#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:42:26 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240518.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_7240518
loop_
_publ_author_name
'Podjed, Nina'
'Modec, Barbara'
'Alcaide, María M.'
'López-Serrano, Joaquín'
_publ_section_title
;
 From cyclic amines and acetonitrile to amidine zinc(ii) complexes
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              18200
_journal_page_last               18221
_journal_paper_doi               10.1039/D0RA03192E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C25 H23 N3 O4 Zn, C30 H34 N4 O4 Zn'
_chemical_formula_sum            'C55 H57 N7 O8 Zn2'
_chemical_formula_weight         1074.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.855(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2457(4)
_cell_length_b                   35.0251(13)
_cell_length_c                   14.6211(5)
_cell_measurement_reflns_used    8722
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.7350
_cell_measurement_theta_min      3.1670
_cell_volume                     4935.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  20.00   1.00  132.50    --  -14.36 -99.00-150.00   40
  2  ω    -10.00  87.00   1.00  132.50    --   14.52  57.00  90.00   97
  3  ω    -25.00   1.00   1.00  132.50    --   14.52 -37.00-150.00   26
  4  ω     -9.00  47.00   1.00  132.50    --   14.52 -99.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0222213000
_diffrn_orient_matrix_UB_12      0.0181302000
_diffrn_orient_matrix_UB_13      -0.0212112000
_diffrn_orient_matrix_UB_21      -0.0701543000
_diffrn_orient_matrix_UB_22      -0.0056262000
_diffrn_orient_matrix_UB_23      -0.0108496000
_diffrn_orient_matrix_UB_31      0.0012309000
_diffrn_orient_matrix_UB_32      0.0070694000
_diffrn_orient_matrix_UB_33      0.0457326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29571
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.436
_diffrn_reflns_theta_min         2.426
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         13067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9183
_reflns_number_total             13067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra03192e3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240517--7240533.cif.
;
_cod_database_code               7240518
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.746
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.93919(2) 0.72705(2) 0.74555(2) 0.02390(7) Uani 1 1 d . . . . .
Zn2 Zn 0.15375(2) 0.53799(2) 0.18162(2) 0.02340(7) Uani 1 1 d . . . . .
O51 O -0.03031(13) 0.51544(4) 0.09394(9) 0.0238(3) Uani 1 1 d . . . . .
O11 O 1.07271(14) 0.69319(5) 0.71419(9) 0.0268(3) Uani 1 1 d . . . . .
O52 O -0.20239(14) 0.47414(5) 0.07685(10) 0.0301(4) Uani 1 1 d . . . . .
O41 O 0.32549(14) 0.55930(5) 0.28117(10) 0.0326(4) Uani 1 1 d . . . . .
O21 O 0.88797(16) 0.73889(5) 0.86204(10) 0.0351(4) Uani 1 1 d . . . . .
O12 O 1.08407(15) 0.64214(5) 0.62542(10) 0.0363(4) Uani 1 1 d . . . . .
N2 N 1.11576(17) 0.76270(5) 0.82911(11) 0.0237(4) Uani 1 1 d . . . . .
N1 N 0.81384(17) 0.67522(5) 0.70146(11) 0.0218(4) Uani 1 1 d . . . . .
N5 N 0.08482(17) 0.49711(5) 0.28387(11) 0.0241(4) Uani 1 1 d . . . . .
N3 N 0.82922(18) 0.76177(6) 0.63097(12) 0.0239(4) Uani 1 1 d . . . . .
N4 N 0.06469(17) 0.58362(6) 0.25977(11) 0.0254(4) Uani 1 1 d . . . . .
N6 N 0.16034(17) 0.57787(6) 0.06880(12) 0.0243(4) Uani 1 1 d . . . . .
O22 O 0.95434(19) 0.76950(6) 1.00434(11) 0.0516(6) Uani 1 1 d . . . . .
N7 N 0.26671(17) 0.49350(6) 0.13611(13) 0.0236(4) Uani 1 1 d . . . . .
O42 O 0.41455(17) 0.60253(6) 0.39856(12) 0.0522(5) Uani 1 1 d . . . . .
C510 C -0.0955(2) 0.49110(7) 0.12610(14) 0.0241(5) Uani 1 1 d . . . . .
C21 C 1.1079(2) 0.76979(6) 0.91569(14) 0.0244(5) Uani 1 1 d . . . . .
C110 C 1.0228(2) 0.66352(7) 0.66387(13) 0.0244(5) Uani 1 1 d . . . . .
C11 C 0.8734(2) 0.65375(7) 0.65271(13) 0.0224(4) Uani 1 1 d . . . . .
C29 C 1.2319(2) 0.77394(6) 0.80977(14) 0.0232(4) Uani 1 1 d . . . . .
C19 C 0.6821(2) 0.66563(7) 0.69886(13) 0.0227(5) Uani 1 1 d . . . . .
C51 C -0.0380(2) 0.48229(7) 0.23482(14) 0.0245(5) Uani 1 1 d . . . . .
C49 C -0.0678(2) 0.59348(6) 0.25532(13) 0.0232(5) Uani 1 1 d . . . . .
C14 C 0.6100(2) 0.63426(7) 0.64220(14) 0.0250(5) Uani 1 1 d . . . . .
C59 C 0.1403(2) 0.48890(7) 0.38182(14) 0.0289(5) Uani 1 1 d . . . . .
C71 C 0.2664(2) 0.45507(7) 0.17799(14) 0.0246(5) Uani 1 1 d . . . . .
H71A H 0.171142 0.447430 0.166387 0.029 Uiso 1 1 calc R . . . .
H71B H 0.312991 0.456414 0.247800 0.029 Uiso 1 1 calc R . . . .
C28 C 1.2399(2) 0.76789(7) 0.71622(14) 0.0281(5) Uani 1 1 d . . . . .
H28 H 1.167743 0.755806 0.668332 0.034 Uiso 1 1 calc R . . . .
C12 C 0.8073(2) 0.62276(7) 0.59446(14) 0.0282(5) Uani 1 1 d . . . . .
H12 H 0.853076 0.608679 0.560687 0.034 Uiso 1 1 calc R . . . .
C24 C 1.3441(2) 0.79207(6) 0.88227(14) 0.0249(5) Uani 1 1 d . . . . .
C18 C 0.6180(2) 0.68746(7) 0.75286(15) 0.0279(5) Uani 1 1 d . . . . .
H18 H 0.664845 0.707955 0.790137 0.034 Uiso 1 1 calc R . . . .
C210 C 0.9728(2) 0.75863(7) 0.92947(15) 0.0322(5) Uani 1 1 d . . . . .
C41 C 0.1700(2) 0.59761(7) 0.33241(14) 0.0280(5) Uani 1 1 d . . . . .
C22 C 1.2152(2) 0.78716(7) 0.99146(14) 0.0276(5) Uani 1 1 d . . . . .
H22 H 1.205769 0.791530 1.051640 0.033 Uiso 1 1 calc R . . . .
C48 C -0.1834(2) 0.57863(7) 0.17941(14) 0.0275(5) Uani 1 1 d . . . . .
H48 H -0.169599 0.563436 0.131330 0.033 Uiso 1 1 calc R . . . .
C15 C 0.4747(2) 0.62588(8) 0.64197(15) 0.0326(6) Uani 1 1 d . . . . .
H15 H 0.426027 0.605473 0.605356 0.039 Uiso 1 1 calc R . . . .
C72 C 0.3368(2) 0.42471(7) 0.13664(15) 0.0291(5) Uani 1 1 d . . . . .
H72A H 0.338422 0.400708 0.170132 0.035 Uiso 1 1 calc R . . . .
H72B H 0.284407 0.420918 0.068242 0.035 Uiso 1 1 calc R . . . .
C43 C 0.0241(2) 0.63167(7) 0.40145(15) 0.0339(6) Uani 1 1 d . . . . .
H43 H 0.012203 0.647667 0.448789 0.041 Uiso 1 1 calc R . . . .
C13 C 0.6757(2) 0.61356(7) 0.58798(15) 0.0304(5) Uani 1 1 d . . . . .
H13 H 0.629390 0.593681 0.547871 0.036 Uiso 1 1 calc R . . . .
C35 C 0.6762(2) 0.75678(8) 0.59727(15) 0.0322(5) Uani 1 1 d . . . . .
H35A H 0.642837 0.763562 0.649779 0.039 Uiso 1 1 calc R . . . .
H35B H 0.654364 0.730083 0.581835 0.039 Uiso 1 1 calc R . . . .
C23 C 1.3327(2) 0.79738(7) 0.97471(14) 0.0299(5) Uani 1 1 d . . . . .
H23 H 1.406254 0.807969 1.024635 0.036 Uiso 1 1 calc R . . . .
C65 C 0.0245(2) 0.59476(7) 0.01352(15) 0.0327(5) Uani 1 1 d . . . . .
H65A H -0.006241 0.610294 0.057245 0.039 Uiso 1 1 calc R . . . .
H65B H -0.042379 0.574327 -0.010332 0.039 Uiso 1 1 calc R . . . .
C44 C -0.0923(2) 0.61764(7) 0.32569(14) 0.0280(5) Uani 1 1 d . . . . .
C54 C 0.0662(3) 0.46722(7) 0.42920(15) 0.0328(5) Uani 1 1 d . . . . .
C410 C 0.3165(2) 0.58595(8) 0.33809(15) 0.0335(6) Uani 1 1 d . . . . .
C42 C 0.1532(2) 0.62162(7) 0.40455(15) 0.0351(6) Uani 1 1 d . . . . .
H42 H 0.230505 0.630603 0.454328 0.042 Uiso 1 1 calc R . . . .
C73 C 0.4839(2) 0.43662(8) 0.14840(17) 0.0355(6) Uani 1 1 d . . . . .
H73A H 0.539145 0.437760 0.216946 0.043 Uiso 1 1 calc R . . . .
H73B H 0.525443 0.417931 0.117706 0.043 Uiso 1 1 calc R . . . .
C27 C 1.3541(2) 0.77989(7) 0.69680(16) 0.0341(6) Uani 1 1 d . . . . .
H27 H 1.359269 0.775787 0.635267 0.041 Uiso 1 1 calc R . . . .
C64 C 0.0254(2) 0.61918(8) -0.07197(16) 0.0391(6) Uani 1 1 d . . . . .
H64A H -0.065215 0.630736 -0.101649 0.047 Uiso 1 1 calc R . . . .
H64B H 0.043760 0.603141 -0.120325 0.047 Uiso 1 1 calc R . . . .
C47 C -0.3153(2) 0.58671(7) 0.17702(16) 0.0329(5) Uani 1 1 d . . . . .
H47 H -0.390440 0.576853 0.126979 0.039 Uiso 1 1 calc R . . . .
C17 C 0.4871(2) 0.67843(8) 0.75028(16) 0.0349(6) Uani 1 1 d . . . . .
H17 H 0.445015 0.692981 0.785657 0.042 Uiso 1 1 calc R . . . .
C75 C 0.4100(2) 0.50472(7) 0.14423(17) 0.0334(6) Uani 1 1 d . . . . .
H75A H 0.463949 0.508672 0.212269 0.040 Uiso 1 1 calc R . . . .
H75B H 0.406449 0.528805 0.110718 0.040 Uiso 1 1 calc R . . . .
C52 C -0.1148(2) 0.45922(7) 0.27649(16) 0.0321(5) Uani 1 1 d . . . . .
H52 H -0.199308 0.448865 0.238333 0.039 Uiso 1 1 calc R . . . .
C33 C 0.6378(2) 0.82262(7) 0.52594(17) 0.0367(6) Uani 1 1 d . . . . .
H33A H 0.594641 0.837005 0.466635 0.044 Uiso 1 1 calc R . . . .
H33B H 0.603933 0.832546 0.575643 0.044 Uiso 1 1 calc R . . . .
C16 C 0.4150(2) 0.64730(8) 0.69463(15) 0.0360(6) Uani 1 1 d . . . . .
H16 H 0.326218 0.641391 0.693926 0.043 Uiso 1 1 calc R . . . .
C26 C 1.4645(2) 0.79834(7) 0.76777(17) 0.0375(6) Uani 1 1 d . . . . .
H26 H 1.541068 0.806527 0.752591 0.045 Uiso 1 1 calc R . . . .
C63 C 0.1353(3) 0.65048(8) -0.04039(17) 0.0414(6) Uani 1 1 d . . . . .
H63A H 0.109825 0.668895 0.000185 0.050 Uiso 1 1 calc R . . . .
H63B H 0.141243 0.663718 -0.097113 0.050 Uiso 1 1 calc R . . . .
C53 C -0.0630(3) 0.45227(7) 0.37403(17) 0.0385(6) Uani 1 1 d . . . . .
H53 H -0.113365 0.437688 0.403584 0.046 Uiso 1 1 calc R . . . .
C31 C 0.8646(2) 0.80275(7) 0.64724(18) 0.0377(6) Uani 1 1 d . . . . .
H31A H 0.964305 0.805743 0.665336 0.045 Uiso 1 1 calc R . . . .
H31B H 0.837751 0.811819 0.700989 0.045 Uiso 1 1 calc R . . . .
C45 C -0.2299(3) 0.62502(7) 0.32014(16) 0.0363(6) Uani 1 1 d . . . . .
H45 H -0.246190 0.640776 0.366313 0.044 Uiso 1 1 calc R . . . .
C25 C 1.4599(2) 0.80425(7) 0.85796(17) 0.0341(6) Uani 1 1 d . . . . .
H25 H 1.533460 0.816441 0.904470 0.041 Uiso 1 1 calc R . . . .
C46 C -0.3393(2) 0.60957(8) 0.24862(17) 0.0370(6) Uani 1 1 d . . . . .
H46 H -0.429420 0.614106 0.247085 0.044 Uiso 1 1 calc R . . . .
C58 C 0.2749(2) 0.50215(8) 0.43493(15) 0.0370(6) Uani 1 1 d . . . . .
H58 H 0.324554 0.516263 0.403935 0.044 Uiso 1 1 calc R . . . .
C32 C 0.7937(2) 0.82706(7) 0.55821(18) 0.0411(6) Uani 1 1 d . . . . .
H32A H 0.818086 0.853650 0.573208 0.049 Uiso 1 1 calc R . . . .
H32B H 0.825976 0.819505 0.505719 0.049 Uiso 1 1 calc R . . . .
C34 C 0.6003(2) 0.78084(7) 0.50841(16) 0.0372(6) Uani 1 1 d . . . . .
H34A H 0.623990 0.771917 0.453240 0.045 Uiso 1 1 calc R . . . .
H34B H 0.500943 0.777826 0.492829 0.045 Uiso 1 1 calc R . . . .
C55 C 0.1288(3) 0.46030(8) 0.53114(17) 0.0463(7) Uani 1 1 d . . . . .
H55 H 0.080239 0.446825 0.564069 0.056 Uiso 1 1 calc R . . . .
C74 C 0.4828(2) 0.47537(8) 0.10227(18) 0.0399(6) Uani 1 1 d . . . . .
H74A H 0.435717 0.473498 0.032600 0.048 Uiso 1 1 calc R . . . .
H74B H 0.577462 0.483531 0.113489 0.048 Uiso 1 1 calc R . . . .
C61 C 0.2663(2) 0.60844(7) 0.09976(16) 0.0343(6) Uani 1 1 d . . . . .
H61A H 0.356179 0.596897 0.132531 0.041 Uiso 1 1 calc R . . . .
H61B H 0.244760 0.624825 0.146188 0.041 Uiso 1 1 calc R . . . .
C62 C 0.2753(2) 0.63263(8) 0.01625(17) 0.0418(6) Uani 1 1 d . . . . .
H62A H 0.305994 0.616891 -0.027164 0.050 Uiso 1 1 calc R . . . .
H62B H 0.343393 0.652680 0.041442 0.050 Uiso 1 1 calc R . . . .
C56 C 0.2581(3) 0.47320(9) 0.58005(17) 0.0526(8) Uani 1 1 d . . . . .
H56 H 0.298298 0.468089 0.646137 0.063 Uiso 1 1 calc R . . . .
C57 C 0.3325(3) 0.49418(9) 0.53244(16) 0.0482(7) Uani 1 1 d . . . . .
H57 H 0.421463 0.502770 0.567130 0.058 Uiso 1 1 calc R . . . .
H3 H 0.860(2) 0.7544(7) 0.5870(15) 0.024(6) Uiso 1 1 d . . . . .
H6 H 0.181(2) 0.5656(7) 0.0312(14) 0.018(6) Uiso 1 1 d . . . . .
H7 H 0.220(2) 0.4933(7) 0.0781(15) 0.030(7) Uiso 1 1 d . . . . .
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
O11 Zn1 O21 136.71(7) . . ?
O11 Zn1 N2 88.04(6) . . ?
O11 Zn1 N1 79.48(6) . . ?
O11 Zn1 N3 113.22(7) . . ?
O21 Zn1 N2 79.17(6) . . ?
O21 Zn1 N1 97.24(6) . . ?
O21 Zn1 N3 109.98(7) . . ?
N1 Zn1 N2 157.63(6) . . ?
N3 Zn1 N2 103.63(7) . . ?
N3 Zn1 N1 98.35(7) . . ?
O51 Zn2 N5 75.56(6) . . ?
O51 Zn2 N4 98.13(6) . . ?
O51 Zn2 N6 91.84(6) . . ?
O51 Zn2 N7 90.28(6) . . ?
O41 Zn2 O51 172.98(6) . . ?
O41 Zn2 N5 98.29(6) . . ?
O41 Zn2 N4 77.39(6) . . ?
O41 Zn2 N6 93.76(7) . . ?
O41 Zn2 N7 93.54(7) . . ?
N4 Zn2 N5 81.54(6) . . ?
N6 Zn2 N5 165.21(6) . . ?
N6 Zn2 N4 92.84(7) . . ?
N7 Zn2 N5 93.70(7) . . ?
N7 Zn2 N4 168.94(6) . . ?
N7 Zn2 N6 94.07(7) . . ?
C510 O51 Zn2 121.13(12) . . ?
C110 O11 Zn1 116.68(13) . . ?
C410 O41 Zn2 120.38(14) . . ?
C210 O21 Zn1 117.82(14) . . ?
C21 N2 Zn1 109.48(13) . . ?
C21 N2 C29 118.96(17) . . ?
C29 N2 Zn1 131.10(13) . . ?
C11 N1 Zn1 107.39(13) . . ?
C11 N1 C19 118.31(18) . . ?
C19 N1 Zn1 132.88(15) . . ?
C51 N5 Zn2 109.31(13) . . ?
C51 N5 C59 117.44(19) . . ?
C59 N5 Zn2 132.99(15) . . ?
C35 N3 Zn1 115.03(14) . . ?
C31 N3 Zn1 113.83(13) . . ?
C31 N3 C35 109.92(19) . . ?
C49 N4 Zn2 133.84(13) . . ?
C41 N4 Zn2 107.46(14) . . ?
C41 N4 C49 117.72(19) . . ?
C65 N6 Zn2 113.93(14) . . ?
C65 N6 C61 109.55(19) . . ?
C61 N6 Zn2 116.07(13) . . ?
C71 N7 Zn2 116.68(13) . . ?
C71 N7 C75 110.41(17) . . ?
C75 N7 Zn2 113.58(15) . . ?
O51 C510 C51 117.17(18) . . ?
O52 C510 O51 125.44(19) . . ?
O52 C510 C51 117.4(2) . . ?
N2 C21 C210 115.80(17) . . ?
N2 C21 C22 123.4(2) . . ?
C22 C21 C210 120.77(18) . . ?
O11 C110 C11 115.85(18) . . ?
O12 C110 O11 126.43(19) . . ?
O12 C110 C11 117.7(2) . . ?
N1 C11 C110 116.53(18) . . ?
N1 C11 C12 123.50(19) . . ?
C12 C11 C110 119.95(19) . . ?
N2 C29 C28 119.75(18) . . ?
N2 C29 C24 120.89(18) . . ?
C28 C29 C24 119.35(19) . . ?
N1 C19 C14 120.92(19) . . ?
N1 C19 C18 119.30(19) . . ?
C18 C19 C14 119.78(19) . . ?
N5 C51 C510 116.34(19) . . ?
N5 C51 C52 124.08(19) . . ?
C52 C51 C510 119.57(19) . . ?
N4 C49 C48 119.43(19) . . ?
N4 C49 C44 121.87(18) . . ?
C48 C49 C44 118.70(19) . . ?
C15 C14 C19 118.4(2) . . ?
C13 C14 C19 118.32(19) . . ?
C13 C14 C15 123.3(2) . . ?
N5 C59 C54 121.4(2) . . ?
N5 C59 C58 118.9(2) . . ?
C54 C59 C58 119.7(2) . . ?
N7 C71 C72 113.83(17) . . ?
C27 C28 C29 119.49(19) . . ?
C13 C12 C11 119.3(2) . . ?
C23 C24 C29 117.7(2) . . ?
C23 C24 C25 123.48(19) . . ?
C25 C24 C29 118.83(19) . . ?
C17 C18 C19 119.9(2) . . ?
O21 C210 C21 116.79(18) . . ?
O22 C210 O21 125.8(2) . . ?
O22 C210 C21 117.43(19) . . ?
N4 C41 C410 117.5(2) . . ?
N4 C41 C42 123.4(2) . . ?
C42 C41 C410 119.15(19) . . ?
C23 C22 C21 118.47(19) . . ?
C47 C48 C49 119.9(2) . . ?
C16 C15 C14 120.8(2) . . ?
C73 C72 C71 110.5(2) . . ?
C42 C43 C44 119.4(2) . . ?
C12 C13 C14 119.6(2) . . ?
N3 C35 C34 113.20(19) . . ?
C22 C23 C24 120.48(19) . . ?
N6 C65 C64 114.13(19) . . ?
C43 C44 C49 117.8(2) . . ?
C45 C44 C49 119.2(2) . . ?
C45 C44 C43 122.9(2) . . ?
C59 C54 C55 118.5(2) . . ?
C53 C54 C59 118.7(2) . . ?
C53 C54 C55 122.7(2) . . ?
O41 C410 C41 116.55(18) . . ?
O42 C410 O41 126.2(2) . . ?
O42 C410 C41 117.2(2) . . ?
C43 C42 C41 119.9(2) . . ?
C74 C73 C72 109.84(19) . . ?
C28 C27 C26 121.4(2) . . ?
C65 C64 C63 111.48(18) . . ?
C48 C47 C46 121.3(2) . . ?
C18 C17 C16 120.8(2) . . ?
N7 C75 C74 113.4(2) . . ?
C53 C52 C51 118.7(2) . . ?
C32 C33 C34 109.5(2) . . ?
C15 C16 C17 120.4(2) . . ?
C25 C26 C27 120.3(2) . . ?
C64 C63 C62 109.3(2) . . ?
C52 C53 C54 119.5(2) . . ?
N3 C31 C32 112.73(19) . . ?
C46 C45 C44 121.3(2) . . ?
C26 C25 C24 120.6(2) . . ?
C45 C46 C47 119.6(2) . . ?
C57 C58 C59 119.9(3) . . ?
C33 C32 C31 110.9(2) . . ?
C33 C34 C35 111.35(19) . . ?
C56 C55 C54 120.5(3) . . ?
C73 C74 C75 110.95(19) . . ?
N6 C61 C62 113.38(18) . . ?
C61 C62 C63 111.3(2) . . ?
C55 C56 C57 120.8(2) . . ?
C58 C57 C56 120.5(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 O11 1.9785(15) . ?
Zn1 O21 1.9888(14) . ?
Zn1 N2 2.1962(17) . ?
Zn1 N1 2.1906(18) . ?
Zn1 N3 2.0670(18) . ?
Zn2 O51 2.0449(13) . ?
Zn2 O41 2.0080(14) . ?
Zn2 N5 2.3453(18) . ?
Zn2 N4 2.3241(19) . ?
Zn2 N6 2.1799(18) . ?
Zn2 N7 2.1755(19) . ?
O51 C510 1.268(3) . ?
O11 C110 1.276(3) . ?
O52 C510 1.239(2) . ?
O41 C410 1.275(3) . ?
O21 C210 1.274(3) . ?
O12 C110 1.229(3) . ?
N2 C21 1.319(2) . ?
N2 C29 1.371(3) . ?
N1 C11 1.319(3) . ?
N1 C19 1.379(2) . ?
N5 C51 1.325(3) . ?
N5 C59 1.380(2) . ?
N3 C35 1.486(3) . ?
N3 C31 1.480(3) . ?
N4 C49 1.381(3) . ?
N4 C41 1.324(3) . ?
N6 C65 1.475(3) . ?
N6 C61 1.482(3) . ?
O22 C210 1.233(2) . ?
N7 C71 1.479(3) . ?
N7 C75 1.485(3) . ?
O42 C410 1.235(3) . ?
C510 C51 1.527(3) . ?
C21 C210 1.516(3) . ?
C21 C22 1.407(3) . ?
C110 C11 1.523(3) . ?
C11 C12 1.404(3) . ?
C29 C28 1.414(3) . ?
C29 C24 1.422(3) . ?
C19 C14 1.422(3) . ?
C19 C18 1.411(3) . ?
C51 C52 1.403(3) . ?
C49 C48 1.418(3) . ?
C49 C44 1.419(3) . ?
C14 C15 1.416(3) . ?
C14 C13 1.403(3) . ?
C59 C54 1.410(3) . ?
C59 C58 1.412(3) . ?
C71 C72 1.521(3) . ?
C28 C27 1.361(3) . ?
C12 C13 1.358(3) . ?
C24 C23 1.408(3) . ?
C24 C25 1.414(3) . ?
C18 C17 1.366(3) . ?
C41 C410 1.531(3) . ?
C41 C42 1.404(3) . ?
C22 C23 1.355(3) . ?
C48 C47 1.369(3) . ?
C15 C16 1.360(3) . ?
C72 C73 1.517(3) . ?
C43 C44 1.412(3) . ?
C43 C42 1.354(3) . ?
C35 C34 1.522(3) . ?
C65 C64 1.517(3) . ?
C44 C45 1.408(3) . ?
C54 C53 1.397(3) . ?
C54 C55 1.429(3) . ?
C73 C74 1.514(3) . ?
C27 C26 1.406(3) . ?
C64 C63 1.526(4) . ?
C47 C46 1.405(3) . ?
C17 C16 1.410(4) . ?
C75 C74 1.517(3) . ?
C52 C53 1.364(3) . ?
C33 C32 1.512(3) . ?
C33 C34 1.513(3) . ?
C26 C25 1.351(3) . ?
C63 C62 1.526(3) . ?
C31 C32 1.518(3) . ?
C45 C46 1.359(3) . ?
C58 C57 1.374(3) . ?
C55 C56 1.352(4) . ?
C61 C62 1.515(3) . ?
C56 C57 1.402(4) . ?
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
_geom_hbond_publ_flag
N3 H3 O22 0.85(2) 1.97(2) 2.808(2) 169(2) 4_575 yes
N6 H6 O52 0.78(2) 2.17(2) 2.943(3) 169(2) 3_565 yes
