#------------------------------------------------------------------------------
#$Date: 2017-10-11 05:41:46 +0300 (Wed, 11 Oct 2017) $
#$Revision: 201906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/44/7044461.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_7044461
loop_
_publ_author_name
'Ma, Yunsheng'
'Harada, Yuki'
'Hori, Akihiro'
'Hijikata, Yuh'
'Li, Liangchun'
'Matsuda, Ryotaro'
_publ_section_title
;
 Tuning the Flexibility of Interpenetrated Frameworks by Small Difference
 in Fluorene Moiety
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03338A
_journal_year                    2017
_chemical_formula_moiety         'C40 H24 N2 O8 Zn2'
_chemical_formula_sum            'C40 H24 N2 O8 Zn2'
_chemical_formula_weight         791.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-17 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.678(7)
_cell_length_b                   22.527(5)
_cell_length_c                   19.532(4)
_cell_measurement_reflns_used    14864
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.0247
_cell_measurement_theta_min      1.4574
_cell_volume                     12296(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.8675
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    0.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;The unit cell contains 5 DMF and 2 H2O molecules which have been treated as 
 a diffuse contribution to the overall scattering without 
 specific atom positions by squeeze/platon.
;
_refine_diff_density_max         2.045
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         10771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1501P)²+10.8899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                8500
_reflns_number_total             10771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03338a2.cif
_cod_data_source_block           zn_sqr
_cod_original_cell_volume        12296(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7044461
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.694559(12) 0.736185(13) 0.58337(2) 0.01844(16) Uani 1 1 d . . .
Zn2 Zn 0.591776(12) 0.764192(13) 0.48282(2) 0.01889(16) Uani 1 1 d . . .
N1 N 0.76718(10) 0.73065(10) 0.65821(17) 0.0228(6) Uani 1 1 d . . .
O1 O 0.67776(8) 0.68080(11) 0.64466(15) 0.0374(6) Uani 1 1 d . . .
O2 O 0.60063(9) 0.70525(12) 0.56817(16) 0.0408(6) Uani 1 1 d . . .
O3 O 0.67199(8) 0.32873(11) 0.99521(14) 0.0367(6) Uani 1 1 d . . .
O4 O 0.59419(9) 0.30673(11) 0.91962(16) 0.0412(6) Uani 1 1 d . . .
O5 O 0.68528(9) 0.80762(12) 0.63738(17) 0.0417(6) Uani 1 1 d . . .
O6 O 0.60765(9) 0.83151(11) 0.56269(15) 0.0413(6) Uani 1 1 d . . .
O7 O 0.69112(8) 1.20507(11) 1.00134(14) 0.0360(6) Uani 1 1 d . . .
O8 O 0.61318(8) 1.18367(11) 0.92399(15) 0.0363(6) Uani 1 1 d . . .
C1 C 0.66158(12) 0.59314(18) 0.7269(2) 0.0404(9) Uani 1 1 d . . .
H1 H 0.6932 0.6005 0.7452 0.049 Uiso 1 1 calc R . .
C2 C 0.62466(12) 0.62786(16) 0.6646(2) 0.0361(8) Uani 1 1 d . . .
C3 C 0.57784(14) 0.6177(2) 0.6401(3) 0.0589(13) Uani 1 1 d . . .
H3 H 0.5536 0.6421 0.6003 0.071 Uiso 1 1 calc R . .
C4 C 0.56625(14) 0.5719(2) 0.6736(3) 0.0626(14) Uani 1 1 d . . .
H4 H 0.5347 0.5651 0.6562 0.075 Uiso 1 1 calc R . .
C5 C 0.56435(13) 0.4569(2) 0.7739(3) 0.0509(11) Uani 1 1 d . . .
H5 H 0.5331 0.4698 0.7369 0.061 Uiso 1 1 calc R . .
C6 C 0.57354(13) 0.40827(17) 0.8248(2) 0.0416(9) Uani 1 1 d . . .
H6 H 0.5482 0.3880 0.8205 0.050 Uiso 1 1 calc R . .
C7 C 0.62060(12) 0.38962(14) 0.8823(2) 0.0287(7) Uani 1 1 d . . .
C8 C 0.65878(12) 0.41912(16) 0.8882(2) 0.0331(8) Uani 1 1 d . . .
H8 H 0.6901 0.4070 0.9263 0.040 Uiso 1 1 calc R . .
C9 C 0.68438(14) 0.5039(2) 0.8294(3) 0.0524(12) Uani 1 1 d . . .
H9A H 0.7019 0.4800 0.8135 0.063 Uiso 1 1 calc R . .
H9B H 0.7068 0.5244 0.8807 0.063 Uiso 1 1 calc R . .
C10 C 0.65050(13) 0.54750(17) 0.7611(2) 0.0396(9) Uani 1 1 d . . .
C11 C 0.60344(12) 0.53637(19) 0.7342(2) 0.0408(9) Uani 1 1 d . . .
C12 C 0.60192(12) 0.48595(16) 0.7788(2) 0.0377(8) Uani 1 1 d . . .
C13 C 0.64915(12) 0.46701(16) 0.8361(2) 0.0362(8) Uani 1 1 d . . .
C14 C 0.63546(12) 0.67529(15) 0.62335(19) 0.0304(7) Uani 1 1 d . . .
C15 C 0.62971(11) 0.33809(14) 0.93699(19) 0.0254(7) Uani 1 1 d . . .
C16 C 0.62418(13) 0.92304(16) 0.6711(2) 0.0375(8) Uani 1 1 d . . .
H16 H 0.5926 0.9110 0.6347 0.045 Uiso 1 1 calc R . .
C17 C 0.66098(13) 0.89294(17) 0.6746(2) 0.0401(9) Uani 1 1 d . . .
C18 C 0.70853(14) 0.9115(2) 0.7292(3) 0.0600(13) Uani 1 1 d . . .
H18 H 0.7330 0.8912 0.7306 0.072 Uiso 1 1 calc R . .
C19 C 0.71945(14) 0.9595(2) 0.7811(3) 0.0626(14) Uani 1 1 d . . .
H19 H 0.7510 0.9716 0.8174 0.075 Uiso 1 1 calc R . .
C20 C 0.72140(13) 1.07285(17) 0.8890(2) 0.0416(9) Uani 1 1 d . . .
H20 H 0.7526 1.0650 0.9054 0.050 Uiso 1 1 calc R . .
C21 C 0.71163(12) 1.11748(16) 0.9256(2) 0.0370(8) Uani 1 1 d . . .
H21 H 0.7366 1.1403 0.9669 0.044 Uiso 1 1 calc R . .
C22 C 0.66478(11) 1.12901(14) 0.90161(19) 0.0295(7) Uani 1 1 d . . .
C23 C 0.62643(12) 1.09716(16) 0.8373(2) 0.0337(8) Uani 1 1 d . . .
H23 H 0.5951 1.1060 0.8195 0.040 Uiso 1 1 calc R . .
C24 C 0.60157(13) 1.01061(18) 0.7308(2) 0.0413(9) Uani 1 1 d . . .
H24A H 0.5828 0.9878 0.7452 0.050 Uiso 1 1 calc R . .
H24B H 0.5802 1.0325 0.6804 0.050 Uiso 1 1 calc R . .
C25 C 0.63481(12) 0.97122(16) 0.7223(2) 0.0376(8) Uani 1 1 d . . .
C26 C 0.68260(13) 0.98907(17) 0.7779(2) 0.0435(9) Uani 1 1 d . . .
C27 C 0.68327(12) 1.03972(17) 0.8266(2) 0.0374(8) Uani 1 1 d . . .
C28 C 0.63628(12) 1.05197(16) 0.8007(2) 0.0363(8) Uani 1 1 d . . .
C29 C 0.65068(13) 0.83966(15) 0.6211(2) 0.0355(8) Uani 1 1 d . . .
C30 C 0.65558(11) 1.17615(14) 0.94542(19) 0.0274(7) Uani 1 1 d . . .
C31 C 0.79383(13) 0.76426(14) 0.6430(2) 0.0351(8) Uani 1 1 d . . .
H31 H 0.7786 0.7893 0.5974 0.042 Uiso 1 1 calc R . .
C32 C 0.84298(13) 0.76350(15) 0.6919(2) 0.0359(9) Uani 1 1 d . . .
H32 H 0.8604 0.7876 0.6791 0.043 Uiso 1 1 calc R . .
C33 C 0.86627(11) 0.72700(15) 0.7597(2) 0.0273(7) Uani 1 1 d . A .
C34 C 0.83838(11) 0.69117(16) 0.7755(2) 0.0355(8) Uani 1 1 d . . .
H34 H 0.8528 0.6653 0.8202 0.043 Uiso 1 1 calc R . .
C35 C 0.78937(12) 0.69458(16) 0.7241(2) 0.0344(8) Uani 1 1 d . . .
H35 H 0.7710 0.6711 0.7353 0.041 Uiso 1 1 calc R . .
C36 C 0.91991(11) 0.72523(15) 0.8128(2) 0.0280(7) Uani 1 1 d . . .
C37A C 0.9462(2) 0.7363(5) 0.7803(4) 0.056(3) Uani 0.619(11) 1 d P A 1
H37A H 0.9310 0.7414 0.7238 0.067 Uiso 0.619(11) 1 calc PR A 1
C38A C 0.9950(2) 0.7397(5) 0.8321(5) 0.065(4) Uani 0.619(11) 1 d P A 1
H38A H 1.0120 0.7514 0.8097 0.078 Uiso 0.619(11) 1 calc PR A 1
C39A C 0.9944(3) 0.7089(5) 0.9413(6) 0.051(2) Uani 0.619(11) 1 d P A 1
H39A H 1.0111 0.6971 0.9963 0.061 Uiso 0.619(11) 1 calc PR A 1
C40A C 0.9451(3) 0.7061(5) 0.8952(6) 0.056(3) Uani 0.619(11) 1 d P A 1
H40A H 0.9290 0.6920 0.9181 0.067 Uiso 0.619(11) 1 calc PR A 1
C38B C 0.9938(3) 0.7759(5) 0.8661(7) 0.036(3) Uani 0.381(11) 1 d P A 2
H38B H 1.0105 0.8103 0.8711 0.044 Uiso 0.381(11) 1 calc PR A 2
C37B C 0.9451(4) 0.7766(6) 0.8137(9) 0.051(4) Uani 0.381(11) 1 d P A 2
H37B H 0.9290 0.8092 0.7801 0.061 Uiso 0.381(11) 1 calc PR A 2
C39B C 0.9958(4) 0.6839(6) 0.9125(9) 0.038(3) Uani 0.381(11) 1 d P A 2
H39B H 1.0122 0.6515 0.9462 0.046 Uiso 0.381(11) 1 calc PR A 2
C40B C 0.9458(4) 0.6834(6) 0.8642(9) 0.040(3) Uani 0.381(11) 1 d P A 2
H40B H 0.9302 0.6513 0.8692 0.048 Uiso 0.381(11) 1 calc PR A 2
N2 N 1.01929(10) 0.72763(11) 0.91136(17) 0.0246(6) Uani 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
O1 Zn1 O7 163.78(10) . 6_575
O1 Zn1 N1 99.13(10) . .
O7 Zn1 N1 97.07(10) 6_575 .
O1 Zn1 O5 90.36(11) . .
O7 Zn1 O5 86.35(12) 6_575 .
N1 Zn1 O5 98.41(10) . .
O1 Zn1 O3 87.83(11) . 6_565
O7 Zn1 O3 88.34(11) 6_575 6_565
N1 Zn1 O3 107.01(10) . 6_565
O5 Zn1 O3 154.48(10) . 6_565
O2 Zn2 O6 90.14(12) . .
O2 Zn2 O8 155.49(10) . 6_575
O6 Zn2 O8 88.76(11) . 6_575
O2 Zn2 N2 101.17(11) . 8_465
O6 Zn2 N2 99.25(11) . 8_465
O8 Zn2 N2 103.17(10) 6_575 8_465
O2 Zn2 O4 86.98(12) . 6_565
O6 Zn2 O4 165.40(10) . 6_565
O8 Zn2 O4 87.95(11) 6_575 6_565
N2 Zn2 O4 95.35(11) 8_465 6_565
C31 N1 C35 118.4(3) . .
C31 N1 Zn1 119.7(2) . .
C35 N1 Zn1 121.9(2) . .
C14 O1 Zn1 120.7(2) . .
C14 O2 Zn2 134.3(2) . .
C15 O3 Zn1 125.8(2) . 6_566
C15 O4 Zn2 128.7(2) . 6_566
C29 O5 Zn1 135.4(2) . .
C29 O6 Zn2 118.8(2) . .
C30 O7 Zn1 128.9(2) . 6_576
C30 O8 Zn2 125.8(2) . 6_576
C10 C1 C2 119.2(3) . .
C10 C1 H1 120.4 . .
C2 C1 H1 120.4 . .
C3 C2 C1 119.7(3) . .
C3 C2 C14 120.1(3) . .
C1 C2 C14 120.1(3) . .
C2 C3 C4 121.6(4) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C3 C4 C11 118.0(4) . .
C3 C4 H4 121.0 . .
C11 C4 H4 121.0 . .
C12 C5 C6 119.6(3) . .
C12 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C7 120.6(3) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 120.2(3) . .
C8 C7 C15 120.1(3) . .
C6 C7 C15 119.8(3) . .
C7 C8 C13 118.8(3) . .
C7 C8 H8 120.6 . .
C13 C8 H8 120.6 . .
C13 C9 C10 100.9(3) . .
C13 C9 H9A 111.6 . .
C10 C9 H9A 111.6 . .
C13 C9 H9B 111.6 . .
C10 C9 H9B 111.6 . .
H9A C9 H9B 109.4 . .
C1 C10 C11 120.7(3) . .
C1 C10 C9 128.7(3) . .
C11 C10 C9 110.6(3) . .
C10 C11 C4 120.7(4) . .
C10 C11 C12 109.3(3) . .
C4 C11 C12 130.0(3) . .
C5 C12 C13 119.9(3) . .
C5 C12 C11 131.9(3) . .
C13 C12 C11 108.2(3) . .
C8 C13 C12 121.0(3) . .
C8 C13 C9 128.0(3) . .
C12 C13 C9 111.0(3) . .
O1 C14 O2 125.3(3) . .
O1 C14 C2 117.7(3) . .
O2 C14 C2 116.9(3) . .
O3 C15 O4 125.4(3) . .
O3 C15 C7 117.3(3) . .
O4 C15 C7 117.3(3) . .
C17 C16 C25 119.2(3) . .
C17 C16 H16 120.4 . .
C25 C16 H16 120.4 . .
C16 C17 C18 120.2(3) . .
C16 C17 C29 120.4(3) . .
C18 C17 C29 119.4(3) . .
C19 C18 C17 120.9(4) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C26 C19 C18 118.7(4) . .
C26 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C21 C20 C27 118.3(3) . .
C21 C20 H20 120.8 . .
C27 C20 H20 120.8 . .
C20 C21 C22 121.0(3) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C23 C22 C21 120.7(3) . .
C23 C22 C30 119.7(3) . .
C21 C22 C30 119.6(3) . .
C28 C23 C22 118.3(3) . .
C28 C23 H23 120.9 . .
C22 C23 H23 120.9 . .
C25 C24 C28 102.3(3) . .
C25 C24 H24A 111.3 . .
C28 C24 H24A 111.3 . .
C25 C24 H24B 111.3 . .
C28 C24 H24B 111.3 . .
H24A C24 H24B 109.2 . .
C16 C25 C26 120.4(3) . .
C16 C25 C24 129.3(3) . .
C26 C25 C24 110.3(3) . .
C19 C26 C25 120.7(3) . .
C19 C26 C27 130.8(3) . .
C25 C26 C27 108.5(3) . .
C28 C27 C20 121.1(3) . .
C28 C27 C26 108.2(3) . .
C20 C27 C26 130.7(3) . .
C23 C28 C27 120.5(3) . .
C23 C28 C24 128.8(3) . .
C27 C28 C24 110.7(3) . .
O5 C29 O6 125.7(3) . .
O5 C29 C17 117.6(3) . .
O6 C29 C17 116.7(3) . .
O8 C30 O7 124.9(3) . .
O8 C30 C22 117.6(3) . .
O7 C30 C22 117.5(3) . .
N1 C31 C32 122.7(3) . .
N1 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
C33 C32 C31 119.7(3) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 117.8(3) . .
C32 C33 C36 120.2(3) . .
C34 C33 C36 122.0(3) . .
C35 C34 C33 119.2(3) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
N1 C35 C34 122.3(3) . .
N1 C35 H35 118.9 . .
C34 C35 H35 118.9 . .
C37A C36 C40B 99.3(7) . .
C37A C36 C40A 117.0(5) . .
C40B C36 C40A 34.3(6) . .
C37A C36 C37B 47.6(6) . .
C40B C36 C37B 116.2(7) . .
C40A C36 C37B 105.0(7) . .
C37A C36 C33 121.0(4) . .
C40B C36 C33 125.8(6) . .
C40A C36 C33 121.7(4) . .
C37B C36 C33 117.7(5) . .
C36 C37A C38A 119.2(6) . .
C36 C37A H37A 120.4 . .
C38A C37A H37A 120.4 . .
N2 C38A C37A 124.1(6) . .
N2 C38A H38A 118.0 . .
C37A C38A H38A 118.0 . .
N2 C39A C40A 123.5(7) . .
N2 C39A H39A 118.3 . .
C40A C39A H39A 118.3 . .
C36 C40A C39A 118.2(7) . .
C36 C40A H40A 120.9 . .
C39A C40A H40A 120.9 . .
N2 C38B C37B 123.7(9) . .
N2 C38B H38B 118.2 . .
C37B C38B H38B 118.2 . .
C38B C37B C36 117.1(9) . .
C38B C37B H37B 121.4 . .
C36 C37B H37B 121.4 . .
N2 C39B C40B 121.4(9) . .
N2 C39B H39B 119.3 . .
C40B C39B H39B 119.3 . .
C36 C40B C39B 123.7(10) . .
C36 C40B H40B 118.2 . .
C39B C40B H40B 118.2 . .
C38B N2 C38A 46.9(5) . .
C38B N2 C39B 117.2(7) . .
C38A N2 C39B 101.3(7) . .
C38B N2 C39A 102.4(7) . .
C38A N2 C39A 116.9(5) . .
C39B N2 C39A 36.5(6) . .
C38B N2 Zn2 117.0(5) . 8_566
C38A N2 Zn2 120.6(3) . 8_566
C39B N2 Zn2 125.3(5) . 8_566
C39A N2 Zn2 122.5(4) . 8_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.016(2) .
Zn1 O7 2.031(2) 6_575
Zn1 N1 2.036(3) .
Zn1 O5 2.042(2) .
Zn1 O3 2.054(2) 6_565
Zn2 O2 2.019(2) .
Zn2 O6 2.022(2) .
Zn2 O8 2.035(2) 6_575
Zn2 N2 2.034(3) 8_465
Zn2 O4 2.048(2) 6_565
N1 C31 1.329(4) .
N1 C35 1.342(4) .
O1 C14 1.247(4) .
O2 C14 1.258(4) .
O3 C15 1.248(4) .
O3 Zn1 2.054(2) 6_566
O4 C15 1.262(4) .
O4 Zn2 2.048(2) 6_566
O5 C29 1.251(4) .
O6 C29 1.261(4) .
O7 C30 1.261(4) .
O7 Zn1 2.031(2) 6_576
O8 C30 1.256(4) .
O8 Zn2 2.035(2) 6_576
C1 C10 1.386(5) .
C1 C2 1.396(5) .
C1 H1 0.9300 .
C2 C3 1.388(5) .
C2 C14 1.500(5) .
C3 C4 1.388(6) .
C3 H3 0.9300 .
C4 C11 1.399(5) .
C4 H4 0.9300 .
C5 C12 1.379(5) .
C5 C6 1.393(5) .
C5 H5 0.9300 .
C6 C7 1.401(5) .
C6 H6 0.9300 .
C7 C8 1.393(5) .
C7 C15 1.489(4) .
C8 C13 1.392(5) .
C8 H8 0.9300 .
C9 C13 1.513(5) .
C9 C10 1.531(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.386(5) .
C11 C12 1.449(5) .
C12 C13 1.406(5) .
C16 C17 1.381(5) .
C16 C25 1.381(5) .
C16 H16 0.9300 .
C17 C18 1.404(5) .
C17 C29 1.499(5) .
C18 C19 1.384(5) .
C18 H18 0.9300 .
C19 C26 1.379(5) .
C19 H19 0.9300 .
C20 C21 1.376(5) .
C20 C27 1.394(5) .
C20 H20 0.9300 .
C21 C22 1.397(5) .
C21 H21 0.9300 .
C22 C23 1.396(5) .
C22 C30 1.500(4) .
C23 C28 1.387(5) .
C23 H23 0.9300 .
C24 C25 1.509(5) .
C24 C28 1.522(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.407(5) .
C26 C27 1.478(5) .
C27 C28 1.394(5) .
C31 C32 1.374(5) .
C31 H31 0.9300 .
C32 C33 1.373(5) .
C32 H32 0.9300 .
C33 C34 1.397(5) .
C33 C36 1.500(5) .
C34 C35 1.374(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37A 1.369(8) .
C36 C40B 1.294(13) .
C36 C40A 1.404(9) .
C36 C37B 1.430(12) .
C37A C38A 1.369(9) .
C37A H37A 0.9300 .
C38A N2 1.315(7) .
C38A H38A 0.9300 .
C39A N2 1.332(8) .
C39A C40A 1.378(11) .
C39A H39A 0.9300 .
C40A H40A 0.9300 .
C38B N2 1.361(10) .
C38B C37B 1.365(14) .
C38B H38B 0.9300 .
C37B H37B 0.9300 .
C39B N2 1.272(11) .
C39B C40B 1.398(17) .
C39B H39B 0.9300 .
C40B H40B 0.9300 .
N2 Zn2 2.034(3) 8_566
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 -0.004 -0.004 -0.004 6893 1243 ' '
