#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/40/7054012.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_7054012
loop_
_publ_author_name
'Dey, Soumyajit'
'Ikbal, Sk Asif'
'Rath, Sankar Prasad'
_publ_section_title
;
 Self-assembly of cobalt(ii) and zinc(ii) tetranitrooctaethylporphyrin via
 bidentate axial ligands: synthesis, structure, surface morphology and
 effect of axial coordination
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1458
_journal_paper_doi               10.1039/c3nj01248d
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C99.6 H121.2 N20 O16 Zn2'
_chemical_formula_weight         1985.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.296(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9272(19)
_cell_length_b                   37.718(5)
_cell_length_c                   11.3170(15)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.5
_cell_volume                     5575.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28518
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.9312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2094
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
; 
5.2 molecules of C6H12 are present per unit cell
;
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                6427
_reflns_number_total             9804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01248d.txt
_cod_data_source_block           22octd
_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/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2 1/c'
_cod_original_formula_sum        'C99.60 H121.20 N20 O16 Zn2'
_cod_database_code               7054012
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.56755(3) 0.666429(9) 0.93824(3) 0.02338(12) Uani 1 1 d .
O1 O 0.1503(2) 0.64931(9) 0.7335(3) 0.0710(9) Uani 1 1 d .
O2 O 0.1612(2) 0.67400(9) 0.9105(3) 0.0658(9) Uani 1 1 d .
O3 O 0.56300(18) 0.78187(6) 0.6254(2) 0.0398(6) Uani 1 1 d .
O4 O 0.46844(17) 0.74206(6) 0.50016(19) 0.0333(5) Uani 1 1 d .
O5 O 0.96305(18) 0.71904(6) 1.0967(2) 0.0422(6) Uani 1 1 d .
O6 O 0.99100(17) 0.66246(6) 1.0904(2) 0.0407(6) Uani 1 1 d .
O7 O 0.6604(3) 0.56816(7) 1.3261(3) 0.0653(9) Uani 1 1 d .
O8 O 0.5664(2) 0.60660(7) 1.3805(2) 0.0519(7) Uani 1 1 d .
N1 N 0.4705(2) 0.64323(7) 1.0169(2) 0.0297(6) Uani 1 1 d .
N2 N 0.44423(19) 0.69374(6) 0.8159(2) 0.0262(6) Uani 1 1 d .
N3 N 0.66422(18) 0.69886(6) 0.8821(2) 0.0207(5) Uani 1 1 d .
N4 N 0.69199(19) 0.65305(6) 1.0975(2) 0.0245(6) Uani 1 1 d .
N5 N 0.1988(2) 0.66231(10) 0.8348(3) 0.0555(9) Uani 1 1 d .
N6 N 0.5216(2) 0.75270(7) 0.6048(2) 0.0296(6) Uani 1 1 d .
N7 N 0.9342(2) 0.68807(8) 1.0784(2) 0.0322(7) Uani 1 1 d .
N8 N 0.6099(3) 0.59557(8) 1.3098(3) 0.0466(8) Uani 1 1 d .
N9 N 0.5712(2) 0.62108(6) 0.8201(2) 0.0268(6) Uani 1 1 d .
N10 N 0.4966(2) 0.51207(7) 0.5463(3) 0.0401(8) Uani 1 1 d .
C1 C 0.5004(3) 0.61771(8) 1.1084(3) 0.0335(8) Uani 1 1 d .
C2 C 0.4128(3) 0.59501(10) 1.1001(4) 0.0467(10) Uani 1 1 d .
C3 C 0.3298(3) 0.60879(10) 1.0094(4) 0.0493(10) Uani 1 1 d .
C4 C 0.3670(3) 0.63990(9) 0.9595(3) 0.0359(8) Uani 1 1 d .
C5 C 0.3116(2) 0.66493(10) 0.8698(3) 0.0376(8) Uani 1 1 d .
C6 C 0.3448(2) 0.69240(9) 0.8117(3) 0.0329(8) Uani 1 1 d .
C7 C 0.2866(3) 0.72229(10) 0.7389(3) 0.0376(8) Uani 1 1 d .
C8 C 0.3523(3) 0.74124(9) 0.6986(3) 0.0332(8) Uani 1 1 d .
C9 C 0.4493(2) 0.72188(8) 0.7431(3) 0.0253(7) Uani 1 1 d .
C10 C 0.5370(2) 0.72846(8) 0.7130(3) 0.0245(7) Uani 1 1 d .
C11 C 0.6356(2) 0.71548(7) 0.7673(3) 0.0224(7) Uani 1 1 d .
C12 C 0.7223(2) 0.71771(8) 0.7235(3) 0.0253(7) Uani 1 1 d .
C13 C 0.8045(2) 0.70379(8) 0.8173(3) 0.0249(7) Uani 1 1 d .
C14 C 0.7669(2) 0.69361(7) 0.9180(3) 0.0232(7) Uani 1 1 d .
C15 C 0.8228(2) 0.68154(8) 1.0399(3) 0.0238(7) Uani 1 1 d .
C16 C 0.7886(2) 0.66599(8) 1.1295(3) 0.0241(7) Uani 1 1 d .
C17 C 0.8474(3) 0.65836(8) 1.2618(3) 0.0304(8) Uani 1 1 d .
C18 C 0.7843(3) 0.63833(8) 1.3043(3) 0.0325(8) Uani 1 1 d .
C19 C 0.6873(3) 0.63518(8) 1.2013(3) 0.0287(7) Uani 1 1 d .
C20 C 0.5986(3) 0.61717(8) 1.1964(3) 0.0323(8) Uani 1 1 d .
C21 C 0.4172(4) 0.55963(11) 1.1627(4) 0.0660(13) Uani 1 1 d .
H21A H 0.3468 0.5518 1.1517 0.079 Uiso 1 1 calc R
H21B H 0.4553 0.5621 1.2541 0.079 Uiso 1 1 calc R
C22 C 0.4693(5) 0.53129(11) 1.1086(5) 0.0944(19) Uani 1 1 d .
H22A H 0.4669 0.5084 1.1485 0.142 Uiso 1 1 calc R
H22B H 0.5408 0.5380 1.1252 0.142 Uiso 1 1 calc R
H22C H 0.4335 0.5294 1.0175 0.142 Uiso 1 1 calc R
C23 C 0.2249(4) 0.59264(14) 0.9636(4) 0.0796(16) Uani 1 1 d .
H23A H 0.1729 0.6118 0.9412 0.096 Uiso 1 1 calc R
H23B H 0.2152 0.5785 1.0322 0.096 Uiso 1 1 calc R
C24 C 0.2087(5) 0.56893(17) 0.8489(5) 0.114(2) Uani 1 1 d .
H24A H 0.1424 0.5570 0.8269 0.171 Uiso 1 1 calc R
H24B H 0.2634 0.5512 0.8685 0.171 Uiso 1 1 calc R
H24C H 0.2100 0.5834 0.7776 0.171 Uiso 1 1 calc R
C25 C 0.1789(3) 0.73417(12) 0.7201(3) 0.0540(11) Uani 1 1 d .
H25A H 0.1351 0.7130 0.7125 0.065 Uiso 1 1 calc R
H25B H 0.1519 0.7477 0.6403 0.065 Uiso 1 1 calc R
C26 C 0.1730(3) 0.75740(13) 0.8285(4) 0.0690(14) Uani 1 1 d .
H26A H 0.1020 0.7648 0.8110 0.103 Uiso 1 1 calc R
H26B H 0.2163 0.7784 0.8366 0.103 Uiso 1 1 calc R
H26C H 0.1968 0.7438 0.9072 0.103 Uiso 1 1 calc R
C27 C 0.3334(3) 0.77757(9) 0.6419(3) 0.0433(9) Uani 1 1 d .
H27A H 0.2589 0.7825 0.6112 0.052 Uiso 1 1 calc R
H27B H 0.3566 0.7784 0.5686 0.052 Uiso 1 1 calc R
C28 C 0.3893(3) 0.80630(9) 0.7367(3) 0.0500(10) Uani 1 1 d .
H28A H 0.3709 0.8297 0.6978 0.075 Uiso 1 1 calc R
H28B H 0.4634 0.8028 0.7613 0.075 Uiso 1 1 calc R
H28C H 0.3692 0.8047 0.8114 0.075 Uiso 1 1 calc R
C29 C 0.7217(3) 0.72843(9) 0.5944(3) 0.0323(8) Uani 1 1 d .
H29A H 0.7930 0.7323 0.5982 0.039 Uiso 1 1 calc R
H29B H 0.6843 0.7511 0.5698 0.039 Uiso 1 1 calc R
C30 C 0.6717(3) 0.70048(10) 0.4945(3) 0.0415(9) Uani 1 1 d .
H30A H 0.6722 0.7086 0.4125 0.062 Uiso 1 1 calc R
H30B H 0.6008 0.6967 0.4898 0.062 Uiso 1 1 calc R
H30C H 0.7098 0.6782 0.5169 0.062 Uiso 1 1 calc R
C31 C 0.9055(2) 0.69341(9) 0.8063(3) 0.0333(8) Uani 1 1 d .
H31A H 0.9617 0.6999 0.8847 0.040 Uiso 1 1 calc R
H31B H 0.9154 0.7066 0.7357 0.040 Uiso 1 1 calc R
C32 C 0.9093(2) 0.65353(9) 0.7834(3) 0.0357(8) Uani 1 1 d .
H32A H 0.9737 0.6477 0.7709 0.054 Uiso 1 1 calc R
H32B H 0.8515 0.6469 0.7082 0.054 Uiso 1 1 calc R
H32C H 0.9051 0.6405 0.8564 0.054 Uiso 1 1 calc R
C33 C 0.9483(3) 0.67338(9) 1.3444(3) 0.0366(8) Uani 1 1 d .
H33A H 0.9956 0.6748 1.2965 0.044 Uiso 1 1 calc R
H33B H 0.9792 0.6576 1.4176 0.044 Uiso 1 1 calc R
C34 C 0.9326(3) 0.71053(10) 1.3906(4) 0.0495(10) Uani 1 1 d .
H34A H 0.9984 0.7197 1.4470 0.074 Uiso 1 1 calc R
H34B H 0.8843 0.7091 1.4361 0.074 Uiso 1 1 calc R
H34C H 0.9053 0.7264 1.3181 0.074 Uiso 1 1 calc R
C35 C 0.8173(3) 0.62532(10) 1.4391(3) 0.0455(10) Uani 1 1 d .
H35A H 0.7557 0.6200 1.4604 0.055 Uiso 1 1 calc R
H35B H 0.8555 0.6444 1.4959 0.055 Uiso 1 1 calc R
C36 C 0.8848(4) 0.59214(12) 1.4620(4) 0.0700(14) Uani 1 1 d .
H36A H 0.9005 0.5841 1.5490 0.105 Uiso 1 1 calc R
H36B H 0.9486 0.5978 1.4477 0.105 Uiso 1 1 calc R
H36C H 0.8484 0.5733 1.4039 0.105 Uiso 1 1 calc R
C37 C 0.5069(3) 0.59377(8) 0.8053(3) 0.0347(8) Uani 1 1 d .
H37A H 0.4624 0.5937 0.8526 0.042 Uiso 1 1 calc R
C38 C 0.5014(3) 0.56569(8) 0.7256(3) 0.0349(8) Uani 1 1 d .
H38A H 0.4533 0.5472 0.7176 0.042 Uiso 1 1 calc R
C39 C 0.5673(3) 0.56475(8) 0.6566(3) 0.0290(7) Uani 1 1 d .
C40 C 0.6349(3) 0.59273(8) 0.6737(3) 0.0309(8) Uani 1 1 d .
H40A H 0.6817 0.5933 0.6296 0.037 Uiso 1 1 calc R
C41 C 0.6340(2) 0.61994(8) 0.7554(3) 0.0257(7) Uani 1 1 d .
H41A H 0.6812 0.6389 0.7655 0.031 Uiso 1 1 calc R
C42 C 0.5634(3) 0.53662(8) 0.5660(3) 0.0325(8) Uani 1 1 d .
H42A H 0.6103 0.5366 0.5220 0.039 Uiso 1 1 calc R
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_3
N1 Zn1 N2 89.07(11) .
N1 Zn1 N3 167.98(9) .
N2 Zn1 N3 88.72(10) .
N1 Zn1 N4 89.82(10) .
N2 Zn1 N4 161.47(9) .
N3 Zn1 N4 88.53(9) .
N1 Zn1 N9 95.20(9) .
N2 Zn1 N9 99.84(10) .
N3 Zn1 N9 96.82(9) .
N4 Zn1 N9 98.68(9) .
C4 N1 C1 106.8(3) .
C4 N1 Zn1 125.3(2) .
C1 N1 Zn1 123.6(2) .
C9 N2 C6 105.8(3) .
C9 N2 Zn1 126.0(2) .
C6 N2 Zn1 126.8(2) .
C14 N3 C11 106.2(2) .
C14 N3 Zn1 123.35(18) .
C11 N3 Zn1 123.61(19) .
C16 N4 C19 106.6(2) .
C16 N4 Zn1 126.42(19) .
C19 N4 Zn1 125.9(2) .
O1 N5 O2 124.8(3) .
O1 N5 C5 118.0(3) .
O2 N5 C5 117.2(3) .
O4 N6 O3 124.4(3) .
O4 N6 C10 117.5(2) .
O3 N6 C10 118.1(3) .
O6 N7 O5 124.7(3) .
O6 N7 C15 118.2(3) .
O5 N7 C15 117.1(3) .
O7 N8 O8 124.9(3) .
O7 N8 C20 118.5(3) .
O8 N8 C20 116.7(3) .
C41 N9 C37 116.7(3) .
C41 N9 Zn1 121.7(2) .
C37 N9 Zn1 121.6(2) .
C42 N10 N10 111.4(3) 3_666
N1 C1 C20 121.4(3) .
N1 C1 C2 109.5(3) .
C20 C1 C2 129.0(3) .
C3 C2 C1 107.3(3) .
C3 C2 C21 125.6(4) .
C1 C2 C21 126.3(4) .
C2 C3 C4 105.9(3) .
C2 C3 C23 125.4(4) .
C4 C3 C23 128.5(4) .
N1 C4 C5 120.5(3) .
N1 C4 C3 110.2(3) .
C5 C4 C3 129.3(3) .
C6 C5 C4 130.8(3) .
C6 C5 N5 114.7(3) .
C4 C5 N5 114.5(3) .
N2 C6 C5 120.6(3) .
N2 C6 C7 110.3(3) .
C5 C6 C7 129.1(3) .
C8 C7 C6 106.7(3) .
C8 C7 C25 123.3(3) .
C6 C7 C25 129.6(3) .
C7 C8 C9 105.8(3) .
C7 C8 C27 125.9(3) .
C9 C8 C27 127.5(3) .
N2 C9 C10 121.3(3) .
N2 C9 C8 111.2(3) .
C10 C9 C8 127.4(3) .
C11 C10 C9 130.1(3) .
C11 C10 N6 115.0(3) .
C9 C10 N6 114.9(3) .
N3 C11 C10 120.0(3) .
N3 C11 C12 110.2(3) .
C10 C11 C12 129.8(3) .
C13 C12 C11 106.5(2) .
C13 C12 C29 125.0(3) .
C11 C12 C29 128.0(3) .
C12 C13 C14 106.0(3) .
C12 C13 C31 126.2(3) .
C14 C13 C31 126.4(3) .
N3 C14 C15 120.5(3) .
N3 C14 C13 110.7(2) .
C15 C14 C13 128.7(3) .
C16 C15 C14 129.8(3) .
C16 C15 N7 116.4(3) .
C14 C15 N7 113.7(3) .
N4 C16 C15 121.1(3) .
N4 C16 C17 110.7(3) .
C15 C16 C17 128.1(3) .
C18 C17 C16 105.6(3) .
C18 C17 C33 124.4(3) .
C16 C17 C33 129.3(3) .
C17 C18 C19 107.2(3) .
C17 C18 C35 121.8(3) .
C19 C18 C35 130.9(3) .
N4 C19 C20 120.6(3) .
N4 C19 C18 109.8(3) .
C20 C19 C18 129.6(3) .
C1 C20 C19 131.5(3) .
C1 C20 N8 114.4(3) .
C19 C20 N8 114.0(3) .
C2 C21 C22 112.3(3) .
C2 C21 H21A 109.2 .
C22 C21 H21A 109.2 .
C2 C21 H21B 109.2 .
C22 C21 H21B 109.2 .
H21A C21 H21B 107.9 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C3 C23 C24 111.7(4) .
C3 C23 H23A 109.3 .
C24 C23 H23A 109.3 .
C3 C23 H23B 109.3 .
C24 C23 H23B 109.3 .
H23A C23 H23B 107.9 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C7 C25 C26 112.6(3) .
C7 C25 H25A 109.1 .
C26 C25 H25A 109.1 .
C7 C25 H25B 109.1 .
C26 C25 H25B 109.1 .
H25A C25 H25B 107.8 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C8 C27 C28 112.1(3) .
C8 C27 H27A 109.2 .
C28 C27 H27A 109.2 .
C8 C27 H27B 109.2 .
C28 C27 H27B 109.2 .
H27A C27 H27B 107.9 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C12 C29 C30 112.3(3) .
C12 C29 H29A 109.2 .
C30 C29 H29A 109.2 .
C12 C29 H29B 109.2 .
C30 C29 H29B 109.2 .
H29A C29 H29B 107.9 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C13 C31 C32 111.0(2) .
C13 C31 H31A 109.4 .
C32 C31 H31A 109.4 .
C13 C31 H31B 109.4 .
C32 C31 H31B 109.4 .
H31A C31 H31B 108.0 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C17 C33 C34 110.1(3) .
C17 C33 H33A 109.6 .
C34 C33 H33A 109.6 .
C17 C33 H33B 109.6 .
C34 C33 H33B 109.6 .
H33A C33 H33B 108.2 .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C18 C35 C36 112.9(3) .
C18 C35 H35A 109.0 .
C36 C35 H35A 109.0 .
C18 C35 H35B 109.0 .
C36 C35 H35B 109.0 .
H35A C35 H35B 107.8 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
N9 C37 C38 123.9(3) .
N9 C37 H37A 118.0 .
C38 C37 H37A 118.0 .
C37 C38 C39 119.2(3) .
C37 C38 H38A 120.4 .
C39 C38 H38A 120.4 .
C40 C39 C38 116.7(3) .
C40 C39 C42 120.6(3) .
C38 C39 C42 122.6(3) .
C39 C40 C41 119.8(3) .
C39 C40 H40A 120.1 .
C41 C40 H40A 120.1 .
N9 C41 C40 123.7(3) .
N9 C41 H41A 118.1 .
C40 C41 H41A 118.1 .
N10 C42 C39 119.8(3) .
N10 C42 H42A 120.1 .
C39 C42 H42A 120.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.055(2) .
Zn1 N2 2.068(3) .
Zn1 N3 2.075(2) .
Zn1 N4 2.083(3) .
Zn1 N9 2.182(2) .
O1 N5 1.214(4) .
O2 N5 1.230(4) .
O3 N6 1.227(3) .
O4 N6 1.226(3) .
O5 N7 1.229(3) .
O6 N7 1.226(3) .
O7 N8 1.228(4) .
O8 N8 1.231(4) .
N1 C4 1.365(4) .
N1 C1 1.369(4) .
N2 C9 1.360(4) .
N2 C6 1.370(4) .
N3 C14 1.359(4) .
N3 C11 1.371(4) .
N4 C16 1.358(4) .
N4 C19 1.376(4) .
N5 C5 1.484(4) .
N6 C10 1.483(4) .
N7 C15 1.479(4) .
N8 C20 1.482(4) .
N9 C41 1.321(4) .
N9 C37 1.337(4) .
N10 C42 1.276(4) .
N10 N10 1.416(5) 3_666
C1 C20 1.385(5) .
C1 C2 1.466(5) .
C2 C3 1.356(6) .
C2 C21 1.502(5) .
C3 C4 1.472(5) .
C3 C23 1.500(5) .
C4 C5 1.406(5) .
C5 C6 1.390(5) .
C6 C7 1.464(5) .
C7 C8 1.359(5) .
C7 C25 1.507(5) .
C8 C9 1.463(4) .
C8 C27 1.497(5) .
C9 C10 1.400(4) .
C10 C11 1.384(4) .
C11 C12 1.457(4) .
C12 C13 1.367(4) .
C12 C29 1.514(4) .
C13 C14 1.461(4) .
C13 C31 1.505(4) .
C14 C15 1.404(4) .
C15 C16 1.390(4) .
C16 C17 1.464(4) .
C17 C18 1.367(4) .
C17 C33 1.502(5) .
C18 C19 1.451(5) .
C18 C35 1.514(4) .
C19 C20 1.394(5) .
C21 C22 1.533(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.527(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.533(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.533(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.526(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.530(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.537(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.532(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.376(4) .
C37 H37A 0.9500 .
C38 C39 1.396(4) .
C38 H38A 0.9500 .
C39 C40 1.382(4) .
C39 C42 1.464(4) .
C40 C41 1.384(4) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
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
1 0.000 0.000 -0.014 922.4 126.8
2 0.000 0.500 -0.101 922.7 126.4
