0.006 '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_publ_flag
O4 Zn1 N5 120.15(10) y
O4 Zn1 N6 106.12(10) y
N5 Zn1 N6 133.66(10) y
O4 Zn1 N7 109.63(9) y
N5 Zn1 N7 83.99(10) y
N6 Zn1 N7 82.93(10) y
O4 Zn1 N4 107.20(9) y
N5 Zn1 N4 82.36(10) y
N6 Zn1 N4 81.88(10) y
N7 Zn1 N4 142.76(9) y
C2A C1A C6A 116.6(12) ?
C2A C1A H1A 121.7 ?
C6A C1A H1A 121.7 ?
C1A C2A C3A 125.3(12) ?
C1A C2A N1A 116.4(9) ?
C3A C2A N1A 118.2(10) ?
C4A C3A C2A 118.1(11) ?
C4A C3A H3A 120.9 ?
C2A C3A H3A 120.9 ?
C3A C4A C5A 120.2(10) ?
C3A C4A H4A 119.9 ?
C5A C4A H4A 119.9 ?
C4A C5A C6A 119.6(10) ?
C4A C5A H5A 120.2 ?
C6A C5A H5A 120.2 ?
C1A C6A C5A 120.2(11) ?
C1A C6A N2A 122.0(11) ?
C5A C6A N2A 117.7(11) ?
O2A N1A O1A 123.4(9) ?
O2A N1A C2A 117.7(9) ?
O1A N1A C2A 118.8(10) ?
C7 N2A C6A 127.5(10) ?
C7 N2A H2A 108(5) ?
C6A N2A H2A 123(5) ?
C2B C1B C6B 116.8(15) ?
C2B C1B H1B 121.6 ?
C6B C1B H1B 121.6 ?
C1B C2B C3B 124.3(13) ?
C1B C2B N1B 116.0(13) ?
C3B C2B N1B 119.6(13) ?
C4B C3B C2B 116.7(13) ?
C4B C3B H3B 121.7 ?
C2B C3B H3B 121.7 ?
C3B C4B C5B 122.0(14) ?
C3B C4B H4B 119 ?
C5B C4B H4B 119 ?
C4B C5B C6B 120.0(12) ?
C4B C5B H5B 120 ?
C6B C5B H5B 120 ?
C5B C6B N2B 116.0(13) ?
C5B C6B C1B 120.0(15) ?
N2B C6B C1B 123.9(17) ?
C6B N2B C7 114.4(15) ?
C6B N2B H2B 106(10) ?
C7 N2B H2B 133(10) ?
O1B N1B O2B 117.4(15) ?
O1B N1B C2B 120.2(13) ?
O2B N1B C2B 122.3(14) ?
O3 C7 N2A 117.2(6) ?
O3 C7 N3 124.2(3) ?
N2A C7 N3 118.6(6) ?
O3 C7 N2B 130.8(9) ?
N3 C7 N2B 104.9(8) ?
C13 C8 C9 120.3(3) ?
C13 C8 N3 119.4(3) ?
C9 C8 N3 120.2(3) ?
C10 C9 C8 120.3(3) ?
C10 C9 H9 119.8 ?
C8 C9 H9 119.8 ?
C11 C10 C9 120.4(3) ?
C11 C10 H10 119.8 ?
C9 C10 H10 119.8 ?
C10 C11 C12 119.2(3) ?
C10 C11 H11 120.4 ?
C12 C11 H11 120.4 ?
C11 C12 C13 122.2(3) ?
C11 C12 H12 118.9 ?
C13 C12 H12 118.9 ?
C8 C13 C12 117.5(3) ?
C8 C13 C14 124.3(3) ?
C12 C13 C14 118.2(3) ?
N4 C14 C13 116.9(2) ?
N4 C14 H14A 108.1 ?
C13 C14 H14A 108.1 ?
N4 C14 H14B 108.1 ?
C13 C14 H14B 108.1 ?
H14A C14 H14B 107.3 ?
N4 C15 C16 110.9(2) ?
N4 C15 H15A 109.5 ?
C16 C15 H15A 109.5 ?
N4 C15 H15B 109.5 ?
C16 C15 H15B 109.5 ?
H15A C15 H15B 108 ?
N6 C16 C15 109.9(2) ?
N6 C16 H16A 109.7 ?
C15 C16 H16A 109.7 ?
N6 C16 H16B 109.7 ?
C15 C16 H16B 109.7 ?
H16A C16 H16B 108.2 ?
N6 C17 C18 109.4(2) ?
N6 C17 H17A 109.8 ?
C18 C17 H17A 109.8 ?
N6 C17 H17B 109.8 ?
C18 C17 H17B 109.8 ?
H17A C17 H17B 108.2 ?
N7 C18 C17 111.1(2) ?
N7 C18 H18A 109.4 ?
C17 C18 H18A 109.4 ?
N7 C18 H18B 109.4 ?
C17 C18 H18B 109.4 ?
H18A C18 H18B 108 ?
N7 C19 C20 111.2(3) ?
N7 C19 H19A 109.4 ?
C20 C19 H19A 109.4 ?
N7 C19 H19B 109.4 ?
C20 C19 H19B 109.4 ?
H19A C19 H19B 108 ?
N5 C20 C19 110.7(3) ?
N5 C20 H20A 109.5 ?
C19 C20 H20A 109.5 ?
N5 C20 H20B 109.5 ?
C19 C20 H20B 109.5 ?
H20A C20 H20B 108.1 ?
N5 C21 C22 108.3(2) ?
N5 C21 H21A 110 ?
C22 C21 H21A 110 ?
N5 C21 H21B 110 ?
C22 C21 H21B 110 ?
H21A C21 H21B 108.4 ?
N4 C22 C21 111.2(2) ?
N4 C22 H22A 109.4 ?
C21 C22 H22A 109.4 ?
N4 C22 H22B 109.4 ?
C21 C22 H22B 109.4 ?
H22A C22 H22B 108 ?
N7 C23 C24 116.8(3) ?
N7 C23 H23A 108.1 ?
C24 C23 H23A 108.1 ?
N7 C23 H23B 108.1 ?
C24 C23 H23B 108.1 ?
H23A C23 H23B 107.3 ?
C25 C24 C29 117.4(3) ?
C25 C24 C23 122.1(3) ?
C29 C24 C23 120.4(3) ?
C24 C25 C26 121.2(3) ?
C24 C25 H25 119.4 ?
C26 C25 H25 119.4 ?
C27 C26 C25 121.9(3) ?
C27 C26 H26 119 ?
C25 C26 H26 119 ?
C26 C27 C28 116.3(3) ?
C26 C27 C30 123.9(3) ?
C28 C27 C30 119.8(3) ?
C29 C28 C27 121.8(3) ?
C29 C28 H28 119.1 ?
C27 C28 H28 119.1 ?
C28 C29 C24 121.3(3) ?
C28 C29 H29 119.3 ?
C24 C29 H29 119.3 ?
C31A C30 C32 106.4(12) ?
C32 C30 C33B 95.6(9) ?
C31A C30 C27 113.2(8) ?
C32 C30 C27 109.3(3) ?
C33B C30 C27 115.3(10) ?
C31A C30 C33A 100.7(15) ?
C32 C30 C33A 118.1(7) ?
C27 C30 C33A 109.0(6) ?
C32 C30 C31B 113.4(18) ?
C33B C30 C31B 121(2) ?
C27 C30 C31B 102.4(12) ?
C30 C31A H31A 109.5 ?
C30 C31A H31B 109.5 ?
H31A C31A H31B 109.5 ?
C30 C31A H31C 109.5 ?
H31A C31A H31C 109.5 ?
H31B C31A H31C 109.5 ?
C30 C32 H32A 109.5 ?
C30 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
C30 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
C30 C33A H33A 109.5 ?
C30 C33A H33B 109.5 ?
H33A C33A H33B 109.5 ?
C30 C33A H33C 109.5 ?
H33A C33A H33C 109.5 ?
H33B C33A H33C 109.5 ?
C30 C33B H33D 109.5 ?
C30 C33B H33E 109.5 ?
H33D C33B H33E 109.5 ?
C30 C33B H33F 109.5 ?
H33D C33B H33F 109.5 ?
H33E C33B H33F 109.5 ?
C30 C31B H31D 109.5 ?
C30 C31B H31E 109.5 ?
H31D C31B H31E 109.5 ?
C30 C31B H31F 109.5 ?
H31D C31B H31F 109.5 ?
H31E C31B H31F 109.5 ?
C7 N3 C8 126.0(3) ?
C7 N3 H3N 115(3) ?
C8 N3 H3N 119(3) ?
C15 N4 C22 111.9(2) ?
C15 N4 C14 112.7(2) ?
C22 N4 C14 112.8(2) ?
C15 N4 Zn1 101.99(17) ?
C22 N4 Zn1 105.07(18) ?
C14 N4 Zn1 111.59(17) ?
C21 N5 C20 114.1(3) ?
C21 N5 Zn1 108.11(19) ?
C20 N5 Zn1 109.03(19) ?
C21 N5 H5N 114(3) ?
C20 N5 H5N 106(3) ?
Zn1 N5 H5N 104(3) ?
C17 N6 C16 112.9(2) ?
C17 N6 Zn1 107.18(18) ?
C16 N6 Zn1 111.67(19) ?
C17 N6 H6N 109(3) ?
C16 N6 H6N 109(3) ?
Zn1 N6 H6N 107(3) ?
C19 N7 C18 111.5(2) ?
C19 N7 C23 112.7(2) ?
C18 N7 C23 111.1(2) ?
C19 N7 Zn1 101.15(18) ?
C18 N7 Zn1 106.17(18) ?
C23 N7 Zn1 113.73(18) ?
O6 N8 O5 121.1(3) ?
O6 N8 O4 119.2(3) ?
O5 N8 O4 119.6(3) ?
N8 O4 Zn1 113.88(19) ?
O9A N9A O7A 127(2) ?
O9A N9A O8A 118(2) ?
O7A N9A O8A 115.0(7) ?
O7B N9B O8B 129.4(15) ?
O7B N9B O9B 130(2) ?
O8B N9B O9B 101(2) ?
C1S O1S H1S 109.5 ?
O1S C1S H11S 109.5 ?
O1S C1S H12S 109.5 ?
H11S C1S H12S 109.5 ?
O1S C1S H13S 109.5 ?
H11S C1S H13S 109.5 ?
H12S C1S H13S 109.5 ?
O2S C2S H21S 109.5 ?
O2S C2S H23S 109.5 ?
H21S C2S H23S 109.5 ?
O2S C2S H22S 109.5 ?
H21S C2S H22S 109.5 ?
H23S C2S H22S 109.5 ?
C2S O2S H2S 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O4 1.989(2) y
Zn1 N5 2.088(3) y
Zn1 N6 2.093(3) y
Zn1 N7 2.188(3) y
Zn1 N4 2.228(2) y
C1A C2A 1.355(17) ?
C1A C6A 1.372(13) ?
C1A H1A 0.95 ?
C2A C3A 1.373(13) ?
C2A N1A 1.470(13) ?
C3A C4A 1.360(15) ?
C3A H3A 0.95 ?
C4A C5A 1.374(15) ?
C4A H4A 0.95 ?
C5A C6A 1.428(15) ?
C5A H5A 0.95 ?
C6A N2A 1.450(16) ?
N1A O2A 1.208(13) ?
N1A O1A 1.223(12) ?
N2A C7 1.35(2) ?
N2A H2A 1.07(10) ?
C1B C2B 1.36(2) ?
C1B C6B 1.420(14) ?
C1B H1B 0.95 ?
C2B C3B 1.39(2) ?
C2B N1B 1.415(15) ?
C3B C4B 1.368(18) ?
C3B H3B 0.95 ?
C4B C5B 1.372(16) ?
C4B H4B 0.95 ?
C5B C6B 1.38(2) ?
C5B H5B 0.95 ?
C6B N2B 1.39(2) ?
N2B C7 1.45(3) ?
N2B H2B 0.76(13) ?
N1B O1B 1.265(17) ?
N1B O2B 1.269(18) ?
C7 O3 1.229(4) ?
C7 N3 1.355(5) ?
C8 C13 1.396(4) ?
C8 C9 1.396(4) ?
C8 N3 1.414(4) ?
C9 C10 1.380(5) ?
C9 H9 0.95 ?
C10 C11 1.376(5) ?
C10 H10 0.95 ?
C11 C12 1.381(5) ?
C11 H11 0.95 ?
C12 C13 1.402(5) ?
C12 H12 0.95 ?
C13 C14 1.527(4) ?
C14 N4 1.499(4) ?
C14 H14A 0.99 ?
C14 H14B 0.99 ?
C15 N4 1.477(4) ?
C15 C16 1.521(4) ?
C15 H15A 0.99 ?
C15 H15B 0.99 ?
C16 N6 1.483(4) ?
C16 H16A 0.99 ?
C16 H16B 0.99 ?
C17 N6 1.479(4) ?
C17 C18 1.512(4) ?
C17 H17A 0.99 ?
C17 H17B 0.99 ?
C18 N7 1.481(4) ?
C18 H18A 0.99 ?
C18 H18B 0.99 ?
C19 N7 1.477(4) ?
C19 C20 1.512(4) ?
C19 H19A 0.99 ?
C19 H19B 0.99 ?
C20 N5 1.482(4) ?
C20 H20A 0.99 ?
C20 H20B 0.99 ?
C21 N5 1.478(4) ?
C21 C22 1.522(4) ?
C21 H21A 0.99 ?
C21 H21B 0.99 ?
C22 N4 1.481(4) ?
C22 H22A 0.99 ?
C22 H22B 0.99 ?
C23 N7 1.488(4) ?
C23 C24 1.510(5) ?
C23 H23A 0.99 ?
C23 H23B 0.99 ?
C24 C25 1.370(5) ?
C24 C29 1.395(5) ?
C25 C26 1.391(6) ?
C25 H25 0.95 ?
C26 C27 1.388(5) ?
C26 H26 0.95 ?
C27 C28 1.391(5) ?
C27 C30 1.528(5) ?
C28 C29 1.376(4) ?
C28 H28 0.95 ?
C29 H29 0.95 ?
C30 C31A 1.50(3) ?
C30 C32 1.511(6) ?
C30 C33B 1.52(2) ?
C30 C33A 1.559(15) ?
C30 C31B 1.64(5) ?
C31A H31A 0.98 ?
C31A H31B 0.98 ?
C31A H31C 0.98 ?
C32 H32A 0.98 ?
C32 H32B 0.98 ?
C32 H32C 0.98 ?
C33A H33A 0.98 ?
C33A H33B 0.98 ?
C33A H33C 0.98 ?
C33B H33D 0.98 ?
C33B H33E 0.98 ?
C33B H33F 0.98 ?
C31B H31D 0.98 ?
C31B H31E 0.98 ?
C31B H31F 0.98 ?
N3 H3N 0.82(5) ?
N5 H5N 0.83(5) ?
N6 H6N 0.85(5) ?
N8 O6 1.233(4) ?
N8 O5 1.237(4) ?
N8 O4 1.270(4) ?
N9A O9A 1.15(4) ?
N9A O7A 1.292(10) ?
N9A O8A 1.366(14) ?
N9B O7B 1.074(15) ?
N9B O8B 1.223(19) ?
N9B O9B 1.56(4) ?
O1S C1S 1.428(9) ?
O1S H1S 0.84 ?
C1S H11S 0.98 ?
C1S H12S 0.98 ?
C1S H13S 0.98 ?
C2S O2S 1.428(10) ?
C2S H21S 0.98 ?
C2S H23S 0.98 ?
C2S H22S 0.98 ?
O2S H2S 0.84 ?
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
N2A H2A O9A 1.07(10) 2.13(11) 3.09(4) 149(7) .
C5B H5B O7B 0.95 2 2.745(18) 134.4 .
N2B H2B N9B 0.76(13) 2.27(13) 3.002(19) 162(12) .
N2B H2B O7B 0.76(13) 1.91(13) 2.65(2) 165(13) .
N2B H2B O9B 0.76(13) 2.47(14) 2.96(5) 124(11) .
C9 H9 O3 0.95 2.35 2.859(4) 113.1 .
C14 H14A O9A 0.99 2.6 3.54(4) 159.3 .
C14 H14A O9B 0.99 2.36 3.32(6) 163.7 .
C14 H14B O5 0.99 2.44 3.429(4) 172.7 4_545
C15 H15A O3 0.99 2.59 3.559(4) 165.3 7_556
C16 H16A O5 0.99 2.58 3.378(4) 137.2 4_545
C17 H17A O3 0.99 2.52 3.502(4) 171.9 7_556
C18 H18A O7B 0.99 2.58 3.545(10) 165 4_545
C19 H19A O3 0.99 2.45 3.420(4) 167.7 7_556
C20 H20A O4 0.99 2.63 3.242(4) 120.5 4
C20 H20B O6 0.99 2.54 3.108(4) 116 4
C21 H21A O3 0.99 2.57 3.546(4) 169.9 7_556
C22 H22A O9A 0.99 2.64 3.60(5) 162.3 .
C22 H22A N9B 0.99 2.65 3.607(9) 162.9 .
C22 H22A O9B 0.99 2.61 3.54(7) 155.9 .
C23 H23B O5 0.99 2.45 3.183(4) 130.9 .
N3 H3N O9A 0.82(5) 2.08(6) 2.87(4) 161(5) .
N3 H3N O9B 0.82(5) 2.06(8) 2.87(6) 168(5) .
N5 H5N O8A 0.83(5) 2.62(5) 3.351(13) 148(4) .
N5 H5N O8B 0.83(5) 2.64(5) 3.391(17) 152(4) .
N5 H5N O5 0.83(5) 2.47(5) 2.978(4) 120(4) .
N6 H6N O8A 0.85(5) 2.52(5) 3.267(13) 146(4) 4_545
N6 H6N O7A 0.85(5) 2.22(5) 2.964(6) 146(4) 4_545
N6 H6N O8B 0.85(5) 2.15(5) 2.959(19) 159(4) 4_545
O1S H1S N9A 0.84 2.58 3.163(13) 128.1 .
C2S H23S O1B 0.98 2.05 2.80(2) 132.6 6_565
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
C6A C1A C2A C3A -1(3)
C6A C1A C2A N1A 177.4(13)
C1A C2A C3A C4A 1(2)
N1A C2A C3A C4A -177.3(12)
C2A C3A C4A C5A -2(2)
C3A C4A C5A C6A 2(2)
C2A C1A C6A C5A 1(2)
C2A C1A C6A N2A 179(2)
C4A C5A C6A C1A -2(2)
C4A C5A C6A N2A -179.5(16)
C1A C2A N1A O2A -17.0(19)
C3A C2A N1A O2A 161.2(12)
C1A C2A N1A O1A 165.6(15)
C3A C2A N1A O1A -16.2(16)
C1A C6A N2A C7 39(3)
C5A C6A N2A C7 -143.2(17)
C6B C1B C2B C3B -3(3)
C6B C1B C2B N1B 179.6(17)
C1B C2B C3B C4B 1(3)
N1B C2B C3B C4B 177.7(15)
C2B C3B C4B C5B 2(2)
C3B C4B C5B C6B -3(3)
C4B C5B C6B N2B -176(2)
C4B C5B C6B C1B 0(3)
C2B C1B C6B C5B 3(3)
C2B C1B C6B N2B 179(3)
C5B C6B N2B C7 -147(2)
C1B C6B N2B C7 37(3)
C1B C2B N1B O1B -179.8(19)
C3B C2B N1B O1B 3(2)
C1B C2B N1B O2B 2(3)
C3B C2B N1B O2B -175.2(17)
C6A N2A C7 O3 3(2)
C6A N2A C7 N3 -175.5(15)
C6B N2B C7 O3 6(3)
C6B N2B C7 N3 -179.0(19)
C13 C8 C9 C10 -0.5(5)
N3 C8 C9 C10 -178.4(3)
C8 C9 C10 C11 2.6(5)
C9 C10 C11 C12 -1.7(5)
C10 C11 C12 C13 -1.3(5)
C9 C8 C13 C12 -2.3(4)
N3 C8 C13 C12 175.6(3)
C9 C8 C13 C14 178.4(3)
N3 C8 C13 C14 -3.7(4)
C11 C12 C13 C8 3.3(5)
C11 C12 C13 C14 -177.4(3)
C8 C13 C14 N4 -86.7(4)
C12 C13 C14 N4 94.1(3)
N4 C15 C16 N6 -52.5(3)
N6 C17 C18 N7 -54.3(3)
N7 C19 C20 N5 -54.1(3)
N5 C21 C22 N4 -56.2(3)
N7 C23 C24 C25 -89.9(4)
N7 C23 C24 C29 93.1(4)
C29 C24 C25 C26 0.9(6)
C23 C24 C25 C26 -176.2(4)
C24 C25 C26 C27 0.7(7)
C25 C26 C27 C28 -2.0(6)
C25 C26 C27 C30 176.7(4)
C26 C27 C28 C29 1.8(5)
C30 C27 C28 C29 -177.0(3)
C27 C28 C29 C24 -0.3(5)
C25 C24 C29 C28 -1.1(5)
C23 C24 C29 C28 176.1(3)
C26 C27 C30 C31A -124.2(15)
C28 C27 C30 C31A 54.5(15)
C26 C27 C30 C32 117.4(4)
C28 C27 C30 C32 -63.9(4)
C26 C27 C30 C33B 11.1(11)
C28 C27 C30 C33B -170.2(10)
C26 C27 C30 C33A -13.1(8)
C28 C27 C30 C33A 165.6(7)
C26 C27 C30 C31B -122(2)
C28 C27 C30 C31B 57(2)
O3 C7 N3 C8 -0.9(5)
N2A C7 N3 C8 176.9(10)
N2B C7 N3 C8 -176.5(13)
C13 C8 N3 C7 150.0(3)
C9 C8 N3 C7 -32.1(5)
C16 C15 N4 C22 160.9(2)
C16 C15 N4 C14 -70.7(3)
C16 C15 N4 Zn1 49.1(3)
C21 C22 N4 C15 -75.0(3)
C21 C22 N4 C14 156.7(2)
C21 C22 N4 Zn1 34.9(3)
C13 C14 N4 C15 -51.2(4)
C13 C14 N4 C22 76.7(3)
C13 C14 N4 Zn1 -165.3(2)
C22 C21 N5 C20 168.1(3)
C22 C21 N5 Zn1 46.7(3)
C19 C20 N5 C21 -93.4(3)
C19 C20 N5 Zn1 27.5(3)
C18 C17 N6 C16 168.8(2)
C18 C17 N6 Zn1 45.5(3)
C15 C16 N6 C17 -95.2(3)
C15 C16 N6 Zn1 25.6(3)
C20 C19 N7 C18 161.0(3)
C20 C19 N7 C23 -73.3(3)
C20 C19 N7 Zn1 48.4(3)
C17 C18 N7 C19 -76.0(3)
C17 C18 N7 C23 157.4(3)
C17 C18 N7 Zn1 33.3(3)
C24 C23 N7 C19 -58.6(4)
C24 C23 N7 C18 67.3(4)
C24 C23 N7 Zn1 -173.0(2)
O6 N8 O4 Zn1 -164.3(3)
O5 N8 O4 Zn1 14.2(4)
