#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/08/2210844.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210844
loop_
_publ_author_name
'Sun, Ya-Guang'
'Ren, Ling'
'Gao, En-Jun'
'Liu, Xia'
'Wang, Chuan-Sheng'
_publ_section_title
;Bis(1,10-phenanthroline-κ²N,N')(2-phenethylmalonato-κ²O,O')zinc(II)
 octahydrate
;
_journal_coeditor_code           YM2012
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2578
_journal_page_last               m2580
_journal_paper_doi               10.1107/S1600536806035987
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C11 H11 O4) (C12 H8 N2)], 8H2 O'
_chemical_formula_moiety         'C35 H42 N4 O12 Zn'
_chemical_formula_sum            'C35 H42 N4 O12 Zn'
_chemical_formula_weight         776.10
_chemical_name_systematic
;
Bis(1,10-phenanthroline-κ²N,N')(phenethylmalonate-κ²O,O')zinc(II)
octahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.395(4)
_cell_angle_beta                 83.852(4)
_cell_angle_gamma                71.694(4)
_cell_formula_units_Z            2
_cell_length_a                   10.493(2)
_cell_length_b                   13.144(3)
_cell_length_c                   14.214(3)
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.45
_cell_volume                     1807.8(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9290
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.8308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.411
_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_parameters     517
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0395
_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)+(0.0311P)²+0.4083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                4663
_reflns_number_total             6343
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ym2012.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210844
_cod_database_fobs_code          2210844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.79734(3) 0.82591(3) 0.74476(2) 0.03081(11) Uani d . 1
O O1 0.73488(18) 0.71028(15) 0.70181(12) 0.0340(4) Uani d . 1
O O2 0.5691(2) 0.63508(18) 0.73630(15) 0.0512(6) Uani d . 1
O O3 0.71529(19) 0.78877(15) 0.88250(13) 0.0374(5) Uani d . 1
O O4 0.5835(2) 0.70673(19) 0.98276(16) 0.0583(6) Uani d . 1
N N1 0.6145(2) 0.95847(18) 0.70335(16) 0.0343(5) Uani d . 1
N N2 0.8393(2) 0.89342(18) 0.59301(16) 0.0341(5) Uani d . 1
N N3 0.8871(2) 0.93180(18) 0.79661(16) 0.0351(6) Uani d . 1
N N4 1.0026(2) 0.72488(18) 0.77147(16) 0.0335(5) Uani d . 1
C C1 0.6668(3) 0.6548(2) 0.75976(19) 0.0312(6) Uani d . 1
C C2 0.7120(3) 0.6125(2) 0.86400(18) 0.0300(6) Uani d . 1
H H2 0.8105 0.5888 0.8616 0.036 Uiso calc R 1
C C3 0.6657(3) 0.7096(2) 0.91472(19) 0.0327(6) Uani d . 1
C C4 0.6672(3) 0.5151(2) 0.9185(2) 0.0412(7) Uani d . 1
H H4A 0.5699 0.5380 0.9246 0.049 Uiso calc R 1
H H4B 0.7013 0.4931 0.9833 0.049 Uiso calc R 1
C C5 0.7125(3) 0.4158(2) 0.8718(2) 0.0514(9) Uani d . 1
H H5A 0.6892 0.3551 0.9158 0.062 Uiso calc R 1
H H5B 0.6633 0.4329 0.8132 0.062 Uiso calc R 1
C C6 0.8616(3) 0.3796(2) 0.8464(2) 0.0443(8) Uani d . 1
C C7 0.9067(4) 0.3775(3) 0.7526(3) 0.0630(10) Uani d . 1
H H7 0.8449 0.3993 0.7040 0.076 Uiso calc R 1
C C8 1.0431(5) 0.3432(3) 0.7290(3) 0.0813(13) Uani d . 1
H H8 1.0720 0.3417 0.6650 0.098 Uiso calc R 1
C C9 1.1341(5) 0.3121(3) 0.7990(4) 0.0809(13) Uani d . 1
H H9 1.2254 0.2890 0.7830 0.097 Uiso calc R 1
C C10 1.0918(4) 0.3145(3) 0.8930(3) 0.0773(12) Uani d . 1
H H10 1.1542 0.2938 0.9411 0.093 Uiso calc R 1
C C11 0.9561(4) 0.3479(3) 0.9162(3) 0.0615(10) Uani d . 1
H H11 0.9278 0.3491 0.9804 0.074 Uiso calc R 1
C C12 0.5036(3) 0.9872(2) 0.7571(2) 0.0413(7) Uani d . 1
H H12 0.5013 0.9489 0.8209 0.050 Uiso calc R 1
C C13 0.3906(3) 1.0720(3) 0.7227(3) 0.0502(8) Uani d . 1
H H13 0.3150 1.0903 0.7631 0.060 Uiso calc R 1
C C14 0.3915(3) 1.1280(2) 0.6293(3) 0.0499(8) Uani d . 1
H H14 0.3162 1.1846 0.6053 0.060 Uiso calc R 1
C C15 0.5062(3) 1.1002(2) 0.5694(2) 0.0406(7) Uani d . 1
C C16 0.5150(4) 1.1522(3) 0.4703(3) 0.0515(9) Uani d . 1
H H16 0.4417 1.2086 0.4427 0.062 Uiso calc R 1
C C17 0.6268(4) 1.1213(3) 0.4161(2) 0.0548(9) Uani d . 1
H H17 0.6305 1.1583 0.3519 0.066 Uiso calc R 1
C C18 0.7412(3) 1.0327(3) 0.4545(2) 0.0440(8) Uani d . 1
C C19 0.8579(4) 0.9930(3) 0.3999(2) 0.0575(10) Uani d . 1
H H19 0.8650 1.0257 0.3348 0.069 Uiso calc R 1
C C20 0.9607(4) 0.9072(3) 0.4411(2) 0.0564(9) Uani d . 1
H H20 1.0383 0.8808 0.4050 0.068 Uiso calc R 1
C C21 0.9478(3) 0.8591(3) 0.5390(2) 0.0441(8) Uani d . 1
H H21 1.0187 0.8006 0.5672 0.053 Uiso calc R 1
C C22 0.7362(3) 0.9792(2) 0.55167(19) 0.0334(6) Uani d . 1
C C23 0.6164(3) 1.0133(2) 0.6105(2) 0.0327(6) Uani d . 1
C C24 0.8312(3) 1.0342(2) 0.8058(2) 0.0493(8) Uani d . 1
H H24 0.7444 1.0704 0.7847 0.059 Uiso calc R 1
C C25 0.8970(4) 1.0907(3) 0.8460(3) 0.0613(10) Uani d . 1
H H25 0.8542 1.1627 0.8517 0.074 Uiso calc R 1
C C26 1.0243(4) 1.0390(3) 0.8764(2) 0.0582(10) Uani d . 1
H H26 1.0690 1.0754 0.9036 0.070 Uiso calc R 1
C C27 1.0882(3) 0.9310(3) 0.8667(2) 0.0446(8) Uani d . 1
C C28 1.2243(4) 0.8718(3) 0.8922(2) 0.0572(10) Uani d . 1
H H28 1.2724 0.9038 0.9214 0.069 Uiso calc R 1
C C29 1.2835(3) 0.7717(3) 0.8747(2) 0.0558(9) Uani d . 1
H H29 1.3726 0.7361 0.8907 0.067 Uiso calc R 1
C C30 1.2126(3) 0.7185(3) 0.8320(2) 0.0411(7) Uani d . 1
C C31 1.2705(3) 0.6143(3) 0.8108(2) 0.0507(9) Uani d . 1
H H31 1.3605 0.5769 0.8228 0.061 Uiso calc R 1
C C32 1.1947(3) 0.5686(3) 0.7729(2) 0.0503(8) Uani d . 1
H H32 1.2318 0.4993 0.7592 0.060 Uiso calc R 1
C C33 1.0608(3) 0.6260(2) 0.7547(2) 0.0413(7) Uani d . 1
H H33 1.0098 0.5929 0.7295 0.050 Uiso calc R 1
C C34 1.0772(3) 0.7720(2) 0.80993(18) 0.0315(6) Uani d . 1
C C35 1.0153(3) 0.8803(2) 0.82577(19) 0.0339(7) Uani d . 1
O O5 0.8558(3) 0.6397(2) 0.53408(19) 0.0690(7) Uani d D 1
H H5C 0.811(4) 0.664(3) 0.585(2) 0.103 Uiso d D 1
H H5D 0.841(4) 0.582(3) 0.530(3) 0.103 Uiso d D 1
O O6 0.6274(3) 0.5828(2) 0.4043(2) 0.0817(8) Uani d D 1
H H6A 0.716(2) 0.560(4) 0.423(3) 0.123 Uiso d D 1
H H6B 0.583(4) 0.592(4) 0.462(2) 0.123 Uiso d D 1
O O7 0.4794(3) 0.5975(2) 0.57810(18) 0.0724(8) Uani d D 1
H H7A 0.510(4) 0.612(3) 0.628(2) 0.109 Uiso d D 1
H H7B 0.469(4) 0.532(2) 0.596(3) 0.109 Uiso d D 1
O O8 0.2644(3) 0.7247(3) 0.4433(2) 0.0892(9) Uani d D 1
H H8A 0.307(4) 0.726(4) 0.3862(19) 0.134 Uiso d D 1
H H8B 0.319(4) 0.693(4) 0.489(2) 0.134 Uiso d D 1
O O9 0.8652(3) 0.4338(2) 0.4871(2) 0.0805(8) Uani d D 1
H H9A 0.955(2) 0.408(3) 0.480(3) 0.121 Uiso d D 1
H H9B 0.839(4) 0.372(3) 0.505(3) 0.121 Uiso d D 1
O O10 0.4286(3) 0.7204(3) 0.2764(2) 0.1035(11) Uani d D 1
H H10A 0.502(4) 0.662(3) 0.299(3) 0.155 Uiso d D 1
H H10B 0.455(5) 0.751(4) 0.217(2) 0.155 Uiso d D 1
O O11 0.4782(3) 0.8489(2) 0.09762(18) 0.0760(8) Uani d D 1
H H11A 0.509(4) 0.799(3) 0.064(3) 0.114 Uiso d D 1
H H11B 0.419(4) 0.906(2) 0.072(3) 0.114 Uiso d D 1
O O12 0.6841(3) 0.9426(2) 0.00459(19) 0.0669(7) Uani d D 1
H H12A 0.709(4) 0.899(3) -0.036(2) 0.100 Uiso d D 1
H H12B 0.621(3) 0.923(3) 0.044(2) 0.100 Uiso d D 1
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_publ_flag
O1 Zn1 O3 91.19(7) y
O1 Zn1 N4 96.33(8) y
O3 Zn1 N4 98.65(8) y
O1 Zn1 N1 94.45(8) y
O3 Zn1 N1 90.08(8) y
N4 Zn1 N1 165.96(8) y
O1 Zn1 N2 89.32(8) y
O3 Zn1 N2 166.85(8) y
N4 Zn1 N2 94.36(8) y
N1 Zn1 N2 76.77(8) y
O1 Zn1 N3 172.67(8) y
O3 Zn1 N3 88.51(8) y
N4 Zn1 N3 76.49(9) y
N1 Zn1 N3 92.88(9) y
N2 Zn1 N3 92.64(8) y
C1 O1 Zn1 121.06(16) ?
C3 O3 Zn1 125.51(17) ?
C12 N1 C23 118.2(2) ?
C12 N1 Zn1 127.6(2) ?
C23 N1 Zn1 114.19(18) ?
C21 N2 C22 118.5(3) ?
C21 N2 Zn1 128.1(2) ?
C22 N2 Zn1 113.29(18) ?
C24 N3 C35 118.1(3) ?
C24 N3 Zn1 128.4(2) ?
C35 N3 Zn1 113.36(17) ?
C33 N4 C34 118.1(2) ?
C33 N4 Zn1 127.74(19) ?
C34 N4 Zn1 114.17(18) ?
O2 C1 O1 124.1(3) ?
O2 C1 C2 119.5(2) ?
O1 C1 C2 116.4(2) ?
C4 C2 C1 114.1(2) ?
C4 C2 C3 112.8(2) ?
C1 C2 C3 107.7(2) ?
C4 C2 H2 107.3 ?
C1 C2 H2 107.3 ?
C3 C2 H2 107.3 ?
O4 C3 O3 124.3(3) ?
O4 C3 C2 118.4(3) ?
O3 C3 C2 117.3(2) ?
C2 C4 C5 114.9(2) ?
C2 C4 H4A 108.5 ?
C5 C4 H4A 108.5 ?
C2 C4 H4B 108.5 ?
C5 C4 H4B 108.5 ?
H4A C4 H4B 107.5 ?
C6 C5 C4 114.2(3) ?
C6 C5 H5A 108.7 ?
C4 C5 H5A 108.7 ?
C6 C5 H5B 108.7 ?
C4 C5 H5B 108.7 ?
H5A C5 H5B 107.6 ?
C7 C6 C11 117.8(3) ?
C7 C6 C5 120.7(3) ?
C11 C6 C5 121.5(3) ?
C6 C7 C8 121.0(4) ?
C6 C7 H7 119.5 ?
C8 C7 H7 119.5 ?
C9 C8 C7 120.1(4) ?
C9 C8 H8 119.9 ?
C7 C8 H8 119.9 ?
C8 C9 C10 120.0(4) ?
C8 C9 H9 120.0 ?
C10 C9 H9 120.0 ?
C9 C10 C11 119.6(4) ?
C9 C10 H10 120.2 ?
C11 C10 H10 120.2 ?
C6 C11 C10 121.4(4) ?
C6 C11 H11 119.3 ?
C10 C11 H11 119.3 ?
N1 C12 C13 123.0(3) ?
N1 C12 H12 118.5 ?
C13 C12 H12 118.5 ?
C14 C13 C12 119.3(3) ?
C14 C13 H13 120.3 ?
C12 C13 H13 120.3 ?
C13 C14 C15 119.8(3) ?
C13 C14 H14 120.1 ?
C15 C14 H14 120.1 ?
C14 C15 C23 117.0(3) ?
C14 C15 C16 123.7(3) ?
C23 C15 C16 119.3(3) ?
C17 C16 C15 121.1(3) ?
C17 C16 H16 119.4 ?
C15 C16 H16 119.4 ?
C16 C17 C18 121.6(3) ?
C16 C17 H17 119.2 ?
C18 C17 H17 119.2 ?
C22 C18 C19 116.9(3) ?
C22 C18 C17 118.9(3) ?
C19 C18 C17 124.1(3) ?
C20 C19 C18 120.5(3) ?
C20 C19 H19 119.7 ?
C18 C19 H19 119.7 ?
C19 C20 C21 118.8(3) ?
C19 C20 H20 120.6 ?
C21 C20 H20 120.6 ?
N2 C21 C20 122.7(3) ?
N2 C21 H21 118.6 ?
C20 C21 H21 118.6 ?
N2 C22 C18 122.5(3) ?
N2 C22 C23 118.0(2) ?
C18 C22 C23 119.5(3) ?
N1 C23 C15 122.7(3) ?
N1 C23 C22 117.8(2) ?
C15 C23 C22 119.5(3) ?
N3 C24 C25 122.8(3) ?
N3 C24 H24 118.6 ?
C25 C24 H24 118.6 ?
C26 C25 C24 119.1(3) ?
C26 C25 H25 120.4 ?
C24 C25 H25 120.4 ?
C25 C26 C27 120.0(3) ?
C25 C26 H26 120.0 ?
C27 C26 H26 120.0 ?
C26 C27 C35 117.3(3) ?
C26 C27 C28 124.0(3) ?
C35 C27 C28 118.7(3) ?
C29 C28 C27 121.4(3) ?
C29 C28 H28 119.3 ?
C27 C28 H28 119.3 ?
C28 C29 C30 121.2(3) ?
C28 C29 H29 119.4 ?
C30 C29 H29 119.4 ?
C31 C30 C34 117.5(3) ?
C31 C30 C29 123.5(3) ?
C34 C30 C29 119.0(3) ?
C32 C31 C30 119.5(3) ?
C32 C31 H31 120.2 ?
C30 C31 H31 120.2 ?
C31 C32 C33 119.5(3) ?
C31 C32 H32 120.2 ?
C33 C32 H32 120.2 ?
N4 C33 C32 123.2(3) ?
N4 C33 H33 118.4 ?
C32 C33 H33 118.4 ?
N4 C34 C30 122.1(3) ?
N4 C34 C35 118.2(2) ?
C30 C34 C35 119.7(3) ?
N3 C35 C27 122.6(3) ?
N3 C35 C34 117.4(2) ?
C27 C35 C34 119.9(3) ?
H5C O5 H5D 111(3) ?
H6A O6 H6B 101(3) ?
H7A O7 H7B 108(3) ?
H8A O8 H8B 111(3) ?
H9A O9 H9B 104(3) ?
H10A O10 H10B 105(3) ?
H11A O11 H11B 116(3) ?
H12A O12 H12B 107(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 2.0639(18) y
Zn1 O3 2.0654(19) y
Zn1 N4 2.165(2) y
Zn1 N1 2.173(2) y
Zn1 N2 2.185(2) y
Zn1 N3 2.196(2) y
O1 C1 1.280(3) y
O2 C1 1.229(3) y
O3 C3 1.276(3) y
O4 C3 1.227(3) y
N1 C12 1.323(3) ?
N1 C23 1.348(3) ?
N2 C21 1.321(3) ?
N2 C22 1.358(3) ?
N3 C24 1.321(4) ?
N3 C35 1.363(3) ?
N4 C33 1.317(3) ?
N4 C34 1.361(3) ?
C1 C2 1.525(4) ?
C2 C4 1.515(4) ?
C2 C3 1.534(4) ?
C2 H2 0.9800 ?
C4 C5 1.523(4) ?
C4 H4A 0.9700 ?
C4 H4B 0.9700 ?
C5 C6 1.515(4) ?
C5 H5A 0.9700 ?
C5 H5B 0.9700 ?
C6 C7 1.371(4) ?
C6 C11 1.378(4) ?
C7 C8 1.388(5) ?
C7 H7 0.9300 ?
C8 C9 1.355(6) ?
C8 H8 0.9300 ?
C9 C10 1.368(6) ?
C9 H9 0.9300 ?
C10 C11 1.381(5) ?
C10 H10 0.9300 ?
C11 H11 0.9300 ?
C12 C13 1.387(4) ?
C12 H12 0.9300 ?
C13 C14 1.359(4) ?
C13 H13 0.9300 ?
C14 C15 1.399(4) ?
C14 H14 0.9300 ?
C15 C23 1.409(4) ?
C15 C16 1.420(4) ?
C16 C17 1.338(5) ?
C16 H16 0.9300 ?
C17 C18 1.435(5) ?
C17 H17 0.9300 ?
C18 C22 1.398(4) ?
C18 C19 1.400(5) ?
C19 C20 1.356(5) ?
C19 H19 0.9300 ?
C20 C21 1.397(4) ?
C20 H20 0.9300 ?
C21 H21 0.9300 ?
C22 C23 1.441(4) ?
C24 C25 1.400(5) ?
C24 H24 0.9300 ?
C25 C26 1.360(5) ?
C25 H25 0.9300 ?
C26 C27 1.399(5) ?
C26 H26 0.9300 ?
C27 C35 1.402(4) ?
C27 C28 1.434(5) ?
C28 C29 1.336(5) ?
C28 H28 0.9300 ?
C29 C30 1.428(4) ?
C29 H29 0.9300 ?
C30 C31 1.403(4) ?
C30 C34 1.405(4) ?
C31 C32 1.352(4) ?
C31 H31 0.9300 ?
C32 C33 1.389(4) ?
C32 H32 0.9300 ?
C33 H33 0.9300 ?
C34 C35 1.428(4) ?
O5 H5C 0.89(2) ?
O5 H5D 0.84(2) ?
O6 H6A 0.93(2) ?
O6 H6B 0.91(3) ?
O7 H7A 0.89(2) ?
O7 H7B 0.88(2) ?
O8 H8A 0.88(2) ?
O8 H8B 0.85(2) ?
O9 H9A 0.90(2) ?
O9 H9B 0.91(2) ?
O10 H10A 0.92(3) ?
O10 H10B 0.90(3) ?
O11 H11A 0.87(2) ?
O11 H11B 0.84(2) ?
O12 H12A 0.88(2) ?
O12 H12B 0.88(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O12 H12B O11 . 0.88(2) 2.03(3) 2.869(4) 160(3) y
O12 H12A O3 1_554 0.88(2) 2.03(3) 2.885(3) 163(3) y
O11 H11B O12 2_675 0.84(2) 2.05(3) 2.871(4) 165(5) y
O11 H11A O4 1_554 0.87(2) 1.81(2) 2.671(3) 173(4) y
O10 H10B O11 . 0.90(3) 1.92(3) 2.798(4) 166(5) y
O10 H10A O6 . 0.92(3) 1.97(3) 2.798(4) 149(5) y
O9 H9B O8 2_666 0.91(2) 1.89(2) 2.774(4) 162(4) y
O9 H9A O5 2_766 0.90(2) 1.89(2) 2.787(4) 178(4) y
O8 H8B O7 . 0.85(2) 2.10(3) 2.933(4) 167(4) y
O8 H8A O10 . 0.88(2) 1.91(3) 2.780(4) 169(4) y
O7 H7B O6 2_666 0.88(2) 2.06(3) 2.875(4) 153(4) y
O7 H7A O2 . 0.89(2) 1.84(2) 2.730(3) 176(4) y
O6 H6B O7 . 0.91(3) 1.88(3) 2.787(4) 172(4) y
O6 H6A O9 . 0.93(2) 2.00(3) 2.814(4) 145(4) y
O5 H5D O9 . 0.84(2) 2.11(2) 2.907(4) 160(4) y
O5 H5C O1 . 0.89(2) 1.91(2) 2.794(3) 174(4) y
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
O3 Zn1 O1 C1 2.3(2)
N4 Zn1 O1 C1 101.2(2)
N1 Zn1 O1 C1 -87.8(2)
N2 Zn1 O1 C1 -164.5(2)
N3 Zn1 O1 C1 89.9(6)
O1 Zn1 O3 C3 7.5(2)
N4 Zn1 O3 C3 -89.0(2)
N1 Zn1 O3 C3 102.0(2)
N2 Zn1 O3 C3 99.7(4)
N3 Zn1 O3 C3 -165.1(2)
O1 Zn1 N1 C12 89.4(2)
O3 Zn1 N1 C12 -1.8(2)
N4 Zn1 N1 C12 -130.6(3)
N2 Zn1 N1 C12 177.6(2)
N3 Zn1 N1 C12 -90.3(2)
O1 Zn1 N1 C23 -87.99(18)
O3 Zn1 N1 C23 -179.19(18)
N4 Zn1 N1 C23 52.1(4)
N2 Zn1 N1 C23 0.26(17)
N3 Zn1 N1 C23 92.30(18)
O1 Zn1 N2 C21 -83.2(2)
O3 Zn1 N2 C21 -175.5(3)
N4 Zn1 N2 C21 13.1(2)
N1 Zn1 N2 C21 -177.9(2)
N3 Zn1 N2 C21 89.8(2)
O1 Zn1 N2 C22 94.77(18)
O3 Zn1 N2 C22 2.4(5)
N4 Zn1 N2 C22 -168.94(18)
N1 Zn1 N2 C22 0.04(18)
N3 Zn1 N2 C22 -92.29(18)
O1 Zn1 N3 C24 -170.9(5)
O3 Zn1 N3 C24 -83.1(2)
N4 Zn1 N3 C24 177.6(3)
N1 Zn1 N3 C24 6.9(3)
N2 Zn1 N3 C24 83.8(3)
O1 Zn1 N3 C35 6.4(7)
O3 Zn1 N3 C35 94.10(18)
N4 Zn1 N3 C35 -5.16(17)
N1 Zn1 N3 C35 -175.89(18)
N2 Zn1 N3 C35 -99.01(18)
O1 Zn1 N4 C33 5.1(2)
O3 Zn1 N4 C33 97.3(2)
N1 Zn1 N4 C33 -134.8(3)
N2 Zn1 N4 C33 -84.7(2)
N3 Zn1 N4 C33 -176.3(2)
O1 Zn1 N4 C34 -175.03(18)
O3 Zn1 N4 C34 -82.85(18)
N1 Zn1 N4 C34 45.0(4)
N2 Zn1 N4 C34 95.17(18)
N3 Zn1 N4 C34 3.50(17)
Zn1 O1 C1 O2 137.5(2)
Zn1 O1 C1 C2 -42.1(3)
O2 C1 C2 C4 22.5(4)
O1 C1 C2 C4 -157.8(2)
O2 C1 C2 C3 -103.6(3)
O1 C1 C2 C3 76.0(3)
Zn1 O3 C3 O4 -157.1(2)
Zn1 O3 C3 C2 22.6(3)
C4 C2 C3 O4 -10.7(4)
C1 C2 C3 O4 116.2(3)
C4 C2 C3 O3 169.6(2)
C1 C2 C3 O3 -63.5(3)
C1 C2 C4 C5 57.4(3)
C3 C2 C4 C5 -179.1(2)
C2 C4 C5 C6 51.1(4)
C4 C5 C6 C7 -120.2(3)
C4 C5 C6 C11 59.8(4)
C11 C6 C7 C8 0.8(5)
C5 C6 C7 C8 -179.3(3)
C6 C7 C8 C9 -0.5(6)
C7 C8 C9 C10 -0.2(6)
C8 C9 C10 C11 0.6(6)
C7 C6 C11 C10 -0.3(5)
C5 C6 C11 C10 179.7(3)
C9 C10 C11 C6 -0.4(6)
C23 N1 C12 C13 -1.1(4)
Zn1 N1 C12 C13 -178.3(2)
N1 C12 C13 C14 0.9(5)
C12 C13 C14 C15 -0.4(5)
C13 C14 C15 C23 0.2(4)
C13 C14 C15 C16 178.3(3)
C14 C15 C16 C17 -179.2(3)
C23 C15 C16 C17 -1.2(4)
C15 C16 C17 C18 1.8(5)
C16 C17 C18 C22 -1.5(5)
C16 C17 C18 C19 176.4(3)
C22 C18 C19 C20 -0.7(5)
C17 C18 C19 C20 -178.6(3)
C18 C19 C20 C21 0.1(5)
C22 N2 C21 C20 -0.2(4)
Zn1 N2 C21 C20 177.6(2)
C19 C20 C21 N2 0.4(5)
C21 N2 C22 C18 -0.4(4)
Zn1 N2 C22 C18 -178.6(2)
C21 N2 C22 C23 177.8(2)
Zn1 N2 C22 C23 -0.3(3)
C19 C18 C22 N2 0.8(4)
C17 C18 C22 N2 178.9(3)
C19 C18 C22 C23 -177.4(3)
C17 C18 C22 C23 0.7(4)
C12 N1 C23 C15 0.8(4)
Zn1 N1 C23 C15 178.5(2)
C12 N1 C23 C22 -178.2(2)
Zn1 N1 C23 C22 -0.5(3)
C14 C15 C23 N1 -0.4(4)
C16 C15 C23 N1 -178.6(2)
C14 C15 C23 C22 178.5(2)
C16 C15 C23 C22 0.4(4)
N2 C22 C23 N1 0.6(4)
C18 C22 C23 N1 178.9(2)
N2 C22 C23 C15 -178.4(2)
C18 C22 C23 C15 -0.2(4)
C35 N3 C24 C25 -1.4(4)
Zn1 N3 C24 C25 175.7(2)
N3 C24 C25 C26 0.5(5)
C24 C25 C26 C27 0.5(5)
C25 C26 C27 C35 -0.4(5)
C25 C26 C27 C28 176.7(3)
C26 C27 C28 C29 -174.9(3)
C35 C27 C28 C29 2.2(5)
C27 C28 C29 C30 -1.4(5)
C28 C29 C30 C31 179.0(3)
C28 C29 C30 C34 -1.3(5)
C34 C30 C31 C32 -1.6(4)
C29 C30 C31 C32 178.0(3)
C30 C31 C32 C33 0.6(5)
C34 N4 C33 C32 -1.1(4)
Zn1 N4 C33 C32 178.8(2)
C31 C32 C33 N4 0.8(5)
C33 N4 C34 C30 -0.1(4)
Zn1 N4 C34 C30 -180.0(2)
C33 N4 C34 C35 178.4(2)
Zn1 N4 C34 C35 -1.5(3)
C31 C30 C34 N4 1.4(4)
C29 C30 C34 N4 -178.3(3)
C31 C30 C34 C35 -177.0(3)
C29 C30 C34 C35 3.3(4)
C24 N3 C35 C27 1.4(4)
Zn1 N3 C35 C27 -176.1(2)
C24 N3 C35 C34 -176.3(2)
Zn1 N3 C35 C34 6.2(3)
C26 C27 C35 N3 -0.5(4)
C28 C27 C35 N3 -177.8(3)
C26 C27 C35 C34 177.1(3)
C28 C27 C35 C34 -0.2(4)
N4 C34 C35 N3 -3.3(4)
C30 C34 C35 N3 175.3(2)
N4 C34 C35 C27 179.0(2)
C30 C34 C35 C27 -2.5(4)
