#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:15:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180419 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208882.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_7208882
loop_
_publ_author_name
'Huang, Sheng-Li'
'Zhang, Long'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Discrepant gas adsorption in isostructural heterometallic coordination
 polymers: strong dependence of metal identity
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              78
_journal_paper_doi               10.1039/c2ce26072g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C41 H67 N11 O17 Zn3'
_chemical_formula_weight         1182.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.6950(10)
_cell_angle_beta                 94.3000(10)
_cell_angle_gamma                113.4320(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5056(8)
_cell_length_b                   11.6391(8)
_cell_length_c                   21.8286(15)
_cell_measurement_reflns_used    7564
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.28
_cell_volume                     2668.9(3)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19688
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         0.94
_diffrn_standards_decay_%        3.33
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.244
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1376P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                9404
_reflns_number_total             12072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26072g.txt
_cod_data_source_block           mo_10602a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208882
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn -0.24319(4) 0.19325(4) 0.25587(2) 0.02418(14) Uani 1 1 d D
Zn2 Zn 0.5000 0.5000 0.0000 0.02262(16) Uani 1 2 d SD
Zn3 Zn 0.5000 0.5000 0.5000 0.02651(17) Uani 1 2 d S
Zn4 Zn 0.04458(4) -0.08445(3) 0.230150(18) 0.01758(13) Uani 1 1 d .
N1 N 0.1439(3) -0.2042(3) 0.23305(13) 0.0159(5) Uani 1 1 d .
N2 N 0.1940(3) 0.0902(3) 0.21455(13) 0.0158(5) Uani 1 1 d .
N3 N -0.1295(3) -0.2313(3) 0.25186(13) 0.0171(6) Uani 1 1 d .
N4 N -0.4379(3) 0.1207(3) 0.22262(18) 0.0306(8) Uani 1 1 d D
H4' H -0.458(4) 0.185(3) 0.2275(18) 0.015(9) Uiso 1 1 d D
N5 N -0.2092(3) 0.1972(4) 0.16261(18) 0.0334(8) Uani 1 1 d D
H5' H -0.213(9) 0.119(4) 0.1528(16) 0.14(4) Uiso 1 1 d D
N6 N -0.0510(3) 0.2547(3) 0.28864(18) 0.0292(7) Uani 1 1 d .
H6' H -0.033(5) 0.192(5) 0.275(2) 0.038(13) Uiso 1 1 d .
N7 N -0.2769(3) 0.1752(3) 0.34831(18) 0.0311(8) Uani 1 1 d D
H7' H -0.280(4) 0.244(3) 0.3668(19) 0.031(12) Uiso 1 1 d D
N8 N 0.6829(3) 0.6021(3) 0.04436(14) 0.0230(6) Uani 1 1 d .
H8' H 0.728(5) 0.652(5) 0.017(2) 0.031(12) Uiso 1 1 d .
N9 N 0.4293(3) 0.6340(3) 0.02329(14) 0.0224(6) Uani 1 1 d D
H9' H 0.445(6) 0.684(4) -0.0090(19) 0.08(2) Uiso 1 1 d D
N10 N 0.6489(4) 0.5440(4) 0.44212(16) 0.0362(8) Uani 1 1 d D
H10' H 0.594(4) 0.515(4) 0.4063(14) 0.032(12) Uiso 1 1 d D
N11 N 0.4762(4) 0.6676(3) 0.48892(16) 0.0326(8) Uani 1 1 d D
H11' H 0.443(4) 0.667(4) 0.4506(11) 0.029(12) Uiso 1 1 d D
O1 O 0.0267(2) -0.1443(2) 0.13655(12) 0.0226(5) Uani 1 1 d .
O2 O 0.0943(4) -0.2466(4) 0.07099(14) 0.0456(8) Uani 1 1 d .
O3 O 0.3708(3) -0.4242(3) 0.32842(13) 0.0300(6) Uani 1 1 d .
O4 O 0.3093(4) -0.3023(4) 0.38636(15) 0.0569(11) Uani 1 1 d .
O5 O 0.1134(3) -0.0048(2) 0.32057(12) 0.0261(6) Uani 1 1 d .
O6 O 0.2071(3) 0.1807(3) 0.37153(12) 0.0330(7) Uani 1 1 d .
O7 O 0.4360(3) 0.4081(2) 0.08920(12) 0.0244(5) Uani 1 1 d .
O8 O 0.3829(3) 0.2083(3) 0.05848(13) 0.0377(7) Uani 1 1 d .
O9 O -0.0799(2) 0.0060(2) 0.22745(14) 0.0273(6) Uani 1 1 d .
O10 O -0.2705(2) -0.0122(2) 0.25193(14) 0.0259(6) Uani 1 1 d .
O11 O -0.3858(3) -0.6324(2) 0.31375(14) 0.0295(6) Uani 1 1 d .
O12 O -0.2255(3) -0.6139(2) 0.25680(16) 0.0355(7) Uani 1 1 d .
O13 O 0.3592(3) 0.4192(3) 0.41832(13) 0.0352(7) Uani 1 1 d D
H13A H 0.361(5) 0.479(5) 0.397(2) 0.034(13) Uiso 1 1 d .
H13B H 0.306(3) 0.348(2) 0.4064(19) 0.023(11) Uiso 1 1 d D
C1 C 0.1491(3) -0.2532(3) 0.17679(16) 0.0195(7) Uani 1 1 d .
C2 C 0.2096(4) -0.3325(4) 0.16900(18) 0.0272(8) Uani 1 1 d .
H2 H 0.2120 -0.3660 0.1291 0.033 Uiso 1 1 calc R
C3 C 0.2676(4) -0.3628(4) 0.22082(18) 0.0242(7) Uani 1 1 d .
H3 H 0.3112 -0.4164 0.2163 0.029 Uiso 1 1 calc R
C4 C 0.2617(3) -0.3154(3) 0.27840(16) 0.0202(7) Uani 1 1 d .
C5 C 0.1977(3) -0.2350(3) 0.28233(16) 0.0187(7) Uani 1 1 d .
H5 H 0.1927 -0.2014 0.3218 0.022 Uiso 1 1 calc R
C6 C 0.0845(4) -0.2117(4) 0.12328(18) 0.0250(8) Uani 1 1 d .
C7 C 0.3185(4) -0.3489(4) 0.33624(17) 0.0242(7) Uani 1 1 d .
C8 C 0.2363(3) 0.1682(3) 0.26569(15) 0.0175(6) Uani 1 1 d .
C9 C 0.3238(3) 0.2901(3) 0.26432(16) 0.0221(7) Uani 1 1 d .
H9 H 0.3518 0.3441 0.3008 0.027 Uiso 1 1 calc R
C10 C 0.3702(3) 0.3326(3) 0.20874(17) 0.0223(7) Uani 1 1 d .
H10 H 0.4295 0.4168 0.2069 0.027 Uiso 1 1 calc R
C11 C 0.3306(3) 0.2530(3) 0.15601(15) 0.0181(7) Uani 1 1 d .
C12 C 0.2416(3) 0.1315(3) 0.16116(16) 0.0192(7) Uani 1 1 d .
H12 H 0.2132 0.0753 0.1255 0.023 Uiso 1 1 calc R
C13 C 0.1813(3) 0.1107(3) 0.32476(16) 0.0212(7) Uani 1 1 d .
C14 C 0.3870(4) 0.2937(3) 0.09556(17) 0.0232(7) Uani 1 1 d .
C15 C -0.1539(3) -0.3514(3) 0.25980(17) 0.0182(7) Uani 1 1 d .
H15 H -0.0883 -0.3803 0.2554 0.022 Uiso 1 1 calc R
C16 C -0.2731(3) -0.4367(3) 0.27442(16) 0.0178(6) Uani 1 1 d .
C17 C -0.3666(3) -0.3922(3) 0.28143(16) 0.0191(7) Uani 1 1 d .
H17 H -0.4471 -0.4465 0.2931 0.023 Uiso 1 1 calc R
C18 C -0.3426(3) -0.2686(3) 0.27137(16) 0.0183(7) Uani 1 1 d .
H18 H -0.4071 -0.2377 0.2743 0.022 Uiso 1 1 calc R
C19 C -0.2223(3) -0.1903(3) 0.25696(15) 0.0154(6) Uani 1 1 d .
C20 C -0.1893(3) -0.0541(3) 0.24460(16) 0.0180(6) Uani 1 1 d .
C21 C -0.2967(3) -0.5722(3) 0.28294(18) 0.0217(7) Uani 1 1 d .
C22 C -0.4412(4) 0.0851(5) 0.1571(3) 0.0442(12) Uani 1 1 d .
H22A H -0.5230 0.0768 0.1353 0.053 Uiso 1 1 calc R
H22B H -0.4350 0.0028 0.1530 0.053 Uiso 1 1 calc R
C23 C -0.3308(5) 0.1843(5) 0.1282(3) 0.0497(13) Uani 1 1 d .
H23A H -0.3319 0.1587 0.0844 0.060 Uiso 1 1 calc R
H23B H -0.3392 0.2657 0.1301 0.060 Uiso 1 1 calc R
C24 C -0.0974(5) 0.3093(4) 0.1479(3) 0.0436(12) Uani 1 1 d .
H24A H -0.1125 0.3859 0.1568 0.052 Uiso 1 1 calc R
H24B H -0.0864 0.3038 0.1035 0.052 Uiso 1 1 calc R
C25 C 0.0228(4) 0.3183(4) 0.1856(3) 0.0431(12) Uani 1 1 d .
H25A H 0.0969 0.3785 0.1668 0.052 Uiso 1 1 calc R
H25B H 0.0275 0.2353 0.1821 0.052 Uiso 1 1 calc R
C26 C 0.0359(4) 0.3586(4) 0.2538(2) 0.0379(11) Uani 1 1 d .
H26A H 0.1250 0.3825 0.2711 0.045 Uiso 1 1 calc R
H26B H 0.0151 0.4329 0.2586 0.045 Uiso 1 1 calc R
C27 C -0.0467(4) 0.2888(5) 0.3557(2) 0.0431(11) Uani 1 1 d .
H27A H -0.0539 0.3704 0.3610 0.052 Uiso 1 1 calc R
H27B H 0.0352 0.2966 0.3772 0.052 Uiso 1 1 calc R
C28 C -0.1559(5) 0.1874(5) 0.3823(2) 0.0417(11) Uani 1 1 d .
H28A H -0.1463 0.1067 0.3787 0.050 Uiso 1 1 calc R
H28B H -0.1560 0.2093 0.4264 0.050 Uiso 1 1 calc R
C29 C -0.3897(4) 0.0610(4) 0.3624(2) 0.0348(9) Uani 1 1 d .
H29A H -0.3997 0.0642 0.4070 0.042 Uiso 1 1 calc R
H29B H -0.3748 -0.0152 0.3522 0.042 Uiso 1 1 calc R
C30 C -0.5108(4) 0.0530(4) 0.3262(2) 0.0375(10) Uani 1 1 d .
H30A H -0.5160 0.1356 0.3310 0.045 Uiso 1 1 calc R
H30B H -0.5842 -0.0088 0.3447 0.045 Uiso 1 1 calc R
C31 C -0.5245(4) 0.0158(4) 0.2565(2) 0.0313(9) Uani 1 1 d .
H31A H -0.5042 -0.0586 0.2505 0.038 Uiso 1 1 calc R
H31B H -0.6136 -0.0071 0.2396 0.038 Uiso 1 1 calc R
C32 C 0.7093(4) 0.4286(4) -0.00944(19) 0.0277(8) Uani 1 1 d .
H32A H 0.7471 0.4817 -0.0433 0.033 Uiso 1 1 calc R
H32B H 0.7459 0.3649 -0.0058 0.033 Uiso 1 1 calc R
C33 C 0.7407(4) 0.5091(4) 0.05039(19) 0.0287(8) Uani 1 1 d .
H33A H 0.7067 0.4557 0.0847 0.034 Uiso 1 1 calc R
H33B H 0.8341 0.5529 0.0593 0.034 Uiso 1 1 calc R
C34 C 0.6849(4) 0.6695(4) 0.10355(18) 0.0298(8) Uani 1 1 d .
H34A H 0.7744 0.7182 0.1201 0.036 Uiso 1 1 calc R
H34B H 0.6437 0.6072 0.1335 0.036 Uiso 1 1 calc R
C35 C 0.6177(4) 0.7576(4) 0.09708(18) 0.0308(9) Uani 1 1 d .
H35A H 0.6509 0.8110 0.0626 0.037 Uiso 1 1 calc R
H35B H 0.6405 0.8136 0.1351 0.037 Uiso 1 1 calc R
C36 C 0.4731(4) 0.6963(4) 0.08571(17) 0.0277(8) Uani 1 1 d .
H36A H 0.4392 0.6335 0.1165 0.033 Uiso 1 1 calc R
H36B H 0.4386 0.7610 0.0913 0.033 Uiso 1 1 calc R
C37 C 0.7381(5) 0.6781(5) 0.4471(2) 0.0464(12) Uani 1 1 d .
H37A H 0.8001 0.6918 0.4161 0.056 Uiso 1 1 calc R
H37B H 0.7861 0.6983 0.4884 0.056 Uiso 1 1 calc R
C38 C 0.6724(6) 0.7662(5) 0.4376(2) 0.0524(14) Uani 1 1 d .
H38A H 0.6155 0.7376 0.3989 0.063 Uiso 1 1 calc R
H38B H 0.7381 0.8503 0.4316 0.063 Uiso 1 1 calc R
C39 C 0.5938(5) 0.7807(4) 0.4886(2) 0.0449(12) Uani 1 1 d .
H39A H 0.6444 0.7955 0.5290 0.054 Uiso 1 1 calc R
H39B H 0.5727 0.8542 0.4818 0.054 Uiso 1 1 calc R
C40 C 0.3979(6) 0.6741(5) 0.5381(2) 0.0484(13) Uani 1 1 d .
H40A H 0.3605 0.7356 0.5288 0.058 Uiso 1 1 calc R
H40B H 0.4515 0.7020 0.5778 0.058 Uiso 1 1 calc R
C41 C 0.2934(5) 0.5461(5) 0.5427(3) 0.0477(12) Uani 1 1 d .
H41A H 0.2390 0.5499 0.5751 0.057 Uiso 1 1 calc R
H41B H 0.2394 0.5184 0.5031 0.057 Uiso 1 1 calc R
O14 O 0.2574(5) 0.9705(4) 0.0035(2) 0.0669(12) Uani 1 1 d D
H14A H 0.334(2) 0.964(4) 0.021(2) 0.030(12) Uiso 1 1 d D
H14B H 0.207(3) 0.908(4) 0.024(2) 0.045 Uiso 1 1 d D
O15 O 0.9316(5) 0.0412(5) 0.0866(2) 0.0764(14) Uani 1 1 d D
H15A H 0.870(5) 0.057(6) 0.065(3) 0.07(2) Uiso 1 1 d D
H15B H 0.943(7) -0.010(6) 0.059(2) 0.09(3) Uiso 1 1 d D
O18 O 0.3459(10) 0.9117(7) 0.4604(4) 0.154(3) Uani 1 1 d .
O19 O 0.0928(4) 0.2525(5) 0.0245(2) 0.0742(14) Uani 1 1 d D
H19A H 0.104(9) 0.200(6) -0.002(3) 0.111 Uiso 1 1 d D
H19B H 0.046(7) 0.200(6) 0.049(3) 0.111 Uiso 1 1 d 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
N7 Zn1 N6 85.03(14) . .
N7 Zn1 N5 175.48(14) . .
N6 Zn1 N5 94.58(15) . .
N7 Zn1 N4 94.83(14) . .
N6 Zn1 N4 176.76(12) . .
N5 Zn1 N4 85.30(15) . .
N7 Zn1 O12 93.94(13) . 1_565
N6 Zn1 O12 90.31(12) . 1_565
N5 Zn1 O12 90.56(14) . 1_565
N4 Zn1 O12 92.93(12) . 1_565
N7 Zn1 O10 87.07(12) . .
N6 Zn1 O10 92.25(11) . .
N5 Zn1 O10 88.45(13) . .
N4 Zn1 O10 84.50(11) . .
O12 Zn1 O10 177.32(11) 1_565 .
N9 Zn2 N9 180.0 . 2_665
N9 Zn2 N8 85.17(13) . 2_665
N9 Zn2 N8 94.83(13) 2_665 2_665
N9 Zn2 N8 94.83(13) . .
N9 Zn2 N8 85.17(13) 2_665 .
N8 Zn2 N8 180.0 2_665 .
N9 Zn2 O7 88.74(11) . .
N9 Zn2 O7 91.26(11) 2_665 .
N8 Zn2 O7 90.18(11) 2_665 .
N8 Zn2 O7 89.82(11) . .
N9 Zn2 O7 91.26(11) . 2_665
N9 Zn2 O7 88.74(11) 2_665 2_665
N8 Zn2 O7 89.82(11) 2_665 2_665
N8 Zn2 O7 90.18(11) . 2_665
O7 Zn2 O7 180.00(13) . 2_665
N11 Zn3 N11 179.999(2) 2_666 .
N11 Zn3 N10 94.63(15) 2_666 2_666
N11 Zn3 N10 85.37(15) . 2_666
N11 Zn3 N10 85.37(15) 2_666 .
N11 Zn3 N10 94.63(15) . .
N10 Zn3 N10 179.998(1) 2_666 .
N11 Zn3 O13 92.77(13) 2_666 .
N11 Zn3 O13 87.23(13) . .
N10 Zn3 O13 90.42(14) 2_666 .
N10 Zn3 O13 89.58(14) . .
N11 Zn3 O13 87.23(13) 2_666 2_666
N11 Zn3 O13 92.77(13) . 2_666
N10 Zn3 O13 89.58(14) 2_666 2_666
N10 Zn3 O13 90.42(14) . 2_666
O13 Zn3 O13 180.00(17) . 2_666
O9 Zn4 O1 100.30(11) . .
O9 Zn4 O5 88.99(11) . .
O1 Zn4 O5 165.05(10) . .
O9 Zn4 N1 170.54(10) . .
O1 Zn4 N1 78.38(10) . .
O5 Zn4 N1 94.32(11) . .
O9 Zn4 N2 88.46(10) . .
O1 Zn4 N2 90.73(10) . .
O5 Zn4 N2 77.73(10) . .
N1 Zn4 N2 100.90(10) . .
O9 Zn4 N3 78.03(10) . .
O1 Zn4 N3 95.74(11) . .
O5 Zn4 N3 97.64(11) . .
N1 Zn4 N3 92.73(10) . .
N2 Zn4 N3 165.86(10) . .
C5 N1 C1 119.1(3) . .
C5 N1 Zn4 127.8(2) . .
C1 N1 Zn4 113.2(2) . .
C12 N2 C8 118.9(3) . .
C12 N2 Zn4 128.4(2) . .
C8 N2 Zn4 112.5(2) . .
C15 N3 C19 119.1(3) . .
C15 N3 Zn4 128.8(2) . .
C19 N3 Zn4 112.1(2) . .
C22 N4 C31 112.6(3) . .
C22 N4 Zn1 105.0(3) . .
C31 N4 Zn1 115.6(3) . .
C24 N5 C23 113.6(4) . .
C24 N5 Zn1 114.1(3) . .
C23 N5 Zn1 105.3(3) . .
C27 N6 C26 114.0(3) . .
C27 N6 Zn1 104.6(3) . .
C26 N6 Zn1 113.4(3) . .
C28 N7 C29 113.6(3) . .
C28 N7 Zn1 106.4(3) . .
C29 N7 Zn1 116.1(3) . .
C33 N8 C34 113.7(3) . .
C33 N8 Zn2 104.7(2) . .
C34 N8 Zn2 114.4(2) . .
C32 N9 C36 115.3(3) 2_665 .
C32 N9 Zn2 105.7(2) 2_665 .
C36 N9 Zn2 115.4(2) . .
C41 N10 C37 115.5(4) 2_666 .
C41 N10 Zn3 103.7(3) 2_666 .
C37 N10 Zn3 114.3(3) . .
C39 N11 C40 113.1(4) . .
C39 N11 Zn3 115.6(3) . .
C40 N11 Zn3 104.8(3) . .
C6 O1 Zn4 116.2(2) . .
C13 O5 Zn4 115.3(2) . .
C14 O7 Zn2 125.8(2) . .
C20 O9 Zn4 116.9(2) . .
C20 O10 Zn1 127.3(2) . .
C21 O12 Zn1 125.1(2) . 1_545
N1 C1 C2 122.0(3) . .
N1 C1 C6 114.9(3) . .
C2 C1 C6 123.2(3) . .
C1 C2 C3 118.7(4) . .
C4 C3 C2 120.1(3) . .
C3 C4 C5 117.6(3) . .
C3 C4 C7 122.4(3) . .
C5 C4 C7 120.1(3) . .
N1 C5 C4 122.6(3) . .
O2 C6 O1 125.6(3) . .
O2 C6 C1 117.2(3) . .
O1 C6 C1 117.1(3) . .
O4 C7 O3 125.9(4) . .
O4 C7 C4 118.5(3) . .
O3 C7 C4 115.6(3) . .
N2 C8 C9 121.8(3) . .
N2 C8 C13 115.1(3) . .
C9 C8 C13 123.1(3) . .
C8 C9 C10 118.8(3) . .
C11 C10 C9 120.3(3) . .
C10 C11 C12 117.4(3) . .
C10 C11 C14 121.6(3) . .
C12 C11 C14 121.0(3) . .
N2 C12 C11 122.7(3) . .
O6 C13 O5 125.9(3) . .
O6 C13 C8 117.8(3) . .
O5 C13 C8 116.3(3) . .
O7 C14 O8 126.9(3) . .
O7 C14 C11 116.7(3) . .
O8 C14 C11 116.3(3) . .
N3 C15 C16 122.3(3) . .
C17 C16 C15 117.9(3) . .
C17 C16 C21 121.5(3) . .
C15 C16 C21 120.6(3) . .
C18 C17 C16 119.8(3) . .
C17 C18 C19 118.7(3) . .
N3 C19 C18 122.1(3) . .
N3 C19 C20 116.1(3) . .
C18 C19 C20 121.7(3) . .
O10 C20 O9 126.2(3) . .
O10 C20 C19 117.5(3) . .
O9 C20 C19 116.3(3) . .
O11 C21 O12 126.6(3) . .
O11 C21 C16 117.0(3) . .
O12 C21 C16 116.4(3) . .
N4 C22 C23 110.2(4) . .
N5 C23 C22 108.6(4) . .
N5 C24 C25 110.8(4) . .
C24 C25 C26 116.6(4) . .
N6 C26 C25 111.0(3) . .
N6 C27 C28 108.6(4) . .
N7 C28 C27 109.0(4) . .
N7 C29 C30 111.3(3) . .
C29 C30 C31 116.1(4) . .
N4 C31 C30 111.3(3) . .
N9 C32 C33 109.8(3) 2_665 .
N8 C33 C32 108.8(3) . .
N8 C34 C35 112.9(3) . .
C34 C35 C36 116.3(3) . .
N9 C36 C35 112.4(3) . .
N10 C37 C38 113.2(4) . .
C37 C38 C39 117.4(4) . .
N11 C39 C38 110.4(4) . .
N11 C40 C41 109.3(4) . .
N10 C41 C40 109.1(4) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N7 2.084(4) .
Zn1 N6 2.095(3) .
Zn1 N5 2.100(4) .
Zn1 N4 2.115(3) .
Zn1 O12 2.171(3) 1_565
Zn1 O10 2.283(2) .
Zn2 N9 2.092(3) .
Zn2 N9 2.092(3) 2_665
Zn2 N8 2.102(3) 2_665
Zn2 N8 2.102(3) .
Zn2 O7 2.278(2) .
Zn2 O7 2.278(2) 2_665
Zn3 N11 2.093(4) 2_666
Zn3 N11 2.093(4) .
Zn3 N10 2.111(4) 2_666
Zn3 N10 2.111(4) .
Zn3 O13 2.223(3) .
Zn3 O13 2.223(3) 2_666
Zn4 O9 2.086(2) .
Zn4 O1 2.107(3) .
Zn4 O5 2.111(3) .
Zn4 N1 2.125(3) .
Zn4 N2 2.134(3) .
Zn4 N3 2.150(3) .
N1 C5 1.330(4) .
N1 C1 1.354(4) .
N2 C12 1.345(4) .
N2 C8 1.347(4) .
N3 C15 1.331(4) .
N3 C19 1.342(4) .
N4 C22 1.470(7) .
N4 C31 1.493(5) .
N5 C24 1.487(6) .
N5 C23 1.488(6) .
N6 C27 1.497(6) .
N6 C26 1.499(5) .
N7 C28 1.481(6) .
N7 C29 1.503(5) .
N8 C33 1.483(5) .
N8 C34 1.485(5) .
N9 C32 1.469(5) 2_665
N9 C36 1.478(5) .
N10 C41 1.481(7) 2_666
N10 C37 1.484(6) .
N11 C39 1.467(6) .
N11 C40 1.471(6) .
O1 C6 1.254(5) .
O2 C6 1.228(5) .
O3 C7 1.259(4) .
O4 C7 1.237(5) .
O5 C13 1.254(4) .
O6 C13 1.228(5) .
O7 C14 1.239(4) .
O8 C14 1.247(5) .
O9 C20 1.265(4) .
O10 C20 1.230(4) .
O11 C21 1.247(4) .
O12 C21 1.267(4) .
O12 Zn1 2.170(3) 1_545
C1 C2 1.373(5) .
C1 C6 1.529(5) .
C2 C3 1.395(5) .
C3 C4 1.375(5) .
C4 C5 1.406(5) .
C4 C7 1.511(5) .
C8 C9 1.378(5) .
C8 C13 1.532(5) .
C9 C10 1.387(5) .
C10 C11 1.383(5) .
C11 C12 1.392(5) .
C11 C14 1.519(5) .
C15 C16 1.404(5) .
C16 C17 1.383(5) .
C16 C21 1.509(4) .
C17 C18 1.381(5) .
C18 C19 1.386(5) .
C19 C20 1.515(4) .
C22 C23 1.532(7) .
C24 C25 1.520(7) .
C25 C26 1.526(7) .
C27 C28 1.510(7) .
C29 C30 1.518(7) .
C30 C31 1.547(7) .
C32 N9 1.469(5) 2_665
C32 C33 1.517(6) .
C34 C35 1.515(6) .
C35 C36 1.524(6) .
C37 C38 1.507(8) .
C38 C39 1.531(8) .
C40 C41 1.509(8) .
C41 N10 1.481(7) 2_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O19 H19B O15 0.87(2) 2.04(3) 2.877(7) 163(7) 1_455
O15 H15A O14 0.91(2) 1.94(4) 2.781(7) 154(5) 2_665
O14 H14B O2 0.890(19) 2.10(2) 2.990(6) 176(5) 1_565
O13 H13B O6 0.829(19) 1.92(2) 2.741(4) 170(4) .
O13 H13A O3 0.84(5) 1.89(5) 2.692(4) 160(5) 1_565
N11 H11' O4 0.893(19) 2.14(3) 2.960(5) 152(4) 1_565
N8 H8' O19 0.89(5) 2.20(5) 3.007(5) 151(4) 2_665
N6 H6' O9 0.88(5) 2.22(5) 3.035(4) 154(5) .
