#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:47:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179306 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/03/4320378.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_4320378
loop_
_publ_author_name
'James A. Johnson'
'Marilyn M. Olmstead'
'Alan M. Stolzenberg'
'Alan L. Balch'
_publ_section_title
;
 Ring-Opening and Meso Substitution from the Reaction of Cyanide Ion with
 Zinc Verdohemes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5585
_journal_page_last               5595
_journal_paper_doi               10.1021/ic0103300
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C79 H90 N14 O4 Zn2'
_chemical_formula_weight         1430.40
_chemical_name_common            m-H2O-{(ZnII(OEB-10,15,19-(CN)3)}2oacetone
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3553(11)
_cell_length_b                   15.1750(7)
_cell_length_c                   20.8893(10)
_cell_measurement_reflns_used    4691
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      62.5
_cell_measurement_theta_min      5.61
_cell_volume                     7340.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            103346
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.9006
_exptl_absorpt_correction_T_min  0.7783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         11801
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                7405
_reflns_number_total             11801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0103300_1.cif
_cod_data_source_block           mn1029
_cod_database_code               4320378
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.506218(8) 0.423663(13) 0.839932(10) 0.01686(6) Uani 1 1 d . . .
O1 O 0.60736(6) 0.56825(9) 0.80479(6) 0.0232(3) Uani 1 1 d . . .
O2 O 0.5000 0.50874(12) 0.7500 0.0180(4) Uani 1 2 d SD . .
H2 H 0.4706(7) 0.5394(13) 0.7422(11) 0.033(7) Uiso 1 1 d D . .
N1 N 0.59191(6) 0.42353(10) 0.83298(7) 0.0174(3) Uani 1 1 d . . .
N2 N 0.50597(6) 0.29157(10) 0.83825(7) 0.0177(3) Uani 1 1 d . . .
N3 N 0.41938(6) 0.42306(10) 0.83574(8) 0.0205(3) Uani 1 1 d . . .
N4 N 0.50695(7) 0.51696(10) 0.90943(7) 0.0212(3) Uani 1 1 d . . .
N5 N 0.32725(9) 0.15357(15) 0.76023(11) 0.0473(6) Uani 1 1 d . . .
N6 N 0.35255(11) 0.71890(16) 0.84885(15) 0.0699(8) Uani 1 1 d . . .
N7 N 0.63374(8) 0.43499(14) 0.99352(9) 0.0374(5) Uani 1 1 d . . .
C1 C 0.62626(8) 0.49709(12) 0.82734(9) 0.0194(4) Uani 1 1 d . . .
C2 C 0.68790(8) 0.47436(14) 0.85050(10) 0.0249(4) Uani 1 1 d . . .
C3 C 0.68891(8) 0.38827(15) 0.86553(11) 0.0275(4) Uani 1 1 d . C .
C4 C 0.62795(7) 0.35701(13) 0.85430(9) 0.0198(4) Uani 1 1 d . . .
C5 C 0.61048(8) 0.27065(13) 0.86235(10) 0.0218(4) Uani 1 1 d . . .
H5 H 0.6397 0.2290 0.8768 0.026 Uiso 1 1 calc R . .
C6 C 0.55335(8) 0.23961(12) 0.85090(9) 0.0192(4) Uani 1 1 d . . .
C7 C 0.53652(8) 0.14647(12) 0.84826(10) 0.0228(4) Uani 1 1 d . . .
C8 C 0.47861(9) 0.14357(12) 0.83193(10) 0.0233(4) Uani 1 1 d . . .
C9 C 0.45889(8) 0.23635(12) 0.82525(9) 0.0207(4) Uani 1 1 d . . .
C10 C 0.40247(8) 0.26816(13) 0.80889(9) 0.0231(4) Uani 1 1 d . . .
C11 C 0.38264(8) 0.35714(14) 0.81471(10) 0.0239(4) Uani 1 1 d . . .
C12 C 0.32345(8) 0.39078(16) 0.80452(11) 0.0327(5) Uani 1 1 d . . .
C13 C 0.32646(9) 0.47873(16) 0.81926(11) 0.0318(5) Uani 1 1 d . . .
C14 C 0.38714(8) 0.49839(14) 0.84050(10) 0.0254(4) Uani 1 1 d . . .
C15 C 0.41211(9) 0.57579(14) 0.86787(10) 0.0275(4) Uani 1 1 d . . .
C16 C 0.46805(9) 0.58601(13) 0.90418(10) 0.0258(4) Uani 1 1 d . . .
C17 C 0.49162(11) 0.65856(14) 0.94422(10) 0.0341(5) Uani 1 1 d . . .
C18 C 0.54536(11) 0.63098(14) 0.97328(10) 0.0330(5) Uani 1 1 d . . .
C19 C 0.55244(9) 0.54411(14) 0.95117(9) 0.0253(4) Uani 1 1 d . . .
C20 C 0.59836(9) 0.48440(15) 0.97312(9) 0.0285(5) Uani 1 1 d . . .
C21 C 0.73457(10) 0.54251(17) 0.85667(12) 0.0413(6) Uani 1 1 d . . .
H21A H 0.7238 0.5908 0.8256 0.050 Uiso 1 1 calc R . .
H21B H 0.7710 0.5159 0.8464 0.050 Uiso 1 1 calc R . .
C22 C 0.74373(18) 0.5797(3) 0.92539(15) 0.0970(16) Uani 1 1 d . . .
H22A H 0.7080 0.6078 0.9350 0.146 Uiso 1 1 calc R . .
H22B H 0.7749 0.6233 0.9290 0.146 Uiso 1 1 calc R . .
H22C H 0.7541 0.5317 0.9561 0.146 Uiso 1 1 calc R . .
C23 C 0.73837(10) 0.32918(18) 0.89001(16) 0.0544(8) Uani 1 1 d . . .
H23A H 0.7730 0.3537 0.8769 0.065 Uiso 0.50 1 d P A 1
H23B H 0.7325 0.2734 0.8655 0.065 Uiso 0.50 1 d P B 1
C24A C 0.7503(2) 0.3078(4) 0.9533(2) 0.0425(12) Uani 0.50 1 d P C 1
H24A H 0.7588 0.3615 0.9788 0.064 Uiso 0.50 1 calc PR C 1
H24B H 0.7838 0.2684 0.9594 0.064 Uiso 0.50 1 calc PR C 1
H24C H 0.7168 0.2781 0.9674 0.064 Uiso 0.50 1 calc PR C 1
H23C H 0.7494 0.2962 0.8527 0.051 Uiso 0.50 1 d P D 2
H23D H 0.7253 0.2850 0.9178 0.051 Uiso 0.50 1 d P E 2
C24B C 0.7927(2) 0.3731(4) 0.9241(4) 0.070(2) Uani 0.50 1 d P C 2
H24D H 0.7821 0.4136 0.9572 0.105 Uiso 0.50 1 calc PR C 2
H24E H 0.8118 0.4061 0.8925 0.105 Uiso 0.50 1 calc PR C 2
H24F H 0.8190 0.3279 0.9444 0.105 Uiso 0.50 1 calc PR C 2
C25 C 0.57786(9) 0.07080(13) 0.86253(11) 0.0320(5) Uani 1 1 d . . .
H25A H 0.6144 0.0847 0.8454 0.038 Uiso 1 1 calc R . .
H25B H 0.5612 0.0175 0.8400 0.038 Uiso 1 1 calc R . .
C26 C 0.59092(12) 0.05124(18) 0.93450(13) 0.0482(7) Uani 1 1 d . . .
H26A H 0.6055 0.1047 0.9574 0.072 Uiso 1 1 calc R . .
H26B H 0.6201 0.0046 0.9415 0.072 Uiso 1 1 calc R . .
H26C H 0.5555 0.0318 0.9509 0.072 Uiso 1 1 calc R . .
C27 C 0.44251(10) 0.06102(14) 0.82942(12) 0.0360(5) Uani 1 1 d . . .
H27A H 0.4679 0.0090 0.8277 0.043 Uiso 1 1 calc R . .
H27B H 0.4145 0.0614 0.7895 0.043 Uiso 1 1 calc R . .
C28 C 0.40985(11) 0.05315(16) 0.88793(13) 0.0439(6) Uani 1 1 d . . .
H28A H 0.4374 0.0531 0.9275 0.066 Uiso 1 1 calc R . .
H28B H 0.3877 -0.0019 0.8851 0.066 Uiso 1 1 calc R . .
H28C H 0.3834 0.1032 0.8887 0.066 Uiso 1 1 calc R . .
C29 C 0.36024(9) 0.20412(15) 0.78305(10) 0.0303(5) Uani 1 1 d . . .
C30 C 0.26805(9) 0.34049(19) 0.78572(16) 0.0545(8) Uani 1 1 d . . .
H30A H 0.2744 0.2954 0.7531 0.065 Uiso 1 1 calc R . .
H30B H 0.2380 0.3816 0.7657 0.065 Uiso 1 1 calc R . .
C31 C 0.24650(12) 0.2955(2) 0.84329(19) 0.0716(11) Uani 1 1 d . . .
H31A H 0.2756 0.2534 0.8625 0.107 Uiso 1 1 calc R . .
H31B H 0.2104 0.2642 0.8288 0.107 Uiso 1 1 calc R . .
H31C H 0.2396 0.3399 0.8755 0.107 Uiso 1 1 calc R . .
C32 C 0.27563(10) 0.54021(19) 0.81649(12) 0.0428(6) Uani 1 1 d . . .
H32A H 0.2437 0.5164 0.7856 0.051 Uiso 1 1 calc R . .
H32B H 0.2867 0.5981 0.7999 0.051 Uiso 1 1 calc R . .
C33 C 0.25388(10) 0.55391(18) 0.88224(12) 0.0433(6) Uani 1 1 d . . .
H33A H 0.2412 0.4973 0.8981 0.065 Uiso 1 1 calc R . .
H33B H 0.2214 0.5953 0.8773 0.065 Uiso 1 1 calc R . .
H33C H 0.2852 0.5778 0.9132 0.065 Uiso 1 1 calc R . .
C34 C 0.37788(11) 0.65494(16) 0.85893(13) 0.0431(6) Uani 1 1 d . . .
C35 C 0.46341(14) 0.74394(15) 0.96025(12) 0.0510(7) Uani 1 1 d . . .
H35A H 0.4793 0.7617 1.0046 0.061 Uiso 1 1 calc R . .
H35B H 0.4215 0.7335 0.9598 0.061 Uiso 1 1 calc R . .
C36 C 0.47158(16) 0.82027(16) 0.91430(15) 0.0659(10) Uani 1 1 d . . .
H36A H 0.5129 0.8331 0.9157 0.099 Uiso 1 1 calc R . .
H36B H 0.4516 0.8727 0.9276 0.099 Uiso 1 1 calc R . .
H36C H 0.4555 0.8039 0.8702 0.099 Uiso 1 1 calc R . .
C37 C 0.58873(13) 0.67966(17) 1.01960(12) 0.0504(7) Uani 1 1 d . . .
H37A H 0.6156 0.6367 1.0431 0.060 Uiso 1 1 calc R . .
H37B H 0.5684 0.7105 1.0517 0.060 Uiso 1 1 calc R . .
C38 C 0.62353(17) 0.7470(2) 0.98587(17) 0.0883(13) Uani 1 1 d . . .
H38A H 0.6400 0.7182 0.9505 0.133 Uiso 1 1 calc R . .
H38B H 0.6547 0.7708 1.0170 0.133 Uiso 1 1 calc R . .
H38C H 0.5981 0.7951 0.9686 0.133 Uiso 1 1 calc R . .
O3 O 0.5000 0.89204(18) 0.7500 0.0582(8) Uani 1 2 d S . .
C39 C 0.5229(3) 0.8162(3) 0.7618(3) 0.064(2) Uani 0.50 1 d P . .
C40 C 0.5000 0.7358(2) 0.7500 0.0743(16) Uani 1 2 d S . .
H40A H 0.4601 0.7400 0.7323 0.111 Uiso 0.50 1 d P . .
H40B H 0.5207 0.7048 0.7197 0.111 Uiso 0.50 1 d P . .
H40C H 0.5030 0.7018 0.7895 0.111 Uiso 0.50 1 d P . .
C41 C 0.5854(4) 0.8113(9) 0.7884(4) 0.162(6) Uani 0.50 1 d P . .
H41A H 0.6008 0.8621 0.7978 0.243 Uiso 0.50 1 d P . .
H41B H 0.5858 0.7718 0.8281 0.243 Uiso 0.50 1 d P . .
H41C H 0.6036 0.7747 0.7583 0.243 Uiso 0.50 1 d P . .
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'
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
N2 Zn1 N3 89.66(6) . . ?
N2 Zn1 N1 89.91(6) . . ?
N3 Zn1 N1 173.45(6) . . ?
N2 Zn1 N4 135.31(6) . . ?
N3 Zn1 N4 87.08(7) . . ?
N1 Zn1 N4 97.80(6) . . ?
N2 Zn1 O2 123.70(6) . . ?
N3 Zn1 O2 90.63(4) . . ?
N1 Zn1 O2 84.18(4) . . ?
N4 Zn1 O2 100.92(6) . . ?
Zn1 O2 Zn1 110.62(8) 2_656 . ?
Zn1 O2 H2 101.2(16) 2_656 . ?
Zn1 O2 H2 116.5(17) . . ?
C4 N1 C1 106.64(15) . . ?
C4 N1 Zn1 123.76(12) . . ?
C1 N1 Zn1 126.34(12) . . ?
C6 N2 C9 107.10(15) . . ?
C6 N2 Zn1 125.27(12) . . ?
C9 N2 Zn1 127.62(12) . . ?
C11 N3 C14 107.88(16) . . ?
C11 N3 Zn1 127.47(13) . . ?
C14 N3 Zn1 123.22(13) . . ?
C19 N4 C16 105.92(17) . . ?
C19 N4 Zn1 127.54(14) . . ?
C16 N4 Zn1 121.92(13) . . ?
O1 C1 N1 123.57(17) . . ?
O1 C1 C2 127.20(17) . . ?
N1 C1 C2 109.21(16) . . ?
C3 C2 C21 131.43(19) . . ?
C3 C2 C1 106.65(16) . . ?
C21 C2 C1 121.84(19) . . ?
C2 C3 C4 106.58(17) . . ?
C2 C3 C23 130.63(19) . . ?
C4 C3 C23 122.79(19) . . ?
N1 C4 C5 124.35(16) . . ?
N1 C4 C3 110.81(16) . . ?
C5 C4 C3 124.80(17) . . ?
C4 C5 C6 125.63(17) . . ?
C4 C5 H5 117.2 . . ?
C6 C5 H5 117.2 . . ?
N2 C6 C5 124.79(17) . . ?
N2 C6 C7 110.19(15) . . ?
C5 C6 C7 124.98(17) . . ?
C8 C7 C6 107.18(17) . . ?
C8 C7 C25 128.33(18) . . ?
C6 C7 C25 124.48(17) . . ?
C7 C8 C9 106.34(16) . . ?
C7 C8 C27 124.93(19) . . ?
C9 C8 C27 128.36(18) . . ?
N2 C9 C10 122.52(17) . . ?
N2 C9 C8 109.15(16) . . ?
C10 C9 C8 128.33(17) . . ?
C9 C10 C11 127.24(17) . . ?
C9 C10 C29 115.79(19) . . ?
C11 C10 C29 116.97(17) . . ?
N3 C11 C10 121.60(16) . . ?
N3 C11 C12 109.66(19) . . ?
C10 C11 C12 128.61(19) . . ?
C13 C12 C11 106.70(19) . . ?
C13 C12 C30 124.7(2) . . ?
C11 C12 C30 128.5(2) . . ?
C12 C13 C14 106.68(18) . . ?
C12 C13 C32 125.3(2) . . ?
C14 C13 C32 127.9(2) . . ?
N3 C14 C15 121.50(18) . . ?
N3 C14 C13 109.04(19) . . ?
C15 C14 C13 129.20(19) . . ?
C14 C15 C16 127.61(18) . . ?
C14 C15 C34 116.8(2) . . ?
C16 C15 C34 115.5(2) . . ?
N4 C16 C15 120.36(18) . . ?
N4 C16 C17 109.53(19) . . ?
C15 C16 C17 129.86(19) . . ?
C18 C17 C16 106.14(18) . . ?
C18 C17 C35 123.9(2) . . ?
C16 C17 C35 129.5(2) . . ?
C17 C18 C19 106.05(19) . . ?
C17 C18 C37 129.1(2) . . ?
C19 C18 C37 124.9(2) . . ?
N4 C19 C18 112.36(19) . . ?
N4 C19 C20 120.51(18) . . ?
C18 C19 C20 126.84(19) . . ?
N7 C20 C19 176.3(2) . . ?
C2 C21 C22 110.3(2) . . ?
C2 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C2 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24A C23 C3 121.8(3) . . ?
C24A C23 C24B 66.2(4) . . ?
C3 C23 C24B 117.1(3) . . ?
C24A C23 H23A 107.2 . . ?
C3 C23 H23A 108.1 . . ?
C24B C23 H23A 44.3 . . ?
C24A C23 H23B 107.3 . . ?
C3 C23 H23B 106.6 . . ?
C24B C23 H23B 131.8 . . ?
H23A C23 H23B 104.5 . . ?
C24A C23 H23C 127.4 . . ?
C3 C23 H23C 107.6 . . ?
C24B C23 H23C 107.6 . . ?
H23A C23 H23C 69.9 . . ?
H23B C23 H23C 36.1 . . ?
C24A C23 H23D 44.4 . . ?
C3 C23 H23D 109.3 . . ?
C24B C23 H23D 109.5 . . ?
H23A C23 H23D 141.8 . . ?
H23B C23 H23D 71.5 . . ?
H23C C23 H23D 105.0 . . ?
C23 C24A H24A 109.5 . . ?
C23 C24A H24B 109.5 . . ?
C23 C24A H24C 109.5 . . ?
C23 C24A H23D 45.3 . . ?
H24A C24A H23D 142.3 . . ?
H24B C24A H23D 106.3 . . ?
H24C C24A H23D 68.4 . . ?
C23 C24B H23A 38.8 . . ?
C23 C24B H24D 109.5 . . ?
C23 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C7 C25 C26 112.64(19) . . ?
C7 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C7 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 111.89(19) . . ?
C8 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C8 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C10 177.4(2) . . ?
C12 C30 C31 112.4(2) . . ?
C12 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C12 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C32 C33 113.55(19) . . ?
C13 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C13 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 C15 175.9(3) . . ?
C17 C35 C36 114.6(2) . . ?
C17 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
C17 C35 H35B 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C18 C37 C38 112.7(2) . . ?
C18 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C18 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 O3 C39 51.8(6) 2_656 . ?
C39 C39 O3 64.1(3) 2_656 . ?
C39 C39 C40 65.4(3) 2_656 . ?
O3 C39 C40 129.4(6) . . ?
C39 C39 C41 175.0(8) 2_656 . ?
O3 C39 C41 118.7(7) . . ?
C40 C39 C41 111.7(7) . . ?
C39 C40 C39 49.3(6) . 2_656 ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40A 61.5 2_656 . ?
C39 C40 H40B 109.9 . . ?
C39 C40 H40B 123.0 2_656 . ?
H40A C40 H40B 108.9 . . ?
C39 C40 H40C 110.2 . . ?
C39 C40 H40C 128.5 2_656 . ?
H40A C40 H40C 108.9 . . ?
H40B C40 H40C 108.2 . . ?
C39 C41 H41A 113.4 . . ?
C39 C41 H41B 103.7 . . ?
H41A C41 H41B 112.3 . . ?
C39 C41 H41C 105.9 . . ?
H41A C41 H41C 116.9 . . ?
H41B C41 H41C 103.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.0048(15) . ?
Zn1 N3 2.0186(15) . ?
Zn1 N1 2.0254(14) . ?
Zn1 N4 2.0263(16) . ?
Zn1 O2 2.2685(11) . ?
O1 C1 1.236(2) . ?
O2 Zn1 2.2685(11) 2_656 ?
O2 H2 0.828(9) . ?
N1 C4 1.352(2) . ?
N1 C1 1.389(2) . ?
N2 C6 1.356(2) . ?
N2 C9 1.381(2) . ?
N3 C11 1.353(2) . ?
N3 C14 1.379(2) . ?
N4 C19 1.348(2) . ?
N4 C16 1.382(2) . ?
N5 C29 1.146(3) . ?
N6 C34 1.142(3) . ?
N7 C20 1.155(3) . ?
C1 C2 1.498(3) . ?
C2 C3 1.343(3) . ?
C2 C21 1.496(3) . ?
C3 C4 1.490(2) . ?
C3 C23 1.499(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.406(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(3) . ?
C7 C8 1.352(3) . ?
C7 C25 1.505(3) . ?
C8 C9 1.482(3) . ?
C8 C27 1.507(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.438(3) . ?
C10 C29 1.439(3) . ?
C11 C12 1.463(3) . ?
C12 C13 1.369(3) . ?
C12 C30 1.509(3) . ?
C13 C14 1.460(3) . ?
C13 C32 1.505(3) . ?
C14 C15 1.400(3) . ?
C15 C16 1.431(3) . ?
C15 C34 1.442(3) . ?
C16 C17 1.447(3) . ?
C17 C18 1.386(3) . ?
C17 C35 1.511(3) . ?
C18 C19 1.414(3) . ?
C18 C37 1.501(3) . ?
C19 C20 1.433(3) . ?
C21 C22 1.531(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24A 1.354(5) . ?
C23 C24B 1.524(6) . ?
C23 H23A 0.9619 . ?
C23 H23B 0.9890 . ?
C23 H23C 0.9890 . ?
C23 H23D 0.9622 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24A H23D 0.9477 . ?
C24B H23A 1.0718 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C26 1.524(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.527(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.524(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.539(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.532(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.533(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O3 C39 1.280(6) 2_656 ?
O3 C39 1.280(6) . ?
C39 C39 1.119(14) 2_656 ?
C39 C40 1.342(6) . ?
C39 C41 1.494(10) . ?
C40 C39 1.342(6) 2_656 ?
C40 H40A 0.9589 . ?
C40 H40B 0.9673 . ?
C40 H40C 0.9682 . ?
C41 H41A 0.8621 . ?
C41 H41B 1.0220 . ?
C41 H41C 0.9766 . ?
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
O2 H2 O1 0.829(9) 2.011(14) 2.7677(15) 152(2) 2_656
