#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002619.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_7002619
loop_
_publ_author_name
'Ayala, Carla N.'
'Chisholm, Malcolm H.'
'Gallucci, Judith C.'
'Krempner, Clemens'
_publ_section_title
;
 Chemistry of BDI*M(2+) complexes (M = Mg, Zn) and their role in
 lactide polymerization where BDI* is the anion derived from
 methylenebis(C-tBu, N-2,6-diisopropylphenyl)imine BDI*H
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9237
_journal_paper_doi               10.1039/b910669c
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C37 H58 N2 Zn1'
_chemical_formula_sum            'C37 H58 N2 Zn'
_chemical_formula_weight         596.22
_chemical_name_common            (BDI)ZnEt
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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      2.3
_audit_creation_date             2008-02-26T14:27:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.584(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7410(2)
_cell_length_b                   17.8475(2)
_cell_length_c                   24.4862(3)
_cell_measurement_reflns_used    12605
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     6934.63(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.78585E-2
_diffrn_orient_matrix_UB_12      0.37919E-2
_diffrn_orient_matrix_UB_13      0.624127E-1
_diffrn_orient_matrix_UB_21      0.300245E-1
_diffrn_orient_matrix_UB_22      0.472979E-1
_diffrn_orient_matrix_UB_23      0.9068E-3
_diffrn_orient_matrix_UB_31      -0.35815E-1
_diffrn_orient_matrix_UB_32      0.225822E-1
_diffrn_orient_matrix_UB_33      0.79834E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            81289
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular chunk'
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.54
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         12236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0636P)²+2.1487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                8945
_reflns_number_total             12236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910669c.txt
_cod_data_source_block           Chisholm1405
_cod_original_cell_volume        6934.63(14)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7002619
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Zn1A Zn 0.365577(19) 0.639668(17) 0.091421(13) 0.02862(10) Uani 1 1 d . . .
N1A N 0.37968(12) 0.71810(11) 0.03914(9) 0.0255(5) Uani 1 1 d . . .
N2A N 0.36343(13) 0.70493(11) 0.15572(9) 0.0269(5) Uani 1 1 d . . .
C1A C 0.38407(15) 0.79111(14) 0.05234(11) 0.0250(6) Uani 1 1 d . . .
C2A C 0.37637(15) 0.81624(15) 0.10463(10) 0.0269(6) Uani 1 1 d . . .
H2A H 0.3784 0.8693 0.1083 0.032 Uiso 1 1 calc R . .
C3A C 0.36619(15) 0.77954(14) 0.15313(11) 0.0262(6) Uani 1 1 d . . .
C4A C 0.36031(17) 0.83523(15) 0.20101(11) 0.0317(6) Uani 1 1 d . . .
C5A C 0.44505(18) 0.87635(15) 0.22491(13) 0.0405(7) Uani 1 1 d . . .
H5A H 0.4606 0.8982 0.193 0.061 Uiso 1 1 calc R . .
H5B H 0.4887 0.8408 0.2459 0.061 Uiso 1 1 calc R . .
H5C H 0.4399 0.9163 0.2511 0.061 Uiso 1 1 calc R . .
C6A C 0.3397(2) 0.80271(16) 0.25307(12) 0.0447(8) Uani 1 1 d . . .
H6A H 0.3824 0.7655 0.2724 0.067 Uiso 1 1 calc R . .
H6B H 0.2842 0.7787 0.2399 0.067 Uiso 1 1 calc R . .
H6C H 0.3393 0.8431 0.2801 0.067 Uiso 1 1 calc R . .
C7A C 0.28989(17) 0.89224(16) 0.17363(12) 0.0381(7) Uani 1 1 d . . .
H7A H 0.2994 0.915 0.1398 0.057 Uiso 1 1 calc R . .
H7B H 0.2902 0.9314 0.2018 0.057 Uiso 1 1 calc R . .
H7C H 0.2352 0.8667 0.1619 0.057 Uiso 1 1 calc R . .
C8A C 0.39646(16) 0.85427(14) 0.01134(11) 0.0276(6) Uani 1 1 d . . .
C9A C 0.4074(2) 0.93292(16) 0.03811(13) 0.0479(8) Uani 1 1 d . . .
H9A H 0.4563 0.9333 0.0732 0.072 Uiso 1 1 calc R . .
H9B H 0.3567 0.9464 0.0477 0.072 Uiso 1 1 calc R . .
H9C H 0.4161 0.9692 0.0105 0.072 Uiso 1 1 calc R . .
C10A C 0.31895(19) 0.85947(17) -0.04304(13) 0.0448(8) Uani 1 1 d . . .
H10A H 0.2685 0.8684 -0.0319 0.067 Uiso 1 1 calc R . .
H10B H 0.3125 0.8124 -0.0646 0.067 Uiso 1 1 calc R . .
H10C H 0.3265 0.9009 -0.0672 0.067 Uiso 1 1 calc R . .
C11A C 0.47438(19) 0.84052(17) -0.00726(14) 0.0473(8) Uani 1 1 d . . .
H11A H 0.5245 0.8376 0.0269 0.071 Uiso 1 1 calc R . .
H11B H 0.4808 0.8818 -0.0319 0.071 Uiso 1 1 calc R . .
H11C H 0.4676 0.7933 -0.0287 0.071 Uiso 1 1 calc R . .
C12A C 0.38375(16) 0.68577(13) -0.01417(11) 0.0260(6) Uani 1 1 d . . .
C13A C 0.30871(16) 0.67345(14) -0.05997(11) 0.0292(6) Uani 1 1 d . . .
C14A C 0.31432(19) 0.63646(15) -0.10891(12) 0.0371(7) Uani 1 1 d . . .
H14A H 0.2645 0.6287 -0.1405 0.045 Uiso 1 1 calc R . .
C15A C 0.3896(2) 0.61123(16) -0.11242(13) 0.0441(8) Uani 1 1 d . . .
H15A H 0.3919 0.5873 -0.1466 0.053 Uiso 1 1 calc R . .
C16A C 0.46207(19) 0.62042(15) -0.06667(12) 0.0386(7) Uani 1 1 d . . .
H16A H 0.5139 0.602 -0.0694 0.046 Uiso 1 1 calc R . .
C17A C 0.46089(16) 0.65626(14) -0.01629(11) 0.0304(6) Uani 1 1 d . . .
C18A C 0.54108(16) 0.65905(16) 0.03540(12) 0.0356(7) Uani 1 1 d . . .
H18A H 0.5319 0.6948 0.0643 0.043 Uiso 1 1 calc R . .
C19A C 0.55800(18) 0.58101(16) 0.06307(13) 0.0460(8) Uani 1 1 d . . .
H19A H 0.6093 0.5825 0.0965 0.069 Uiso 1 1 calc R . .
H19B H 0.5652 0.5449 0.0349 0.069 Uiso 1 1 calc R . .
H19C H 0.5102 0.5659 0.0755 0.069 Uiso 1 1 calc R . .
C20A C 0.61842(18) 0.68488(18) 0.02009(15) 0.0518(9) Uani 1 1 d . . .
H20A H 0.6677 0.6854 0.0549 0.078 Uiso 1 1 calc R . .
H20B H 0.6086 0.7354 0.0036 0.078 Uiso 1 1 calc R . .
H20C H 0.6285 0.6503 -0.0081 0.078 Uiso 1 1 calc R . .
C21A C 0.22287(16) 0.69460(15) -0.05542(11) 0.0327(6) Uani 1 1 d . . .
H21A H 0.232 0.7318 -0.0235 0.039 Uiso 1 1 calc R . .
C22A C 0.18263(18) 0.62441(16) -0.03912(13) 0.0435(8) Uani 1 1 d . . .
H22A H 0.1274 0.6373 -0.0359 0.065 Uiso 1 1 calc R . .
H22B H 0.2191 0.605 -0.0021 0.065 Uiso 1 1 calc R . .
H22C H 0.1757 0.5861 -0.0689 0.065 Uiso 1 1 calc R . .
C23A C 0.16256(18) 0.72969(17) -0.11040(12) 0.0416(7) Uani 1 1 d . . .
H23A H 0.109 0.7419 -0.1042 0.062 Uiso 1 1 calc R . .
H23B H 0.1524 0.694 -0.1423 0.062 Uiso 1 1 calc R . .
H23C H 0.1878 0.7755 -0.1198 0.062 Uiso 1 1 calc R . .
C24A C 0.36247(17) 0.66265(14) 0.20550(11) 0.0302(6) Uani 1 1 d . . .
C25A C 0.28659(18) 0.63005(15) 0.20644(12) 0.0345(7) Uani 1 1 d . . .
C26A C 0.2878(2) 0.58896(18) 0.25491(14) 0.0500(8) Uani 1 1 d . . .
H26A H 0.2367 0.5683 0.2573 0.06 Uiso 1 1 calc R . .
C27A C 0.3608(2) 0.5776(2) 0.29924(15) 0.0599(10) Uani 1 1 d . . .
H27A H 0.3599 0.5498 0.3321 0.072 Uiso 1 1 calc R . .
C28A C 0.4359(2) 0.60643(19) 0.29644(13) 0.0531(9) Uani 1 1 d . . .
H28A H 0.4865 0.5972 0.3271 0.064 Uiso 1 1 calc R . .
C29A C 0.43851(18) 0.64886(16) 0.24941(12) 0.0357(7) Uani 1 1 d . . .
C30A C 0.52303(17) 0.67807(16) 0.24692(12) 0.0405(7) Uani 1 1 d . . .
H30A H 0.511 0.7185 0.2171 0.049 Uiso 1 1 calc R . .
C31A C 0.5785(2) 0.71190(18) 0.30381(13) 0.0559(9) Uani 1 1 d . . .
H31A H 0.6313 0.7299 0.2993 0.084 Uiso 1 1 calc R . .
H31B H 0.5908 0.6736 0.334 0.084 Uiso 1 1 calc R . .
H31C H 0.5487 0.7539 0.3145 0.084 Uiso 1 1 calc R . .
C32A C 0.5704(2) 0.61565(18) 0.22736(16) 0.0563(9) Uani 1 1 d . . .
H32A H 0.6242 0.635 0.2255 0.084 Uiso 1 1 calc R . .
H32B H 0.5364 0.5979 0.1892 0.084 Uiso 1 1 calc R . .
H32C H 0.5809 0.5741 0.2549 0.084 Uiso 1 1 calc R . .
C33A C 0.20439(17) 0.63759(16) 0.15676(13) 0.0393(7) Uani 1 1 d . . .
H33A H 0.2179 0.6597 0.1232 0.047 Uiso 1 1 calc R . .
C34A C 0.1415(2) 0.6890(2) 0.17123(17) 0.0666(10) Uani 1 1 d . . .
H34A H 0.1674 0.7382 0.1829 0.1 Uiso 1 1 calc R . .
H34B H 0.1251 0.6673 0.2028 0.1 Uiso 1 1 calc R . .
H34C H 0.0915 0.6948 0.1373 0.1 Uiso 1 1 calc R . .
C35A C 0.1634(2) 0.56138(19) 0.13828(17) 0.0632(10) Uani 1 1 d . . .
H35A H 0.1111 0.568 0.1061 0.095 Uiso 1 1 calc R . .
H35B H 0.1507 0.538 0.1708 0.095 Uiso 1 1 calc R . .
H35C H 0.2021 0.5293 0.1261 0.095 Uiso 1 1 calc R . .
C36A C 0.34959(18) 0.53073(15) 0.08308(12) 0.0378(7) Uani 1 1 d . . .
H36A H 0.2882 0.5207 0.0704 0.045 Uiso 1 1 calc R . .
H36B H 0.3707 0.5143 0.0516 0.045 Uiso 1 1 calc R . .
C37A C 0.39093(19) 0.48102(16) 0.13558(13) 0.0431(7) Uani 1 1 d . . .
H37A H 0.3777 0.4284 0.1252 0.065 Uiso 1 1 calc R . .
H37B H 0.3693 0.4947 0.167 0.065 Uiso 1 1 calc R . .
H37C H 0.4521 0.4882 0.1481 0.065 Uiso 1 1 calc R . .
Zn1B Zn 0.861754(18) 0.616298(17) 0.607492(13) 0.02846(10) Uani 1 1 d . . .
N1B N 0.91531(12) 0.69212(11) 0.66562(8) 0.0252(5) Uani 1 1 d . . .
N2B N 0.79643(12) 0.68446(12) 0.54713(9) 0.0270(5) Uani 1 1 d . . .
C1B C 0.90284(15) 0.76561(14) 0.65686(10) 0.0260(6) Uani 1 1 d . . .
C2B C 0.84922(15) 0.79327(14) 0.60409(11) 0.0275(6) Uani 1 1 d . . .
H2B H 0.8464 0.8464 0.6026 0.033 Uiso 1 1 calc R . .
C3B C 0.79885(15) 0.75888(14) 0.55299(11) 0.0269(6) Uani 1 1 d . . .
C4B C 0.74867(16) 0.81586(15) 0.50632(11) 0.0307(6) Uani 1 1 d . . .
C5B C 0.69372(17) 0.86447(16) 0.53240(13) 0.0404(7) Uani 1 1 d . . .
H5D H 0.6534 0.8325 0.543 0.061 Uiso 1 1 calc R . .
H5E H 0.6631 0.9017 0.504 0.061 Uiso 1 1 calc R . .
H5F H 0.7298 0.8902 0.5668 0.061 Uiso 1 1 calc R . .
C6B C 0.81186(17) 0.86640(15) 0.48974(13) 0.0382(7) Uani 1 1 d . . .
H6D H 0.8515 0.8882 0.5246 0.057 Uiso 1 1 calc R . .
H6E H 0.7813 0.9067 0.4644 0.057 Uiso 1 1 calc R . .
H6F H 0.8429 0.8365 0.4696 0.057 Uiso 1 1 calc R . .
C7B C 0.68924(18) 0.78434(16) 0.44932(12) 0.0429(7) Uani 1 1 d . . .
H7D H 0.6475 0.7514 0.4574 0.064 Uiso 1 1 calc R . .
H7E H 0.722 0.7557 0.4297 0.064 Uiso 1 1 calc R . .
H7F H 0.6604 0.8258 0.4246 0.064 Uiso 1 1 calc R . .
C8B C 0.94675(16) 0.82889(14) 0.70084(11) 0.0302(6) Uani 1 1 d . . .
C9B C 0.87997(18) 0.87806(15) 0.71406(13) 0.0383(7) Uani 1 1 d . . .
H9D H 0.8393 0.8954 0.6779 0.057 Uiso 1 1 calc R . .
H9E H 0.9074 0.9214 0.737 0.057 Uiso 1 1 calc R . .
H9F H 0.8506 0.8488 0.7357 0.057 Uiso 1 1 calc R . .
C10B C 0.99824(17) 0.87777(15) 0.67208(13) 0.0378(7) Uani 1 1 d . . .
H10D H 0.9615 0.8953 0.6345 0.057 Uiso 1 1 calc R . .
H10E H 1.0444 0.848 0.6667 0.057 Uiso 1 1 calc R . .
H10F H 1.0215 0.921 0.6967 0.057 Uiso 1 1 calc R . .
C11B C 1.00779(19) 0.80367(15) 0.75926(12) 0.0415(7) Uani 1 1 d . . .
H11D H 1.0518 0.7719 0.753 0.062 Uiso 1 1 calc R . .
H11E H 0.9768 0.7753 0.7802 0.062 Uiso 1 1 calc R . .
H11F H 1.0337 0.8478 0.7818 0.062 Uiso 1 1 calc R . .
C12B C 0.95995(17) 0.65453(14) 0.71799(11) 0.0289(6) Uani 1 1 d . . .
C13B C 0.91986(18) 0.64276(14) 0.75993(11) 0.0322(6) Uani 1 1 d . . .
C14B C 0.9608(2) 0.59942(16) 0.80782(12) 0.0411(7) Uani 1 1 d . . .
H14B H 0.935 0.5915 0.8368 0.049 Uiso 1 1 calc R . .
C15B C 1.0382(2) 0.56777(16) 0.81386(13) 0.0467(8) Uani 1 1 d . . .
H15B H 1.0657 0.5389 0.8472 0.056 Uiso 1 1 calc R . .
C16B C 1.07611(19) 0.57754(15) 0.77209(13) 0.0420(7) Uani 1 1 d . . .
H16B H 1.1292 0.5548 0.7768 0.05 Uiso 1 1 calc R . .
C17B C 1.03783(16) 0.62034(14) 0.72275(11) 0.0310(6) Uani 1 1 d . . .
C18B C 1.07963(17) 0.62798(15) 0.67633(13) 0.0397(7) Uani 1 1 d . . .
H18B H 1.0353 0.6442 0.6402 0.048 Uiso 1 1 calc R . .
C19B C 1.1163(2) 0.55461(18) 0.66335(17) 0.0632(10) Uani 1 1 d . . .
H19D H 1.1416 0.5627 0.6329 0.095 Uiso 1 1 calc R . .
H19E H 1.0713 0.5172 0.6506 0.095 Uiso 1 1 calc R . .
H19F H 1.1595 0.5367 0.6982 0.095 Uiso 1 1 calc R . .
C20B C 1.1476(2) 0.6875(2) 0.6912(2) 0.0772(12) Uani 1 1 d . . .
H20D H 1.1727 0.691 0.6602 0.116 Uiso 1 1 calc R . .
H20E H 1.1913 0.6742 0.7273 0.116 Uiso 1 1 calc R . .
H20F H 1.1228 0.7359 0.6957 0.116 Uiso 1 1 calc R . .
C21B C 0.83273(19) 0.67458(16) 0.75221(12) 0.0397(7) Uani 1 1 d . . .
H21B H 0.8264 0.7209 0.7282 0.048 Uiso 1 1 calc R . .
C22B C 0.7648(2) 0.61992(18) 0.71958(16) 0.0567(9) Uani 1 1 d . . .
H22D H 0.7092 0.6415 0.7149 0.085 Uiso 1 1 calc R . .
H22E H 0.771 0.5729 0.7412 0.085 Uiso 1 1 calc R . .
H22F H 0.7703 0.6101 0.6816 0.085 Uiso 1 1 calc R . .
C23B C 0.8193(3) 0.6967(2) 0.80877(15) 0.0728(11) Uani 1 1 d . . .
H23D H 0.8633 0.732 0.8295 0.109 Uiso 1 1 calc R . .
H23E H 0.8221 0.6519 0.8324 0.109 Uiso 1 1 calc R . .
H23F H 0.7639 0.7203 0.8007 0.109 Uiso 1 1 calc R . .
C24B C 0.75160(16) 0.64235(14) 0.49651(11) 0.0278(6) Uani 1 1 d . . .
C25B C 0.67218(16) 0.61143(14) 0.49218(11) 0.0297(6) Uani 1 1 d . . .
C26B C 0.63461(17) 0.56447(15) 0.44569(12) 0.0367(7) Uani 1 1 d . . .
H26B H 0.5811 0.5431 0.4419 0.044 Uiso 1 1 calc R . .
C27B C 0.67280(18) 0.54816(15) 0.40512(12) 0.0389(7) Uani 1 1 d . . .
H27B H 0.6454 0.5167 0.3734 0.047 Uiso 1 1 calc R . .
C28B C 0.75144(18) 0.57783(15) 0.41077(11) 0.0368(7) Uani 1 1 d . . .
H28B H 0.778 0.5657 0.3829 0.044 Uiso 1 1 calc R . .
C29B C 0.79204(16) 0.62457(15) 0.45591(11) 0.0309(6) Uani 1 1 d . . .
C30B C 0.87993(17) 0.65475(17) 0.46233(12) 0.0403(7) Uani 1 1 d . . .
H30B H 0.8918 0.6971 0.4905 0.048 Uiso 1 1 calc R . .
C31B C 0.8879(2) 0.6841(2) 0.40579(14) 0.0618(10) Uani 1 1 d . . .
H31D H 0.9452 0.7028 0.4123 0.093 Uiso 1 1 calc R . .
H31E H 0.8475 0.725 0.3913 0.093 Uiso 1 1 calc R . .
H31F H 0.8761 0.6435 0.3774 0.093 Uiso 1 1 calc R . .
C32B C 0.94580(19) 0.5935(2) 0.48661(15) 0.0610(10) Uani 1 1 d . . .
H32D H 1.0021 0.6132 0.4907 0.091 Uiso 1 1 calc R . .
H32E H 0.934 0.5506 0.4603 0.091 Uiso 1 1 calc R . .
H32F H 0.9435 0.5776 0.5244 0.091 Uiso 1 1 calc R . .
C33B C 0.62962(16) 0.62568(15) 0.53746(13) 0.0347(7) Uani 1 1 d . . .
H33B H 0.6649 0.6624 0.5658 0.042 Uiso 1 1 calc R . .
C34B C 0.54160(19) 0.6596(2) 0.51166(16) 0.0584(9) Uani 1 1 d . . .
H34D H 0.5166 0.6679 0.5423 0.088 Uiso 1 1 calc R . .
H34E H 0.506 0.6252 0.4829 0.088 Uiso 1 1 calc R . .
H34F H 0.5459 0.7075 0.4932 0.088 Uiso 1 1 calc R . .
C35B C 0.6247(2) 0.55414(17) 0.57000(14) 0.0505(8) Uani 1 1 d . . .
H35D H 0.5972 0.5648 0.599 0.076 Uiso 1 1 calc R . .
H35E H 0.6817 0.5351 0.5891 0.076 Uiso 1 1 calc R . .
H35F H 0.5921 0.5164 0.5429 0.076 Uiso 1 1 calc R . .
C36B C 0.87353(18) 0.50710(15) 0.60825(12) 0.0384(7) Uani 1 1 d . . .
H36C H 0.8296 0.487 0.574 0.046 Uiso 1 1 calc R . .
H36D H 0.9288 0.4952 0.6037 0.046 Uiso 1 1 calc R . .
C37B C 0.8674(2) 0.46509(16) 0.66101(13) 0.0478(8) Uani 1 1 d . . .
H37D H 0.8742 0.4113 0.656 0.072 Uiso 1 1 calc R . .
H37E H 0.8121 0.4744 0.6655 0.072 Uiso 1 1 calc R . .
H37F H 0.9118 0.4826 0.6954 0.072 Uiso 1 1 calc R . .
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'
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
N1A Zn1A C36A 132.79(10) . . ?
N1A Zn1A N2A 97.85(8) . . ?
C36A Zn1A N2A 129.23(10) . . ?
C1A N1A C12A 126.2(2) . . ?
C1A N1A Zn1A 123.07(17) . . ?
C12A N1A Zn1A 110.73(15) . . ?
C3A N2A C24A 125.0(2) . . ?
C3A N2A Zn1A 122.87(17) . . ?
C24A N2A Zn1A 112.07(16) . . ?
N1A C1A C2A 121.2(2) . . ?
N1A C1A C8A 123.6(2) . . ?
C2A C1A C8A 115.1(2) . . ?
C1A C2A C3A 133.7(2) . . ?
C1A C2A H2A 113.2 . . ?
C3A C2A H2A 113.2 . . ?
N2A C3A C2A 121.2(2) . . ?
N2A C3A C4A 126.0(2) . . ?
C2A C3A C4A 112.9(2) . . ?
C6A C4A C5A 106.8(2) . . ?
C6A C4A C7A 105.5(2) . . ?
C5A C4A C7A 109.6(2) . . ?
C6A C4A C3A 117.8(2) . . ?
C5A C4A C3A 108.5(2) . . ?
C7A C4A C3A 108.4(2) . . ?
C4A C5A H5A 109.5 . . ?
C4A C5A H5B 109.5 . . ?
H5A C5A H5B 109.5 . . ?
C4A C5A H5C 109.5 . . ?
H5A C5A H5C 109.5 . . ?
H5B C5A H5C 109.5 . . ?
C4A C6A H6A 109.5 . . ?
C4A C6A H6B 109.5 . . ?
H6A C6A H6B 109.5 . . ?
C4A C6A H6C 109.5 . . ?
H6A C6A H6C 109.5 . . ?
H6B C6A H6C 109.5 . . ?
C4A C7A H7A 109.5 . . ?
C4A C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C4A C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
C11A C8A C9A 106.1(2) . . ?
C11A C8A C10A 108.4(2) . . ?
C9A C8A C10A 105.5(2) . . ?
C11A C8A C1A 112.0(2) . . ?
C9A C8A C1A 114.0(2) . . ?
C10A C8A C1A 110.5(2) . . ?
C8A C9A H9A 109.5 . . ?
C8A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C8A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C17A 120.4(2) . . ?
C13A C12A N1A 119.6(2) . . ?
C17A C12A N1A 119.2(2) . . ?
C14A C13A C12A 118.0(2) . . ?
C14A C13A C21A 120.2(2) . . ?
C12A C13A C21A 121.7(2) . . ?
C15A C14A C13A 121.7(3) . . ?
C15A C14A H14A 119.2 . . ?
C13A C14A H14A 119.2 . . ?
C14A C15A C16A 120.1(3) . . ?
C14A C15A H15A 120 . . ?
C16A C15A H15A 120 . . ?
C15A C16A C17A 121.2(3) . . ?
C15A C16A H16A 119.4 . . ?
C17A C16A H16A 119.4 . . ?
C16A C17A C12A 118.3(3) . . ?
C16A C17A C18A 119.5(2) . . ?
C12A C17A C18A 122.1(2) . . ?
C17A C18A C20A 113.4(2) . . ?
C17A C18A C19A 109.1(2) . . ?
C20A C18A C19A 109.3(2) . . ?
C17A C18A H18A 108.3 . . ?
C20A C18A H18A 108.3 . . ?
C19A C18A H18A 108.3 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C13A C21A C22A 108.6(2) . . ?
C13A C21A C23A 114.1(2) . . ?
C22A C21A C23A 109.9(2) . . ?
C13A C21A H21A 108 . . ?
C22A C21A H21A 108 . . ?
C23A C21A H21A 108 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C29A C24A C25A 121.3(2) . . ?
C29A C24A N2A 119.3(2) . . ?
C25A C24A N2A 119.1(2) . . ?
C26A C25A C24A 117.8(3) . . ?
C26A C25A C33A 119.5(3) . . ?
C24A C25A C33A 122.8(2) . . ?
C27A C26A C25A 121.5(3) . . ?
C27A C26A H26A 119.2 . . ?
C25A C26A H26A 119.2 . . ?
C26A C27A C28A 120.2(3) . . ?
C26A C27A H27A 119.9 . . ?
C28A C27A H27A 119.9 . . ?
C27A C28A C29A 120.9(3) . . ?
C27A C28A H28A 119.5 . . ?
C29A C28A H28A 119.5 . . ?
C28A C29A C24A 118.0(3) . . ?
C28A C29A C30A 119.6(3) . . ?
C24A C29A C30A 122.4(2) . . ?
C29A C30A C32A 110.1(2) . . ?
C29A C30A C31A 113.5(3) . . ?
C32A C30A C31A 110.4(3) . . ?
C29A C30A H30A 107.6 . . ?
C32A C30A H30A 107.6 . . ?
C31A C30A H30A 107.6 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A C25A 112.5(3) . . ?
C34A C33A C35A 109.2(3) . . ?
C25A C33A C35A 111.3(2) . . ?
C34A C33A H33A 107.9 . . ?
C25A C33A H33A 107.9 . . ?
C35A C33A H33A 107.9 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C37A C36A Zn1A 118.4(2) . . ?
C37A C36A H36A 107.7 . . ?
Zn1A C36A H36A 107.7 . . ?
C37A C36A H36B 107.7 . . ?
Zn1A C36A H36B 107.7 . . ?
H36A C36A H36B 107.1 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
N2B Zn1B C36B 131.00(10) . . ?
N2B Zn1B N1B 97.78(9) . . ?
C36B Zn1B N1B 131.17(10) . . ?
C1B N1B C12B 128.0(2) . . ?
C1B N1B Zn1B 123.33(16) . . ?
C12B N1B Zn1B 108.34(15) . . ?
C3B N2B C24B 127.0(2) . . ?
C3B N2B Zn1B 123.14(17) . . ?
C24B N2B Zn1B 109.78(15) . . ?
N1B C1B C2B 120.9(2) . . ?
N1B C1B C8B 125.5(2) . . ?
C2B C1B C8B 113.5(2) . . ?
C1B C2B C3B 133.6(2) . . ?
C1B C2B H2B 113.2 . . ?
C3B C2B H2B 113.2 . . ?
N2B C3B C2B 121.2(2) . . ?
N2B C3B C4B 125.4(2) . . ?
C2B C3B C4B 113.4(2) . . ?
C7B C4B C6B 105.9(2) . . ?
C7B C4B C5B 106.4(2) . . ?
C6B C4B C5B 109.3(2) . . ?
C7B C4B C3B 117.9(2) . . ?
C6B C4B C3B 108.7(2) . . ?
C5B C4B C3B 108.4(2) . . ?
C4B C5B H5D 109.5 . . ?
C4B C5B H5E 109.5 . . ?
H5D C5B H5E 109.5 . . ?
C4B C5B H5F 109.5 . . ?
H5D C5B H5F 109.5 . . ?
H5E C5B H5F 109.5 . . ?
C4B C6B H6D 109.5 . . ?
C4B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
C4B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
C4B C7B H7D 109.5 . . ?
C4B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C4B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C9B C8B C11B 106.5(2) . . ?
C9B C8B C10B 108.8(2) . . ?
C11B C8B C10B 106.7(2) . . ?
C9B C8B C1B 110.0(2) . . ?
C11B C8B C1B 117.0(2) . . ?
C10B C8B C1B 107.5(2) . . ?
C8B C9B H9D 109.5 . . ?
C8B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C8B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C17B C12B C13B 121.2(2) . . ?
C17B C12B N1B 118.9(2) . . ?
C13B C12B N1B 119.3(2) . . ?
C14B C13B C12B 118.5(3) . . ?
C14B C13B C21B 120.5(3) . . ?
C12B C13B C21B 121.0(2) . . ?
C15B C14B C13B 120.8(3) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C16B C15B C14B 120.6(3) . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B H15B 119.7 . . ?
C15B C16B C17B 121.2(3) . . ?
C15B C16B H16B 119.4 . . ?
C17B C16B H16B 119.4 . . ?
C16B C17B C12B 117.7(3) . . ?
C16B C17B C18B 120.1(3) . . ?
C12B C17B C18B 122.3(2) . . ?
C20B C18B C17B 111.9(3) . . ?
C20B C18B C19B 109.4(3) . . ?
C17B C18B C19B 113.1(2) . . ?
C20B C18B H18B 107.4 . . ?
C17B C18B H18B 107.4 . . ?
C19B C18B H18B 107.4 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B C13B 110.7(2) . . ?
C22B C21B C23B 110.0(3) . . ?
C13B C21B C23B 113.4(3) . . ?
C22B C21B H21B 107.5 . . ?
C13B C21B H21B 107.5 . . ?
C23B C21B H21B 107.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C29B C24B C25B 120.8(2) . . ?
C29B C24B N2B 119.4(2) . . ?
C25B C24B N2B 119.3(2) . . ?
C26B C25B C24B 117.8(2) . . ?
C26B C25B C33B 120.2(2) . . ?
C24B C25B C33B 122.0(2) . . ?
C27B C26B C25B 121.7(3) . . ?
C27B C26B H26B 119.1 . . ?
C25B C26B H26B 119.1 . . ?
C26B C27B C28B 119.6(3) . . ?
C26B C27B H27B 120.2 . . ?
C28B C27B H27B 120.2 . . ?
C29B C28B C27B 121.4(3) . . ?
C29B C28B H28B 119.3 . . ?
C27B C28B H28B 119.3 . . ?
C28B C29B C24B 118.6(2) . . ?
C28B C29B C30B 120.6(2) . . ?
C24B C29B C30B 120.9(2) . . ?
C31B C30B C29B 112.8(2) . . ?
C31B C30B C32B 109.7(3) . . ?
C29B C30B C32B 109.8(3) . . ?
C31B C30B H30B 108.1 . . ?
C29B C30B H30B 108.1 . . ?
C32B C30B H30B 108.1 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C25B C33B C35B 111.0(2) . . ?
C25B C33B C34B 112.3(2) . . ?
C35B C33B C34B 110.0(2) . . ?
C25B C33B H33B 107.8 . . ?
C35B C33B H33B 107.8 . . ?
C34B C33B H33B 107.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37B C36B Zn1B 117.61(19) . . ?
C37B C36B H36C 107.9 . . ?
Zn1B C36B H36C 107.9 . . ?
C37B C36B H36D 107.9 . . ?
Zn1B C36B H36D 107.9 . . ?
H36C C36B H36D 107.2 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 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
Zn1A N1A 1.961(2) . ?
Zn1A C36A 1.964(3) . ?
Zn1A N2A 1.968(2) . ?
N1A C1A 1.339(3) . ?
N1A C12A 1.448(3) . ?
N2A C3A 1.335(3) . ?
N2A C24A 1.438(3) . ?
C1A C2A 1.401(3) . ?
C1A C8A 1.567(3) . ?
C2A C3A 1.413(3) . ?
C2A H2A 0.95 . ?
C3A C4A 1.564(3) . ?
C4A C6A 1.537(4) . ?
C4A C5A 1.538(4) . ?
C4A C7A 1.540(4) . ?
C5A H5A 0.98 . ?
C5A H5B 0.98 . ?
C5A H5C 0.98 . ?
C6A H6A 0.98 . ?
C6A H6B 0.98 . ?
C6A H6C 0.98 . ?
C7A H7A 0.98 . ?
C7A H7B 0.98 . ?
C7A H7C 0.98 . ?
C8A C11A 1.532(4) . ?
C8A C9A 1.535(4) . ?
C8A C10A 1.538(4) . ?
C9A H9A 0.98 . ?
C9A H9B 0.98 . ?
C9A H9C 0.98 . ?
C10A H10A 0.98 . ?
C10A H10B 0.98 . ?
C10A H10C 0.98 . ?
C11A H11A 0.98 . ?
C11A H11B 0.98 . ?
C11A H11C 0.98 . ?
C12A C13A 1.409(3) . ?
C12A C17A 1.411(3) . ?
C13A C14A 1.397(4) . ?
C13A C21A 1.524(4) . ?
C14A C15A 1.367(4) . ?
C14A H14A 0.95 . ?
C15A C16A 1.373(4) . ?
C15A H15A 0.95 . ?
C16A C17A 1.395(4) . ?
C16A H16A 0.95 . ?
C17A C18A 1.524(4) . ?
C18A C20A 1.529(4) . ?
C18A C19A 1.535(4) . ?
C18A H18A 1 . ?
C19A H19A 0.98 . ?
C19A H19B 0.98 . ?
C19A H19C 0.98 . ?
C20A H20A 0.98 . ?
C20A H20B 0.98 . ?
C20A H20C 0.98 . ?
C21A C22A 1.534(4) . ?
C21A C23A 1.535(4) . ?
C21A H21A 1 . ?
C22A H22A 0.98 . ?
C22A H22B 0.98 . ?
C22A H22C 0.98 . ?
C23A H23A 0.98 . ?
C23A H23B 0.98 . ?
C23A H23C 0.98 . ?
C24A C29A 1.402(4) . ?
C24A C25A 1.404(4) . ?
C25A C26A 1.390(4) . ?
C25A C33A 1.525(4) . ?
C26A C27A 1.367(5) . ?
C26A H26A 0.95 . ?
C27A C28A 1.380(4) . ?
C27A H27A 0.95 . ?
C28A C29A 1.391(4) . ?
C28A H28A 0.95 . ?
C29A C30A 1.527(4) . ?
C30A C32A 1.530(4) . ?
C30A C31A 1.530(4) . ?
C30A H30A 1 . ?
C31A H31A 0.98 . ?
C31A H31B 0.98 . ?
C31A H31C 0.98 . ?
C32A H32A 0.98 . ?
C32A H32B 0.98 . ?
C32A H32C 0.98 . ?
C33A C34A 1.522(4) . ?
C33A C35A 1.526(4) . ?
C33A H33A 1 . ?
C34A H34A 0.98 . ?
C34A H34B 0.98 . ?
C34A H34C 0.98 . ?
C35A H35A 0.98 . ?
C35A H35B 0.98 . ?
C35A H35C 0.98 . ?
C36A C37A 1.534(4) . ?
C36A H36A 0.99 . ?
C36A H36B 0.99 . ?
C37A H37A 0.98 . ?
C37A H37B 0.98 . ?
C37A H37C 0.98 . ?
Zn1B N2B 1.957(2) . ?
Zn1B C36B 1.958(3) . ?
Zn1B N1B 1.962(2) . ?
N1B C1B 1.335(3) . ?
N1B C12B 1.429(3) . ?
N2B C3B 1.335(3) . ?
N2B C24B 1.439(3) . ?
C1B C2B 1.407(3) . ?
C1B C8B 1.572(3) . ?
C2B C3B 1.408(3) . ?
C2B H2B 0.95 . ?
C3B C4B 1.560(3) . ?
C4B C7B 1.539(4) . ?
C4B C6B 1.540(4) . ?
C4B C5B 1.543(4) . ?
C5B H5D 0.98 . ?
C5B H5E 0.98 . ?
C5B H5F 0.98 . ?
C6B H6D 0.98 . ?
C6B H6E 0.98 . ?
C6B H6F 0.98 . ?
C7B H7D 0.98 . ?
C7B H7E 0.98 . ?
C7B H7F 0.98 . ?
C8B C9B 1.535(4) . ?
C8B C11B 1.537(4) . ?
C8B C10B 1.545(4) . ?
C9B H9D 0.98 . ?
C9B H9E 0.98 . ?
C9B H9F 0.98 . ?
C10B H10D 0.98 . ?
C10B H10E 0.98 . ?
C10B H10F 0.98 . ?
C11B H11D 0.98 . ?
C11B H11E 0.98 . ?
C11B H11F 0.98 . ?
C12B C17B 1.410(4) . ?
C12B C13B 1.410(4) . ?
C13B C14B 1.389(4) . ?
C13B C21B 1.520(4) . ?
C14B C15B 1.379(4) . ?
C14B H14B 0.95 . ?
C15B C16B 1.375(4) . ?
C15B H15B 0.95 . ?
C16B C17B 1.400(4) . ?
C16B H16B 0.95 . ?
C17B C18B 1.519(4) . ?
C18B C20B 1.514(4) . ?
C18B C19B 1.522(4) . ?
C18B H18B 1 . ?
C19B H19D 0.98 . ?
C19B H19E 0.98 . ?
C19B H19F 0.98 . ?
C20B H20D 0.98 . ?
C20B H20E 0.98 . ?
C20B H20F 0.98 . ?
C21B C22B 1.518(4) . ?
C21B C23B 1.524(4) . ?
C21B H21B 1 . ?
C22B H22D 0.98 . ?
C22B H22E 0.98 . ?
C22B H22F 0.98 . ?
C23B H23D 0.98 . ?
C23B H23E 0.98 . ?
C23B H23F 0.98 . ?
C24B C29B 1.406(4) . ?
C24B C25B 1.412(4) . ?
C25B C26B 1.392(4) . ?
C25B C33B 1.518(4) . ?
C26B C27B 1.373(4) . ?
C26B H26B 0.95 . ?
C27B C28B 1.384(4) . ?
C27B H27B 0.95 . ?
C28B C29B 1.379(4) . ?
C28B H28B 0.95 . ?
C29B C30B 1.527(4) . ?
C30B C31B 1.526(4) . ?
C30B C32B 1.532(4) . ?
C30B H30B 1 . ?
C31B H31D 0.98 . ?
C31B H31E 0.98 . ?
C31B H31F 0.98 . ?
C32B H32D 0.98 . ?
C32B H32E 0.98 . ?
C32B H32F 0.98 . ?
C33B C35B 1.521(4) . ?
C33B C34B 1.531(4) . ?
C33B H33B 1 . ?
C34B H34D 0.98 . ?
C34B H34E 0.98 . ?
C34B H34F 0.98 . ?
C35B H35D 0.98 . ?
C35B H35E 0.98 . ?
C35B H35F 0.98 . ?
C36B C37B 1.525(4) . ?
C36B H36C 0.99 . ?
C36B H36D 0.99 . ?
C37B H37D 0.98 . ?
C37B H37E 0.98 . ?
C37B H37F 0.98 . ?
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
C36A Zn1A N1A C1A 175.24(19) . . . . ?
N2A Zn1A N1A C1A -0.6(2) . . . . ?
C36A Zn1A N1A C12A -4.3(2) . . . . ?
N2A Zn1A N1A C12A 179.84(16) . . . . ?
N1A Zn1A N2A C3A 3.6(2) . . . . ?
C36A Zn1A N2A C3A -172.46(19) . . . . ?
N1A Zn1A N2A C24A -173.78(17) . . . . ?
C36A Zn1A N2A C24A 10.2(2) . . . . ?
C12A N1A C1A C2A 177.7(2) . . . . ?
Zn1A N1A C1A C2A -1.8(3) . . . . ?
C12A N1A C1A C8A -1.3(4) . . . . ?
Zn1A N1A C1A C8A 179.20(17) . . . . ?
N1A C1A C2A C3A 2.2(4) . . . . ?
C8A C1A C2A C3A -178.7(3) . . . . ?
C24A N2A C3A C2A 172.9(2) . . . . ?
Zn1A N2A C3A C2A -4.1(3) . . . . ?
C24A N2A C3A C4A -6.2(4) . . . . ?
Zn1A N2A C3A C4A 176.81(18) . . . . ?
C1A C2A C3A N2A 1.1(4) . . . . ?
C1A C2A C3A C4A -179.7(3) . . . . ?
N2A C3A C4A C6A -7.3(4) . . . . ?
C2A C3A C4A C6A 173.6(2) . . . . ?
N2A C3A C4A C5A 114.1(3) . . . . ?
C2A C3A C4A C5A -65.0(3) . . . . ?
N2A C3A C4A C7A -126.9(3) . . . . ?
C2A C3A C4A C7A 54.0(3) . . . . ?
N1A C1A C8A C11A -54.5(3) . . . . ?
C2A C1A C8A C11A 126.5(2) . . . . ?
N1A C1A C8A C9A -174.9(2) . . . . ?
C2A C1A C8A C9A 6.1(3) . . . . ?
N1A C1A C8A C10A 66.5(3) . . . . ?
C2A C1A C8A C10A -112.6(3) . . . . ?
C1A N1A C12A C13A -91.6(3) . . . . ?
Zn1A N1A C12A C13A 88.0(2) . . . . ?
C1A N1A C12A C17A 98.4(3) . . . . ?
Zn1A N1A C12A C17A -82.0(2) . . . . ?
C17A C12A C13A C14A -4.8(4) . . . . ?
N1A C12A C13A C14A -174.7(2) . . . . ?
C17A C12A C13A C21A 171.0(2) . . . . ?
N1A C12A C13A C21A 1.1(4) . . . . ?
C12A C13A C14A C15A 1.4(4) . . . . ?
C21A C13A C14A C15A -174.5(3) . . . . ?
C13A C14A C15A C16A 1.5(4) . . . . ?
C14A C15A C16A C17A -0.9(4) . . . . ?
C15A C16A C17A C12A -2.5(4) . . . . ?
C15A C16A C17A C18A 174.5(3) . . . . ?
C13A C12A C17A C16A 5.4(4) . . . . ?
N1A C12A C17A C16A 175.3(2) . . . . ?
C13A C12A C17A C18A -171.5(2) . . . . ?
N1A C12A C17A C18A -1.6(4) . . . . ?
C16A C17A C18A C20A 48.9(3) . . . . ?
C12A C17A C18A C20A -134.2(3) . . . . ?
C16A C17A C18A C19A -73.1(3) . . . . ?
C12A C17A C18A C19A 103.8(3) . . . . ?
C14A C13A C21A C22A 78.2(3) . . . . ?
C12A C13A C21A C22A -97.6(3) . . . . ?
C14A C13A C21A C23A -44.8(3) . . . . ?
C12A C13A C21A C23A 139.4(3) . . . . ?
C3A N2A C24A C29A -81.5(3) . . . . ?
Zn1A N2A C24A C29A 95.8(2) . . . . ?
C3A N2A C24A C25A 104.6(3) . . . . ?
Zn1A N2A C24A C25A -78.1(3) . . . . ?
C29A C24A C25A C26A 5.7(4) . . . . ?
N2A C24A C25A C26A 179.4(2) . . . . ?
C29A C24A C25A C33A -173.9(3) . . . . ?
N2A C24A C25A C33A -0.2(4) . . . . ?
C24A C25A C26A C27A -2.9(5) . . . . ?
C33A C25A C26A C27A 176.7(3) . . . . ?
C25A C26A C27A C28A -0.7(5) . . . . ?
C26A C27A C28A C29A 1.5(5) . . . . ?
C27A C28A C29A C24A 1.2(5) . . . . ?
C27A C28A C29A C30A -178.3(3) . . . . ?
C25A C24A C29A C28A -4.8(4) . . . . ?
N2A C24A C29A C28A -178.6(3) . . . . ?
C25A C24A C29A C30A 174.6(3) . . . . ?
N2A C24A C29A C30A 0.9(4) . . . . ?
C28A C29A C30A C32A 79.4(4) . . . . ?
C24A C29A C30A C32A -100.1(3) . . . . ?
C28A C29A C30A C31A -44.8(4) . . . . ?
C24A C29A C30A C31A 135.7(3) . . . . ?
C26A C25A C33A C34A 72.2(4) . . . . ?
C24A C25A C33A C34A -108.2(3) . . . . ?
C26A C25A C33A C35A -50.7(4) . . . . ?
C24A C25A C33A C35A 128.8(3) . . . . ?
N1A Zn1A C36A C37A 143.83(19) . . . . ?
N2A Zn1A C36A C37A -41.5(3) . . . . ?
N2B Zn1B N1B C1B -1.0(2) . . . . ?
C36B Zn1B N1B C1B 176.74(19) . . . . ?
N2B Zn1B N1B C12B 173.01(16) . . . . ?
C36B Zn1B N1B C12B -9.3(2) . . . . ?
C36B Zn1B N2B C3B -176.56(19) . . . . ?
N1B Zn1B N2B C3B 1.1(2) . . . . ?
C36B Zn1B N2B C24B 0.1(2) . . . . ?
N1B Zn1B N2B C24B 177.77(16) . . . . ?
C12B N1B C1B C2B -172.7(2) . . . . ?
Zn1B N1B C1B C2B 0.0(3) . . . . ?
C12B N1B C1B C8B 9.9(4) . . . . ?
Zn1B N1B C1B C8B -177.40(17) . . . . ?
N1B C1B C2B C3B 1.4(4) . . . . ?
C8B C1B C2B C3B 179.1(3) . . . . ?
C24B N2B C3B C2B -176.4(2) . . . . ?
Zn1B N2B C3B C2B -0.4(3) . . . . ?
C24B N2B C3B C4B 3.6(4) . . . . ?
Zn1B N2B C3B C4B 179.64(18) . . . . ?
C1B C2B C3B N2B -1.2(4) . . . . ?
C1B C2B C3B C4B 178.8(3) . . . . ?
N2B C3B C4B C7B 1.9(4) . . . . ?
C2B C3B C4B C7B -178.1(2) . . . . ?
N2B C3B C4B C6B -118.5(3) . . . . ?
C2B C3B C4B C6B 61.5(3) . . . . ?
N2B C3B C4B C5B 122.8(3) . . . . ?
C2B C3B C4B C5B -57.2(3) . . . . ?
N1B C1B C8B C9B -123.0(3) . . . . ?
C2B C1B C8B C9B 59.4(3) . . . . ?
N1B C1B C8B C11B -1.3(4) . . . . ?
C2B C1B C8B C11B -178.9(2) . . . . ?
N1B C1B C8B C10B 118.6(3) . . . . ?
C2B C1B C8B C10B -58.9(3) . . . . ?
C1B N1B C12B C17B -109.9(3) . . . . ?
Zn1B N1B C12B C17B 76.5(2) . . . . ?
C1B N1B C12B C13B 79.6(3) . . . . ?
Zn1B N1B C12B C13B -94.0(2) . . . . ?
C17B C12B C13B C14B 3.1(4) . . . . ?
N1B C12B C13B C14B 173.4(2) . . . . ?
C17B C12B C13B C21B -175.0(2) . . . . ?
N1B C12B C13B C21B -4.7(4) . . . . ?
C12B C13B C14B C15B -0.9(4) . . . . ?
C21B C13B C14B C15B 177.2(3) . . . . ?
C13B C14B C15B C16B -1.0(4) . . . . ?
C14B C15B C16B C17B 0.7(4) . . . . ?
C15B C16B C17B C12B 1.4(4) . . . . ?
C15B C16B C17B C18B -177.9(3) . . . . ?
C13B C12B C17B C16B -3.3(4) . . . . ?
N1B C12B C17B C16B -173.7(2) . . . . ?
C13B C12B C17B C18B 176.0(2) . . . . ?
N1B C12B C17B C18B 5.6(4) . . . . ?
C16B C17B C18B C20B -81.8(3) . . . . ?
C12B C17B C18B C20B 98.9(3) . . . . ?
C16B C17B C18B C19B 42.2(4) . . . . ?
C12B C17B C18B C19B -137.1(3) . . . . ?
C14B C13B C21B C22B -89.4(3) . . . . ?
C12B C13B C21B C22B 88.7(3) . . . . ?
C14B C13B C21B C23B 34.8(4) . . . . ?
C12B C13B C21B C23B -147.2(3) . . . . ?
C3B N2B C24B C29B 90.0(3) . . . . ?
Zn1B N2B C24B C29B -86.4(2) . . . . ?
C3B N2B C24B C25B -98.1(3) . . . . ?
Zn1B N2B C24B C25B 85.4(2) . . . . ?
C29B C24B C25B C26B -1.6(4) . . . . ?
N2B C24B C25B C26B -173.3(2) . . . . ?
C29B C24B C25B C33B 176.0(2) . . . . ?
N2B C24B C25B C33B 4.3(4) . . . . ?
C24B C25B C26B C27B 0.1(4) . . . . ?
C33B C25B C26B C27B -177.6(2) . . . . ?
C25B C26B C27B C28B 1.2(4) . . . . ?
C26B C27B C28B C29B -1.0(4) . . . . ?
C27B C28B C29B C24B -0.4(4) . . . . ?
C27B C28B C29B C30B 178.1(3) . . . . ?
C25B C24B C29B C28B 1.8(4) . . . . ?
N2B C24B C29B C28B 173.5(2) . . . . ?
C25B C24B C29B C30B -176.8(2) . . . . ?
N2B C24B C29B C30B -5.1(4) . . . . ?
C28B C29B C30B C31B 45.8(4) . . . . ?
C24B C29B C30B C31B -135.7(3) . . . . ?
C28B C29B C30B C32B -76.9(3) . . . . ?
C24B C29B C30B C32B 101.6(3) . . . . ?
C26B C25B C33B C35B 64.8(3) . . . . ?
C24B C25B C33B C35B -112.7(3) . . . . ?
C26B C25B C33B C34B -58.8(3) . . . . ?
C24B C25B C33B C34B 123.7(3) . . . . ?
N2B Zn1B C36B C37B -134.5(2) . . . . ?
N1B Zn1B C36B C37B 48.5(3) . . . . ?
