#------------------------------------------------------------------------------
#$Date: 2019-11-26 07:06:34 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/30/4133062.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_4133062
loop_
_publ_author_name
'Zhao, Xiang'
'Yang, Huajun'
'Nguyen, Edward T.'
'Padilla, Joshua'
'Chen, Xitong'
'Feng, Pingyun'
'Bu, Xianhui'
_publ_section_title
;
 Enabling Homochirality and Hydrothermal Stability in
 Zn₄O-Based Porous Crystals.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13566
_journal_page_last               13569
_journal_paper_doi               10.1021/jacs.8b08316
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C132 H132 N36 O25 Zn13'
_chemical_formula_sum            'C132 H132 N36 O25 Zn13'
_chemical_formula_weight         3472.54
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.407(4)
_cell_length_b                   21.407(4)
_cell_length_c                   29.254(6)
_cell_measurement_reflns_used    8108
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.30
_cell_volume                     11610(4)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.857
_diffrn_reflns_theta_min         1.300
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             5298
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 2550 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8777
_refine_ls_number_restraints     491
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0912P)²+1.4147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                7277
_reflns_number_total             8777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b08316_si_002.cif
_cod_data_source_block           CPM-301
_cod_original_cell_volume        11610(5)
_cod_database_code               4133062
_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.
;
_shelxl_version_number           2014/6
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Zn1 Zn 1.00646(4) 0.91981(3) 0.45824(5) 0.04073(18) Uani 1 1 d . . .
Zn2 Zn 1.0000 1.0000 0.54934(6) 0.0402(3) Uani 1 3 d S T P
Zn3 Zn 0.50793(4) 0.71140(4) 0.49186(5) 0.0575(3) Uani 1 1 d . . .
Zn4 Zn 0.3333 0.6667 0.53473(6) 0.0445(3) Uani 1 3 d S T P
Zn5 Zn 0.79669(4) 0.51060(4) 0.49620(5) 0.0522(2) Uani 1 1 d . . .
Zn6 Zn 0.6667 0.3333 0.45504(6) 0.0414(3) Uani 1 3 d S T P
Zn7 Zn 0.3333 0.6667 0.66097(7) 0.0586(3) Uani 1 3 d S T P
O1 O 0.8551(3) 0.9077(3) 0.42249(19) 0.0544(12) Uani 1 1 d . . .
O2 O 0.9168(3) 0.8497(3) 0.4297(2) 0.0596(13) Uani 1 1 d . . .
O3 O 0.5691(3) 0.7245(4) 0.4276(3) 0.099(2) Uani 1 1 d . . .
O4 O 0.6158(3) 0.7587(4) 0.4937(3) 0.089(2) Uani 1 1 d . . .
O5 O 1.0185(3) 0.8677(3) 0.50904(19) 0.0569(12) Uani 1 1 d . U .
O6 O 1.0059(3) 0.9165(3) 0.57250(19) 0.0550(12) Uani 1 1 d . . .
O7 O 0.8264(6) 0.6212(5) 0.5033(4) 0.125(3) Uani 1 1 d . U .
O8 O 0.8962(6) 0.5881(6) 0.5197(4) 0.130(3) Uani 1 1 d . U .
O9 O 1.0000 1.0000 0.4822(3) 0.0363(16) Uani 1 3 d S T P
N1 N 0.4237(3) 0.6122(3) 0.4797(2) 0.0681(19) Uani 1 1 d . U .
N2 N 0.3575(3) 0.5976(3) 0.49226(17) 0.0555(16) Uani 1 1 d . U .
N3 N 0.3087(3) 0.5319(3) 0.47758(18) 0.0541(15) Uani 1 1 d . U .
N4 N 0.4924(3) 0.7072(3) 0.5605(2) 0.0567(15) Uani 1 1 d . U .
N5 N 0.4263(3) 0.6874(2) 0.5768(3) 0.0591(16) Uani 1 1 d . U .
N6 N 0.4260(4) 0.6854(3) 0.6208(3) 0.0659(18) Uani 1 1 d . U .
N7 N 0.7878(3) 0.4932(3) 0.4275(2) 0.0516(14) Uani 1 1 d . U .
N8 N 0.7374(3) 0.4276(3) 0.4122(2) 0.0529(14) Uani 1 1 d . U .
N9 N 0.7400(3) 0.4266(3) 0.3672(2) 0.0613(17) Uani 1 1 d . U .
N10 N 0.6901(3) 0.4688(3) 0.51101(17) 0.0523(14) Uani 1 1 d . U .
N11 N 0.6423(3) 0.4024(3) 0.49875(15) 0.0489(13) Uani 1 1 d . U .
N12 N 0.5760(3) 0.3861(3) 0.51124(17) 0.0540(15) Uani 1 1 d . U .
C1 C 0.7980(4) 0.7841(5) 0.3990(3) 0.068(2) Uani 1 1 d . U .
C2 C 0.7376(4) 0.7505(4) 0.4375(3) 0.0593(18) Uani 1 1 d . U .
C3 C 0.6990(4) 0.7945(4) 0.4313(3) 0.0599(18) Uani 1 1 d D U .
H3B H 0.7276 0.8408 0.4470 0.072 Uiso 1 1 calc R U .
C4 C 0.6998(6) 0.8096(8) 0.3802(3) 0.107(4) Uani 1 1 d D U .
H4A H 0.6546 0.7750 0.3660 0.129 Uiso 1 1 calc R U .
H4B H 0.7076 0.8578 0.3751 0.129 Uiso 1 1 calc R U .
C5 C 0.7621(5) 0.8025(7) 0.3609(3) 0.092(3) Uani 1 1 d D U .
H5A H 0.7442 0.7650 0.3379 0.110 Uiso 1 1 calc R U .
H5B H 0.7969 0.8475 0.3466 0.110 Uiso 1 1 calc R U .
C6 C 0.8255(5) 0.7322(6) 0.3851(5) 0.115(5) Uani 1 1 d . . .
H6A H 0.8474 0.7234 0.4110 0.173 Uiso 1 1 calc R U .
H6B H 0.7857 0.6875 0.3746 0.173 Uiso 1 1 calc R U .
H6C H 0.8604 0.7536 0.3610 0.173 Uiso 1 1 calc R U .
C7 C 0.7679(5) 0.7584(5) 0.4847(4) 0.082(3) Uani 1 1 d . . .
H7A H 0.8006 0.8084 0.4909 0.123 Uiso 1 1 calc R U .
H7B H 0.7293 0.7397 0.5066 0.123 Uiso 1 1 calc R U .
H7C H 0.7932 0.7320 0.4868 0.123 Uiso 1 1 calc R U .
C8 C 0.6859(6) 0.6706(5) 0.4286(5) 0.101(4) Uani 1 1 d . U .
H8A H 0.6660 0.6645 0.3984 0.152 Uiso 1 1 calc R U .
H8B H 0.7116 0.6446 0.4309 0.152 Uiso 1 1 calc R U .
H8C H 0.6477 0.6524 0.4507 0.152 Uiso 1 1 calc R U .
C9 C 0.8618(4) 0.8530(4) 0.4180(3) 0.0530(17) Uani 1 1 d . U .
C10 C 0.6235(4) 0.7573(5) 0.4519(4) 0.065(2) Uani 1 1 d . U .
C11 C 1.0170(4) 0.8118(3) 0.5801(3) 0.0520(17) Uani 1 1 d . . .
C12 C 0.9402(4) 0.7407(3) 0.5780(3) 0.0555(18) Uani 1 1 d . . .
C13 C 0.9418(4) 0.7133(4) 0.5296(3) 0.0554(18) Uani 1 1 d . U .
H13A H 0.9351 0.7447 0.5082 0.066 Uiso 1 1 calc R U .
C14 C 1.0182(5) 0.7285(5) 0.5230(4) 0.074(2) Uani 1 1 d . . .
H14A H 1.0334 0.7424 0.4916 0.089 Uiso 1 1 calc R U .
H14B H 1.0213 0.6858 0.5300 0.089 Uiso 1 1 calc R U .
C15 C 1.0659(4) 0.7892(4) 0.5551(3) 0.063(2) Uani 1 1 d . . .
H15A H 1.1030 0.8296 0.5381 0.076 Uiso 1 1 calc R U .
H15B H 1.0890 0.7731 0.5769 0.076 Uiso 1 1 calc R U .
C16 C 1.0426(6) 0.8406(5) 0.6274(3) 0.076(3) Uani 1 1 d . . .
H16A H 1.0099 0.8536 0.6410 0.115 Uiso 1 1 calc R U .
H16B H 1.0442 0.8042 0.6457 0.115 Uiso 1 1 calc R U .
H16C H 1.0899 0.8823 0.6258 0.115 Uiso 1 1 calc R U .
C17 C 0.8774(5) 0.7555(5) 0.5846(4) 0.073(2) Uani 1 1 d . . .
H17A H 0.8803 0.7891 0.5618 0.110 Uiso 1 1 calc R U .
H17B H 0.8324 0.7112 0.5815 0.110 Uiso 1 1 calc R U .
H17C H 0.8804 0.7754 0.6144 0.110 Uiso 1 1 calc R U .
C18 C 0.9365(6) 0.6876(5) 0.6136(4) 0.086(3) Uani 1 1 d . . .
H18A H 0.9759 0.6788 0.6092 0.129 Uiso 1 1 calc R U .
H18B H 0.9397 0.7074 0.6436 0.129 Uiso 1 1 calc R U .
H18C H 0.8917 0.6432 0.6107 0.129 Uiso 1 1 calc R U .
C19 C 1.0132(3) 0.8706(3) 0.5512(3) 0.0468(16) Uani 1 1 d . U .
C20 C 0.8839(5) 0.6358(4) 0.5181(4) 0.068(2) Uani 1 1 d . . .
C21 C 0.4157(4) 0.5533(4) 0.4559(2) 0.064(2) Uani 1 1 d D U .
C22 C 0.4667(5) 0.5399(5) 0.4357(3) 0.098(4) Uani 1 1 d D U .
H22A H 0.5158 0.5733 0.4364 0.118 Uiso 1 1 calc R U .
C23 C 0.4393(5) 0.4732(5) 0.4146(3) 0.101(4) Uani 1 1 d D U .
H23A H 0.4712 0.4617 0.4005 0.121 Uiso 1 1 calc R U .
C24 C 0.3676(5) 0.4240(5) 0.4137(3) 0.085(3) Uani 1 1 d D U .
H24A H 0.3522 0.3800 0.3992 0.102 Uiso 1 1 calc R U .
C25 C 0.3176(5) 0.4374(4) 0.4335(3) 0.076(2) Uani 1 1 d D U .
H25A H 0.2685 0.4039 0.4323 0.091 Uiso 1 1 calc R U .
C26 C 0.3438(4) 0.5038(4) 0.4556(2) 0.0593(19) Uani 1 1 d D U .
C27 C 0.5350(4) 0.7175(3) 0.5957(3) 0.0584(18) Uani 1 1 d D U .
C28 C 0.6082(4) 0.7388(4) 0.5991(4) 0.074(2) Uani 1 1 d D U .
H28A H 0.6363 0.7481 0.5730 0.089 Uiso 1 1 calc R U .
C29 C 0.6376(5) 0.7457(4) 0.6420(4) 0.088(3) Uani 1 1 d D U .
H29A H 0.6862 0.7599 0.6452 0.105 Uiso 1 1 calc R U .
C30 C 0.5946(5) 0.7315(4) 0.6804(4) 0.088(3) Uani 1 1 d D U .
H30A H 0.6160 0.7364 0.7089 0.105 Uiso 1 1 calc R U .
C31 C 0.5226(5) 0.7107(4) 0.6794(3) 0.079(2) Uani 1 1 d D U .
H31A H 0.4950 0.7017 0.7058 0.095 Uiso 1 1 calc R U .
C32 C 0.4941(5) 0.7041(3) 0.6351(3) 0.066(2) Uani 1 1 d D U .
C33 C 0.8225(3) 0.5338(4) 0.3929(3) 0.0556(17) Uani 1 1 d D U .
C34 C 0.8790(4) 0.6057(4) 0.3896(3) 0.071(2) Uani 1 1 d D U .
H34A H 0.8994 0.6342 0.4154 0.085 Uiso 1 1 calc R U .
C35 C 0.9028(4) 0.6321(4) 0.3455(3) 0.074(2) Uani 1 1 d D U .
H35A H 0.9398 0.6796 0.3421 0.089 Uiso 1 1 calc R U .
C36 C 0.8734(4) 0.5902(4) 0.3065(3) 0.076(2) Uani 1 1 d D U .
H36A H 0.8919 0.6101 0.2780 0.092 Uiso 1 1 calc R U .
C37 C 0.8180(4) 0.5205(4) 0.3091(3) 0.071(2) Uani 1 1 d D U .
H37A H 0.7979 0.4929 0.2830 0.085 Uiso 1 1 calc R U .
C38 C 0.7928(3) 0.4925(4) 0.3531(3) 0.0561(17) Uani 1 1 d D U .
C39 C 0.6540(4) 0.4975(4) 0.5326(2) 0.0564(18) Uani 1 1 d D U .
C40 C 0.6786(5) 0.5657(4) 0.5519(3) 0.074(2) Uani 1 1 d D U .
H40A H 0.7272 0.6008 0.5517 0.089 Uiso 1 1 calc R U .
C41 C 0.6267(5) 0.5779(5) 0.5712(3) 0.102(4) Uani 1 1 d D U .
H41A H 0.6407 0.6225 0.5844 0.123 Uiso 1 1 calc R U .
C42 C 0.5543(5) 0.5252(5) 0.5713(4) 0.118(5) Uani 1 1 d D U .
H42A H 0.5213 0.5358 0.5847 0.142 Uiso 1 1 calc R U .
C43 C 0.5292(5) 0.4576(5) 0.5524(3) 0.099(4) Uani 1 1 d D U .
H43A H 0.4806 0.4228 0.5529 0.119 Uiso 1 1 calc R U .
C44 C 0.5805(4) 0.4441(4) 0.5324(2) 0.060(2) Uani 1 1 d 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 0.0033 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
O9 Zn1 O1 113.97(18) . 2_765
O9 Zn1 O2 111.26(17) . .
O1 Zn1 O2 115.2(2) 2_765 .
O9 Zn1 O5 108.8(3) . .
O1 Zn1 O5 102.1(2) 2_765 .
O2 Zn1 O5 104.4(2) . .
O9 Zn1 Zn1 36.24(11) . 3_675
O1 Zn1 Zn1 126.86(16) 2_765 3_675
O2 Zn1 Zn1 75.74(15) . 3_675
O5 Zn1 Zn1 126.41(16) . 3_675
O9 Zn1 Zn1 36.24(11) . 2_765
O1 Zn1 Zn1 77.84(15) 2_765 2_765
O2 Zn1 Zn1 128.95(16) . 2_765
O5 Zn1 Zn1 121.48(16) . 2_765
Zn1 Zn1 Zn1 60.0 3_675 2_765
O9 Zn2 O6 110.08(16) . 2_765
O9 Zn2 O6 110.08(16) . 3_675
O6 Zn2 O6 108.86(16) 2_765 3_675
O9 Zn2 O6 110.08(16) . .
O6 Zn2 O6 108.85(17) 2_765 .
O6 Zn2 O6 108.86(17) 3_675 .
O4 Zn3 N1 137.3(3) . .
O4 Zn3 N3 115.8(3) . 2_665
N1 Zn3 N3 103.3(2) . 2_665
O4 Zn3 N4 96.7(3) . .
N1 Zn3 N4 95.1(2) . .
N3 Zn3 N4 96.9(2) 2_665 .
O4 Zn3 O3 60.2(3) . .
N1 Zn3 O3 98.2(3) . .
N3 Zn3 O3 99.4(3) 2_665 .
N4 Zn3 O3 156.0(3) . .
O4 Zn3 C10 30.2(3) . .
N1 Zn3 C10 121.9(3) . .
N3 Zn3 C10 108.4(3) 2_665 .
N4 Zn3 C10 126.8(3) . .
O3 Zn3 C10 30.2(3) . .
N2 Zn4 N2 90.81(19) 3_565 2_665
N2 Zn4 N2 90.81(19) 3_565 .
N2 Zn4 N2 90.81(19) 2_665 .
N2 Zn4 N5 178.1(2) 3_565 .
N2 Zn4 N5 90.2(2) 2_665 .
N2 Zn4 N5 87.6(2) . .
N2 Zn4 N5 90.2(2) 3_565 2_665
N2 Zn4 N5 87.6(2) 2_665 2_665
N2 Zn4 N5 178.1(2) . 2_665
N5 Zn4 N5 91.4(3) . 2_665
N2 Zn4 N5 87.6(2) 3_565 3_565
N2 Zn4 N5 178.1(2) 2_665 3_565
N2 Zn4 N5 90.2(2) . 3_565
N5 Zn4 N5 91.4(3) . 3_565
N5 Zn4 N5 91.4(3) 2_665 3_565
N7 Zn5 N10 98.5(2) . .
N7 Zn5 O8 116.2(4) . .
N10 Zn5 O8 139.8(4) . .
N7 Zn5 N12 95.1(2) . 3_665
N10 Zn5 N12 100.9(2) . 3_665
O8 Zn5 N12 95.8(3) . 3_665
N7 Zn5 O7 104.4(3) . .
N10 Zn5 O7 96.5(3) . .
O8 Zn5 O7 57.2(4) . .
N12 Zn5 O7 151.6(4) 3_665 .
N7 Zn5 C20 114.0(3) . .
N10 Zn5 C20 119.7(3) . .
O8 Zn5 C20 28.3(3) . .
N12 Zn5 C20 123.5(3) 3_665 .
O7 Zn5 C20 28.9(3) . .
N11 Zn6 N11 89.74(17) 3_665 2_655
N11 Zn6 N11 89.73(17) 3_665 .
N11 Zn6 N11 89.73(17) 2_655 .
N11 Zn6 N8 179.0(2) 3_665 2_655
N11 Zn6 N8 90.06(19) 2_655 2_655
N11 Zn6 N8 89.3(2) . 2_655
N11 Zn6 N8 89.3(2) 3_665 .
N11 Zn6 N8 179.0(2) 2_655 .
N11 Zn6 N8 90.06(19) . .
N8 Zn6 N8 90.9(2) 2_655 .
N11 Zn6 N8 90.05(19) 3_665 3_665
N11 Zn6 N8 89.3(2) 2_655 3_665
N11 Zn6 N8 179.0(2) . 3_665
N8 Zn6 N8 90.9(2) 2_655 3_665
N8 Zn6 N8 90.9(2) . 3_665
N9 Zn7 N9 93.9(2) 6_565 4_455
N9 Zn7 N9 93.9(2) 6_565 5
N9 Zn7 N9 93.9(2) 4_455 5
N9 Zn7 N6 179.3(2) 6_565 2_665
N9 Zn7 N6 86.0(2) 4_455 2_665
N9 Zn7 N6 86.8(2) 5 2_665
N9 Zn7 N6 86.8(2) 6_565 3_565
N9 Zn7 N6 179.3(2) 4_455 3_565
N9 Zn7 N6 86.0(2) 5 3_565
N6 Zn7 N6 93.3(3) 2_665 3_565
N9 Zn7 N6 86.0(2) 6_565 .
N9 Zn7 N6 86.8(2) 4_455 .
N9 Zn7 N6 179.3(3) 5 .
N6 Zn7 N6 93.3(3) 2_665 .
N6 Zn7 N6 93.3(3) 3_565 .
C9 O1 Zn1 128.5(5) . 3_675
C9 O2 Zn1 131.7(5) . .
C10 O3 Zn3 85.2(6) . .
C10 O4 Zn3 95.4(6) . .
C19 O5 Zn1 133.2(4) . .
C19 O6 Zn2 129.6(5) . .
C20 O7 Zn5 91.3(7) . .
C20 O8 Zn5 95.5(8) . .
Zn1 O9 Zn1 107.5(2) . 3_675
Zn1 O9 Zn1 107.5(2) . 2_765
Zn1 O9 Zn1 107.5(2) 3_675 2_765
Zn1 O9 Zn2 111.4(2) . .
Zn1 O9 Zn2 111.4(2) 3_675 .
Zn1 O9 Zn2 111.4(2) 2_765 .
N2 N1 C21 107.1(6) . .
N2 N1 Zn3 118.7(5) . .
C21 N1 Zn3 133.8(5) . .
N3 N2 N1 109.7(6) . .
N3 N2 Zn4 124.7(5) . .
N1 N2 Zn4 125.4(5) . .
N2 N3 C26 108.0(6) . .
N2 N3 Zn3 120.0(5) . 3_565
C26 N3 Zn3 132.0(5) . 3_565
C27 N4 N5 107.8(7) . .
C27 N4 Zn3 132.9(6) . .
N5 N4 Zn3 119.2(5) . .
N6 N5 N4 110.7(6) . .
N6 N5 Zn4 124.5(5) . .
N4 N5 Zn4 124.8(6) . .
N5 N6 C32 108.0(7) . .
N5 N6 Zn7 122.6(5) . .
C32 N6 Zn7 129.1(6) . .
C33 N7 N8 109.3(7) . .
C33 N7 Zn5 132.6(6) . .
N8 N7 Zn5 118.1(5) . .
N9 N8 N7 109.2(6) . .
N9 N8 Zn6 124.6(5) . .
N7 N8 Zn6 126.0(5) . .
N8 N9 C38 107.9(7) . .
N8 N9 Zn7 122.2(5) . 7_544
C38 N9 Zn7 129.9(6) . 7_544
N11 N10 C39 107.7(6) . .
N11 N10 Zn5 120.6(4) . .
C39 N10 Zn5 131.7(5) . .
N10 N11 N12 110.9(5) . .
N10 N11 Zn6 124.4(4) . .
N12 N11 Zn6 124.1(4) . .
N11 N12 C44 108.0(6) . .
N11 N12 Zn5 120.1(4) . 2_655
C44 N12 Zn5 131.9(5) . 2_655
C5 C1 C9 110.0(8) . .
C5 C1 C6 114.8(9) . .
C9 C1 C6 108.1(6) . .
C5 C1 C2 103.6(6) . .
C9 C1 C2 108.1(6) . .
C6 C1 C2 112.0(9) . .
C7 C2 C8 108.3(9) . .
C7 C2 C3 111.9(7) . .
C8 C2 C3 110.8(7) . .
C7 C2 C1 113.2(6) . .
C8 C2 C1 110.8(8) . .
C3 C2 C1 101.7(7) . .
C10 C3 C4 113.2(7) . .
C10 C3 C2 112.8(6) . .
C4 C3 C2 106.9(7) . .
C10 C3 H3B 107.9 . .
C4 C3 H3B 107.9 . .
C2 C3 H3B 107.9 . .
C5 C4 C3 105.0(7) . .
C5 C4 H4A 110.7 . .
C3 C4 H4A 110.7 . .
C5 C4 H4B 110.7 . .
C3 C4 H4B 110.7 . .
H4A C4 H4B 108.8 . .
C1 C5 C4 109.8(8) . .
C1 C5 H5A 109.7 . .
C4 C5 H5A 109.7 . .
C1 C5 H5B 109.7 . .
C4 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O1 C9 O2 124.6(6) . .
O1 C9 C1 118.3(6) . .
O2 C9 C1 117.0(7) . .
O4 C10 O3 118.8(8) . .
O4 C10 C3 119.7(8) . .
O3 C10 C3 121.5(9) . .
O4 C10 Zn3 54.5(4) . .
O3 C10 Zn3 64.7(5) . .
C3 C10 Zn3 172.3(7) . .
C16 C11 C15 113.6(7) . .
C16 C11 C19 108.9(6) . .
C15 C11 C19 108.5(7) . .
C16 C11 C12 114.7(7) . .
C15 C11 C12 102.9(6) . .
C19 C11 C12 107.9(6) . .
C18 C12 C17 110.2(8) . .
C18 C12 C13 110.5(7) . .
C17 C12 C13 112.5(7) . .
C18 C12 C11 109.4(7) . .
C17 C12 C11 113.0(6) . .
C13 C12 C11 100.9(6) . .
C14 C13 C20 114.1(6) . .
C14 C13 C12 105.3(7) . .
C20 C13 C12 116.9(7) . .
C14 C13 H13A 106.6 . .
C20 C13 H13A 106.6 . .
C12 C13 H13A 106.6 . .
C13 C14 C15 107.4(7) . .
C13 C14 H14A 110.2 . .
C15 C14 H14A 110.2 . .
C13 C14 H14B 110.2 . .
C15 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
C14 C15 C11 107.0(6) . .
C14 C15 H15A 110.3 . .
C11 C15 H15A 110.3 . .
C14 C15 H15B 110.3 . .
C11 C15 H15B 110.3 . .
H15A C15 H15B 108.6 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O5 C19 O6 126.2(6) . .
O5 C19 C11 117.0(6) . .
O6 C19 C11 116.8(7) . .
O8 C20 O7 115.9(10) . .
O8 C20 C13 121.4(9) . .
O7 C20 C13 122.3(8) . .
O8 C20 Zn5 56.1(6) . .
O7 C20 Zn5 59.9(6) . .
C13 C20 Zn5 176.1(7) . .
N1 C21 C26 106.9(6) . .
N1 C21 C22 130.8(8) . .
C26 C21 C22 122.3(8) . .
C23 C22 C21 115.4(9) . .
C23 C22 H22A 122.3 . .
C21 C22 H22A 122.3 . .
C24 C23 C22 122.6(9) . .
C24 C23 H23A 118.7 . .
C22 C23 H23A 118.7 . .
C23 C24 C25 121.9(9) . .
C23 C24 H24A 119.0 . .
C25 C24 H24A 119.0 . .
C24 C25 C26 116.7(8) . .
C24 C25 H25A 121.7 . .
C26 C25 H25A 121.7 . .
N3 C26 C21 108.4(6) . .
N3 C26 C25 130.5(7) . .
C21 C26 C25 121.1(7) . .
N4 C27 C32 107.6(7) . .
N4 C27 C28 132.7(9) . .
C32 C27 C28 119.7(8) . .
C29 C28 C27 118.5(9) . .
C29 C28 H28A 120.8 . .
C27 C28 H28A 120.8 . .
C28 C29 C30 119.8(9) . .
C28 C29 H29A 120.1 . .
C30 C29 H29A 120.1 . .
C31 C30 C29 124.6(9) . .
C31 C30 H30A 117.7 . .
C29 C30 H30A 117.7 . .
C30 C31 C32 114.3(9) . .
C30 C31 H31A 122.9 . .
C32 C31 H31A 122.9 . .
N6 C32 C27 106.0(7) . .
N6 C32 C31 130.9(9) . .
C27 C32 C31 123.1(8) . .
N7 C33 C38 107.2(6) . .
N7 C33 C34 132.6(8) . .
C38 C33 C34 120.2(8) . .
C35 C34 C33 116.4(8) . .
C35 C34 H34A 121.8 . .
C33 C34 H34A 121.8 . .
C36 C35 C34 122.7(8) . .
C36 C35 H35A 118.7 . .
C34 C35 H35A 118.7 . .
C37 C36 C35 121.6(9) . .
C37 C36 H36A 119.2 . .
C35 C36 H36A 119.2 . .
C36 C37 C38 117.0(8) . .
C36 C37 H37A 121.5 . .
C38 C37 H37A 121.5 . .
N9 C38 C33 106.4(6) . .
N9 C38 C37 131.5(8) . .
C33 C38 C37 122.1(7) . .
N10 C39 C40 131.0(7) . .
N10 C39 C44 106.6(6) . .
C40 C39 C44 122.4(7) . .
C41 C40 C39 116.2(8) . .
C41 C40 H40A 121.9 . .
C39 C40 H40A 121.9 . .
C40 C41 C42 121.7(8) . .
C40 C41 H41A 119.2 . .
C42 C41 H41A 119.2 . .
C43 C42 C41 122.6(9) . .
C43 C42 H42A 118.7 . .
C41 C42 H42A 118.7 . .
C42 C43 C44 116.8(8) . .
C42 C43 H43A 121.6 . .
C44 C43 H43A 121.6 . .
N12 C44 C43 133.0(8) . .
N12 C44 C39 106.7(6) . .
C43 C44 C39 120.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.922(3) .
Zn1 O1 1.933(5) 2_765
Zn1 O2 1.938(5) .
Zn1 O5 1.952(5) .
Zn1 Zn1 3.1002(13) 3_675
Zn1 Zn1 3.1003(13) 2_765
Zn2 O9 1.965(7) .
Zn2 O6 1.973(5) 2_765
Zn2 O6 1.973(5) 3_675
Zn2 O6 1.973(5) .
Zn3 O4 2.006(6) .
Zn3 N1 2.015(6) .
Zn3 N3 2.014(6) 2_665
Zn3 N4 2.029(7) .
Zn3 O3 2.226(8) .
Zn3 C10 2.454(9) .
Zn4 N2 2.183(6) 3_565
Zn4 N2 2.183(6) 2_665
Zn4 N2 2.183(6) .
Zn4 N5 2.189(7) .
Zn4 N5 2.189(7) 2_665
Zn4 N5 2.189(7) 3_565
Zn5 N7 2.037(7) .
Zn5 N10 2.039(6) .
Zn5 O8 2.056(10) .
Zn5 N12 2.060(6) 3_665
Zn5 O7 2.132(10) .
Zn5 C20 2.465(9) .
Zn6 N11 2.205(6) 3_665
Zn6 N11 2.205(6) 2_655
Zn6 N11 2.205(6) .
Zn6 N8 2.209(6) 2_655
Zn6 N8 2.210(6) .
Zn6 N8 2.210(6) 3_665
Zn7 N9 2.158(7) 6_565
Zn7 N9 2.158(7) 4_455
Zn7 N9 2.158(7) 5
Zn7 N6 2.163(7) 2_665
Zn7 N6 2.163(7) 3_565
Zn7 N6 2.163(7) .
O1 C9 1.255(9) .
O1 Zn1 1.933(5) 3_675
O2 C9 1.261(9) .
O3 C10 1.238(11) .
O4 C10 1.238(12) .
O5 C19 1.244(9) .
O6 C19 1.237(9) .
O7 C20 1.191(12) .
O8 C20 1.175(12) .
O9 Zn1 1.922(3) 3_675
O9 Zn1 1.922(3) 2_765
N1 N2 1.341(9) .
N1 C21 1.373(10) .
N2 N3 1.335(8) .
N3 C26 1.339(10) .
N3 Zn3 2.014(6) 3_565
N4 C27 1.318(10) .
N4 N5 1.347(10) .
N5 N6 1.287(10) .
N6 C32 1.370(11) .
N7 C33 1.298(10) .
N7 N8 1.350(9) .
N8 N9 1.317(9) .
N9 C38 1.357(9) .
N9 Zn7 2.158(7) 7_544
N10 N11 1.319(8) .
N10 C39 1.360(9) .
N11 N12 1.333(8) .
N12 C44 1.347(10) .
N12 Zn5 2.060(6) 2_655
C1 C5 1.512(15) .
C1 C9 1.528(10) .
C1 C6 1.549(12) .
C1 C2 1.591(12) .
C2 C7 1.499(14) .
C2 C8 1.524(12) .
C2 C3 1.544(10) .
C3 C10 1.524(11) .
C3 C4 1.529(10) .
C3 H3B 0.9800 .
C4 C5 1.523(10) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C11 C16 1.504(12) .
C11 C15 1.537(12) .
C11 C19 1.552(9) .
C11 C12 1.589(10) .
C12 C18 1.514(11) .
C12 C17 1.539(12) .
C12 C13 1.540(12) .
C13 C14 1.511(12) .
C13 C20 1.532(11) .
C13 H13A 0.9800 .
C14 C15 1.513(12) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C21 C26 1.365(11) .
C21 C22 1.391(9) .
C22 C23 1.387(10) .
C22 H22A 0.9300 .
C23 C24 1.359(10) .
C23 H23A 0.9300 .
C24 C25 1.367(10) .
C24 H24A 0.9300 .
C25 C26 1.398(9) .
C25 H25A 0.9300 .
C27 C32 1.390(13) .
C27 C28 1.399(9) .
C28 C29 1.379(10) .
C28 H28A 0.9300 .
C29 C30 1.387(10) .
C29 H29A 0.9300 .
C30 C31 1.376(10) .
C30 H30A 0.9300 .
C31 C32 1.409(10) .
C31 H31A 0.9300 .
C33 C38 1.406(12) .
C33 C34 1.408(9) .
C34 C35 1.399(10) .
C34 H34A 0.9300 .
C35 C36 1.392(10) .
C35 H35A 0.9300 .
C36 C37 1.367(9) .
C36 H36A 0.9300 .
C37 C38 1.410(9) .
C37 H37A 0.9300 .
C39 C40 1.399(9) .
C39 C44 1.407(11) .
C40 C41 1.382(9) .
C40 H40A 0.9300 .
C41 C42 1.388(10) .
C41 H41A 0.9300 .
C42 C43 1.385(10) .
C42 H42A 0.9300 .
C43 C44 1.396(9) .
C43 H43A 0.9300 .
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 0.000 0.000 0.320 256 36 ' '
2 0.000 0.000 0.691 162 30 ' '
3 0.333 0.667 -0.013 261 36 ' '
4 0.333 0.667 0.358 161 30 ' '
5 0.667 0.333 0.654 259 36 ' '
6 0.667 0.333 0.024 163 30 ' '
