#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:45:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211661.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_7211661
loop_
_publ_author_name
'Han, Zheng-Bo'
'Zhang, Guo-Xin'
_publ_section_title
;
 Solvothermal synthesis of two unique metal--organic frameworks: a 3-fold
 interpenetrating (3,4,5)-connected network and a 2-fold interpenetrating
 (4,5)-connected network
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              348
_journal_paper_doi               10.1039/b912158g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C39 H52 N9 O26 Zn3'
_chemical_formula_weight         1259.01
_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                98.332(15)
_cell_angle_beta                 102.598(15)
_cell_angle_gamma                108.716(16)
_cell_formula_units_Z            2
_cell_length_a                   12.644(3)
_cell_length_b                   13.825(3)
_cell_length_c                   15.768(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2477.9(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_method       'ω scan'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11086
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.8296
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0707P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                6524
_reflns_number_total             9684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912158g.txt
_cod_data_source_block           1
_cod_original_cell_volume        2477.9(8)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7211661
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 0.21305(5) 0.37412(4) 1.04425(4) 0.02741(15) Uani 1 1 d .
Zn2 Zn 0.34930(5) 1.14352(4) 1.49181(4) 0.02727(15) Uani 1 1 d .
Zn3 Zn 0.07928(5) 0.18308(4) 0.85673(3) 0.02509(15) Uani 1 1 d .
C1 C 0.1829(6) 0.5739(5) 0.6588(4) 0.0460(15) Uani 1 1 d .
C2 C -0.0232(5) 0.5442(4) 0.6206(3) 0.0386(13) Uani 1 1 d .
C3 C 0.1086(5) 0.6791(4) 0.5691(3) 0.0379(13) Uani 1 1 d .
C4 C 0.0527(6) 0.4351(4) 0.7071(3) 0.0410(14) Uani 1 1 d .
H4A H 0.1011 0.3954 0.6961 0.049 Uiso 1 1 calc R
H4B H -0.0279 0.3875 0.6853 0.049 Uiso 1 1 calc R
C5 C 0.0823(5) 0.4792(4) 0.8069(3) 0.0338(12) Uani 1 1 d .
H5A H 0.1523 0.5419 0.8251 0.041 Uiso 1 1 calc R
H5B H 0.0195 0.4991 0.8197 0.041 Uiso 1 1 calc R
C6 C 0.1011(4) 0.4012(4) 0.8599(3) 0.0270(10) Uani 1 1 d .
C7 C -0.0967(5) 0.6626(5) 0.5457(4) 0.0431(14) Uani 1 1 d .
H7A H -0.1677 0.6027 0.5156 0.052 Uiso 1 1 calc R
H7B H -0.0783 0.7048 0.5030 0.052 Uiso 1 1 calc R
C8 C -0.1157(5) 0.7272(5) 0.6227(4) 0.0484(15) Uani 1 1 d .
H8A H -0.0401 0.7748 0.6610 0.058 Uiso 1 1 calc R
H8B H -0.1506 0.6800 0.6573 0.058 Uiso 1 1 calc R
C9 C -0.1908(5) 0.7914(5) 0.5998(4) 0.0455(14) Uani 1 1 d .
C10 C 0.3159(5) 0.7036(4) 0.6061(4) 0.0452(14) Uani 1 1 d .
H10A H 0.3689 0.7226 0.6656 0.054 Uiso 1 1 calc R
H10B H 0.3197 0.7680 0.5871 0.054 Uiso 1 1 calc R
C11 C 0.3559(5) 0.6403(4) 0.5443(4) 0.0395(13) Uani 1 1 d .
H11A H 0.3610 0.5797 0.5667 0.047 Uiso 1 1 calc R
H11B H 0.2993 0.6151 0.4860 0.047 Uiso 1 1 calc R
C12 C 0.4711(6) 0.7026(7) 0.5355(5) 0.077(3) Uani 1 1 d .
C13 C -0.3608(4) 0.1746(4) 1.0545(3) 0.0286(11) Uani 1 1 d .
C14 C -0.2599(4) 0.1432(4) 1.1930(3) 0.0269(10) Uani 1 1 d .
C15 C -0.4726(4) 0.0827(4) 1.1466(3) 0.0277(10) Uani 1 1 d .
C16 C -0.1501(4) 0.2249(4) 1.0941(3) 0.0312(11) Uani 1 1 d .
H16A H -0.0858 0.2477 1.1481 0.037 Uiso 1 1 calc R
H16B H -0.1485 0.2854 1.0693 0.037 Uiso 1 1 calc R
C17 C -0.1364(4) 0.1420(4) 1.0269(3) 0.0305(11) Uani 1 1 d .
H17A H -0.1238 0.0879 1.0560 0.037 Uiso 1 1 calc R
H17B H -0.2081 0.1095 0.9787 0.037 Uiso 1 1 calc R
C18 C -0.0368(4) 0.1862(4) 0.9882(3) 0.0262(10) Uani 1 1 d .
C19 C -0.3745(5) 0.0398(4) 1.2791(3) 0.0311(11) Uani 1 1 d .
H19A H -0.4352 0.0490 1.3041 0.037 Uiso 1 1 calc R
H19B H -0.3011 0.0716 1.3258 0.037 Uiso 1 1 calc R
C20 C -0.3996(5) -0.0757(4) 1.2482(3) 0.0330(11) Uani 1 1 d .
H20A H -0.3435 -0.0836 1.2172 0.040 Uiso 1 1 calc R
H20B H -0.4761 -0.1074 1.2053 0.040 Uiso 1 1 calc R
C21 C -0.3964(5) -0.1362(4) 1.3210(3) 0.0343(12) Uani 1 1 d .
C22 C -0.5734(4) 0.1091(4) 1.0062(3) 0.0291(11) Uani 1 1 d .
H22A H -0.6313 0.0424 1.0048 0.035 Uiso 1 1 calc R
H22B H -0.5605 0.1055 0.9476 0.035 Uiso 1 1 calc R
C23 C -0.6201(4) 0.1946(4) 1.0252(3) 0.0360(12) Uani 1 1 d .
H23A H -0.5627 0.2615 1.0265 0.043 Uiso 1 1 calc R
H23B H -0.6341 0.1981 1.0834 0.043 Uiso 1 1 calc R
C24 C -0.7315(4) 0.1751(4) 0.9554(3) 0.0294(11) Uani 1 1 d .
C25 C -0.0164(5) 0.1366(4) 0.6642(3) 0.0402(13) Uani 1 1 d .
H25A H -0.0453 0.1883 0.6804 0.048 Uiso 1 1 calc R
C26 C -0.0340(5) 0.0977(4) 0.5751(3) 0.0413(14) Uani 1 1 d .
H26A H -0.0751 0.1225 0.5327 0.050 Uiso 1 1 calc R
C27 C 0.0090(4) 0.0215(3) 0.5475(3) 0.0220(9) Uani 1 1 d .
C28 C 0.0654(5) -0.0131(4) 0.6152(3) 0.0365(13) Uani 1 1 d .
H28A H 0.0950 -0.0649 0.6011 0.044 Uiso 1 1 calc R
C29 C 0.0781(5) 0.0285(4) 0.7035(3) 0.0346(12) Uani 1 1 d .
H29A H 0.1151 0.0025 0.7474 0.042 Uiso 1 1 calc R
C30 C 0.3116(6) 0.9150(4) 1.4390(4) 0.0478(16) Uani 1 1 d .
H30A H 0.3186 0.9202 1.4996 0.057 Uiso 1 1 calc R
C31 C 0.2891(6) 0.8182(4) 1.3860(3) 0.0452(15) Uani 1 1 d .
H31A H 0.2808 0.7601 1.4107 0.054 Uiso 1 1 calc R
C32 C 0.2789(4) 0.8080(4) 1.2956(3) 0.0312(11) Uani 1 1 d .
C33 C 0.2914(5) 0.8975(4) 1.2633(3) 0.0371(12) Uani 1 1 d .
H33A H 0.2850 0.8942 1.2030 0.045 Uiso 1 1 calc R
C34 C 0.3136(5) 0.9919(4) 1.3204(3) 0.0362(12) Uani 1 1 d .
H34A H 0.3217 1.0511 1.2971 0.043 Uiso 1 1 calc R
C35 C 0.1737(5) 0.5812(4) 1.0963(3) 0.0374(12) Uani 1 1 d .
H35A H 0.1330 0.5651 1.0362 0.045 Uiso 1 1 calc R
C36 C 0.1937(5) 0.6778(4) 1.1478(3) 0.0345(12) Uani 1 1 d .
H36A H 0.1664 0.7251 1.1225 0.041 Uiso 1 1 calc R
C37 C 0.2546(4) 0.7047(4) 1.2375(3) 0.0294(11) Uani 1 1 d .
C38 C 0.2905(5) 0.6299(4) 1.2700(3) 0.0379(13) Uani 1 1 d .
H38A H 0.3312 0.6441 1.3299 0.045 Uiso 1 1 calc R
C39 C 0.2671(5) 0.5349(4) 1.2151(3) 0.0420(14) Uani 1 1 d .
H39A H 0.2921 0.4858 1.2392 0.050 Uiso 1 1 calc R
N1 N 0.0706(4) 0.5194(4) 0.6577(3) 0.0399(11) Uani 1 1 d .
N2 N -0.0006(4) 0.6254(4) 0.5771(3) 0.0390(11) Uani 1 1 d .
N3 N 0.1971(4) 0.6495(4) 0.6103(3) 0.0396(11) Uani 1 1 d .
N4 N -0.2612(3) 0.1817(3) 1.1161(3) 0.0279(9) Uani 1 1 d .
N5 N -0.3682(3) 0.0937(3) 1.2041(2) 0.0268(9) Uani 1 1 d .
N6 N -0.4646(3) 0.1249(3) 1.0723(3) 0.0276(9) Uani 1 1 d .
N7 N 0.0400(3) 0.1040(3) 0.7286(2) 0.0263(9) Uani 1 1 d .
N8 N 0.3239(4) 1.0020(3) 1.4079(3) 0.0326(10) Uani 1 1 d .
N9 N 0.2096(4) 0.5093(3) 1.1278(3) 0.0308(9) Uani 1 1 d .
O1 O 0.2649(4) 0.5568(5) 0.6991(4) 0.0820(18) Uani 1 1 d .
O2 O -0.1200(4) 0.4981(4) 0.6256(3) 0.0610(12) Uani 1 1 d .
O3 O 0.1256(4) 0.7484(3) 0.5297(3) 0.0558(12) Uani 1 1 d .
O4 O 0.1719(3) 0.4368(3) 0.9361(2) 0.0350(8) Uani 1 1 d .
O5 O 0.0441(3) 0.3057(2) 0.8233(2) 0.0313(8) Uani 1 1 d .
O6 O -0.2099(7) 0.8421(6) 0.6600(4) 0.121(3) Uani 1 1 d .
O7 O -0.2310(3) 0.7903(3) 0.5203(3) 0.0484(10) Uani 1 1 d .
O8 O 0.4984(3) 0.7646(4) 0.5026(4) 0.112(3) Uani 1 1 d .
O9 O 0.5232(3) 0.6287(4) 0.5079(4) 0.116(5) Uani 0.50 1 d PR
O9' O 0.5476(3) 0.7574(4) 0.6242(4) 0.086(4) Uani 0.50 1 d PR
O10 O -0.3577(3) 0.2089(3) 0.9887(3) 0.0463(10) Uani 1 1 d .
O11 O -0.1711(3) 0.1525(3) 1.2459(2) 0.0394(9) Uani 1 1 d .
O12 O -0.5657(3) 0.0381(3) 1.1580(3) 0.0472(10) Uani 1 1 d .
O13 O -0.0340(3) 0.1242(3) 0.9210(2) 0.0332(8) Uani 1 1 d .
O14 O 0.0334(3) 0.2769(3) 1.0215(2) 0.0317(8) Uani 1 1 d .
O15 O -0.3549(3) -0.0837(3) 1.4006(2) 0.0390(9) Uani 1 1 d .
O16 O -0.4327(5) -0.2326(3) 1.2983(3) 0.0701(15) Uani 1 1 d .
O17 O -0.7838(3) 0.0905(3) 0.9015(2) 0.0396(9) Uani 1 1 d .
O18 O -0.7705(3) 0.2504(3) 0.9529(2) 0.0323(8) Uani 1 1 d .
O1W O 0.3903(3) 0.4598(3) 1.0651(3) 0.0532(11) Uani 1 1 d .
H1WA H 0.4374 0.4280 1.0630 0.064 Uiso 1 1 d R
H1WB H 0.4150 0.5265 1.0758 0.064 Uiso 1 1 d R
O2W O 0.2422(3) 0.3029(3) 1.1463(2) 0.0444(10) Uani 1 1 d .
H2WA H 0.1856 0.2572 1.1561 0.053 Uiso 1 1 d R
H2WB H 0.3111 0.3187 1.1792 0.053 Uiso 1 1 d R
O3W O 0.5640(12) 0.5738(9) 0.3543(7) 0.267(7) Uani 1 1 d .
H3WA H 0.5456 0.6016 0.3115 0.320 Uiso 1 1 d R
H3WB H 0.5959 0.5288 0.3479 0.320 Uiso 1 1 d R
O4W O 0.4447(7) 0.3573(7) 1.2613(5) 0.178(4) Uani 1 1 d .
H4WA H 0.4504 0.3854 1.3146 0.214 Uiso 1 1 d R
H4WB H 0.5035 0.3490 1.2483 0.214 Uiso 1 1 d R
O5W O 0.6028(5) 0.4327(5) 1.1121(4) 0.115(2) Uani 1 1 d .
H5WA H 0.6283 0.4395 1.0668 0.138 Uiso 1 1 d R
H5WB H 0.6494 0.4400 1.1625 0.138 Uiso 1 1 d R
O6W O 0.1123(5) 0.1081(4) 1.1582(3) 0.0885(18) Uani 1 1 d .
H6WA H 0.1173 0.0612 1.1196 0.106 Uiso 1 1 d R
H6WB H 0.1611 0.1308 1.2097 0.106 Uiso 1 1 d R
O7W O 0.4760(4) 0.6720(3) 1.1164(3) 0.0691(14) Uani 1 1 d .
H7WA H 0.5023 0.6993 1.1722 0.083 Uiso 1 1 d R
H7WB H 0.4769 0.7111 1.0794 0.083 Uiso 1 1 d R
O8W O 0.7268(13) 0.6653(13) 1.254(2) 0.62(2) Uani 1 1 d .
H8WA H 0.7954 0.6964 1.2887 0.741 Uiso 1 1 d R
H8WB H 0.7096 0.6071 1.2176 0.741 Uiso 1 1 d 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_1
_geom_angle_site_symmetry_3
O2W Zn1 O4 175.67(15) . .
O2W Zn1 O1W 93.84(17) . .
O4 Zn1 O1W 90.05(16) . .
O2W Zn1 N9 94.09(15) . .
O4 Zn1 N9 88.04(14) . .
O1W Zn1 N9 86.57(16) . .
O2W Zn1 O14 84.26(15) . .
O4 Zn1 O14 91.75(14) . .
O1W Zn1 O14 176.29(14) . .
N9 Zn1 O14 96.73(14) . .
O2W Zn1 O18 90.69(14) . 1_655
O4 Zn1 O18 87.52(13) . 1_655
O1W Zn1 O18 88.30(14) . 1_655
N9 Zn1 O18 173.21(15) . 1_655
O14 Zn1 O18 88.54(13) . 1_655
O8 Zn2 O7 114.33(19) 2_677 2_577
O8 Zn2 O15 109.94(19) 2_677 2_568
O7 Zn2 O15 109.21(16) 2_577 2_568
O8 Zn2 N8 105.3(2) 2_677 .
O7 Zn2 N8 122.69(18) 2_577 .
O15 Zn2 N8 93.16(15) 2_568 .
O13 Zn3 O18 103.61(15) . 1_655
O13 Zn3 O5 104.63(14) . .
O18 Zn3 O5 103.10(14) 1_655 .
O13 Zn3 N7 114.92(16) . .
O18 Zn3 N7 131.94(15) 1_655 .
O5 Zn3 N7 94.15(14) . .
O13 Zn3 C24 101.64(15) . 1_655
O18 Zn3 C24 28.98(14) 1_655 1_655
O5 Zn3 C24 130.26(15) . 1_655
N7 Zn3 C24 111.78(16) . 1_655
O1 C1 N1 122.8(5) . .
O1 C1 N3 121.2(6) . .
N1 C1 N3 116.0(5) . .
O2 C2 N1 122.2(5) . .
O2 C2 N2 121.8(5) . .
N1 C2 N2 116.0(5) . .
O3 C3 N3 121.9(5) . .
O3 C3 N2 122.2(5) . .
N3 C3 N2 115.9(4) . .
N1 C4 C5 111.6(4) . .
N1 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
N1 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C6 C5 C4 112.0(4) . .
C6 C5 H5A 109.2 . .
C4 C5 H5A 109.2 . .
C6 C5 H5B 109.2 . .
C4 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
O4 C6 O5 125.9(4) . .
O4 C6 C5 117.3(4) . .
O5 C6 C5 116.8(4) . .
N2 C7 C8 111.1(4) . .
N2 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
N2 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C7 C8 C9 117.1(5) . .
C7 C8 H8A 108.0 . .
C9 C8 H8A 108.0 . .
C7 C8 H8B 108.0 . .
C9 C8 H8B 108.0 . .
H8A C8 H8B 107.3 . .
O6 C9 O7 121.9(6) . .
O6 C9 C8 118.8(6) . .
O7 C9 C8 119.3(6) . .
N3 C10 C11 114.1(5) . .
N3 C10 H10A 108.7 . .
C11 C10 H10A 108.7 . .
N3 C10 H10B 108.7 . .
C11 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C12 C11 C10 111.7(6) . .
C12 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
O8 C12 O9 105.2(7) . .
O8 C12 O9' 97.6(7) . .
O9 C12 O9' 102.2(5) . .
O8 C12 C11 132.7(7) . .
O9 C12 C11 107.0(6) . .
O9' C12 C11 108.2(6) . .
O10 C13 N4 122.0(5) . .
O10 C13 N6 122.0(5) . .
N4 C13 N6 116.0(4) . .
O11 C14 N5 122.5(4) . .
O11 C14 N4 122.3(4) . .
N5 C14 N4 115.1(4) . .
O12 C15 N5 123.2(4) . .
O12 C15 N6 121.4(4) . .
N5 C15 N6 115.4(4) . .
N4 C16 C17 110.3(4) . .
N4 C16 H16A 109.6 . .
C17 C16 H16A 109.6 . .
N4 C16 H16B 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C18 C17 C16 113.1(4) . .
C18 C17 H17A 109.0 . .
C16 C17 H17A 109.0 . .
C18 C17 H17B 109.0 . .
C16 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
O14 C18 O13 125.3(4) . .
O14 C18 C17 119.5(4) . .
O13 C18 C17 115.2(4) . .
N5 C19 C20 111.3(4) . .
N5 C19 H19A 109.4 . .
C20 C19 H19A 109.4 . .
N5 C19 H19B 109.4 . .
C20 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C19 C20 C21 115.6(4) . .
C19 C20 H20A 108.4 . .
C21 C20 H20A 108.4 . .
C19 C20 H20B 108.4 . .
C21 C20 H20B 108.4 . .
H20A C20 H20B 107.4 . .
O16 C21 O15 124.7(5) . .
O16 C21 C20 118.0(5) . .
O15 C21 C20 117.3(4) . .
N6 C22 C23 113.2(4) . .
N6 C22 H22A 108.9 . .
C23 C22 H22A 108.9 . .
N6 C22 H22B 108.9 . .
C23 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C22 C23 C24 111.2(4) . .
C22 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
C22 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
O17 C24 O18 120.4(4) . .
O17 C24 C23 121.3(4) . .
O18 C24 C23 118.3(4) . .
O17 C24 Zn3 72.0(3) . 1_455
O18 C24 Zn3 48.5(2) . 1_455
C23 C24 Zn3 166.5(4) . 1_455
N7 C25 C26 123.2(5) . .
N7 C25 H25A 118.4 . .
C26 C25 H25A 118.4 . .
C25 C26 C27 120.6(5) . .
C25 C26 H26A 119.7 . .
C27 C26 H26A 119.7 . .
C28 C27 C26 115.5(4) . .
C28 C27 C27 122.9(5) . 2_556
C26 C27 C27 121.6(5) . 2_556
C29 C28 C27 120.6(4) . .
C29 C28 H28A 119.7 . .
C27 C28 H28A 119.7 . .
N7 C29 C28 123.0(4) . .
N7 C29 H29A 118.5 . .
C28 C29 H29A 118.5 . .
N8 C30 C31 123.5(5) . .
N8 C30 H30A 118.3 . .
C31 C30 H30A 118.3 . .
C30 C31 C32 119.7(5) . .
C30 C31 H31A 120.2 . .
C32 C31 H31A 120.2 . .
C33 C32 C31 117.0(5) . .
C33 C32 C37 122.5(5) . .
C31 C32 C37 120.5(5) . .
C34 C33 C32 120.2(5) . .
C34 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
N8 C34 C33 122.9(5) . .
N8 C34 H34A 118.5 . .
C33 C34 H34A 118.5 . .
N9 C35 C36 123.5(5) . .
N9 C35 H35A 118.3 . .
C36 C35 H35A 118.3 . .
C35 C36 C37 119.9(5) . .
C35 C36 H36A 120.1 . .
C37 C36 H36A 120.1 . .
C38 C37 C36 116.5(5) . .
C38 C37 C32 121.7(4) . .
C36 C37 C32 121.9(4) . .
C39 C38 C37 120.7(5) . .
C39 C38 H38A 119.7 . .
C37 C38 H38A 119.7 . .
N9 C39 C38 122.9(5) . .
N9 C39 H39A 118.6 . .
C38 C39 H39A 118.6 . .
C2 N1 C1 124.2(5) . .
C2 N1 C4 118.5(5) . .
C1 N1 C4 117.0(5) . .
C2 N2 C3 123.5(5) . .
C2 N2 C7 117.3(5) . .
C3 N2 C7 119.0(4) . .
C1 N3 C3 124.1(5) . .
C1 N3 C10 116.6(5) . .
C3 N3 C10 119.3(4) . .
C13 N4 C14 124.3(4) . .
C13 N4 C16 117.0(4) . .
C14 N4 C16 118.5(4) . .
C15 N5 C14 125.0(4) . .
C15 N5 C19 116.6(4) . .
C14 N5 C19 118.2(4) . .
C13 N6 C15 124.1(4) . .
C13 N6 C22 118.3(4) . .
C15 N6 C22 117.5(4) . .
C29 N7 C25 117.0(4) . .
C29 N7 Zn3 124.0(3) . .
C25 N7 Zn3 118.5(3) . .
C30 N8 C34 116.8(4) . .
C30 N8 Zn2 120.8(3) . .
C34 N8 Zn2 122.3(3) . .
C35 N9 C39 116.6(4) . .
C35 N9 Zn1 123.6(3) . .
C39 N9 Zn1 118.5(3) . .
C6 O4 Zn1 134.7(3) . .
C6 O5 Zn3 126.9(3) . .
C9 O7 Zn2 110.6(4) . 2_577
C12 O8 Zn2 130.7(5) . 2_677
C18 O13 Zn3 117.2(3) . .
C18 O14 Zn1 141.9(3) . .
C21 O15 Zn2 125.3(3) . 2_568
C24 O18 Zn3 102.5(3) . 1_455
C24 O18 Zn1 139.2(3) . 1_455
Zn3 O18 Zn1 107.57(15) 1_455 1_455
Zn1 O1W H1WA 120.1 . .
Zn1 O1W H1WB 119.9 . .
H1WA O1W H1WB 120.0 . .
Zn1 O2W H2WA 120.0 . .
Zn1 O2W H2WB 120.0 . .
H2WA O2W H2WB 120.0 . .
H3WA O3W H3WB 120.0 . .
H4WA O4W H4WB 120.0 . .
H5WA O5W H5WB 120.0 . .
H6WA O6W H6WB 120.0 . .
H7WA O7W H7WB 120.0 . .
H8WA O8W H8WB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2W 2.032(3) .
Zn1 O4 2.064(3) .
Zn1 O1W 2.096(4) .
Zn1 N9 2.143(4) .
Zn1 O14 2.155(3) .
Zn1 O18 2.165(3) 1_655
Zn2 O8 1.912(4) 2_677
Zn2 O7 1.978(4) 2_577
Zn2 O15 1.990(3) 2_568
Zn2 N8 2.083(4) .
Zn3 O13 1.966(3) .
Zn3 O18 1.994(3) 1_655
Zn3 O5 1.997(3) .
Zn3 N7 2.024(4) .
Zn3 C24 2.598(5) 1_655
C1 O1 1.203(7) .
C1 N1 1.372(8) .
C1 N3 1.372(7) .
C2 O2 1.212(7) .
C2 N1 1.371(7) .
C2 N2 1.385(7) .
C3 O3 1.204(6) .
C3 N3 1.376(7) .
C3 N2 1.385(7) .
C4 N1 1.479(6) .
C4 C5 1.519(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.503(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O4 1.251(6) .
C6 O5 1.259(6) .
C7 N2 1.483(6) .
C7 C8 1.510(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.518(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O6 1.211(7) .
C9 O7 1.242(7) .
C10 N3 1.468(7) .
C10 C11 1.491(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.483(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O8 1.068(8) .
C12 O9 1.447(10) .
C12 O9' 1.449(10) .
C13 O10 1.204(6) .
C13 N4 1.379(6) .
C13 N6 1.382(6) .
C14 O11 1.200(6) .
C14 N5 1.382(6) .
C14 N4 1.392(6) .
C15 O12 1.206(6) .
C15 N5 1.377(6) .
C15 N6 1.391(6) .
C16 N4 1.478(6) .
C16 C17 1.524(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.511(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O14 1.235(6) .
C18 O13 1.277(5) .
C19 N5 1.491(6) .
C19 C20 1.507(7) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.517(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 O16 1.230(6) .
C21 O15 1.257(6) .
C22 N6 1.464(6) .
C22 C23 1.502(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.504(7) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 O17 1.224(6) .
C24 O18 1.289(6) .
C24 Zn3 2.598(5) 1_455
C25 N7 1.328(6) .
C25 C26 1.372(7) .
C25 H25A 0.9300 .
C26 C27 1.390(7) .
C26 H26A 0.9300 .
C27 C28 1.382(6) .
C27 C27 1.469(8) 2_556
C28 C29 1.380(6) .
C28 H28A 0.9300 .
C29 N7 1.328(6) .
C29 H29A 0.9300 .
C30 N8 1.340(6) .
C30 C31 1.378(7) .
C30 H30A 0.9300 .
C31 C32 1.385(7) .
C31 H31A 0.9300 .
C32 C33 1.381(7) .
C32 C37 1.479(7) .
C33 C34 1.381(7) .
C33 H33A 0.9300 .
C34 N8 1.340(6) .
C34 H34A 0.9300 .
C35 N9 1.331(6) .
C35 C36 1.374(7) .
C35 H35A 0.9300 .
C36 C37 1.386(7) .
C36 H36A 0.9300 .
C37 C38 1.376(7) .
C38 C39 1.369(7) .
C38 H38A 0.9300 .
C39 N9 1.344(6) .
C39 H39A 0.9300 .
O7 Zn2 1.978(4) 2_577
O8 Zn2 1.912(4) 2_677
O15 Zn2 1.990(3) 2_568
O18 Zn3 1.994(3) 1_455
O18 Zn1 2.165(3) 1_455
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WA 0.8499 .
O2W H2WB 0.8499 .
O3W H3WA 0.8501 .
O3W H3WB 0.8499 .
O4W H4WA 0.8502 .
O4W H4WB 0.8500 .
O5W H5WA 0.8500 .
O5W H5WB 0.8501 .
O6W H6WA 0.8499 .
O6W H6WB 0.8499 .
O7W H7WA 0.8501 .
O7W H7WB 0.8499 .
O8W H8WA 0.8500 .
O8W H8WB 0.8500 .
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_1
_geom_torsion_site_symmetry_4
N1 C4 C5 C6 -162.1(5) . .
C4 C5 C6 O4 149.1(5) . .
C4 C5 C6 O5 -30.7(7) . .
N2 C7 C8 C9 166.2(5) . .
C7 C8 C9 O6 178.3(7) . .
C7 C8 C9 O7 -1.4(9) . .
N3 C10 C11 C12 174.0(5) . .
C10 C11 C12 O8 -72.6(12) . .
C10 C11 C12 O9 156.5(5) . .
C10 C11 C12 O9' 47.0(7) . .
N4 C16 C17 C18 169.0(4) . .
C16 C17 C18 O14 10.6(6) . .
C16 C17 C18 O13 -168.5(4) . .
N5 C19 C20 C21 174.3(4) . .
C19 C20 C21 O16 169.6(5) . .
C19 C20 C21 O15 -11.5(7) . .
N6 C22 C23 C24 179.8(4) . .
C22 C23 C24 O17 12.0(7) . .
C22 C23 C24 O18 -167.3(4) . .
C22 C23 C24 Zn3 -178.6(13) . 1_455
N7 C25 C26 C27 -1.0(10) . .
C25 C26 C27 C28 2.2(8) . .
C25 C26 C27 C27 179.8(6) . 2_556
C26 C27 C28 C29 -1.1(8) . .
C27 C27 C28 C29 -178.7(6) 2_556 .
C27 C28 C29 N7 -1.3(9) . .
N8 C30 C31 C32 0.4(10) . .
C30 C31 C32 C33 -0.4(9) . .
C30 C31 C32 C37 -179.9(5) . .
C31 C32 C33 C34 0.2(8) . .
C37 C32 C33 C34 179.7(5) . .
C32 C33 C34 N8 0.0(9) . .
N9 C35 C36 C37 0.3(9) . .
C35 C36 C37 C38 -0.8(8) . .
C35 C36 C37 C32 179.6(5) . .
C33 C32 C37 C38 151.2(6) . .
C31 C32 C37 C38 -29.3(8) . .
C33 C32 C37 C36 -29.3(8) . .
C31 C32 C37 C36 150.2(6) . .
C36 C37 C38 C39 0.5(8) . .
C32 C37 C38 C39 180.0(5) . .
C37 C38 C39 N9 0.5(9) . .
O2 C2 N1 C1 -175.5(6) . .
N2 C2 N1 C1 4.5(8) . .
O2 C2 N1 C4 -1.5(8) . .
N2 C2 N1 C4 178.5(5) . .
O1 C1 N1 C2 172.7(6) . .
N3 C1 N1 C2 -7.8(8) . .
O1 C1 N1 C4 -1.4(9) . .
N3 C1 N1 C4 178.1(5) . .
C5 C4 N1 C2 -95.7(6) . .
C5 C4 N1 C1 78.7(6) . .
O2 C2 N2 C3 -179.2(5) . .
N1 C2 N2 C3 0.8(8) . .
O2 C2 N2 C7 7.0(8) . .
N1 C2 N2 C7 -173.0(5) . .
O3 C3 N2 C2 178.8(5) . .
N3 C3 N2 C2 -2.2(8) . .
O3 C3 N2 C7 -7.5(8) . .
N3 C3 N2 C7 171.5(5) . .
C8 C7 N2 C2 74.5(6) . .
C8 C7 N2 C3 -99.6(6) . .
O1 C1 N3 C3 -174.2(6) . .
N1 C1 N3 C3 6.3(8) . .
O1 C1 N3 C10 3.4(9) . .
N1 C1 N3 C10 -176.1(5) . .
O3 C3 N3 C1 177.4(6) . .
N2 C3 N3 C1 -1.5(8) . .
O3 C3 N3 C10 -0.2(8) . .
N2 C3 N3 C10 -179.1(5) . .
C11 C10 N3 C1 76.1(7) . .
C11 C10 N3 C3 -106.1(6) . .
O10 C13 N4 C14 -179.8(5) . .
N6 C13 N4 C14 -0.3(7) . .
O10 C13 N4 C16 -5.4(7) . .
N6 C13 N4 C16 174.1(4) . .
O11 C14 N4 C13 -178.7(5) . .
N5 C14 N4 C13 1.1(7) . .
O11 C14 N4 C16 7.0(7) . .
N5 C14 N4 C16 -173.2(4) . .
C17 C16 N4 C13 -77.9(5) . .
C17 C16 N4 C14 96.8(5) . .
O12 C15 N5 C14 179.2(5) . .
N6 C15 N5 C14 0.6(7) . .
O12 C15 N5 C19 4.7(7) . .
N6 C15 N5 C19 -173.9(4) . .
O11 C14 N5 C15 178.6(5) . .
N4 C14 N5 C15 -1.3(7) . .
O11 C14 N5 C19 -7.0(7) . .
N4 C14 N5 C19 173.2(4) . .
C20 C19 N5 C15 79.1(5) . .
C20 C19 N5 C14 -95.8(5) . .
O10 C13 N6 C15 179.1(5) . .
N4 C13 N6 C15 -0.5(7) . .
O10 C13 N6 C22 3.4(7) . .
N4 C13 N6 C22 -176.1(4) . .
O12 C15 N6 C13 -178.3(5) . .
N5 C15 N6 C13 0.3(7) . .
O12 C15 N6 C22 -2.6(7) . .
N5 C15 N6 C22 176.1(4) . .
C23 C22 N6 C13 -94.4(5) . .
C23 C22 N6 C15 89.6(5) . .
C28 C29 N7 C25 2.5(8) . .
C28 C29 N7 Zn3 -169.7(4) . .
C26 C25 N7 C29 -1.4(8) . .
C26 C25 N7 Zn3 171.3(5) . .
O13 Zn3 N7 C29 -93.0(4) . .
O18 Zn3 N7 C29 47.0(5) 1_655 .
O5 Zn3 N7 C29 158.7(4) . .
C24 Zn3 N7 C29 22.1(5) 1_655 .
O13 Zn3 N7 C25 94.8(4) . .
O18 Zn3 N7 C25 -125.2(4) 1_655 .
O5 Zn3 N7 C25 -13.4(4) . .
C24 Zn3 N7 C25 -150.0(4) 1_655 .
C31 C30 N8 C34 -0.1(9) . .
C31 C30 N8 Zn2 176.8(5) . .
C33 C34 N8 C30 -0.1(8) . .
C33 C34 N8 Zn2 -176.9(4) . .
O8 Zn2 N8 C30 115.4(5) 2_677 .
O7 Zn2 N8 C30 -111.5(5) 2_577 .
O15 Zn2 N8 C30 3.7(5) 2_568 .
O8 Zn2 N8 C34 -67.9(5) 2_677 .
O7 Zn2 N8 C34 65.2(5) 2_577 .
O15 Zn2 N8 C34 -179.5(4) 2_568 .
C36 C35 N9 C39 0.7(8) . .
C36 C35 N9 Zn1 -165.9(4) . .
C38 C39 N9 C35 -1.1(8) . .
C38 C39 N9 Zn1 166.2(5) . .
O2W Zn1 N9 C35 -168.4(4) . .
O4 Zn1 N9 C35 7.9(4) . .
O1W Zn1 N9 C35 98.0(4) . .
O14 Zn1 N9 C35 -83.7(4) . .
O18 Zn1 N9 C35 57.0(13) 1_655 .
O2W Zn1 N9 C39 25.2(4) . .
O4 Zn1 N9 C39 -158.5(4) . .
O1W Zn1 N9 C39 -68.4(4) . .
O14 Zn1 N9 C39 109.9(4) . .
O18 Zn1 N9 C39 -109.4(11) 1_655 .
O5 C6 O4 Zn1 -12.0(8) . .
C5 C6 O4 Zn1 168.3(3) . .
O2W Zn1 O4 C6 -15(2) . .
O1W Zn1 O4 C6 139.0(5) . .
N9 Zn1 O4 C6 -134.4(5) . .
O14 Zn1 O4 C6 -37.7(5) . .
O18 Zn1 O4 C6 50.7(5) 1_655 .
O4 C6 O5 Zn3 -18.9(7) . .
C5 C6 O5 Zn3 160.9(3) . .
O13 Zn3 O5 C6 103.8(4) . .
O18 Zn3 O5 C6 -4.3(4) 1_655 .
N7 Zn3 O5 C6 -139.2(4) . .
C24 Zn3 O5 C6 -15.9(5) 1_655 .
O6 C9 O7 Zn2 -11.1(9) . 2_577
C8 C9 O7 Zn2 168.7(4) . 2_577
O9 C12 O8 Zn2 -59.3(11) . 2_677
O9' C12 O8 Zn2 45.7(10) . 2_677
C11 C12 O8 Zn2 169.2(6) . 2_677
O14 C18 O13 Zn3 -7.6(6) . .
C17 C18 O13 Zn3 171.4(3) . .
O18 Zn3 O13 C18 52.4(4) 1_655 .
O5 Zn3 O13 C18 -55.3(4) . .
N7 Zn3 O13 C18 -157.1(3) . .
C24 Zn3 O13 C18 82.0(3) 1_655 .
O13 C18 O14 Zn1 -31.6(8) . .
C17 C18 O14 Zn1 149.4(4) . .
O2W Zn1 O14 C18 -78.6(5) . .
O4 Zn1 O14 C18 99.7(5) . .
O1W Zn1 O14 C18 -19(3) . .
N9 Zn1 O14 C18 -172.0(5) . .
O18 Zn1 O14 C18 12.2(5) 1_655 .
O16 C21 O15 Zn2 -5.0(9) . 2_568
C20 C21 O15 Zn2 176.1(3) . 2_568
O17 C24 O18 Zn3 4.1(5) . 1_455
C23 C24 O18 Zn3 -176.5(4) . 1_455
O17 C24 O18 Zn1 141.1(4) . 1_455
C23 C24 O18 Zn1 -39.6(7) . 1_455
Zn3 C24 O18 Zn1 136.9(5) 1_455 1_455
