#------------------------------------------------------------------------------
#$Date: 2017-10-31 05:26:56 +0200 (Tue, 31 Oct 2017) $
#$Revision: 202439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229425.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_7229425
loop_
_publ_author_name
'Duan, Jingui'
'Cao, Haifei'
'Wang, Suna'
'Wang, Yang'
'Lyu, Hongliang'
'Krishna, Rajamani'
'Lu, Zhiyong'
'Jin, Wanqin'
_publ_section_title
;
 Pre-design and synthesis of a five-fold interpenetrated pcu-type porous
 coordination polymer and its CO2/CO separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01649B
_journal_year                    2017
_chemical_formula_sum            'C66 H46 N6 O21 Zn4'
_chemical_formula_weight         1520.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1pv9pj
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.929(2)
_cell_angle_beta                 92.438(2)
_cell_angle_gamma                94.814(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2432(15)
_cell_length_b                   21.829(3)
_cell_length_c                   25.837(4)
_cell_measurement_reflns_used    3858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.987
_cell_measurement_theta_min      2.363
_cell_volume                     6232.2(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.2299
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31713
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.897
_exptl_absorpt_coefficient_mu    0.803
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.810
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.726
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00057(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         21754
_refine_ls_number_restraints     1490
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0682P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9187
_reflns_number_total             21754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01649b2.cif
_cod_data_source_block           as
_cod_original_cell_volume        6232.3(15)
_cod_database_code               7229425
_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.
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.924
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.8480(7) 0.4201(4) 0.1884(3) 0.0435(18) Uani 1 1 d . U
C2 C 0.7827(7) 0.4782(4) 0.1981(3) 0.0460(19) Uani 1 1 d . U
C3 C 0.6793(8) 0.4782(5) 0.2228(4) 0.068(2) Uani 1 1 d . U
H3 H 0.6481 0.4423 0.2344 0.082 Uiso 1 1 calc R U
C4 C 0.6200(9) 0.5311(5) 0.2308(4) 0.080(3) Uani 1 1 d . U
H4 H 0.5485 0.5306 0.2476 0.095 Uiso 1 1 calc R U
C5 C 0.6645(9) 0.5838(5) 0.2145(4) 0.070(2) Uani 1 1 d . U
C6 C 0.7653(8) 0.5831(4) 0.1884(4) 0.062(2) Uani 1 1 d . U
H6 H 0.7965 0.6191 0.1768 0.074 Uiso 1 1 calc R U
C7 C 0.8216(8) 0.5308(4) 0.1790(4) 0.055(2) Uani 1 1 d . U
H7 H 0.8885 0.5305 0.1590 0.066 Uiso 1 1 calc R U
C8 C 0.5118(12) 0.6559(7) 0.2449(6) 0.107(3) Uani 1 1 d . U
C9 C 0.4753(13) 0.7181(7) 0.2483(6) 0.112(3) Uani 1 1 d . U
C10 C 0.3641(14) 0.7289(7) 0.2415(6) 0.144(4) Uani 1 1 d . U
H10 H 0.3070 0.6954 0.2311 0.173 Uiso 1 1 calc R U
C11 C 0.3255(16) 0.7924(8) 0.2497(7) 0.158(4) Uani 1 1 d . U
H11 H 0.2447 0.7989 0.2489 0.189 Uiso 1 1 calc R U
C12 C 0.4088(16) 0.8399(8) 0.2583(7) 0.136(3) Uani 1 1 d . U
C13 C 0.5099(15) 0.8237(8) 0.2534(7) 0.149(4) Uani 1 1 d . U
H13 H 0.5699 0.8560 0.2546 0.179 Uiso 1 1 calc R U
C14 C 0.5500(14) 0.7622(7) 0.2462(6) 0.132(4) Uani 1 1 d . U
H14 H 0.6294 0.7559 0.2401 0.159 Uiso 1 1 calc R U
C15 C 0.3643(15) 0.9034(7) 0.2529(7) 0.134(3) Uani 1 1 d . U
C16 C 0.2771(10) 0.9755(5) 0.2107(5) 0.080(2) Uani 1 1 d . U
C17 C 0.2023(9) 0.9761(5) 0.1689(4) 0.072(2) Uani 1 1 d . U
H17 H 0.1780 0.9387 0.1471 0.086 Uiso 1 1 calc R U
C18 C 0.1591(8) 1.0317(4) 0.1569(4) 0.059(2) Uani 1 1 d . U
H18 H 0.1079 1.0313 0.1276 0.071 Uiso 1 1 calc R U
C19 C 0.1962(8) 1.0872(4) 0.1908(4) 0.053(2) Uani 1 1 d . U
C20 C 0.2695(9) 1.0847(5) 0.2311(4) 0.076(3) Uani 1 1 d . U
H20 H 0.2959 1.1222 0.2524 0.091 Uiso 1 1 calc R U
C21 C 0.3113(10) 1.0306(5) 0.2450(5) 0.090(3) Uani 1 1 d . U
H21 H 0.3593 1.0313 0.2754 0.107 Uiso 1 1 calc R U
C22 C 0.1552(7) 1.1474(4) 0.1788(4) 0.0400(18) Uani 1 1 d . U
C23 C 0.9889(7) 0.2743(4) 0.0342(3) 0.0448(18) Uani 1 1 d . U
C24 C 0.9896(7) 0.2735(4) -0.0230(3) 0.0454(18) Uani 1 1 d . U
C25 C 0.9858(8) 0.3282(4) -0.0428(3) 0.055(2) Uani 1 1 d . U
H25 H 0.9869 0.3652 -0.0193 0.066 Uiso 1 1 calc R U
C26 C 0.9804(9) 0.3307(5) -0.0959(3) 0.062(2) Uani 1 1 d . U
H26 H 0.9711 0.3682 -0.1079 0.075 Uiso 1 1 calc R U
C27 C 0.9887(9) 0.2783(5) -0.1300(4) 0.063(2) Uani 1 1 d . U
C28 C 1.0003(9) 0.2225(5) -0.1119(4) 0.072(2) Uani 1 1 d . U
H28 H 1.0057 0.1859 -0.1351 0.086 Uiso 1 1 calc R U
C29 C 1.0036(9) 0.2229(5) -0.0594(4) 0.065(2) Uani 1 1 d . U
H29 H 1.0163 0.1858 -0.0473 0.078 Uiso 1 1 calc R U
C30 C 0.9594(11) 0.3207(6) -0.2125(4) 0.078(2) Uani 1 1 d . U
C31 C 0.9884(11) 0.3107(6) -0.2693(4) 0.085(2) Uani 1 1 d . U
C32 C 0.9101(11) 0.3321(6) -0.3081(5) 0.094(3) Uani 1 1 d . U
H32 H 0.8424 0.3512 -0.2973 0.113 Uiso 1 1 calc R U
C33 C 0.9335(11) 0.3248(6) -0.3579(4) 0.091(3) Uani 1 1 d . U
H33 H 0.8824 0.3389 -0.3818 0.109 Uiso 1 1 calc R U
C34 C 1.0269(12) 0.2983(6) -0.3741(5) 0.094(3) Uani 1 1 d . U
C35 C 1.1047(11) 0.2794(6) -0.3407(5) 0.096(3) Uani 1 1 d . U
H35 H 1.1739 0.2629 -0.3527 0.115 Uiso 1 1 calc R U
C36 C 1.0822(11) 0.2844(6) -0.2888(5) 0.094(3) Uani 1 1 d . U
H36 H 1.1345 0.2688 -0.2663 0.113 Uiso 1 1 calc R U
C37 C 1.0609(13) 0.2882(7) -0.4319(5) 0.107(3) Uani 1 1 d . U
C38 C 0.9841(11) 0.2930(6) -0.5221(4) 0.094(3) Uani 1 1 d . U
C39 C 1.0897(11) 0.2878(6) -0.5454(4) 0.095(3) Uani 1 1 d . U
H39 H 1.1601 0.2842 -0.5263 0.114 Uiso 1 1 calc R U
C40 C 1.0873(10) 0.2881(6) -0.5997(4) 0.089(3) Uani 1 1 d . U
H40 H 1.1591 0.2880 -0.6163 0.107 Uiso 1 1 calc R U
C41 C 0.9812(9) 0.2887(5) -0.6298(4) 0.069(2) Uani 1 1 d . U
C42 C 0.8784(10) 0.2891(6) -0.6057(4) 0.089(3) Uani 1 1 d . U
H42 H 0.8065 0.2869 -0.6254 0.107 Uiso 1 1 calc R U
C43 C 0.8779(11) 0.2929(6) -0.5494(4) 0.097(3) Uani 1 1 d . U
H43 H 0.8070 0.2952 -0.5322 0.116 Uiso 1 1 calc R U
C44 C 0.9833(9) 0.2867(5) -0.6888(4) 0.056(2) Uani 1 1 d . U
C45 C 0.7426(7) 0.1966(4) 0.1398(3) 0.0395(18) Uani 1 1 d . U
C46 C 0.6226(7) 0.1661(4) 0.1172(3) 0.0403(18) Uani 1 1 d . U
C47 C 0.6118(7) 0.1211(4) 0.0743(4) 0.051(2) Uani 1 1 d . U
H47 H 0.6799 0.1090 0.0578 0.062 Uiso 1 1 calc R U
C48 C 0.5009(7) 0.0928(4) 0.0548(3) 0.053(2) Uani 1 1 d . U
H48 H 0.4954 0.0585 0.0282 0.064 Uiso 1 1 calc R U
C49 C 0.3997(7) 0.1151(4) 0.0744(3) 0.0440(19) Uani 1 1 d . U
C50 C 0.4075(7) 0.1631(4) 0.1151(3) 0.046(2) Uani 1 1 d . U
H50 H 0.3384 0.1789 0.1281 0.055 Uiso 1 1 calc R U
C51 C 0.5199(7) 0.1886(4) 0.1376(3) 0.046(2) Uani 1 1 d . U
H51 H 0.5256 0.2205 0.1663 0.055 Uiso 1 1 calc R U
C52 C 0.2536(7) 0.0357(5) 0.0266(4) 0.057(2) Uani 1 1 d . U
C53 C 0.1167(7) 0.0182(4) 0.0115(3) 0.0474(19) Uani 1 1 d . U
C54 C 0.0782(7) -0.0441(4) -0.0009(4) 0.051(2) Uani 1 1 d . U
H54 H 0.1333 -0.0736 -0.0010 0.061 Uiso 1 1 calc R U
C55 C 0.0409(7) 0.0634(4) 0.0133(3) 0.050(2) Uani 1 1 d . U
H55 H 0.0678 0.1053 0.0225 0.060 Uiso 1 1 calc R U
C56 C 1.2800(7) 0.3539(4) 0.1296(4) 0.0494(19) Uani 1 1 d . U
C57 C 1.3984(7) 0.3760(4) 0.1118(3) 0.0453(18) Uani 1 1 d . U
C58 C 1.4980(7) 0.3453(4) 0.1191(3) 0.051(2) Uani 1 1 d . U
H58 H 1.4930 0.3109 0.1363 0.061 Uiso 1 1 calc R U
C59 C 1.6071(7) 0.3659(4) 0.1006(3) 0.0458(19) Uani 1 1 d . U
H59 H 1.6731 0.3441 0.1057 0.055 Uiso 1 1 calc R U
C60 C 1.6209(7) 0.4144(4) 0.0763(3) 0.0444(18) Uani 1 1 d . U
C61 C 1.5225(7) 0.4466(4) 0.0696(4) 0.057(2) Uani 1 1 d . U
H61 H 1.5295 0.4816 0.0532 0.068 Uiso 1 1 calc R U
C62 C 1.4111(7) 0.4267(4) 0.0875(4) 0.057(2) Uani 1 1 d . U
H62 H 1.3453 0.4487 0.0826 0.068 Uiso 1 1 calc R U
C63 C 1.7559(7) 0.4657(4) 0.0201(3) 0.0429(18) Uani 1 1 d . U
C64 C 1.8827(6) 0.4840(4) 0.0111(3) 0.0354(17) Uani 1 1 d . U
C65 C 1.9755(6) 0.4823(4) 0.0471(3) 0.042(2) Uani 1 1 d . U
H65B H 1.9585 0.4709 0.0794 0.050 Uiso 1 1 d R U
C66 C 1.9067(7) 0.5006(4) -0.0368(3) 0.043(2) Uani 1 1 d . U
H66B H 1.8432 0.5015 -0.0608 0.052 Uiso 1 1 d R U
N1 N 0.6044(8) 0.6410(4) 0.2208(4) 0.081(2) Uani 1 1 d . U
H1B H 0.6320 0.6676 0.1957 0.097 Uiso 1 1 d R U
N2 N 0.3132(8) 0.9178(4) 0.2162(4) 0.093(3) Uani 1 1 d . U
H2A H 0.3004 0.8872 0.1846 0.111 Uiso 1 1 d R U
N3 N 0.9925(7) 0.2772(4) -0.1856(3) 0.074(2) Uani 1 1 d . U
H3A H 1.0152 0.2375 -0.2008 0.089 Uiso 1 1 d R U
N4 N 0.9750(9) 0.2935(5) -0.4679(4) 0.101(3) Uani 1 1 d . U
H4A H 0.8903 0.2909 -0.4604 0.121 Uiso 1 1 d R U
N5 N 1.7337(5) 0.4338(3) 0.0599(3) 0.0403(16) Uani 1 1 d . U
H5A H 1.7891 0.4066 0.0713 0.048 Uiso 1 1 d R U
N6 N 0.2834(5) 0.0912(3) 0.0559(3) 0.0486(18) Uani 1 1 d . U
H6A H 0.2227 0.1196 0.0648 0.058 Uiso 1 1 d R U
O1 O 1.0157(4) 0.2846(2) 0.17421(18) 0.0284(11) Uani 1 1 d . U
O2 O 0.8184(4) 0.3773(3) 0.2146(2) 0.0460(14) Uani 1 1 d . U
O3 O 0.9246(4) 0.4178(2) 0.1549(2) 0.0393(13) Uani 1 1 d . U
O4 O 0.7436(4) 0.2397(3) 0.1786(2) 0.0465(14) Uani 1 1 d . U
O5 O 0.8308(4) 0.1756(3) 0.1185(2) 0.0481(15) Uani 1 1 d . U
O6 O 0.9643(5) 0.3206(3) 0.0634(2) 0.0455(14) Uani 1 1 d . U
O7 O 1.0207(5) 0.2242(3) 0.0501(2) 0.0483(14) Uani 1 1 d . U
O8 O 0.0941(4) 1.1447(2) 0.1354(2) 0.0421(14) Uani 1 1 d . U
O9 O 0.1802(5) 1.1946(3) 0.2113(2) 0.0440(14) Uani 1 1 d . U
O10 O 1.0817(5) 0.2851(3) -0.7081(2) 0.0651(17) Uani 1 1 d . U
O11 O 0.8864(5) 0.2869(3) -0.7130(2) 0.0569(16) Uani 1 1 d . U
O12 O 1.1508(7) 0.3964(3) 0.2338(3) 0.103(3) Uani 1 1 d . U
H12B H 1.0766 0.4015 0.2334 0.123 Uiso 1 1 d R U
H12 H 1.1835 0.4135 0.2620 0.154 Uiso 1 1 d R U
O13 O 1.3328(6) 0.3054(3) 0.2649(3) 0.106(3) Uani 1 1 d . U
H13B H 1.3839 0.3221 0.2468 0.128 Uiso 1 1 d R U
H13A H 1.3552 0.2727 0.2719 0.160 Uiso 1 1 d R U
O14 O 1.2719(5) 0.3087(3) 0.1526(2) 0.0545(16) Uani 1 1 d . U
O20 O 0.4431(9) 0.6143(5) 0.2638(4) 0.155(4) Uani 1 1 d . U
O15 O 1.1942(5) 0.3851(3) 0.1182(2) 0.0540(15) Uani 1 1 d . U
O22 O 0.3949(14) 0.9391(6) 0.2990(6) 0.223(5) Uani 1 1 d . U
O16 O 1.6759(5) 0.4781(3) -0.0092(3) 0.082(2) Uani 1 1 d . U
O17 O 0.9102(7) 0.3653(4) -0.1946(3) 0.092(2) Uani 1 1 d . U
O18 O 1.1639(10) 0.2811(6) -0.4428(4) 0.164(4) Uani 1 1 d . U
O19 O 0.3230(5) -0.0020(3) 0.0097(3) 0.096(3) Uani 1 1 d . U
Zn1 Zn 0.99781(7) 0.21098(4) 0.12272(3) 0.0294(2) Uani 1 1 d . U
Zn2 Zn 0.87735(7) 0.29510(4) 0.21390(3) 0.0284(2) Uani 1 1 d . U
Zn3 Zn 1.16416(8) 0.29112(4) 0.22079(4) 0.0352(3) Uani 1 1 d . U
Zn4 Zn 1.03744(7) 0.35477(4) 0.13698(3) 0.0315(3) Uani 1 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 0.0033 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
O3 C1 O2 125.5(8) . .
O3 C1 C2 117.6(8) . .
O2 C1 C2 116.8(7) . .
C3 C2 C7 117.8(8) . .
C3 C2 C1 120.9(8) . .
C7 C2 C1 121.2(8) . .
C2 C3 C4 120.3(10) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 120.7(10) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 119.0(9) . .
C6 C5 N1 117.6(9) . .
C4 C5 N1 123.3(9) . .
C7 C6 C5 120.5(10) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C2 121.5(9) . .
C6 C7 H7 119.3 . .
C2 C7 H7 119.3 . .
N1 C8 O20 121.0(12) . .
N1 C8 C9 120.4(14) . .
O20 C8 C9 118.4(13) . .
C14 C9 C10 115.7(15) . .
C14 C9 C8 120.0(15) . .
C10 C9 C8 122.4(16) . .
C9 C10 C11 122.3(16) . .
C9 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C12 C11 C10 118.1(16) . .
C12 C11 H11 120.9 . .
C10 C11 H11 120.9 . .
C13 C12 C11 112.7(17) . .
C13 C12 C15 128.3(19) . .
C11 C12 C15 115.0(16) . .
C12 C13 C14 129.8(18) . .
C12 C13 H13 115.1 . .
C14 C13 H13 115.1 . .
C9 C14 C13 117.6(15) . .
C9 C14 H14 121.2 . .
C13 C14 H14 121.2 . .
N2 C15 O22 127.3(15) . .
N2 C15 C12 128.0(16) . .
O22 C15 C12 104.8(15) . .
C17 C16 N2 115.1(10) . .
C17 C16 C21 119.9(10) . .
N2 C16 C21 124.9(11) . .
C16 C17 C18 122.2(10) . .
C16 C17 H17 118.9 . .
C18 C17 H17 118.9 . .
C19 C18 C17 117.7(9) . .
C19 C18 H18 121.2 . .
C17 C18 H18 121.2 . .
C20 C19 C18 118.2(9) . .
C20 C19 C22 122.2(9) . .
C18 C19 C22 119.5(8) . .
C19 C20 C21 125.7(10) . .
C19 C20 H20 117.2 . .
C21 C20 H20 117.2 . .
C16 C21 C20 116.1(10) . .
C16 C21 H21 121.9 . .
C20 C21 H21 121.9 . .
O9 C22 O8 125.4(8) . .
O9 C22 C19 118.2(8) . .
O8 C22 C19 116.3(8) . .
O6 C23 O7 124.1(8) . .
O6 C23 C24 120.7(8) . .
O7 C23 C24 115.1(8) . .
C29 C24 C25 114.6(8) . .
C29 C24 C23 125.4(9) . .
C25 C24 C23 119.7(8) . .
C24 C25 C26 123.0(9) . .
C24 C25 H25 118.5 . .
C26 C25 H25 118.5 . .
C27 C26 C25 119.0(9) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C28 120.1(9) . .
C26 C27 N3 123.0(9) . .
C28 C27 N3 116.7(9) . .
C29 C28 C27 118.0(10) . .
C29 C28 H28 121.0 . .
C27 C28 H28 121.0 . .
C28 C29 C24 124.7(10) . .
C28 C29 H29 117.7 . .
C24 C29 H29 117.7 . .
O17 C30 N3 124.9(11) . .
O17 C30 C31 120.3(11) . .
N3 C30 C31 114.8(11) . .
C36 C31 C32 114.5(11) . .
C36 C31 C30 125.9(11) . .
C32 C31 C30 119.6(11) . .
C33 C32 C31 121.2(12) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C34 C33 C32 120.9(13) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C35 121.3(12) . .
C33 C34 C37 124.0(12) . .
C35 C34 C37 114.6(12) . .
C34 C35 C36 119.8(13) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C31 C36 C35 122.3(13) . .
C31 C36 H36 118.9 . .
C35 C36 H36 118.9 . .
O18 C37 N4 122.7(13) . .
O18 C37 C34 120.5(13) . .
N4 C37 C34 116.5(12) . .
C43 C38 C39 123.2(11) . .
C43 C38 N4 114.5(11) . .
C39 C38 N4 122.0(11) . .
C38 C39 C40 116.7(11) . .
C38 C39 H39 121.7 . .
C40 C39 H39 121.7 . .
C41 C40 C39 122.6(11) . .
C41 C40 H40 118.7 . .
C39 C40 H40 118.7 . .
C42 C41 C40 118.4(10) . .
C42 C41 C44 121.1(9) . .
C40 C41 C44 120.4(9) . .
C41 C42 C43 120.6(11) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C38 C43 C42 118.2(11) . .
C38 C43 H43 120.9 . .
C42 C43 H43 120.9 . .
O10 C44 O11 125.9(8) . .
O10 C44 C41 117.1(9) . .
O11 C44 C41 117.0(9) . .
O5 C45 O4 126.9(7) . .
O5 C45 C46 115.7(7) . .
O4 C45 C46 117.4(7) . .
C47 C46 C51 118.7(7) . .
C47 C46 C45 121.9(7) . .
C51 C46 C45 119.1(7) . .
C46 C47 C48 121.0(8) . .
C46 C47 H47 119.5 . .
C48 C47 H47 119.5 . .
C49 C48 C47 120.1(8) . .
C49 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
C50 C49 C48 120.1(7) . .
C50 C49 N6 115.6(7) . .
C48 C49 N6 124.4(7) . .
C49 C50 C51 119.8(7) . .
C49 C50 H50 120.1 . .
C51 C50 H50 120.1 . .
C46 C51 C50 119.9(8) . .
C46 C51 H51 120.1 . .
C50 C51 H51 120.1 . .
O19 C52 N6 126.1(8) . .
O19 C52 C53 117.5(8) . .
N6 C52 C53 116.4(7) . .
C55 C53 C54 122.5(7) . .
C55 C53 C52 120.1(8) . .
C54 C53 C52 117.3(7) . .
C55 C54 C53 120.8(8) 2 .
C55 C54 H54 119.6 2 .
C53 C54 H54 119.6 . .
C53 C55 C54 116.6(8) . 2
C53 C55 H55 121.7 . .
C54 C55 H55 121.7 2 .
O14 C56 O15 125.9(8) . .
O14 C56 C57 119.6(8) . .
O15 C56 C57 114.5(8) . .
C62 C57 C58 117.7(8) . .
C62 C57 C56 121.1(8) . .
C58 C57 C56 121.2(8) . .
C57 C58 C59 119.9(8) . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C60 C59 C58 123.3(8) . .
C60 C59 H59 118.3 . .
C58 C59 H59 118.3 . .
C59 C60 C61 117.6(8) . .
C59 C60 N5 120.7(7) . .
C61 C60 N5 121.7(8) . .
C60 C61 C62 120.4(8) . .
C60 C61 H61 119.8 . .
C62 C61 H61 119.8 . .
C57 C62 C61 121.0(8) . .
C57 C62 H62 119.5 . .
C61 C62 H62 119.5 . .
O16 C63 N5 122.2(7) . .
O16 C63 C64 119.9(7) . .
N5 C63 C64 117.8(7) . .
C66 C64 C65 119.5(7) . .
C66 C64 C63 117.2(7) . .
C65 C64 C63 123.3(7) . .
C64 C65 C66 121.3(7) . 2_965
C64 C65 H65B 118.9 . .
C66 C65 H65B 119.8 2_965 .
C64 C66 C65 119.2(7) . 2_965
C64 C66 H66B 118.7 . .
C65 C66 H66B 122.1 2_965 .
C8 N1 C5 131.5(11) . .
C8 N1 H1B 116.4 . .
C5 N1 H1B 110.6 . .
C15 N2 C16 128.0(13) . .
C15 N2 H2A 117.8 . .
C16 N2 H2A 114.0 . .
C30 N3 C27 126.8(9) . .
C30 N3 H3A 125.0 . .
C27 N3 H3A 107.9 . .
C37 N4 C38 128.5(11) . .
C37 N4 H4A 122.0 . .
C38 N4 H4A 108.6 . .
C63 N5 C60 126.9(7) . .
C63 N5 H5A 121.9 . .
C60 N5 H5A 106.8 . .
C52 N6 C49 125.5(7) . .
C52 N6 H6A 120.2 . .
C49 N6 H6A 114.2 . .
Zn2 O1 Zn1 112.6(2) . .
Zn2 O1 Zn4 107.3(2) . .
Zn1 O1 Zn4 107.1(2) . .
Zn2 O1 Zn3 111.6(2) . .
Zn1 O1 Zn3 113.2(2) . .
Zn4 O1 Zn3 104.3(2) . .
C1 O2 Zn2 130.4(5) . .
C1 O3 Zn4 129.1(5) . .
C45 O4 Zn2 129.5(5) . .
C45 O5 Zn1 130.1(5) . .
C23 O6 Zn4 127.5(5) . .
C23 O7 Zn1 120.5(5) . .
C22 O8 Zn1 121.3(5) . 1_465
C22 O9 Zn3 140.0(6) . 1_465
C44 O10 Zn3 141.4(6) . 1_554
C44 O11 Zn2 121.5(6) . 1_554
Zn3 O12 H12B 106.3 . .
Zn3 O12 H12 111.9 . .
H12B O12 H12 109.8 . .
Zn3 O13 H13B 108.1 . .
Zn3 O13 H13A 112.1 . .
H13B O13 H13A 109.8 . .
C56 O14 Zn3 130.2(6) . .
C56 O15 Zn4 115.6(5) . .
O1 Zn1 O8 116.3(2) . 1_645
O1 Zn1 O5 108.8(2) . .
O8 Zn1 O5 106.2(2) 1_645 .
O1 Zn1 O7 115.4(2) . .
O8 Zn1 O7 106.8(2) 1_645 .
O5 Zn1 O7 102.1(2) . .
O1 Zn1 Zn4 36.70(14) . .
O8 Zn1 Zn4 135.41(16) 1_645 .
O5 Zn1 Zn4 115.89(16) . .
O7 Zn1 Zn4 78.84(17) . .
O1 Zn2 O11 119.2(2) . 1_556
O1 Zn2 O4 109.3(2) . .
O11 Zn2 O4 109.0(3) 1_556 .
O1 Zn2 O2 112.8(2) . .
O11 Zn2 O2 103.0(2) 1_556 .
O4 Zn2 O2 102.1(2) . .
O1 Zn2 Zn4 36.61(14) . .
O11 Zn2 Zn4 137.02(18) 1_556 .
O4 Zn2 Zn4 113.07(17) . .
O2 Zn2 Zn4 76.69(16) . .
O1 Zn3 O9 95.5(2) . 1_645
O1 Zn3 O10 97.9(2) . 1_556
O9 Zn3 O10 89.1(2) 1_645 1_556
O1 Zn3 O13 173.2(2) . .
O9 Zn3 O13 88.3(2) 1_645 .
O10 Zn3 O13 87.8(3) 1_556 .
O1 Zn3 O14 89.0(2) . .
O9 Zn3 O14 95.9(2) 1_645 .
O10 Zn3 O14 171.1(2) 1_556 .
O13 Zn3 O14 85.0(2) . .
O1 Zn3 O12 86.4(2) . .
O9 Zn3 O12 178.0(2) 1_645 .
O10 Zn3 O12 89.9(2) 1_556 .
O13 Zn3 O12 89.9(3) . .
O14 Zn3 O12 84.9(2) . .
O1 Zn3 Zn4 37.13(13) . .
O9 Zn3 Zn4 123.14(15) 1_645 .
O10 Zn3 Zn4 118.84(17) 1_556 .
O13 Zn3 Zn4 136.3(2) . .
O14 Zn3 Zn4 64.13(15) . .
O12 Zn3 Zn4 58.87(17) . .
O1 Zn4 O15 121.5(2) . .
O1 Zn4 O3 113.7(2) . .
O15 Zn4 O3 116.3(2) . .
O1 Zn4 O6 103.6(2) . .
O15 Zn4 O6 98.7(2) . .
O3 Zn4 O6 96.8(2) . .
O1 Zn4 Zn1 36.15(14) . .
O15 Zn4 Zn1 113.33(18) . .
O3 Zn4 Zn1 130.03(15) . .
O6 Zn4 Zn1 70.15(16) . .
O1 Zn4 Zn2 36.05(13) . .
O15 Zn4 Zn2 149.91(18) . .
O3 Zn4 Zn2 77.74(15) . .
O6 Zn4 Zn2 106.14(16) . .
Zn1 Zn4 Zn2 61.75(3) . .
O1 Zn4 Zn3 38.52(13) . .
O15 Zn4 Zn3 88.05(18) . .
O3 Zn4 Zn3 122.77(16) . .
O6 Zn4 Zn3 131.76(16) . .
Zn1 Zn4 Zn3 63.50(3) . .
Zn2 Zn4 Zn3 62.76(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.245(9) .
C1 O2 1.269(9) .
C1 C2 1.510(11) .
C2 C3 1.350(11) .
C2 C7 1.366(11) .
C3 C4 1.374(12) .
C3 H3 0.9300 .
C4 C5 1.349(13) .
C4 H4 0.9300 .
C5 C6 1.344(12) .
C5 N1 1.459(11) .
C6 C7 1.346(11) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N1 1.275(13) .
C8 O20 1.308(14) .
C8 C9 1.442(16) .
C9 C14 1.232(17) .
C9 C10 1.302(16) .
C10 C11 1.474(18) .
C10 H10 0.9300 .
C11 C12 1.323(19) .
C11 H11 0.9300 .
C12 C13 1.224(17) .
C12 C15 1.537(19) .
C13 C14 1.439(17) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 N2 1.185(16) .
C15 O22 1.332(17) .
C16 C17 1.342(12) .
C16 N2 1.382(12) .
C16 C21 1.394(14) .
C17 C18 1.417(12) .
C17 H17 0.9300 .
C18 C19 1.401(12) .
C18 H18 0.9300 .
C19 C20 1.313(11) .
C19 C22 1.502(11) .
C20 C21 1.398(13) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O9 1.227(9) .
C22 O8 1.280(9) .
C23 O6 1.223(9) .
C23 O7 1.300(9) .
C23 C24 1.475(11) .
C24 C29 1.360(11) .
C24 C25 1.371(11) .
C25 C26 1.381(11) .
C25 H25 0.9300 .
C26 C27 1.344(12) .
C26 H26 0.9300 .
C27 C28 1.386(12) .
C27 N3 1.435(11) .
C28 C29 1.355(12) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 O17 1.200(11) .
C30 N3 1.328(12) .
C30 C31 1.505(15) .
C31 C36 1.324(14) .
C31 C32 1.461(14) .
C32 C33 1.311(14) .
C32 H32 0.9300 .
C33 C34 1.296(14) .
C33 H33 0.9300 .
C34 C35 1.338(14) .
C34 C37 1.544(16) .
C35 C36 1.364(14) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O18 1.220(14) .
C37 N4 1.337(14) .
C38 C43 1.360(14) .
C38 C39 1.359(14) .
C38 N4 1.405(13) .
C39 C40 1.404(13) .
C39 H39 0.9300 .
C40 C41 1.399(12) .
C40 H40 0.9300 .
C41 C42 1.336(12) .
C41 C44 1.518(12) .
C42 C43 1.447(14) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 O10 1.234(9) .
C44 O11 1.234(9) .
C45 O5 1.243(8) .
C45 O4 1.262(9) .
C45 C46 1.505(10) .
C46 C47 1.356(10) .
C46 C51 1.386(10) .
C47 C48 1.382(10) .
C47 H47 0.9300 .
C48 C49 1.361(10) .
C48 H48 0.9300 .
C49 C50 1.360(10) .
C49 N6 1.402(9) .
C50 C51 1.402(10) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 O19 1.225(9) .
C52 N6 1.333(10) .
C52 C53 1.572(11) .
C53 C55 1.354(10) .
C53 C54 1.376(11) .
C54 C55 1.378(10) 2
C54 H54 0.9300 .
C55 C54 1.378(10) 2
C55 H55 0.9300 .
C56 O14 1.228(9) .
C56 O15 1.276(9) .
C56 C57 1.493(11) .
C57 C62 1.355(11) .
C57 C58 1.372(10) .
C58 C59 1.400(10) .
C58 H58 0.9300 .
C59 C60 1.312(10) .
C59 H59 0.9300 .
C60 C61 1.379(10) .
C60 N5 1.408(9) .
C61 C62 1.411(11) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 O16 1.225(9) .
C63 N5 1.349(9) .
C63 C64 1.484(10) .
C64 C66 1.373(10) .
C64 C65 1.375(10) .
C65 C66 1.394(10) 2_965
C65 H65B 0.9300 .
C66 C65 1.394(10) 2_965
C66 H66B 0.9300 .
N1 H1B 0.9802 .
N2 H2A 0.9669 .
N3 H3A 0.9540 .
N4 H4A 0.9791 .
N5 H5A 0.9633 .
N6 H6A 0.9730 .
O1 Zn2 1.910(4) .
O1 Zn1 1.911(5) .
O1 Zn4 1.936(5) .
O1 Zn3 1.997(4) .
O2 Zn2 1.961(5) .
O3 Zn4 1.965(5) .
O4 Zn2 1.947(5) .
O5 Zn1 1.961(5) .
O6 Zn4 2.041(5) .
O7 Zn1 1.965(5) .
O8 Zn1 1.938(5) 1_465
O9 Zn3 2.107(5) 1_465
O10 Zn3 2.110(6) 1_554
O11 Zn2 1.924(6) 1_554
O12 Zn3 2.290(7) .
O12 H12B 0.8500 .
O12 H12 0.8201 .
O13 Zn3 2.143(7) .
O13 H13B 0.8500 .
O13 H13A 0.8200 .
O14 Zn3 2.243(6) .
O15 Zn4 1.938(5) .
Zn1 O8 1.938(5) 1_645
Zn1 Zn4 3.0950(13) .
Zn2 O11 1.924(6) 1_556
Zn2 Zn4 3.0984(12) .
Zn3 O9 2.107(5) 1_645
Zn3 O10 2.110(6) 1_556
Zn3 Zn4 3.1069(13) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O3 C1 C2 C3 162.5(9) .
O2 C1 C2 C3 -16.3(13) .
O3 C1 C2 C7 -12.7(12) .
O2 C1 C2 C7 168.4(8) .
C7 C2 C3 C4 -3.8(15) .
C1 C2 C3 C4 -179.2(9) .
C2 C3 C4 C5 -0.5(17) .
C3 C4 C5 C6 2.6(17) .
C3 C4 C5 N1 178.6(10) .
C4 C5 C6 C7 -0.5(16) .
N1 C5 C6 C7 -176.6(9) .
C5 C6 C7 C2 -4.0(15) .
C3 C2 C7 C6 6.0(14) .
C1 C2 C7 C6 -178.6(9) .
N1 C8 C9 C14 -27(2) .
O20 C8 C9 C14 158.1(16) .
N1 C8 C9 C10 137.1(17) .
O20 C8 C9 C10 -38(2) .
C14 C9 C10 C11 -21(3) .
C8 C9 C10 C11 174.2(15) .
C9 C10 C11 C12 8(3) .
C10 C11 C12 C13 6(3) .
C10 C11 C12 C15 165.6(15) .
C11 C12 C13 C14 -8(3) .
C15 C12 C13 C14 -164.1(18) .
C10 C9 C14 C13 19(3) .
C8 C9 C14 C13 -175.7(14) .
C12 C13 C14 C9 -5(3) .
C13 C12 C15 N2 99(3) .
C11 C12 C15 N2 -56(3) .
C13 C12 C15 O22 -81(3) .
C11 C12 C15 O22 123.0(19) .
N2 C16 C17 C18 -178.5(10) .
C21 C16 C17 C18 2.3(17) .
C16 C17 C18 C19 -0.6(15) .
C17 C18 C19 C20 0.7(14) .
C17 C18 C19 C22 178.4(8) .
C18 C19 C20 C21 -2.6(17) .
C22 C19 C20 C21 179.8(10) .
C17 C16 C21 C20 -3.8(18) .
N2 C16 C21 C20 177.1(11) .
C19 C20 C21 C16 4.2(18) .
C20 C19 C22 O9 -8.6(13) .
C18 C19 C22 O9 173.8(8) .
C20 C19 C22 O8 172.8(9) .
C18 C19 C22 O8 -4.8(12) .
O6 C23 C24 C29 -172.9(9) .
O7 C23 C24 C29 9.8(13) .
O6 C23 C24 C25 12.8(13) .
O7 C23 C24 C25 -164.5(8) .
C29 C24 C25 C26 8.3(14) .
C23 C24 C25 C26 -176.8(9) .
C24 C25 C26 C27 -5.5(15) .
C25 C26 C27 C28 1.2(16) .
C25 C26 C27 N3 -175.5(9) .
C26 C27 C28 C29 -0.3(16) .
N3 C27 C28 C29 176.5(9) .
C27 C28 C29 C24 3.8(17) .
C25 C24 C29 C28 -7.6(15) .
C23 C24 C29 C28 177.9(10) .
O17 C30 C31 C36 147.1(13) .
N3 C30 C31 C36 -32.7(19) .
O17 C30 C31 C32 -31.7(18) .
N3 C30 C31 C32 148.4(11) .
C36 C31 C32 C33 0.2(18) .
C30 C31 C32 C33 179.2(12) .
C31 C32 C33 C34 0(2) .
C32 C33 C34 C35 -2(2) .
C32 C33 C34 C37 -179.8(13) .
C33 C34 C35 C36 4(2) .
C37 C34 C35 C36 -178.2(12) .
C32 C31 C36 C35 1.7(19) .
C30 C31 C36 C35 -177.2(12) .
C34 C35 C36 C31 -4(2) .
C33 C34 C37 O18 157.4(15) .
C35 C34 C37 O18 -20(2) .
C33 C34 C37 N4 -16(2) .
C35 C34 C37 N4 166.0(12) .
C43 C38 C39 C40 6(2) .
N4 C38 C39 C40 -179.7(12) .
C38 C39 C40 C41 -5.0(19) .
C39 C40 C41 C42 0.2(19) .
C39 C40 C41 C44 -177.9(11) .
C40 C41 C42 C43 3.9(18) .
C44 C41 C42 C43 -178.1(11) .
C39 C38 C43 C42 -2(2) .
N4 C38 C43 C42 -176.8(11) .
C41 C42 C43 C38 -3.1(19) .
C42 C41 C44 O10 -178.5(11) .
C40 C41 C44 O10 -0.5(16) .
C42 C41 C44 O11 1.5(16) .
C40 C41 C44 O11 179.5(10) .
O5 C45 C46 C47 -3.7(12) .
O4 C45 C46 C47 177.4(8) .
O5 C45 C46 C51 -177.6(8) .
O4 C45 C46 C51 3.5(12) .
C51 C46 C47 C48 -7.3(14) .
C45 C46 C47 C48 178.7(8) .
C46 C47 C48 C49 8.1(15) .
C47 C48 C49 C50 -3.6(15) .
C47 C48 C49 N6 177.5(9) .
C48 C49 C50 C51 -1.4(14) .
N6 C49 C50 C51 177.6(8) .
C47 C46 C51 C50 2.3(13) .
C45 C46 C51 C50 176.4(8) .
C49 C50 C51 C46 2.1(14) .
O19 C52 C53 C55 -158.2(10) .
N6 C52 C53 C55 20.5(14) .
O19 C52 C53 C54 24.8(14) .
N6 C52 C53 C54 -156.6(9) .
C55 C53 C54 C55 1.4(17) 2
C52 C53 C54 C55 178.4(8) 2
C54 C53 C55 C54 -1.3(16) 2
C52 C53 C55 C54 -178.3(8) 2
O14 C56 C57 C62 -178.3(9) .
O15 C56 C57 C62 2.5(13) .
O14 C56 C57 C58 2.4(14) .
O15 C56 C57 C58 -176.9(8) .
C62 C57 C58 C59 -1.4(14) .
C56 C57 C58 C59 178.0(8) .
C57 C58 C59 C60 0.5(14) .
C58 C59 C60 C61 0.8(14) .
C58 C59 C60 N5 178.2(8) .
C59 C60 C61 C62 -1.3(14) .
N5 C60 C61 C62 -178.6(8) .
C58 C57 C62 C61 1.0(14) .
C56 C57 C62 C61 -178.4(8) .
C60 C61 C62 C57 0.4(15) .
O16 C63 C64 C66 -15.4(13) .
N5 C63 C64 C66 162.4(8) .
O16 C63 C64 C65 167.6(9) .
N5 C63 C64 C65 -14.5(13) .
C66 C64 C65 C66 2.6(14) 2_965
C63 C64 C65 C66 179.5(8) 2_965
C65 C64 C66 C65 -2.5(14) 2_965
C63 C64 C66 C65 -179.6(7) 2_965
O20 C8 N1 C5 -10(2) .
C9 C8 N1 C5 175.5(12) .
C6 C5 N1 C8 -176.9(13) .
C4 C5 N1 C8 7(2) .
O22 C15 N2 C16 3(3) .
C12 C15 N2 C16 -177.4(15) .
C17 C16 N2 C15 -168.4(15) .
C21 C16 N2 C15 11(2) .
O17 C30 N3 C27 -7(2) .
C31 C30 N3 C27 172.4(10) .
C26 C27 N3 C30 -18.1(17) .
C28 C27 N3 C30 165.2(11) .
O18 C37 N4 C38 -1(2) .
C34 C37 N4 C38 172.9(12) .
C43 C38 N4 C37 173.4(13) .
C39 C38 N4 C37 -1(2) .
O16 C63 N5 C60 -4.9(15) .
C64 C63 N5 C60 177.3(7) .
C59 C60 N5 C63 154.3(9) .
C61 C60 N5 C63 -28.5(14) .
O19 C52 N6 C49 -2.8(17) .
C53 C52 N6 C49 178.7(8) .
C50 C49 N6 C52 -161.6(9) .
C48 C49 N6 C52 17.4(15) .
O3 C1 O2 Zn2 0.4(13) .
C2 C1 O2 Zn2 179.1(5) .
O2 C1 O3 Zn4 -8.2(13) .
C2 C1 O3 Zn4 173.0(5) .
O5 C45 O4 Zn2 7.9(13) .
C46 C45 O4 Zn2 -173.4(5) .
O4 C45 O5 Zn1 -16.9(13) .
C46 C45 O5 Zn1 164.3(5) .
O7 C23 O6 Zn4 33.6(12) .
C24 C23 O6 Zn4 -143.5(6) .
O6 C23 O7 Zn1 13.7(12) .
C24 C23 O7 Zn1 -169.1(5) .
O9 C22 O8 Zn1 -15.9(11) 1_465
C19 C22 O8 Zn1 162.5(5) 1_465
O8 C22 O9 Zn3 -5.9(14) 1_465
C19 C22 O9 Zn3 175.7(6) 1_465
O11 C44 O10 Zn3 8.7(18) 1_554
C41 C44 O10 Zn3 -171.4(7) 1_554
O10 C44 O11 Zn2 -8.0(14) 1_554
C41 C44 O11 Zn2 172.1(7) 1_554
O15 C56 O14 Zn3 -39.8(14) .
C57 C56 O14 Zn3 141.1(6) .
O14 C56 O15 Zn4 -2.7(13) .
C57 C56 O15 Zn4 176.5(6) .
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 -0.034 0.044 0.500 3695 640 ' '
