#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:46:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178823 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/77/4107771.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_4107771
loop_
_publ_author_name
'Banglin Chen'
'Xuebo Zhao'
'Apipong Putkham'
'Kunlun Hong'
'Emil B. Lobkovsky'
'Eric J. Hurtado'
'Ashleigh J. Fletcher'
'K. Mark Thomas'
_publ_section_title
;
 Surface Interactions and Quantum Kinetic Molecular Sieving for H2 and D2
 Adsorption on a Mixed Metal-Organic Framework Material
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6411
_journal_page_last               6423
_journal_paper_doi               10.1021/ja710144k
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C40 H26 Cu N4 O14 Zn3'
_chemical_formula_sum            'C40 H26 Cu N4 O14 Zn3'
_chemical_formula_weight         1046.30
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.645(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.254(4)
_cell_length_b                   9.4592(9)
_cell_length_c                   18.4138(16)
_cell_measurement_reflns_used    4023
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.06
_cell_measurement_theta_min      2.44
_cell_volume                     7104.0(11)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46667
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_description       plate
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.607
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0747P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                4937
_reflns_number_total             9959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710144k-file003.cif
_cod_data_source_block           MMOF1
_cod_original_cell_volume        7103.9(11)
_cod_database_code               4107771
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.5000 0.02267(16) Uani 1 2 d S . .
Zn2 Zn 0.420187(9) 0.54361(4) 0.47050(2) 0.02402(12) Uani 1 1 d . . .
Zn3 Zn 0.079746(9) 0.95731(4) 0.53075(2) 0.02438(12) Uani 1 1 d . . .
Zn4 Zn 0.0000 1.0000 0.5000 0.02262(17) Uani 1 2 d S . .
Cu1 Cu 0.250076(12) 0.80855(7) 0.46796(3) 0.06954(19) Uani 1 1 d . . .
O1 O 0.42568(5) 0.3914(2) 0.54580(12) 0.0317(7) Uani 1 1 d . . .
O2 O 0.48047(5) 0.3635(2) 0.56230(12) 0.0316(7) Uani 1 1 d . . .
O3 O 0.47315(5) 0.0691(2) 0.90122(12) 0.0355(7) Uani 1 1 d . . .
O4 O 0.41900(5) 0.0444(2) 0.87513(11) 0.0297(7) Uani 1 1 d . . .
O5 O 0.46083(5) 0.6528(2) 0.50963(12) 0.0271(7) Uani 1 1 d . . .
O6 O 0.43051(5) 0.7755(2) 0.42334(13) 0.0432(8) Uani 1 1 d . . .
O7 O 0.07665(5) 1.0583(2) 0.62008(12) 0.0333(7) Uani 1 1 d . . .
O8 O 0.02123(5) 1.0569(2) 0.60403(12) 0.0342(7) Uani 1 1 d . . .
O9 O 0.02461(5) 1.3576(2) 0.94771(12) 0.0288(7) Uani 1 1 d . . .
O10 O 0.07715(5) 1.4080(3) 0.94882(12) 0.0392(8) Uani 1 1 d . . .
O11 O 0.03946(5) 0.8461(2) 0.49490(12) 0.0301(7) Uani 1 1 d . . .
O12 O 0.06687(6) 0.7248(2) 0.58455(13) 0.0471(8) Uani 1 1 d . . .
O13 O 0.28250(6) 0.6992(3) 0.52931(16) 0.0867(11) Uani 1 1 d . A .
O14 O 0.22148(5) 0.7702(3) 0.53688(14) 0.0595(9) Uani 1 1 d . A .
N1 N 0.37588(6) 0.6030(3) 0.48858(15) 0.0347(9) Uani 1 1 d . A .
N2 N 0.12544(6) 0.8902(3) 0.53010(15) 0.0329(9) Uani 1 1 d . A .
N3 N 0.27484(18) 0.8223(9) 0.3827(5) 0.043(3) Uani 0.375(3) 1 d P A 1
N3' N 0.28133(12) 0.8983(6) 0.4133(3) 0.0433(17) Uani 0.625(3) 1 d P A 2
N4 N 0.21814(7) 0.9140(4) 0.40411(16) 0.0593(11) Uani 1 1 d . A .
C1 C 0.45199(8) 0.3473(3) 0.58038(18) 0.0262(10) Uani 1 1 d . . .
C2 C 0.45061(8) 0.2677(4) 0.65078(18) 0.0288(11) Uani 1 1 d . . .
C3 C 0.42050(8) 0.2368(4) 0.67046(18) 0.0345(11) Uani 1 1 d . . .
H3A H 0.4009 0.2572 0.6380 0.041 Uiso 1 1 calc R . .
C4 C 0.41914(8) 0.1755(4) 0.73800(19) 0.0356(11) Uani 1 1 d . . .
H4A H 0.3984 0.1568 0.7524 0.043 Uiso 1 1 calc R . .
C5 C 0.44732(8) 0.1410(4) 0.78515(18) 0.0291(11) Uani 1 1 d . . .
C6 C 0.47703(8) 0.1709(4) 0.7615(2) 0.0417(12) Uani 1 1 d . . .
H6A H 0.4968 0.1484 0.7928 0.050 Uiso 1 1 calc R . .
C7 C 0.47875(8) 0.2317(4) 0.69456(18) 0.0344(11) Uani 1 1 d . . .
H7A H 0.4994 0.2483 0.6792 0.041 Uiso 1 1 calc R . .
C8 C 0.44704(8) 0.0783(4) 0.86016(18) 0.0283(10) Uani 1 1 d . . .
C9 C 0.45499(8) 0.7655(4) 0.47065(19) 0.0292(11) Uani 1 1 d . . .
C10 C 0.47824(8) 0.8862(4) 0.48549(19) 0.0300(11) Uani 1 1 d . . .
C11 C 0.50211(8) 0.8900(4) 0.54868(19) 0.0344(11) Uani 1 1 d . . .
H11 H 0.5028(5) 0.806(3) 0.5834(13) 0.007(7) Uiso 1 1 d . . .
C12 C 0.47704(8) 0.9981(4) 0.4386(2) 0.0360(12) Uani 1 1 d . . .
H12 H 0.4600(7) 0.999(3) 0.4018(17) 0.039(10) Uiso 1 1 d . . .
C13 C 0.04903(8) 1.0819(4) 0.64091(19) 0.0290(11) Uani 1 1 d . . .
C14 C 0.04910(7) 1.1438(3) 0.71606(18) 0.0279(11) Uani 1 1 d . . .
C15 C 0.07910(9) 1.1804(4) 0.7564(2) 0.0522(14) Uani 1 1 d . . .
H15A H 0.0990 1.1637 0.7378 0.063 Uiso 1 1 calc R . .
C16 C 0.07913(9) 1.2422(4) 0.8247(2) 0.0518(14) Uani 1 1 d . . .
H16A H 0.0995 1.2646 0.8538 0.062 Uiso 1 1 calc R . .
C17 C 0.05057(8) 1.2718(4) 0.85151(19) 0.0305(11) Uani 1 1 d . . .
C18 C 0.02095(8) 1.2324(4) 0.80946(19) 0.0375(12) Uani 1 1 d . . .
H18A H 0.0009 1.2498 0.8273 0.045 Uiso 1 1 calc R . .
C19 C 0.02075(8) 1.1683(4) 0.74228(18) 0.0369(12) Uani 1 1 d . . .
H19A H 0.0005 1.1410 0.7141 0.044 Uiso 1 1 calc R . .
C20 C 0.05066(8) 1.3523(4) 0.92098(19) 0.0277(11) Uani 1 1 d . . .
C21 C 0.04334(8) 0.7328(4) 0.5347(2) 0.0347(12) Uani 1 1 d . . .
C22 C 0.02039(7) 0.6112(4) 0.51697(19) 0.0298(11) Uani 1 1 d . . .
C23 C -0.00072(8) 0.6158(4) 0.45091(19) 0.0354(11) Uani 1 1 d . . .
C24 C 0.02165(8) 0.5004(4) 0.5663(2) 0.0332(11) Uani 1 1 d . . .
C25 C 0.36225(8) 0.5500(4) 0.5437(2) 0.0446(12) Uani 1 1 d . . .
H25A H 0.3749 0.4856 0.5759 0.053 Uiso 1 1 calc R . .
C26 C 0.33214(9) 0.5801(5) 0.5572(2) 0.0547(14) Uani 1 1 d . A .
C27 C 0.31129(9) 0.6691(5) 0.5130(2) 0.0580(14) Uani 1 1 d . . .
C28 C 0.32587(9) 0.7324(4) 0.4541(2) 0.0573(14) Uani 1 1 d . A .
C29 C 0.35730(9) 0.6919(5) 0.4440(2) 0.0485(13) Uani 1 1 d . . .
H29 H 0.3701(8) 0.738(4) 0.4170(19) 0.070(13) Uiso 1 1 d . . .
C30 C 0.31885(10) 0.5116(5) 0.6250(2) 0.0756(17) Uani 1 1 d . . .
H30A H 0.3357 0.4501 0.6516 0.113 Uiso 1 1 calc R A .
H30B H 0.2992 0.4558 0.6077 0.113 Uiso 1 1 calc R . .
H30C H 0.3134 0.5864 0.6580 0.113 Uiso 1 1 calc R . .
C31 C 0.3095(3) 0.8554(12) 0.4071(6) 0.046(3) Uiso 0.375(3) 1 d PU A 1
H31A H 0.3202 0.9396 0.3958 0.055 Uiso 0.375(3) 1 calc PR A 1
C32 C 0.2599(3) 0.9093(16) 0.3284(7) 0.106(4) Uani 0.375(3) 1 d PU A 1
H32A H 0.2728 0.9968 0.3254 0.127 Uiso 0.375(3) 1 calc PR A 1
H32B H 0.2572 0.8611 0.2801 0.127 Uiso 0.375(3) 1 calc PR A 1
C33 C 0.2320(3) 0.9371(15) 0.3475(7) 0.087(4) Uani 0.375(3) 1 d PU A 1
H33C H 0.2162 0.8970 0.3069 0.104 Uiso 0.375(3) 1 calc PR A 1
H33D H 0.2301 1.0409 0.3412 0.104 Uiso 0.375(3) 1 calc PR A 1
C31' C 0.30813(19) 0.8194(10) 0.3969(5) 0.093(3) Uani 0.625(3) 1 d PU A 2
H31B H 0.3145 0.8231 0.3495 0.112 Uiso 0.625(3) 1 calc PR A 2
C32' C 0.26592(15) 1.0000(7) 0.3617(4) 0.053(2) Uani 0.625(3) 1 d PU A 2
H32C H 0.2696 1.0949 0.3840 0.063 Uiso 0.625(3) 1 calc PR A 2
H32D H 0.2773 0.9978 0.3180 0.063 Uiso 0.625(3) 1 calc PR A 2
C33' C 0.23199(17) 0.9840(8) 0.3375(4) 0.046(2) Uani 0.625(3) 1 d PU A 2
H33A H 0.2280 0.9225 0.2936 0.056 Uiso 0.625(3) 1 calc PR A 2
H33B H 0.2215 1.0769 0.3253 0.056 Uiso 0.625(3) 1 calc PR A 2
C34 C 0.18890(9) 0.9410(5) 0.4113(2) 0.0682(16) Uani 1 1 d U . .
H34 H 0.1746(7) 0.986(3) 0.3721(17) 0.043(10) Uiso 1 1 d . . .
C35 C 0.17491(9) 0.8909(5) 0.4746(2) 0.0565(14) Uani 1 1 d U A .
C36 C 0.14129(9) 0.9249(4) 0.4764(2) 0.0487(13) Uani 1 1 d . . .
H36 H 0.1306(7) 0.971(3) 0.4285(16) 0.037(10) Uiso 1 1 d . . .
C37 C 0.14140(8) 0.8180(4) 0.5877(2) 0.0392(12) Uani 1 1 d . . .
H37 H 0.1331(6) 0.786(3) 0.6346(14) 0.017(8) Uiso 1 1 d . . .
C38 C 0.17340(9) 0.7792(4) 0.5912(2) 0.0439(12) Uani 1 1 d . A .
C39 C 0.19177(9) 0.8112(4) 0.5331(2) 0.0486(13) Uani 1 1 d . . .
C40 C 0.19135(9) 0.6951(5) 0.6556(2) 0.0699(16) Uani 1 1 d . . .
H40A H 0.1767 0.6798 0.6921 0.105 Uiso 1 1 calc R A .
H40B H 0.2107 0.7478 0.6780 0.105 Uiso 1 1 calc R . .
H40C H 0.1981 0.6036 0.6379 0.105 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'
Cu Cu 0.3201 1.2651 '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
O2 Zn1 O2 180.0 . 3_666
O2 Zn1 O3 95.28(9) . 4_565
O2 Zn1 O3 84.72(9) 3_666 4_565
O2 Zn1 O3 84.72(9) . 2_656
O2 Zn1 O3 95.28(9) 3_666 2_656
O3 Zn1 O3 179.997(1) 4_565 2_656
O2 Zn1 O5 89.20(8) . 3_666
O2 Zn1 O5 90.80(8) 3_666 3_666
O3 Zn1 O5 91.39(8) 4_565 3_666
O3 Zn1 O5 88.61(8) 2_656 3_666
O2 Zn1 O5 90.80(8) . .
O2 Zn1 O5 89.20(8) 3_666 .
O3 Zn1 O5 88.61(8) 4_565 .
O3 Zn1 O5 91.39(8) 2_656 .
O5 Zn1 O5 179.997(1) 3_666 .
O4 Zn2 N1 112.01(10) 4_565 .
O4 Zn2 O1 107.80(9) 4_565 .
N1 Zn2 O1 95.69(10) . .
O4 Zn2 O5 116.88(9) 4_565 .
N1 Zn2 O5 122.26(10) . .
O1 Zn2 O5 96.93(8) . .
O4 Zn2 O6 92.64(9) 4_565 .
N1 Zn2 O6 91.14(10) . .
O1 Zn2 O6 154.00(8) . .
O5 Zn2 O6 58.69(8) . .
O4 Zn2 C9 107.05(10) 4_565 .
N1 Zn2 C9 107.45(11) . .
O1 Zn2 C9 126.29(10) . .
O5 Zn2 C9 30.05(9) . .
O6 Zn2 C9 28.66(9) . .
O7 Zn3 O10 109.37(10) . 4_585
O7 Zn3 N2 110.38(10) . .
O10 Zn3 N2 98.31(10) 4_585 .
O7 Zn3 O11 112.70(9) . .
O10 Zn3 O11 98.13(9) 4_585 .
N2 Zn3 O11 124.94(10) . .
O9 Zn4 O9 180.00(9) 4_585 2_546
O9 Zn4 O8 84.53(9) 4_585 3_576
O9 Zn4 O8 95.47(9) 2_546 3_576
O9 Zn4 O8 95.47(9) 4_585 .
O9 Zn4 O8 84.53(9) 2_546 .
O8 Zn4 O8 180.00(6) 3_576 .
O9 Zn4 O11 89.58(8) 4_585 .
O9 Zn4 O11 90.42(8) 2_546 .
O8 Zn4 O11 90.07(8) 3_576 .
O8 Zn4 O11 89.93(8) . .
O9 Zn4 O11 90.42(8) 4_585 3_576
O9 Zn4 O11 89.58(8) 2_546 3_576
O8 Zn4 O11 89.92(8) 3_576 3_576
O8 Zn4 O11 90.08(8) . 3_576
O11 Zn4 O11 179.997(1) . 3_576
O14 Cu1 N4 94.08(12) . .
O14 Cu1 O13 87.22(11) . .
N4 Cu1 O13 178.08(14) . .
O14 Cu1 N3' 163.42(19) . .
N4 Cu1 N3' 84.44(17) . .
O13 Cu1 N3' 94.72(17) . .
O14 Cu1 N3 168.8(3) . .
N4 Cu1 N3 82.5(2) . .
O13 Cu1 N3 96.0(2) . .
N3' Cu1 N3 27.1(3) . .
C1 O1 Zn2 126.8(2) . .
C1 O2 Zn1 134.5(2) . .
C8 O3 Zn1 149.8(2) . 2_646
C8 O4 Zn2 113.93(19) . 4_566
C9 O5 Zn2 98.61(18) . .
C9 O5 Zn1 125.3(2) . .
Zn2 O5 Zn1 102.57(9) . .
C9 O6 Zn2 81.2(2) . .
C13 O7 Zn3 121.4(2) . .
C13 O8 Zn4 140.8(2) . .
C20 O9 Zn4 137.7(2) . 2_556
C20 O10 Zn3 122.0(2) . 4_586
C21 O11 Zn3 102.9(2) . .
C21 O11 Zn4 123.6(2) . .
Zn3 O11 Zn4 102.86(9) . .
C27 O13 Cu1 124.2(3) . .
C39 O14 Cu1 126.5(2) . .
C25 N1 C29 116.0(3) . .
C25 N1 Zn2 121.7(2) . .
C29 N1 Zn2 122.2(3) . .
C36 N2 C37 118.8(3) . .
C36 N2 Zn3 120.4(2) . .
C37 N2 Zn3 120.6(2) . .
C32 N3 C31 114.0(9) . .
C32 N3 Cu1 112.7(7) . .
C31 N3 Cu1 111.2(7) . .
C31' N3' C32' 120.0(6) . .
C31' N3' Cu1 118.9(5) . .
C32' N3' Cu1 112.0(4) . .
C34 N4 C33 127.0(6) . .
C34 N4 C33' 117.5(4) . .
C33 N4 C33' 15.3(8) . .
C34 N4 Cu1 128.6(3) . .
C33 N4 Cu1 103.9(6) . .
C33' N4 Cu1 113.7(3) . .
O1 C1 O2 126.3(3) . .
O1 C1 C2 117.7(3) . .
O2 C1 C2 116.1(3) . .
C7 C2 C3 121.1(3) . .
C7 C2 C1 119.9(3) . .
C3 C2 C1 119.0(3) . .
C2 C3 C4 119.1(3) . .
C3 C4 C5 121.4(3) . .
C4 C5 C6 117.0(3) . .
C4 C5 C8 123.2(3) . .
C6 C5 C8 119.8(3) . .
C7 C6 C5 122.3(3) . .
C2 C7 C6 119.0(3) . .
O3 C8 O4 126.5(3) . .
O3 C8 C5 117.9(3) . .
O4 C8 C5 115.6(3) . .
O6 C9 O5 121.4(3) . .
O6 C9 C10 120.4(3) . .
O5 C9 C10 118.1(3) . .
O6 C9 Zn2 70.15(18) . .
O5 C9 Zn2 51.34(14) . .
C10 C9 Zn2 168.7(2) . .
C12 C10 C11 117.3(3) . .
C12 C10 C9 121.2(3) . .
C11 C10 C9 121.5(3) . .
C12 C11 C10 120.5(3) 3_676 .
C11 C12 C10 122.2(3) 3_676 .
O8 C13 O7 125.8(3) . .
O8 C13 C14 116.3(3) . .
O7 C13 C14 117.9(3) . .
C19 C14 C15 121.1(3) . .
C19 C14 C13 121.0(3) . .
C15 C14 C13 117.9(3) . .
C16 C15 C14 118.0(3) . .
C17 C16 C15 121.9(3) . .
C16 C17 C18 118.2(3) . .
C16 C17 C20 121.5(3) . .
C18 C17 C20 120.2(3) . .
C19 C18 C17 120.2(3) . .
C14 C19 C18 120.6(3) . .
O9 C20 O10 124.9(3) . .
O9 C20 C17 117.9(3) . .
O10 C20 C17 117.2(3) . .
O12 C21 O11 119.2(3) . .
O12 C21 C22 121.1(3) . .
O11 C21 C22 119.6(3) . .
C24 C22 C23 123.9(3) . .
C24 C22 C21 118.7(3) . .
C23 C22 C21 117.5(3) . .
C22 C23 C24 117.2(3) . 3_566
C22 C24 C23 118.9(3) . 3_566
N1 C25 C26 125.0(4) . .
C25 C26 C27 122.5(4) . .
C25 C26 C30 120.3(4) . .
C27 C26 C30 117.3(3) . .
O13 C27 C26 120.5(4) . .
O13 C27 C28 125.5(4) . .
C26 C27 C28 113.7(4) . .
C29 C28 C27 119.2(4) . .
C29 C28 C31 118.1(6) . .
C27 C28 C31 122.4(6) . .
C29 C28 C31' 116.0(5) . .
C27 C28 C31' 124.0(5) . .
C31 C28 C31' 14.5(6) . .
N1 C29 C28 123.5(4) . .
C28 C31 N3 109.6(8) . .
C33 C32 N3 104.3(11) . .
C32 C33 N4 135.9(11) . .
N3' C31' C28 118.4(7) . .
C33' C32' N3' 117.2(6) . .
C32' C33' N4 105.0(5) . .
N4 C34 C35 121.3(4) . .
C39 C35 C36 118.1(4) . .
C39 C35 C34 125.2(4) . .
C36 C35 C34 116.6(4) . .
N2 C36 C35 124.0(4) . .
N2 C37 C38 122.0(3) . .
C37 C38 C39 121.7(3) . .
C37 C38 C40 122.1(3) . .
C39 C38 C40 116.2(3) . .
O14 C39 C35 124.3(4) . .
O14 C39 C38 120.4(3) . .
C35 C39 C38 115.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.977(2) .
Zn1 O2 1.977(2) 3_666
Zn1 O3 2.087(2) 4_565
Zn1 O3 2.087(2) 2_656
Zn1 O5 2.195(2) 3_666
Zn1 O5 2.195(2) .
Zn2 O4 1.938(2) 4_565
Zn2 N1 1.987(3) .
Zn2 O1 1.988(2) .
Zn2 O5 2.008(2) .
Zn2 O6 2.420(2) .
Zn2 C9 2.543(3) .
Zn3 O7 1.923(2) .
Zn3 O10 1.965(2) 4_585
Zn3 N2 1.991(3) .
Zn3 O11 1.993(2) .
Zn4 O9 2.017(2) 4_585
Zn4 O9 2.017(2) 2_546
Zn4 O8 2.055(2) 3_576
Zn4 O8 2.055(2) .
Zn4 O11 2.196(2) .
Zn4 O11 2.196(2) 3_576
Cu1 O14 1.893(3) .
Cu1 N4 1.910(3) .
Cu1 O13 1.919(3) .
Cu1 N3' 1.946(5) .
Cu1 N3 2.002(8) .
O1 C1 1.245(4) .
O2 C1 1.278(4) .
O3 C8 1.223(4) .
O3 Zn1 2.087(2) 2_646
O4 C8 1.270(4) .
O4 Zn2 1.938(2) 4_566
O5 C9 1.288(4) .
O6 C9 1.234(4) .
O7 C13 1.275(4) .
O8 C13 1.264(4) .
O9 C20 1.248(4) .
O9 Zn4 2.017(2) 2_556
O10 C20 1.251(4) .
O10 Zn3 1.965(2) 4_586
O11 C21 1.294(4) .
O12 C21 1.234(4) .
O13 C27 1.300(4) .
O14 C39 1.278(4) .
N1 C25 1.330(4) .
N1 C29 1.334(4) .
N2 C36 1.307(5) .
N2 C37 1.347(4) .
N3 C32 1.369(14) .
N3 C31 1.466(13) .
N3' C31' 1.404(10) .
N3' C32' 1.432(8) .
N4 C34 1.259(5) .
N4 C33 1.279(14) .
N4 C33' 1.574(8) .
C1 C2 1.507(4) .
C2 C7 1.354(4) .
C2 C3 1.377(4) .
C3 C4 1.381(4) .
C4 C5 1.382(4) .
C5 C6 1.390(5) .
C5 C8 1.505(5) .
C6 C7 1.372(5) .
C9 C10 1.489(4) .
C10 C12 1.362(5) .
C10 C11 1.407(4) .
C11 C12 1.362(5) 3_676
C12 C11 1.362(5) 3_676
C13 C14 1.502(5) .
C14 C19 1.350(4) .
C14 C15 1.388(4) .
C15 C16 1.386(5) .
C16 C17 1.373(5) .
C17 C18 1.395(4) .
C17 C20 1.489(5) .
C18 C19 1.377(5) .
C21 C22 1.495(5) .
C22 C24 1.383(5) .
C22 C23 1.386(4) .
C23 C24 1.404(5) 3_566
C24 C23 1.404(5) 3_566
C25 C26 1.334(5) .
C26 C27 1.379(5) .
C26 C30 1.577(5) .
C27 C28 1.446(6) .
C28 C29 1.391(5) .
C28 C31 1.544(12) .
C28 C31' 1.445(9) .
C32 C33 1.282(17) .
C32' C33' 1.412(9) .
C34 C35 1.456(6) .
C35 C39 1.410(5) .
C35 C36 1.429(5) .
C37 C38 1.362(5) .
C38 C39 1.433(5) .
C38 C40 1.524(5) .
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 0.250 -0.077 0.264 1996.0 500.0
2 0.750 0.018 0.717 1996.2 493.7
