#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:26:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180339 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/08/7200877.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_7200877
loop_
_publ_author_name
'Jana, Satyasankar'
'Cormack, Peter A. G.'
'Kennedy, Alan R.'
'Sherrington, David C.'
_publ_section_title
;
 Synthesis of main chain chiral methacrylate copolymers via chirality
 transfer from polymerizable chiral metal complexes
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3427
_journal_paper_doi               10.1039/b823205a
_journal_volume                  19
_journal_year                    2009
_chemical_formula_sum            'C13 H24 N2 O5 Zn'
_chemical_formula_weight         353.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 106.848(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.5904(6)
_cell_length_b                   8.5393(3)
_cell_length_c                   22.3795(6)
_cell_measurement_reflns_used    4113
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3400.23(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD'
_diffrn_radiation_monochromator  'confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22356
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.042(17)
_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     380
_refine_ls_number_reflns         7574
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+4.3150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                5674
_reflns_number_total             7574
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b823205a.txt
_cod_data_source_block           shersot2
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7200877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, 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
Zn1 Zn 0.68115(3) 0.51653(5) 0.54249(2) 0.02710(18) Uani 1 1 d . . .
Zn2 Zn 0.81604(3) 0.75289(5) 0.95440(2) 0.02631(17) Uani 1 1 d . . .
O1 O 0.76623(18) 0.3822(5) 0.58466(16) 0.0385(9) Uani 1 1 d . A .
O2 O 0.7880(2) 0.5427(7) 0.66500(18) 0.0640(14) Uani 1 1 d . A .
O3 O 0.64394(18) 0.3930(5) 0.46633(15) 0.0326(9) Uani 1 1 d . . .
O4 O 0.54921(19) 0.5625(5) 0.44801(16) 0.0388(10) Uani 1 1 d . . .
O5 O 0.72968(17) 0.8809(5) 0.90865(15) 0.0347(9) Uani 1 1 d . B .
O6 O 0.7017(2) 0.6862(6) 0.84022(18) 0.0487(12) Uani 1 1 d . B .
O7 O 0.84854(16) 0.8841(4) 1.02914(14) 0.0294(8) Uani 1 1 d . . .
O8 O 0.94979(19) 0.7346(5) 1.05973(16) 0.0407(9) Uani 1 1 d . . .
O1S O 0.8461(2) 0.7091(5) 0.77144(16) 0.0528(12) Uani 1 1 d . . .
H1S H 0.8196 0.6422 0.7474 0.079 Uiso 1 1 calc R . .
O2S O 0.6431(2) 0.5183(6) 0.73191(15) 0.0491(10) Uani 1 1 d . . .
H2S H 0.6551 0.5800 0.7624 0.074 Uiso 1 1 calc R . .
N1 N 0.70459(19) 0.7443(7) 0.52725(17) 0.0294(10) Uani 1 1 d . . .
H1N H 0.7524 0.7705 0.5509 0.035 Uiso 1 1 calc R . .
H2N H 0.7008 0.7604 0.4858 0.035 Uiso 1 1 calc R . .
N2 N 0.6177(2) 0.5979(5) 0.59559(18) 0.0241(10) Uani 1 1 d . . .
H3N H 0.5673 0.5853 0.5754 0.029 Uiso 1 1 calc R . .
H4N H 0.6290 0.5462 0.6332 0.029 Uiso 1 1 calc R . .
N3 N 0.8883(2) 0.6692(6) 0.90973(18) 0.0280(10) Uani 1 1 d . . .
H5N H 0.8682 0.6787 0.8672 0.034 Uiso 1 1 calc R . .
H6N H 0.9331 0.7229 0.9218 0.034 Uiso 1 1 calc R . .
N4 N 0.79480(19) 0.5264(6) 0.97274(16) 0.0271(10) Uani 1 1 d . . .
H7N H 0.8183 0.5018 1.0138 0.032 Uiso 1 1 calc R . .
H8N H 0.7440 0.5099 0.9647 0.032 Uiso 1 1 calc R . .
C1 C 0.6481(2) 0.8379(6) 0.5460(2) 0.0285(10) Uani 1 1 d . . .
H1 H 0.5994 0.8287 0.5123 0.034 Uiso 1 1 calc R . .
C2 C 0.6682(3) 1.0103(10) 0.5544(3) 0.0397(14) Uani 1 1 d . . .
H2A H 0.6692 1.0546 0.5138 0.048 Uiso 1 1 calc R . .
H2B H 0.7192 1.0212 0.5839 0.048 Uiso 1 1 calc R . .
C3 C 0.6127(3) 1.1039(8) 0.5790(3) 0.0502(16) Uani 1 1 d . . .
H3A H 0.6316 1.2122 0.5884 0.060 Uiso 1 1 calc R . .
H3B H 0.5637 1.1092 0.5463 0.060 Uiso 1 1 calc R . .
C4 C 0.6017(3) 1.0305(6) 0.6376(3) 0.0492(13) Uani 1 1 d . . .
H4A H 0.6490 1.0379 0.6720 0.059 Uiso 1 1 calc R . .
H4B H 0.5623 1.0887 0.6501 0.059 Uiso 1 1 calc R . .
C5 C 0.5789(3) 0.8606(7) 0.6264(3) 0.0422(15) Uani 1 1 d . . .
H5A H 0.5296 0.8540 0.5941 0.051 Uiso 1 1 calc R . .
H5B H 0.5733 0.8145 0.6654 0.051 Uiso 1 1 calc R . .
C6 C 0.6372(2) 0.7673(5) 0.60502(19) 0.0286(9) Uani 1 1 d . . .
H6 H 0.6861 0.7752 0.6385 0.034 Uiso 1 1 calc R . .
C7 C 0.8031(3) 0.4226(9) 0.6399(3) 0.0431(16) Uani 1 1 d D . .
C10 C 0.5809(3) 0.4479(8) 0.4327(2) 0.0329(14) Uani 1 1 d . . .
C11 C 0.5438(3) 0.3725(8) 0.3706(2) 0.0498(15) Uani 1 1 d . . .
H11 H 0.4981 0.4161 0.3452 0.060 Uiso 1 1 calc R . .
C12 C 0.5704(3) 0.2539(9) 0.3505(3) 0.0678(17) Uani 1 1 d . . .
H12A H 0.6160 0.2081 0.3750 0.081 Uiso 1 1 calc R . .
H12B H 0.5448 0.2107 0.3109 0.081 Uiso 1 1 calc R . .
C13 C 0.8997(2) 0.5032(6) 0.92783(19) 0.0294(9) Uani 1 1 d . . .
H13 H 0.9358 0.4980 0.9707 0.035 Uiso 1 1 calc R . .
C14 C 0.9330(3) 0.4110(7) 0.8841(3) 0.0461(16) Uani 1 1 d . . .
H14A H 0.9823 0.4563 0.8850 0.055 Uiso 1 1 calc R . .
H14B H 0.8994 0.4198 0.8409 0.055 Uiso 1 1 calc R . .
C15 C 0.9431(3) 0.2383(7) 0.9026(3) 0.0557(14) Uani 1 1 d . . .
H15A H 0.9625 0.1806 0.8721 0.067 Uiso 1 1 calc R . .
H15B H 0.9803 0.2284 0.9442 0.067 Uiso 1 1 calc R . .
C16 C 0.8687(3) 0.1669(9) 0.9044(3) 0.0538(17) Uani 1 1 d . . .
H16A H 0.8768 0.0569 0.9187 0.065 Uiso 1 1 calc R . .
H16B H 0.8330 0.1671 0.8618 0.065 Uiso 1 1 calc R . .
C17 C 0.8351(3) 0.2592(9) 0.9484(2) 0.0399(14) Uani 1 1 d . . .
H17A H 0.7856 0.2142 0.9471 0.048 Uiso 1 1 calc R . .
H17B H 0.8684 0.2498 0.9916 0.048 Uiso 1 1 calc R . .
C18 C 0.8256(2) 0.4310(6) 0.9302(2) 0.0299(11) Uani 1 1 d . . .
H18 H 0.7894 0.4377 0.8874 0.036 Uiso 1 1 calc R . .
C19 C 0.6899(3) 0.8185(8) 0.8586(3) 0.0396(16) Uani 1 1 d D . .
C22 C 0.9093(3) 0.8397(7) 1.0693(2) 0.0269(11) Uani 1 1 d . . .
C1S C 0.8137(4) 0.8606(10) 0.7559(3) 0.066(2) Uani 1 1 d . . .
H1S1 H 0.8376 0.9346 0.7893 0.099 Uiso 1 1 calc R . .
H1S2 H 0.7597 0.8556 0.7513 0.099 Uiso 1 1 calc R . .
H1S3 H 0.8216 0.8958 0.7166 0.099 Uiso 1 1 calc R . .
C23 C 0.9266(3) 0.9251(7) 1.1299(2) 0.0386(12) Uani 1 1 d . . .
H23 H 0.8960 1.0116 1.1334 0.046 Uiso 1 1 calc R . .
C24 C 0.9828(3) 0.8854(7) 1.1788(2) 0.0522(14) Uani 1 1 d . . .
H24A H 1.0141 0.7993 1.1762 0.063 Uiso 1 1 calc R . .
H24B H 0.9919 0.9430 1.2166 0.063 Uiso 1 1 calc R . .
C2S C 0.6827(4) 0.3770(9) 0.7481(3) 0.0651(19) Uani 1 1 d . . .
H2S1 H 0.7368 0.3977 0.7594 0.098 Uiso 1 1 calc R . .
H2S2 H 0.6687 0.3051 0.7125 0.098 Uiso 1 1 calc R . .
H2S3 H 0.6701 0.3297 0.7837 0.098 Uiso 1 1 calc R . .
C8 C 0.8606(7) 0.3387(17) 0.6865(7) 0.059(4) Uiso 0.50 1 d P A 1
H8 H 0.8835 0.3810 0.7268 0.070 Uiso 0.50 1 calc PR A 1
C9 C 0.8786(8) 0.2053(17) 0.6703(6) 0.064(4) Uiso 0.50 1 d P A 1
H9A H 0.8546 0.1661 0.6297 0.077 Uiso 0.50 1 calc PR A 1
H9B H 0.9160 0.1446 0.6988 0.077 Uiso 0.50 1 calc PR A 1
C20 C 0.6223(5) 0.8855(14) 0.8162(5) 0.036(3) Uiso 0.50 1 d PD B 1
H20 H 0.5917 0.8280 0.7818 0.043 Uiso 0.50 1 calc PR B 1
C21 C 0.6057(6) 1.0291(14) 0.8278(5) 0.040(2) Uiso 0.50 1 d P B 1
H21A H 0.6372 1.0839 0.8625 0.048 Uiso 0.50 1 calc PR B 1
H21B H 0.5621 1.0784 0.8016 0.048 Uiso 0.50 1 calc PR B 1
C8A C 0.8673(7) 0.3034(16) 0.6631(7) 0.059(4) Uiso 0.50 1 d PD A 2
H8A H 0.8718 0.2206 0.6361 0.071 Uiso 0.50 1 calc PR A 2
C9A C 0.9160(8) 0.3118(18) 0.7189(6) 0.079(4) Uiso 0.50 1 d P A 2
H9A1 H 0.9124 0.3938 0.7466 0.095 Uiso 0.50 1 calc PR A 2
H9A2 H 0.9549 0.2360 0.7316 0.095 Uiso 0.50 1 calc PR A 2
C20A C 0.6244(6) 0.9334(16) 0.8296(6) 0.042(3) Uiso 0.50 1 d PD B 2
H20A H 0.6267 1.0392 0.8432 0.050 Uiso 0.50 1 calc PR B 2
C21A C 0.5635(6) 0.8796(16) 0.7845(5) 0.060(3) Uiso 0.50 1 d P B 2
H21C H 0.5617 0.7736 0.7713 0.072 Uiso 0.50 1 calc PR B 2
H21D H 0.5228 0.9481 0.7662 0.072 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O3 Zn1 O1 97.83(16) . . ?
O3 Zn1 N2 125.33(14) . . ?
O1 Zn1 N2 116.40(15) . . ?
O3 Zn1 N1 114.03(15) . . ?
O1 Zn1 N1 117.14(15) . . ?
N2 Zn1 N1 87.71(17) . . ?
O7 Zn2 O5 97.48(15) . . ?
O7 Zn2 N3 122.67(15) . . ?
O5 Zn2 N3 119.84(16) . . ?
O7 Zn2 N4 113.61(15) . . ?
O5 Zn2 N4 117.08(15) . . ?
N3 Zn2 N4 87.68(17) . . ?
C7 O1 Zn1 116.1(4) . . ?
C10 O3 Zn1 110.3(4) . . ?
C19 O5 Zn2 114.0(4) . . ?
C22 O7 Zn2 114.9(3) . . ?
C1S O1S H1S 109.5 . . ?
C2S O2S H2S 109.5 . . ?
C1 N1 Zn1 105.3(3) . . ?
C1 N1 H1N 110.7 . . ?
Zn1 N1 H1N 110.7 . . ?
C1 N1 H2N 110.7 . . ?
Zn1 N1 H2N 110.7 . . ?
H1N N1 H2N 108.8 . . ?
C6 N2 Zn1 104.9(3) . . ?
C6 N2 H3N 110.8 . . ?
Zn1 N2 H3N 110.8 . . ?
C6 N2 H4N 110.8 . . ?
Zn1 N2 H4N 110.8 . . ?
H3N N2 H4N 108.8 . . ?
C13 N3 Zn2 105.5(3) . . ?
C13 N3 H5N 110.6 . . ?
Zn2 N3 H5N 110.6 . . ?
C13 N3 H6N 110.6 . . ?
Zn2 N3 H6N 110.6 . . ?
H5N N3 H6N 108.8 . . ?
C18 N4 Zn2 105.0(3) . . ?
C18 N4 H7N 110.8 . . ?
Zn2 N4 H7N 110.8 . . ?
C18 N4 H8N 110.8 . . ?
Zn2 N4 H8N 110.8 . . ?
H7N N4 H8N 108.8 . . ?
N1 C1 C2 113.1(5) . . ?
N1 C1 C6 108.6(4) . . ?
C2 C1 C6 111.6(4) . . ?
N1 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
C6 C1 H1 107.8 . . ?
C1 C2 C3 112.7(5) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 111.7(5) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 110.7(5) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 111.2(4) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C1 110.5(3) . . ?
N2 C6 C5 112.6(4) . . ?
C1 C6 C5 110.5(4) . . ?
N2 C6 H6 107.7 . . ?
C1 C6 H6 107.7 . . ?
C5 C6 H6 107.7 . . ?
O2 C7 O1 122.3(6) . . ?
O2 C7 C8 107.4(8) . . ?
O1 C7 C8 129.9(9) . . ?
O2 C7 C8A 130.5(8) . . ?
O1 C7 C8A 107.1(8) . . ?
C8 C7 C8A 24.7(7) . . ?
O4 C10 O3 123.5(5) . . ?
O4 C10 C11 117.7(5) . . ?
O3 C10 C11 118.8(5) . . ?
C12 C11 C10 123.2(6) . . ?
C12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
N3 C13 C14 112.0(4) . . ?
N3 C13 C18 109.8(4) . . ?
C14 C13 C18 110.7(4) . . ?
N3 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C18 C13 H13 108.1 . . ?
C13 C14 C15 111.5(4) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 110.6(5) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 110.8(5) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 111.3(5) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 C17 113.2(4) . . ?
N4 C18 C13 108.6(4) . . ?
C17 C18 C13 111.3(4) . . ?
N4 C18 H18 107.8 . . ?
C17 C18 H18 107.8 . . ?
C13 C18 H18 107.8 . . ?
O6 C19 O5 124.0(5) . . ?
O6 C19 C20 110.1(7) . . ?
O5 C19 C20 125.7(8) . . ?
O6 C19 C20A 129.0(8) . . ?
O5 C19 C20A 106.8(7) . . ?
C20 C19 C20A 18.9(7) . . ?
O8 C22 O7 123.6(5) . . ?
O8 C22 C23 122.3(4) . . ?
O7 C22 C23 114.0(5) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C24 C23 C22 122.6(5) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 H24A 120.0 . . ?
C23 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C9 C8 C7 116.0(13) . . ?
C9 C8 H8 122.0 . . ?
C7 C8 H8 122.0 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
C21 C20 C19 116.6(10) . . ?
C21 C20 H20 121.7 . . ?
C19 C20 H20 121.7 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C9A C8A C7 122.5(13) . . ?
C9A C8A H8A 118.7 . . ?
C7 C8A H8A 118.7 . . ?
C8A C9A H9A1 120.0 . . ?
C8A C9A H9A2 120.0 . . ?
H9A1 C9A H9A2 120.0 . . ?
C21A C20A C19 118.6(12) . . ?
C21A C20A H20A 120.7 . . ?
C19 C20A H20A 120.7 . . ?
C20A C21A H21C 120.0 . . ?
C20A C21A H21D 120.0 . . ?
H21C C21A H21D 120.0 . . ?
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 O3 1.953(3) . ?
Zn1 O1 1.960(3) . ?
Zn1 N2 2.025(4) . ?
Zn1 N1 2.043(6) . ?
Zn2 O7 1.957(3) . ?
Zn2 O5 1.967(3) . ?
Zn2 N3 2.023(4) . ?
Zn2 N4 2.039(5) . ?
O1 C7 1.275(6) . ?
O2 C7 1.240(8) . ?
O3 C10 1.284(6) . ?
O4 C10 1.241(6) . ?
O5 C19 1.268(7) . ?
O6 C19 1.243(7) . ?
O7 C22 1.281(5) . ?
O8 C22 1.229(6) . ?
O1S C1S 1.427(8) . ?
O1S H1S 0.8400 . ?
O2S C2S 1.404(8) . ?
O2S H2S 0.8400 . ?
N1 C1 1.474(6) . ?
N1 H1N 0.9200 . ?
N1 H2N 0.9200 . ?
N2 C6 1.491(6) . ?
N2 H3N 0.9200 . ?
N2 H4N 0.9200 . ?
N3 C13 1.473(7) . ?
N3 H5N 0.9200 . ?
N3 H6N 0.9200 . ?
N4 C18 1.488(6) . ?
N4 H7N 0.9200 . ?
N4 H8N 0.9200 . ?
C1 C2 1.517(9) . ?
C1 C6 1.518(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.527(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.520(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C7 C8 1.448(14) . ?
C7 C8A 1.540(9) . ?
C10 C11 1.505(7) . ?
C11 C12 1.265(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C13 C14 1.521(6) . ?
C13 C18 1.525(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.529(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.529(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.519(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 1.0000 . ?
C19 C20 1.454(8) . ?
C19 C20A 1.552(8) . ?
C22 C23 1.491(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C23 C24 1.320(6) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C8 C9 1.27(2) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C20 C21 1.309(16) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
C8A C9A 1.316(18) . ?
C8A H8A 0.9500 . ?
C9A H9A1 0.9500 . ?
C9A H9A2 0.9500 . ?
C20A C21A 1.359(16) . ?
C20A H20A 0.9500 . ?
C21A H21C 0.9500 . ?
C21A H21D 0.9500 . ?
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
O3 Zn1 O1 C7 -176.0(4) . . . . ?
N2 Zn1 O1 C7 -39.9(5) . . . . ?
N1 Zn1 O1 C7 61.8(4) . . . . ?
O1 Zn1 O3 C10 172.2(3) . . . . ?
N2 Zn1 O3 C10 41.9(4) . . . . ?
N1 Zn1 O3 C10 -63.3(4) . . . . ?
O7 Zn2 O5 C19 -173.2(4) . . . . ?
N3 Zn2 O5 C19 52.1(4) . . . . ?
N4 Zn2 O5 C19 -51.8(4) . . . . ?
O5 Zn2 O7 C22 -175.4(3) . . . . ?
N3 Zn2 O7 C22 -42.5(4) . . . . ?
N4 Zn2 O7 C22 60.6(4) . . . . ?
O3 Zn1 N1 C1 112.2(3) . . . . ?
O1 Zn1 N1 C1 -134.5(3) . . . . ?
N2 Zn1 N1 C1 -15.8(3) . . . . ?
O3 Zn1 N2 C6 -130.2(3) . . . . ?
O1 Zn1 N2 C6 107.2(3) . . . . ?
N1 Zn1 N2 C6 -12.1(3) . . . . ?
O7 Zn2 N3 C13 103.3(3) . . . . ?
O5 Zn2 N3 C13 -133.6(3) . . . . ?
N4 Zn2 N3 C13 -13.4(3) . . . . ?
O7 Zn2 N4 C18 -139.8(2) . . . . ?
O5 Zn2 N4 C18 107.7(3) . . . . ?
N3 Zn2 N4 C18 -14.9(3) . . . . ?
Zn1 N1 C1 C2 164.8(3) . . . . ?
Zn1 N1 C1 C6 40.4(4) . . . . ?
N1 C1 C2 C3 -175.3(4) . . . . ?
C6 C1 C2 C3 -52.5(5) . . . . ?
C1 C2 C3 C4 52.2(6) . . . . ?
C2 C3 C4 C5 -54.4(6) . . . . ?
C3 C4 C5 C6 57.5(6) . . . . ?
Zn1 N2 C6 C1 38.2(4) . . . . ?
Zn1 N2 C6 C5 162.3(3) . . . . ?
N1 C1 C6 N2 -54.7(4) . . . . ?
C2 C1 C6 N2 -179.9(4) . . . . ?
N1 C1 C6 C5 -180.0(4) . . . . ?
C2 C1 C6 C5 54.8(5) . . . . ?
C4 C5 C6 N2 178.1(4) . . . . ?
C4 C5 C6 C1 -57.8(5) . . . . ?
Zn1 O1 C7 O2 -2.5(8) . . . . ?
Zn1 O1 C7 C8 169.8(8) . . . . ?
Zn1 O1 C7 C8A -179.0(6) . . . . ?
Zn1 O3 C10 O4 -0.7(6) . . . . ?
Zn1 O3 C10 C11 177.9(4) . . . . ?
O4 C10 C11 C12 -179.0(6) . . . . ?
O3 C10 C11 C12 2.3(9) . . . . ?
Zn2 N3 C13 C14 162.7(3) . . . . ?
Zn2 N3 C13 C18 39.3(4) . . . . ?
N3 C13 C14 C15 -178.9(4) . . . . ?
C18 C13 C14 C15 -55.9(6) . . . . ?
C13 C14 C15 C16 56.5(6) . . . . ?
C14 C15 C16 C17 -56.0(7) . . . . ?
C15 C16 C17 C18 56.1(7) . . . . ?
Zn2 N4 C18 C17 164.1(3) . . . . ?
Zn2 N4 C18 C13 39.8(4) . . . . ?
C16 C17 C18 N4 -178.5(4) . . . . ?
C16 C17 C18 C13 -55.8(6) . . . . ?
N3 C13 C18 N4 -55.0(5) . . . . ?
C14 C13 C18 N4 -179.2(4) . . . . ?
N3 C13 C18 C17 179.7(4) . . . . ?
C14 C13 C18 C17 55.5(5) . . . . ?
Zn2 O5 C19 O6 2.4(7) . . . . ?
Zn2 O5 C19 C20 179.0(6) . . . . ?
Zn2 O5 C19 C20A 179.1(6) . . . . ?
Zn2 O7 C22 O8 8.1(6) . . . . ?
Zn2 O7 C22 C23 -170.8(3) . . . . ?
O8 C22 C23 C24 -5.7(8) . . . . ?
O7 C22 C23 C24 173.3(5) . . . . ?
O2 C7 C8 C9 174.4(10) . . . . ?
O1 C7 C8 C9 1.2(16) . . . . ?
C8A C7 C8 C9 -25.0(18) . . . . ?
O6 C19 C20 C21 -175.9(8) . . . . ?
O5 C19 C20 C21 7.1(13) . . . . ?
C20A C19 C20 C21 7(2) . . . . ?
O2 C7 C8A C9A 3.8(18) . . . . ?
O1 C7 C8A C9A -180.0(12) . . . . ?
C8 C7 C8A C9A -20.7(16) . . . . ?
O6 C19 C20A C21A 12.6(15) . . . . ?
O5 C19 C20A C21A -163.9(9) . . . . ?
C20 C19 C20A C21A 15.8(18) . . . . ?
