#------------------------------------------------------------------------------
#$Date: 2016-01-06 06:05:08 +0200 (Wed, 06 Jan 2016) $
#$Revision: 173528 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/83/7118335.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_7118335
loop_
_publ_author_name
'He, Shixiong'
'Wang, Fuli'
'Tong, Wah-Leung'
'Yiu, Shek-Man'
'Chan, Michael C. W.'
_publ_section_title
;
 Topologically diverse shape-persistent bis-(Zn-salphen) catalysts:
 efficient cyclic carbonate formation under mild conditions.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1017
_journal_page_last               1020
_journal_paper_doi               10.1039/c5cc08794e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         '0.5(C140 H136 N8 O14 Zn4)'
_chemical_formula_sum            'C70 H68 N4 O7 Zn2'
_chemical_formula_weight         1208.02
_chemical_name_systematic        7?AcOH
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Fri Aug 16 09:53:59 2013'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_audit_update_record
;
2015-06-17 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.8685(2)
_cell_length_b                   23.0557(2)
_cell_length_c                   18.5326(2)
_cell_measurement_reflns_used    8826
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5238
_cell_measurement_theta_min      3.0568
_cell_volume                     7634.89(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -20.00    6.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -150.0000 26

  2 omega   14.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 50

  3 omega  -12.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -111.0000  148.0000 61

  4 omega   73.00  123.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -60.0000 50

  5 omega -140.00  -80.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000  120.0000 60

  6 omega  -71.00    6.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   37.0000  -30.0000 77

  7 omega   40.00   82.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000   30.0000 42

  8 omega   37.00   69.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 32

  9 omega   45.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  120.0000 26

 10 omega   38.00  116.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -60.0000 78

 11 omega   38.00   63.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 25

 12 omega   38.00   63.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -30.0000 25

 13 omega   44.00   69.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 25

 14 omega   37.00   68.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 31

 15 omega   38.00   68.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 30

 16 omega   53.00   79.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  150.0000 26

 17 omega   41.00   70.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 29

 18 omega  -30.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -30.0000 100

 19 omega    8.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -143.0000 -133.0000 61

 20 omega  -26.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000 -120.0000 98

 21 omega -125.00  -25.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  -60.0000 100

 22 omega   80.00  162.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000 -150.0000 82
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0150804000
_diffrn_orient_matrix_UB_12      -0.0179600000
_diffrn_orient_matrix_UB_13      0.0787840000
_diffrn_orient_matrix_UB_21      -0.0096154000
_diffrn_orient_matrix_UB_22      0.0642226000
_diffrn_orient_matrix_UB_23      0.0209596000
_diffrn_orient_matrix_UB_31      -0.0842997000
_diffrn_orient_matrix_UB_32      -0.0041341000
_diffrn_orient_matrix_UB_33      -0.0164702000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31864
_diffrn_reflns_theta_full        71.72
_diffrn_reflns_theta_max         71.72
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2528
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl acetate'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0537
_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)+(0.1035P)²+1.7271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                5456
_reflns_number_total             7390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc08794e2.cif
_cod_data_source_block           081513a_shixiong
_cod_original_cell_volume        7634.92(15)
_cod_database_code               7118335
_cell_oxdiff_angle_alpha         89.991(3)
_cell_oxdiff_angle_beta          89.991(2)
_cell_oxdiff_angle_gamma         90.018(2)
_cell_oxdiff_length_a            17.8769(5)
_cell_oxdiff_length_b            23.0572(7)
_cell_oxdiff_length_c            18.5227(6)
_cell_oxdiff_measurement_reflns_used 8826
_cell_oxdiff_volume              7634.9(4)
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z'
3 '-x+1/2, y+1/2, -z+1/2'
4 'x, -y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z'
7 'x-1/2, -y-1/2, z-1/2'
8 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.654932(17) 0.381530(12) 0.249864(15) 0.03156(13) Uani 1 1 d . . . .
O1 O 0.58858(10) 0.38697(7) 0.33502(10) 0.0436(4) Uani 1 1 d . . . .
O2 O 0.57144(11) 0.38346(7) 0.18032(10) 0.0447(4) Uani 1 1 d . . . .
O3 O 0.7500 0.5000 0.61030(13) 0.0497(6) Uani 1 2 d . . S T
N1 N 0.74027(11) 0.42038(8) 0.31028(10) 0.0352(4) Uani 1 1 d . . . .
N2 N 0.72436(12) 0.41449(8) 0.16926(11) 0.0398(5) Uani 1 1 d . . . .
C1 C 0.4228(2) 0.32501(16) 0.1544(3) 0.1051(18) Uani 1 1 d . . . .
H1A H 0.3727 0.3175 0.1738 0.158 Uiso 1 1 calc . . GR .
H1B H 0.4592 0.3252 0.1940 0.158 Uiso 1 1 calc . . GR .
H1C H 0.4360 0.2946 0.1197 0.158 Uiso 1 1 calc . . GR .
C2 C 0.4144(2) 0.43038(16) 0.1728(2) 0.0793(11) Uani 1 1 d . . . .
H2A H 0.4155 0.4684 0.1490 0.119 Uiso 1 1 calc . . GR .
H2B H 0.4552 0.4280 0.2079 0.119 Uiso 1 1 calc . . GR .
H2C H 0.3663 0.4254 0.1976 0.119 Uiso 1 1 calc . . GR .
C3 C 0.3542(2) 0.3876(3) 0.0676(3) 0.1153(19) Uani 1 1 d . . . .
H3A H 0.3582 0.3590 0.0287 0.173 Uiso 1 1 calc . . GR .
H3B H 0.3512 0.4266 0.0469 0.173 Uiso 1 1 calc . . GR .
H3C H 0.3089 0.3798 0.0959 0.173 Uiso 1 1 calc . . GR .
C4 C 0.42363(18) 0.38326(14) 0.11703(18) 0.0613(8) Uani 1 1 d . . . .
C5 C 0.56837(17) 0.39424(12) 0.11211(14) 0.0481(6) Uani 1 1 d . . . .
C6 C 0.4960(2) 0.39262(15) 0.07493(18) 0.0640(8) Uani 1 1 d . . . .
C7 C 0.4969(2) 0.4005(2) 0.0014(2) 0.0965(14) Uani 1 1 d . . . .
H7 H 0.4507 0.3989 -0.0239 0.116 Uiso 1 1 calc . . R .
C8 C 0.5618(2) 0.4106(2) -0.03781(18) 0.0991(15) Uani 1 1 d . . . .
H8 H 0.5593 0.4135 -0.0889 0.119 Uiso 1 1 calc . . R .
C9 C 0.6276(2) 0.4163(2) -0.00435(18) 0.0866(12) Uani 1 1 d . . . .
H9 H 0.6711 0.4258 -0.0313 0.104 Uiso 1 1 calc . . R .
C10 C 0.63271(19) 0.40807(13) 0.07158(16) 0.0556(7) Uani 1 1 d . . . .
C11 C 0.70479(18) 0.41966(12) 0.10157(15) 0.0527(7) Uani 1 1 d . . . .
H11 H 0.7424 0.4324 0.0690 0.063 Uiso 1 1 calc . . R .
C12 C 0.79545(14) 0.43259(9) 0.19345(14) 0.0396(5) Uani 1 1 d . . . .
C13 C 0.85534(16) 0.44702(12) 0.14797(16) 0.0508(7) Uani 1 1 d . . . .
H13 H 0.8499 0.4439 0.0971 0.061 Uiso 1 1 calc . . R .
C14 C 0.92239(17) 0.46576(12) 0.17716(17) 0.0556(7) Uani 1 1 d . . . .
H14 H 0.9629 0.4755 0.1462 0.067 Uiso 1 1 calc . . R .
C15 C 0.93084(16) 0.47042(13) 0.25037(14) 0.0482(6) Uani 1 1 d . . . .
H15 H 0.9769 0.4836 0.2700 0.058 Uiso 1 1 calc . . R .
C16 C 0.87196(16) 0.45582(12) 0.29600(16) 0.0503(6) Uani 1 1 d . . . .
H16 H 0.8783 0.4591 0.3467 0.060 Uiso 1 1 calc . . R .
C17 C 0.80398(14) 0.43652(10) 0.26843(15) 0.0381(5) Uani 1 1 d . . . .
C18 C 0.73914(14) 0.42657(10) 0.37914(13) 0.0404(5) Uani 1 1 d . . . .
H18 H 0.7840 0.4399 0.4011 0.048 Uiso 1 1 calc . . R .
C19 C 0.67787(15) 0.41551(10) 0.42591(13) 0.0401(5) Uani 1 1 d . . . .
C20 C 0.69228(16) 0.42394(11) 0.50006(14) 0.0470(6) Uani 1 1 d . . . .
H20 H 0.7416 0.4340 0.5146 0.056 Uiso 1 1 calc . . R .
C21 C 0.63816(17) 0.41830(12) 0.55205(15) 0.0494(6) Uani 1 1 d . . . .
C22 C 0.56484(16) 0.40648(11) 0.52784(14) 0.0468(6) Uani 1 1 d . . . .
H22 H 0.5261 0.4043 0.5628 0.056 Uiso 1 1 calc . . R .
C23 C 0.54603(16) 0.39789(11) 0.45599(15) 0.0457(6) Uani 1 1 d . . . .
C24 C 0.60425(15) 0.39949(9) 0.40225(13) 0.0392(5) Uani 1 1 d . . . .
C25 C 0.46441(17) 0.38881(13) 0.43376(17) 0.0546(7) Uani 1 1 d . . . .
C26 C 0.4107(2) 0.3928(2) 0.4981(2) 0.0932(14) Uani 1 1 d . . . .
H26A H 0.3596 0.3847 0.4819 0.140 Uiso 1 1 calc . . GR .
H26B H 0.4130 0.4320 0.5187 0.140 Uiso 1 1 calc . . GR .
H26C H 0.4254 0.3644 0.5348 0.140 Uiso 1 1 calc . . GR .
C27 C 0.4540(2) 0.32862(16) 0.3993(2) 0.0870(13) Uani 1 1 d . . . .
H27A H 0.4020 0.3242 0.3835 0.131 Uiso 1 1 calc . . GR .
H27B H 0.4659 0.2985 0.4349 0.131 Uiso 1 1 calc . . GR .
H27C H 0.4875 0.3248 0.3577 0.131 Uiso 1 1 calc . . GR .
C28 C 0.4409(2) 0.43494(17) 0.3787(2) 0.0741(10) Uani 1 1 d . . . .
H28A H 0.4707 0.4305 0.3346 0.111 Uiso 1 1 calc . . GR .
H28B H 0.4491 0.4736 0.3991 0.111 Uiso 1 1 calc . . GR .
H28C H 0.3877 0.4301 0.3671 0.111 Uiso 1 1 calc . . GR .
C29 C 0.65408(17) 0.42627(13) 0.62990(15) 0.0523(7) Uani 1 1 d . . . .
C30 C 0.6166(2) 0.39602(14) 0.68418(16) 0.0613(8) Uani 1 1 d . . . .
H30 H 0.5794 0.3684 0.6711 0.074 Uiso 1 1 calc . . R .
C31 C 0.6319(2) 0.40506(17) 0.75666(16) 0.0644(9) Uani 1 1 d . . . .
H31 H 0.6057 0.3828 0.7916 0.077 Uiso 1 1 calc . . R .
C32 C 0.6840(2) 0.44540(16) 0.77985(16) 0.0669(10) Uani 1 1 d . . . .
H32 H 0.6932 0.4515 0.8298 0.080 Uiso 1 1 calc . . R .
C33 C 0.72230(17) 0.47662(13) 0.72778(14) 0.0550(7) Uani 1 1 d . . . .
C34 C 0.70750(17) 0.46544(12) 0.65498(13) 0.0508(7) Uani 1 1 d . . . .
C35 C 0.6653(2) 0.2500 0.2500 0.0341(7) Uani 1 2 d . . S T
C36 C 0.5819(3) 0.2472(14) 0.256(2) 0.062(4) Uani 0.50 1 d A -1 . .
H36A H 0.5678 0.2367 0.3052 0.093 Uiso 0.50 1 calc A -1 GR .
H36B H 0.5627 0.2178 0.2222 0.093 Uiso 0.50 1 calc A -1 GR .
H36C H 0.5605 0.2851 0.2437 0.093 Uiso 0.50 1 calc A -1 GR .
O4 O 0.7003(4) 0.2975(3) 0.2578(3) 0.0367(17) Uani 0.50 1 d . . . U
H4 H 0.7293 0.2962 0.2215 0.044 Uiso 0.50 1 d . . R .
O5 O 0.6985(4) 0.2021(3) 0.2556(3) 0.0277(13) Uani 0.50 1 d . . . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 N1 89.00(8) . .
O1 Zn1 N2 154.84(7) . .
O1 Zn1 O4 103.50(19) . .
O1 Zn1 O5 108.78(17) . 4
O2 Zn1 O1 93.82(8) . .
O2 Zn1 N1 153.01(7) . .
O2 Zn1 N2 88.49(8) . .
O2 Zn1 O4 111.0(2) . .
O2 Zn1 O5 105.79(19) . 4
N1 Zn1 O4 94.3(2) . .
N2 Zn1 N1 78.11(8) . .
N2 Zn1 O4 99.0(2) . .
O5 Zn1 N1 98.62(19) 4 .
O5 Zn1 N2 94.58(18) 4 .
O5 Zn1 O4 6.8(3) 4 .
C24 O1 Zn1 130.19(17) . .
C5 O2 Zn1 132.63(19) . .
C34 O3 C34 106.1(3) 2_665 .
C17 N1 Zn1 113.70(15) . .
C18 N1 Zn1 124.58(18) . .
C18 N1 C17 121.6(2) . .
C11 N2 Zn1 124.2(2) . .
C11 N2 C12 121.2(2) . .
C12 N2 Zn1 114.59(16) . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C1 H1A 109.5 . .
C4 C1 H1B 109.5 . .
C4 C1 H1C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C2 H2A 109.5 . .
C4 C2 H2B 109.5 . .
C4 C2 H2C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
C4 C3 H3C 109.5 . .
C1 C4 C3 108.7(4) . .
C1 C4 C6 111.6(3) . .
C2 C4 C1 109.0(3) . .
C2 C4 C3 105.7(3) . .
C2 C4 C6 110.0(3) . .
C6 C4 C3 111.6(3) . .
O2 C5 C6 119.6(3) . .
O2 C5 C10 122.1(3) . .
C10 C5 C6 118.3(3) . .
C5 C6 C4 120.7(3) . .
C7 C6 C4 122.4(3) . .
C7 C6 C5 116.9(3) . .
C6 C7 H7 118.3 . .
C6 C7 C8 123.4(4) . .
C8 C7 H7 118.3 . .
C7 C8 H8 119.7 . .
C9 C8 C7 120.6(3) . .
C9 C8 H8 119.7 . .
C8 C9 H9 119.9 . .
C8 C9 C10 120.1(4) . .
C10 C9 H9 119.9 . .
C5 C10 C9 120.3(3) . .
C5 C10 C11 124.8(3) . .
C9 C10 C11 114.7(3) . .
N2 C11 C10 126.7(3) . .
N2 C11 H11 116.7 . .
C10 C11 H11 116.7 . .
C13 C12 N2 124.5(2) . .
C17 C12 N2 115.6(2) . .
C17 C12 C13 119.9(2) . .
C12 C13 H13 120.0 . .
C14 C13 C12 120.0(3) . .
C14 C13 H13 120.0 . .
C13 C14 H14 119.8 . .
C15 C14 C13 120.5(3) . .
C15 C14 H14 119.8 . .
C14 C15 H15 120.0 . .
C14 C15 C16 120.0(3) . .
C16 C15 H15 120.0 . .
C15 C16 H16 119.5 . .
C17 C16 C15 121.0(3) . .
C17 C16 H16 119.5 . .
C12 C17 N1 115.8(2) . .
C16 C17 N1 125.5(2) . .
C16 C17 C12 118.7(2) . .
N1 C18 H18 116.6 . .
N1 C18 C19 126.8(2) . .
C19 C18 H18 116.6 . .
C18 C19 C24 124.5(2) . .
C20 C19 C18 115.4(2) . .
C20 C19 C24 120.0(2) . .
C19 C20 H20 118.6 . .
C21 C20 C19 122.8(3) . .
C21 C20 H20 118.6 . .
C20 C21 C22 116.7(3) . .
C20 C21 C29 122.5(3) . .
C22 C21 C29 120.8(3) . .
C21 C22 H22 118.1 . .
C23 C22 C21 123.9(2) . .
C23 C22 H22 118.1 . .
C22 C23 C24 119.0(3) . .
C22 C23 C25 120.6(2) . .
C24 C23 C25 120.4(2) . .
O1 C24 C19 122.9(2) . .
O1 C24 C23 119.9(2) . .
C19 C24 C23 117.2(2) . .
C23 C25 C26 112.3(3) . .
C23 C25 C27 110.5(3) . .
C23 C25 C28 110.3(3) . .
C26 C25 C27 107.5(3) . .
C26 C25 C28 107.7(3) . .
C28 C25 C27 108.4(3) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C21 123.2(3) . .
C34 C29 C21 122.4(3) . .
C34 C29 C30 114.3(3) . .
C29 C30 H30 119.1 . .
C31 C30 C29 121.9(4) . .
C31 C30 H30 119.1 . .
C30 C31 H31 118.8 . .
C32 C31 C30 122.3(3) . .
C32 C31 H31 118.8 . .
C31 C32 H32 121.1 . .
C33 C32 C31 117.7(3) . .
C33 C32 H32 121.1 . .
C32 C33 C33 135.8(2) . 2_665
C32 C33 C34 118.9(3) . .
C34 C33 C33 105.28(19) . 2_665
O3 C34 C29 123.5(2) . .
O3 C34 C33 111.7(3) . .
C29 C34 C33 124.8(3) . .
C36 C35 C36 10(3) 4 .
O4 C35 C36 121.4(12) 4 4
O4 C35 C36 117.5(12) . 4
O4 C35 C36 121.4(12) . .
O4 C35 C36 117.5(12) 4 .
O4 C35 O4 121.0(8) . 4
O5 C35 C36 115.2(13) . .
O5 C35 C36 121.0(13) 4 .
O5 C35 C36 115.2(13) 4 4
O5 C35 C36 121.0(13) . 4
O5 C35 O4 11.4(5) 4 .
O5 C35 O4 121.0(3) . .
O5 C35 O4 121.0(3) 4 4
O5 C35 O4 11.4(5) . 4
O5 C35 O5 123.7(7) . 4
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
Zn1 O4 H4 102.2 . .
C35 O4 Zn1 126.6(5) . .
C35 O4 H4 100.4 . .
O5 O4 Zn1 81(3) 4 .
O5 O4 C35 82(3) 4 .
O5 O4 H4 45.1 4 .
C35 O5 Zn1 129.2(5) . 4
O4 O5 Zn1 92(3) 4 4
O4 O5 C35 87(3) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9772(17) .
Zn1 O2 1.9713(18) .
Zn1 N1 2.092(2) .
Zn1 N2 2.084(2) .
Zn1 O4 2.104(8) .
Zn1 O5 2.080(7) 4
O1 C24 1.309(3) .
O2 C5 1.289(3) .
O3 C34 1.377(3) .
O3 C34 1.377(3) 2_665
N1 C17 1.426(3) .
N1 C18 1.284(3) .
N2 C11 1.308(3) .
N2 C12 1.410(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C4 1.511(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C2 C4 1.507(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C3 C4 1.545(5) .
C4 C6 1.525(5) .
C5 C6 1.465(4) .
C5 C10 1.409(4) .
C6 C7 1.375(5) .
C7 H7 0.9500 .
C7 C8 1.386(6) .
C8 H8 0.9500 .
C8 C9 1.336(5) .
C9 H9 0.9500 .
C9 C10 1.423(4) .
C10 C11 1.427(5) .
C11 H11 0.9500 .
C12 C13 1.402(4) .
C12 C17 1.400(4) .
C13 H13 0.9500 .
C13 C14 1.383(4) .
C14 H14 0.9500 .
C14 C15 1.369(4) .
C15 H15 0.9500 .
C15 C16 1.391(4) .
C16 H16 0.9500 .
C16 C17 1.390(4) .
C18 H18 0.9500 .
C18 C19 1.419(4) .
C19 C20 1.411(4) .
C19 C24 1.434(4) .
C20 H20 0.9500 .
C20 C21 1.371(4) .
C21 C22 1.411(4) .
C21 C29 1.481(4) .
C22 H22 0.9500 .
C22 C23 1.387(4) .
C23 C24 1.440(4) .
C23 C25 1.529(4) .
C25 C26 1.532(4) .
C25 C27 1.538(4) .
C25 C28 1.532(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.395(4) .
C29 C34 1.393(4) .
C30 H30 0.9500 .
C30 C31 1.386(4) .
C31 H31 0.9500 .
C31 C32 1.384(6) .
C32 H32 0.9500 .
C32 C33 1.384(5) .
C33 C33 1.463(7) 2_665
C33 C34 1.398(4) .
C35 C36 1.495(7) 4
C35 C36 1.495(7) .
C35 O4 1.269(8) 4
C35 O4 1.269(8) .
C35 O5 1.258(7) .
C35 O5 1.258(7) 4
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
O4 H4 0.8502 .
O4 O5 0.251(10) 4
O5 Zn1 2.080(7) 4
O5 O4 0.251(10) 4
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.005 0.250 0.083 1212 312 ' '
2 -0.023 0.750 0.585 1212 312 ' '
