#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/20/7222054.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_7222054
loop_
_publ_author_name
'Wang, Yu-Ling'
'Chen, Lin'
'Liu, Qing-Yan'
'Du, Zi-Yi'
'Yao, Yang'
_publ_section_title
;
 Coexistence of a pair of enantiomorphic forms of chiral quartz nets with
 an interpenetrating mode in a centrosymmetric coordination polymer
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7628
_journal_paper_doi               10.1039/C5CE01400J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C84 H54 N12 O12 Zn3'
_chemical_formula_weight         1619.50
_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_block_doi                 10.5517/cc1j3jgm
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-29 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.220(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.070(2)
_cell_length_b                   21.1700(12)
_cell_length_c                   17.8547(11)
_cell_measurement_temperature    296(2)
_cell_volume                     13630.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54258
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.8060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
These peaks belong to the DMF solvet molecules
which are highly disordered. 
;
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         15704
_refine_ls_number_restraints     1291
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0715
_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)+(0.1067P)²+0.1683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                6724
_reflns_number_total             15704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01400j2.cif
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7222053--7222054.cif.
;
_cod_original_cell_volume        13630.6(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7222054
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 0.246811(12) 0.340626(18) 0.58834(3) 0.06130(18) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.58074(3) 0.2500 0.0621(2) Uani 1 2 d S . .
O1 O 0.29356(7) 0.35555(14) 0.53977(16) 0.0801(8) Uani 1 1 d U . .
O2 O 0.27724(8) 0.45574(15) 0.53525(18) 0.0937(10) Uani 1 1 d U . .
O3 O 0.00734(14) 0.1642(2) 0.3478(3) 0.1435(15) Uani 1 1 d U . .
O4 O 0.04905(13) 0.1166(2) 0.2880(2) 0.1394(17) Uani 1 1 d U . .
O5 O 0.24662(10) 0.25019(14) 0.61121(19) 0.0927(9) Uani 1 1 d U . .
O6 O 0.28281(13) 0.2750(2) 0.7007(3) 0.1480(16) Uani 1 1 d U . .
N1 N 0.43947(9) 0.47360(15) 0.4017(2) 0.0713(9) Uani 1 1 d . . .
N2 N 0.47974(8) 0.52120(15) 0.32672(18) 0.0671(9) Uani 1 1 d . . .
N3 N 0.14984(10) 0.31597(15) 0.4620(2) 0.0786(10) Uani 1 1 d . . .
N4 N 0.20125(8) 0.34792(13) 0.52074(19) 0.0651(9) Uani 1 1 d . . .
N5 N 0.27266(14) -0.02221(17) 0.7505(3) 0.1216(16) Uani 1 1 d U . .
N6 N 0.26751(11) -0.10543(16) 0.8244(2) 0.0927(12) Uani 1 1 d U . .
C1 C 0.33579(11) 0.42857(19) 0.4901(2) 0.0727(10) Uani 1 1 d U . .
C2 C 0.36190(12) 0.3822(2) 0.4767(3) 0.0838(12) Uani 1 1 d U . .
H2A H 0.3564 0.3403 0.4878 0.101 Uiso 1 1 calc R . .
C3 C 0.39532(12) 0.3968(2) 0.4477(3) 0.0852(11) Uani 1 1 d U . .
H3A H 0.4126 0.3652 0.4388 0.102 Uiso 1 1 calc R . .
C4 C 0.40348(11) 0.4587(2) 0.4317(2) 0.0729(10) Uani 1 1 d U . .
C5 C 0.37848(11) 0.5053(2) 0.4423(3) 0.0793(11) Uani 1 1 d U . .
H5A H 0.3839 0.5468 0.4296 0.095 Uiso 1 1 calc R . .
C6 C 0.34459(12) 0.4899(2) 0.4724(3) 0.0822(11) Uani 1 1 d U . .
H6A H 0.3274 0.5218 0.4808 0.099 Uiso 1 1 calc R . .
C7 C 0.29908(12) 0.4135(2) 0.5240(3) 0.0731(11) Uani 1 1 d U . .
C8 C 0.44453(11) 0.51483(19) 0.3451(3) 0.0728(10) Uani 1 1 d U . .
H8A H 0.4252 0.5366 0.3214 0.087 Uiso 1 1 calc R . .
C9 C 0.49890(11) 0.47992(19) 0.3753(2) 0.0712(10) Uani 1 1 d U . .
C10 C 0.53664(12) 0.4686(2) 0.3817(3) 0.0819(11) Uani 1 1 d U . .
H10A H 0.5538 0.4881 0.3512 0.098 Uiso 1 1 calc R . .
C11 C 0.54681(13) 0.4262(2) 0.4366(3) 0.0946(13) Uani 1 1 d U . .
H11A H 0.5717 0.4152 0.4411 0.114 Uiso 1 1 calc R . .
C12 C 0.52327(15) 0.3998(2) 0.4836(3) 0.1012(14) Uani 1 1 d U . .
H12A H 0.5326 0.3732 0.5209 0.121 Uiso 1 1 calc R . .
C13 C 0.48512(14) 0.4106(2) 0.4792(3) 0.0904(12) Uani 1 1 d U . .
H13A H 0.4687 0.3919 0.5120 0.108 Uiso 1 1 calc R . .
C14 C 0.47352(11) 0.45081(19) 0.4227(2) 0.0708(10) Uani 1 1 d U . .
C15 C 0.06957(16) 0.1973(2) 0.3677(3) 0.0992(14) Uani 1 1 d U . .
C16 C 0.10601(17) 0.1916(2) 0.3442(3) 0.1090(14) Uani 1 1 d U . .
H16A H 0.1121 0.1614 0.3086 0.131 Uiso 1 1 calc R . .
C17 C 0.13395(15) 0.2323(2) 0.3750(3) 0.0994(13) Uani 1 1 d U . .
H17A H 0.1583 0.2302 0.3593 0.119 Uiso 1 1 calc R . .
C18 C 0.12345(14) 0.2741(2) 0.4280(3) 0.0875(11) Uani 1 1 d U . .
C19 C 0.08711(15) 0.2759(2) 0.4518(3) 0.1038(13) Uani 1 1 d U . .
H19A H 0.0806 0.3033 0.4901 0.125 Uiso 1 1 calc R . .
C20 C 0.06092(15) 0.2377(3) 0.4192(3) 0.1064(14) Uani 1 1 d U . .
H20A H 0.0364 0.2406 0.4342 0.128 Uiso 1 1 calc R . .
C21 C 0.0397(2) 0.1549(3) 0.3283(4) 0.1116(16) Uani 1 1 d U . .
C22 C 0.18272(12) 0.29951(18) 0.4938(2) 0.0733(10) Uani 1 1 d U . .
H22A H 0.1913 0.2581 0.4962 0.088 Uiso 1 1 calc R . .
C23 C 0.17865(12) 0.39982(19) 0.5080(3) 0.0838(11) Uani 1 1 d U . .
C24 C 0.18387(14) 0.4639(2) 0.5277(3) 0.1039(14) Uani 1 1 d U . .
H24A H 0.2052 0.4777 0.5528 0.125 Uiso 1 1 calc R . .
C25 C 0.15599(16) 0.5044(2) 0.5079(4) 0.1151(15) Uani 1 1 d U . .
H25A H 0.1580 0.5468 0.5208 0.138 Uiso 1 1 calc R . .
C26 C 0.12430(15) 0.4833(2) 0.4684(4) 0.1137(15) Uani 1 1 d U . .
H26A H 0.1064 0.5128 0.4540 0.136 Uiso 1 1 calc R . .
C27 C 0.11860(14) 0.4218(2) 0.4504(3) 0.1070(13) Uani 1 1 d U . .
H27A H 0.0973 0.4082 0.4250 0.128 Uiso 1 1 calc R . .
C28 C 0.14618(13) 0.3810(2) 0.4720(3) 0.0872(11) Uani 1 1 d U . .
C29 C 0.26535(13) 0.16859(14) 0.6875(3) 0.1279(16) Uani 1 1 d GU . .
C30 C 0.24812(13) 0.1232(2) 0.6426(2) 0.1445(17) Uani 1 1 d GU A .
H30A H 0.2352 0.1352 0.5994 0.173 Uiso 1 1 calc R . .
C31 C 0.25026(13) 0.05974(18) 0.6624(2) 0.1549(16) Uani 1 1 d GU . .
H31A H 0.2387 0.0294 0.6324 0.186 Uiso 1 1 calc R A .
C32 C 0.26963(13) 0.04175(14) 0.7271(2) 0.1301(14) Uani 1 1 d GU A .
C33 C 0.28686(13) 0.0872(2) 0.7720(2) 0.1581(17) Uani 1 1 d GU . .
H33A H 0.2998 0.0751 0.8152 0.190 Uiso 1 1 calc R A .
C34 C 0.28472(13) 0.15059(18) 0.7522(2) 0.1628(19) Uani 1 1 d GU A .
H34A H 0.2962 0.1810 0.7822 0.195 Uiso 1 1 calc R . .
C35 C 0.2643(2) 0.2357(3) 0.6629(4) 0.1166(15) Uani 1 1 d U . .
C36 C 0.25765(16) -0.0476(2) 0.8092(3) 0.1107(13) Uani 1 1 d U A .
H36 H 0.2409 -0.0257 0.8384 0.133 Uiso 1 1 calc R . .
C37A C 0.2862(2) -0.1217(4) 0.7593(5) 0.1324(19) Uani 0.533(6) 1 d PGU A 1
C38A C 0.3072(3) -0.1753(4) 0.7457(5) 0.1393(19) Uani 0.533(6) 1 d PGU A 1
H38A H 0.3043 -0.2112 0.7751 0.167 Uiso 0.533(6) 1 calc PR A 1
C39A C 0.3325(3) -0.1754(3) 0.6881(5) 0.144(2) Uani 0.533(6) 1 d PGU A 1
H39A H 0.3466 -0.2113 0.6790 0.172 Uiso 0.533(6) 1 calc PR A 1
C40A C 0.3368(3) -0.1218(4) 0.6441(5) 0.143(2) Uani 0.533(6) 1 d PGU A 1
H40A H 0.3538 -0.1219 0.6056 0.171 Uiso 0.533(6) 1 calc PR A 1
C41A C 0.3158(3) -0.0682(3) 0.6578(5) 0.1421(18) Uani 0.533(6) 1 d PGU A 1
H41A H 0.3187 -0.0323 0.6284 0.171 Uiso 0.533(6) 1 calc PR A 1
C42A C 0.2905(3) -0.0681(4) 0.7154(6) 0.1367(18) Uani 0.533(6) 1 d PGU A 1
C37B C 0.2990(3) -0.1137(5) 0.7865(6) 0.1320(19) Uani 0.467(6) 1 d PGU A 2
C38B C 0.3248(3) -0.1625(4) 0.7895(6) 0.141(2) Uani 0.467(6) 1 d PGU A 2
H38B H 0.3210 -0.1969 0.8208 0.169 Uiso 0.467(6) 1 calc PR A 2
C39B C 0.3561(3) -0.1599(4) 0.7457(6) 0.145(2) Uani 0.467(6) 1 d PGU A 2
H39B H 0.3734 -0.1925 0.7477 0.174 Uiso 0.467(6) 1 calc PR A 2
C40B C 0.3617(3) -0.1085(4) 0.6988(6) 0.146(2) Uani 0.467(6) 1 d PGU A 2
H40B H 0.3827 -0.1067 0.6695 0.175 Uiso 0.467(6) 1 calc PR A 2
C41B C 0.3360(3) -0.0596(4) 0.6958(6) 0.1424(19) Uani 0.467(6) 1 d PGU A 2
H41B H 0.3397 -0.0252 0.6645 0.171 Uiso 0.467(6) 1 calc PR A 2
C42B C 0.3046(3) -0.0622(4) 0.7396(6) 0.1362(18) Uani 0.467(6) 1 d PGU A 2
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 O5 105.06(13) . .
O1 Zn1 N6 119.67(13) . 4_556
O5 Zn1 N6 113.10(14) . 4_556
O1 Zn1 N4 115.06(13) . .
O5 Zn1 N4 101.10(13) . .
N6 Zn1 N4 101.55(15) 4_556 .
N2 Zn2 N2 102.34(18) 2_655 .
N2 Zn2 O4 97.77(18) 2_655 3
N2 Zn2 O4 109.52(15) . 3
N2 Zn2 O4 109.52(15) 2_655 4
N2 Zn2 O4 97.77(18) . 4
O4 Zn2 O4 136.0(3) 3 4
N2 Zn2 C21 123.8(2) 2_655 3
N2 Zn2 C21 102.85(18) . 3
O4 Zn2 C21 26.2(2) 3 3
O4 Zn2 C21 115.6(2) 4 3
N2 Zn2 C21 102.84(18) 2_655 4
N2 Zn2 C21 123.8(2) . 4
O4 Zn2 C21 115.6(2) 3 4
O4 Zn2 C21 26.2(2) 4 4
C21 Zn2 C21 103.2(3) 3 4
C7 O1 Zn1 113.4(3) . .
C21 O4 Zn2 102.0(5) . 3_445
C35 O5 Zn1 115.0(4) . .
C8 N1 C14 107.3(3) . .
C8 N1 C4 123.6(3) . .
C14 N1 C4 129.1(4) . .
C8 N2 C9 104.2(3) . .
C8 N2 Zn2 126.6(3) . .
C9 N2 Zn2 129.1(3) . .
C22 N3 C28 106.6(3) . .
C22 N3 C18 126.2(4) . .
C28 N3 C18 127.1(4) . .
C22 N4 C23 105.4(3) . .
C22 N4 Zn1 124.1(3) . .
C23 N4 Zn1 128.8(3) . .
C36 N5 C42A 106.9(5) . .
C36 N5 C32 126.7(4) . .
C42A N5 C32 126.4(5) . .
C36 N5 C42B 102.2(5) . .
C42A N5 C42B 27.7(6) . .
C32 N5 C42B 125.1(6) . .
C36 N6 C37B 104.3(6) . .
C36 N6 C37A 101.1(5) . .
C37B N6 C37A 28.8(6) . .
C36 N6 Zn1 128.5(3) . 4_546
C37B N6 Zn1 123.4(5) . 4_546
C37A N6 Zn1 129.9(4) . 4_546
C6 C1 C2 118.0(4) . .
C6 C1 C7 120.2(4) . .
C2 C1 C7 121.8(4) . .
C3 C2 C1 121.1(4) . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C2 C3 C4 119.5(4) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C5 C4 C3 121.3(4) . .
C5 C4 N1 119.9(4) . .
C3 C4 N1 118.8(4) . .
C4 C5 C6 118.7(4) . .
C4 C5 H5A 120.6 . .
C6 C5 H5A 120.6 . .
C1 C6 C5 121.4(4) . .
C1 C6 H6A 119.3 . .
C5 C6 H6A 119.3 . .
O2 C7 O1 124.6(4) . .
O2 C7 C1 119.4(4) . .
O1 C7 C1 115.9(4) . .
N2 C8 N1 113.4(4) . .
N2 C8 H8A 123.3 . .
N1 C8 H8A 123.3 . .
C10 C9 C14 121.9(4) . .
C10 C9 N2 129.0(4) . .
C14 C9 N2 109.1(3) . .
C11 C10 C9 114.8(4) . .
C11 C10 H10A 122.6 . .
C9 C10 H10A 122.6 . .
C12 C11 C10 124.1(5) . .
C12 C11 H11A 117.9 . .
C10 C11 H11A 117.9 . .
C11 C12 C13 122.5(5) . .
C11 C12 H12A 118.8 . .
C13 C12 H12A 118.8 . .
C14 C13 C12 115.2(5) . .
C14 C13 H13A 122.4 . .
C12 C13 H13A 122.4 . .
N1 C14 C13 132.6(4) . .
N1 C14 C9 106.0(4) . .
C13 C14 C9 121.4(4) . .
C20 C15 C16 120.8(5) . .
C20 C15 C21 121.6(6) . .
C16 C15 C21 117.6(6) . .
C15 C16 C17 119.6(5) . .
C15 C16 H16A 120.2 . .
C17 C16 H16A 120.2 . .
C18 C17 C16 117.2(5) . .
C18 C17 H17A 121.4 . .
C16 C17 H17A 121.4 . .
C17 C18 C19 120.8(4) . .
C17 C18 N3 120.6(5) . .
C19 C18 N3 118.6(5) . .
C20 C19 C18 120.2(5) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C15 C20 C19 121.2(6) . .
C15 C20 H20A 119.4 . .
C19 C20 H20A 119.4 . .
O4 C21 O3 125.7(7) . .
O4 C21 C15 118.8(7) . .
O3 C21 C15 115.3(7) . .
O4 C21 Zn2 51.8(4) . 3_445
O3 C21 Zn2 74.3(4) . 3_445
C15 C21 Zn2 170.2(6) . 3_445
N4 C22 N3 112.9(4) . .
N4 C22 H22A 123.5 . .
N3 C22 H22A 123.5 . .
C28 C23 N4 109.8(4) . .
C28 C23 C24 120.0(4) . .
N4 C23 C24 130.2(4) . .
C25 C24 C23 116.5(5) . .
C25 C24 H24A 121.8 . .
C23 C24 H24A 121.8 . .
C24 C25 C26 121.2(5) . .
C24 C25 H25A 119.4 . .
C26 C25 H25A 119.4 . .
C27 C26 C25 122.9(5) . .
C27 C26 H26A 118.6 . .
C25 C26 H26A 118.6 . .
C26 C27 C28 115.7(5) . .
C26 C27 H27A 122.1 . .
C28 C27 H27A 122.1 . .
C27 C28 C23 123.6(4) . .
C27 C28 N3 131.1(4) . .
C23 C28 N3 105.2(4) . .
C30 C29 C34 120.0 . .
C30 C29 C35 118.8(4) . .
C34 C29 C35 121.1(4) . .
C29 C30 C31 120.0 . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 N5 117.3(4) . .
C31 C32 N5 122.7(4) . .
C32 C33 C34 120.0 . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 H34A 120.0 . .
C29 C34 H34A 120.0 . .
O5 C35 O6 122.3(6) . .
O5 C35 C29 120.1(7) . .
O6 C35 C29 117.6(6) . .
N6 C36 N5 116.0(5) . .
N6 C36 H36 122.0 . .
N5 C36 H36 122.0 . .
C38A C37A C42A 120.0 . .
C38A C37A N6 128.4(6) . .
C42A C37A N6 109.2(6) . .
C37A C38A C39A 120.0 . .
C37A C38A H38A 120.0 . .
C39A C38A H38A 120.0 . .
C40A C39A C38A 120.0 . .
C40A C39A H39A 120.0 . .
C38A C39A H39A 120.0 . .
C39A C40A C41A 120.0 . .
C39A C40A H40A 120.0 . .
C41A C40A H40A 120.0 . .
C40A C41A C42A 120.0 . .
C40A C41A H41A 120.0 . .
C42A C41A H41A 120.0 . .
N5 C42A C41A 133.0(6) . .
N5 C42A C37A 105.6(6) . .
C41A C42A C37A 120.0 . .
N6 C37B C38B 130.3(7) . .
N6 C37B C42B 109.7(7) . .
C38B C37B C42B 120.0 . .
C39B C38B C37B 120.0 . .
C39B C38B H38B 120.0 . .
C37B C38B H38B 120.0 . .
C38B C39B C40B 120.0 . .
C38B C39B H39B 120.0 . .
C40B C39B H39B 120.0 . .
C39B C40B C41B 120.0 . .
C39B C40B H40B 120.0 . .
C41B C40B H40B 120.0 . .
C42B C41B C40B 120.0 . .
C42B C41B H41B 120.0 . .
C40B C41B H41B 120.0 . .
C41B C42B C37B 120.0 . .
C41B C42B N5 135.4(7) . .
C37B C42B N5 104.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.938(3) .
Zn1 O5 1.958(3) .
Zn1 N6 2.008(3) 4_556
Zn1 N4 2.024(3) .
Zn2 N2 2.010(3) 2_655
Zn2 N2 2.010(3) .
Zn2 O4 2.028(4) 3
Zn2 O4 2.029(4) 4
O1 C7 1.275(5) .
O2 C7 1.212(5) .
O3 C21 1.240(7) .
O4 C21 1.141(7) .
O4 Zn2 2.028(4) 3_445
O5 C35 1.152(7) .
O6 C35 1.255(7) .
N1 C8 1.350(5) .
N1 C14 1.364(5) .
N1 C4 1.449(5) .
N2 C8 1.325(4) .
N2 C9 1.403(5) .
N3 C22 1.349(5) .
N3 C28 1.395(5) .
N3 C18 1.428(5) .
N4 C22 1.310(4) .
N4 C23 1.384(5) .
N5 C36 1.306(6) .
N5 C42A 1.329(7) .
N5 C32 1.421(4) .
N5 C42B 1.447(9) .
N6 C36 1.301(5) .
N6 C37B 1.347(8) .
N6 C37A 1.398(7) .
N6 Zn1 2.008(3) 4_546
C1 C6 1.376(5) .
C1 C2 1.385(5) .
C1 C7 1.501(5) .
C2 C3 1.358(5) .
C2 H2A 0.9300 .
C3 C4 1.375(5) .
C3 H3A 0.9300 .
C4 C5 1.352(5) .
C5 C6 1.384(5) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.384(5) .
C9 C14 1.401(5) .
C10 C11 1.372(6) .
C10 H10A 0.9300 .
C11 C12 1.330(7) .
C11 H11A 0.9300 .
C12 C13 1.396(6) .
C12 H12A 0.9300 .
C13 C14 1.378(6) .
C13 H13A 0.9300 .
C15 C20 1.300(7) .
C15 C16 1.393(7) .
C15 C21 1.559(8) .
C16 C17 1.427(6) .
C16 H16A 0.9300 .
C17 C18 1.355(6) .
C17 H17A 0.9300 .
C18 C19 1.387(6) .
C19 C20 1.365(6) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 Zn2 2.526(7) 3_445
C22 H22A 0.9300 .
C23 C28 1.382(6) .
C23 C24 1.413(6) .
C24 C25 1.362(6) .
C24 H24A 0.9300 .
C25 C26 1.403(7) .
C25 H25A 0.9300 .
C26 C27 1.356(6) .
C26 H26A 0.9300 .
C27 C28 1.366(6) .
C27 H27A 0.9300 .
C29 C30 1.3900 .
C29 C34 1.3900 .
C29 C35 1.488(6) .
C30 C31 1.3900 .
C30 H30A 0.9300 .
C31 C32 1.3900 .
C31 H31A 0.9300 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C36 H36 0.9300 .
C37A C38A 1.3900 .
C37A C42A 1.3900 .
C38A C39A 1.3900 .
C38A H38A 0.9300 .
C39A C40A 1.3900 .
C39A H39A 0.9300 .
C40A C41A 1.3900 .
C40A H40A 0.9300 .
C41A C42A 1.3900 .
C41A H41A 0.9300 .
C37B C38B 1.3900 .
C37B C42B 1.3900 .
C38B C39B 1.3900 .
C38B H38B 0.9300 .
C39B C40B 1.3900 .
C39B H39B 0.9300 .
C40B C41B 1.3900 .
C40B H40B 0.9300 .
C41B C42B 1.3900 .
C41B H41B 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 0.011 0.369 -0.049 7976 1901 ' DMF solvent '
