#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:13:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179367 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/64/4326489.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_4326489
loop_
_publ_author_name
'Mohd Zulkefeli'
'Asami Suzuki'
'Motoo Shiro'
'Yosuke Hisamatsu'
'Eiichi Kimura'
'Shin Aoki'
_publ_section_title
;
 Selective Hydrolysis of Phosphate Monoester by a Supramolecular
 Phosphatase Formed by the Self-Assembly of a Bis(Zn2+-cyclen) Complex,
 Cyanuric Acid, and Copper in an Aqueous Solution (Cyclen =
 1,4,7,10-Tetraazacyclododecane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10113
_journal_page_last               10123
_journal_paper_doi               10.1021/ic201072q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C62 H98 N26 O6 Zn4, 14.77(H2 O), 4(N O3)'
_chemical_formula_sum            'C62 H127.53 N30 O32.77 Zn4'
_chemical_formula_weight         2079.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                99.150(7)
_cell_angle_beta                 104.168(8)
_cell_angle_gamma                113.427(8)
_cell_formula_units_Z            2
_cell_length_a                   14.5197(4)
_cell_length_b                   18.2300(5)
_cell_length_c                   19.7922(14)
_cell_measurement_reflns_used    54030
_cell_measurement_temperature    153
_cell_measurement_theta_max      44.52
_cell_measurement_theta_min      3.88
_cell_volume                     4463.2(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            93388
_diffrn_reflns_theta_full        44.49
_diffrn_reflns_theta_max         44.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       needle
_exptl_crystal_F_000             2183.88
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     910
_refine_ls_number_reflns         10666
_refine_ls_number_restraints     1116
_refine_ls_R_factor_gt           0.1179
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1585P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3345
_reflns_number_gt                4717
_reflns_number_total             6980
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic201072q_si_002.cif
_cod_data_source_block           compound-2
_cod_original_cell_volume        4463.1(6)
_cod_database_code               4326489
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66196(15) 0.64603(13) 0.67040(11) 0.1047(8) Uani 1 1 d U . .
Zn2 Zn 0.92635(17) 1.35568(14) 0.28279(12) 0.1184(8) Uani 1 1 d U . .
N1 N 0.7046(8) 0.7610(6) 0.6326(5) 0.124(3) Uani 1 1 d DU . .
C1 C 0.7230(12) 0.8253(8) 0.6978(7) 0.145(4) Uani 1 1 d DU . .
H1A H 0.7598 0.8813 0.6917 0.174 Uiso 1 1 calc R . .
H1B H 0.6532 0.8179 0.7014 0.174 Uiso 1 1 calc R . .
C2 C 0.7859(11) 0.8210(8) 0.7644(7) 0.147(4) Uani 1 1 d DU . .
H2A H 0.7910 0.8621 0.8062 0.176 Uiso 1 1 calc R . .
H2B H 0.8591 0.8356 0.7638 0.176 Uiso 1 1 calc R . .
N2 N 0.7380(8) 0.7373(6) 0.7728(5) 0.133(3) Uani 1 1 d DU . .
H2N H 0.7926 0.7283 0.7996 0.160 Uiso 1 1 calc R . .
C3 C 0.6601(11) 0.7225(8) 0.8091(7) 0.147(4) Uani 1 1 d DU . .
H3A H 0.6972 0.7547 0.8612 0.176 Uiso 1 1 calc R . .
H3B H 0.6098 0.7435 0.7878 0.176 Uiso 1 1 calc R . .
C4 C 0.6002(11) 0.6356(9) 0.8038(6) 0.146(4) Uani 1 1 d DU . .
H4A H 0.5419 0.6283 0.8237 0.175 Uiso 1 1 calc R . .
H4B H 0.6474 0.6162 0.8323 0.175 Uiso 1 1 calc R . .
N3 N 0.5554(8) 0.5866(6) 0.7267(5) 0.139(3) Uani 1 1 d DU . .
H3N H 0.5506 0.5338 0.7242 0.166 Uiso 1 1 calc R . .
C5 C 0.4510(10) 0.5770(11) 0.6857(7) 0.144(4) Uani 1 1 d DU . .
H5A H 0.4483 0.6306 0.6987 0.173 Uiso 1 1 calc R . .
H5B H 0.3948 0.5347 0.6982 0.173 Uiso 1 1 calc R . .
C6 C 0.4317(9) 0.5510(8) 0.6081(7) 0.133(4) Uani 1 1 d DU . .
H6A H 0.3633 0.5487 0.5806 0.160 Uiso 1 1 calc R . .
H6B H 0.4261 0.4943 0.5942 0.160 Uiso 1 1 calc R . .
N4 N 0.5180(7) 0.6090(6) 0.5892(5) 0.126(3) Uani 1 1 d DU . .
H4N H 0.5194 0.5812 0.5461 0.151 Uiso 1 1 calc R . .
C7 C 0.5098(9) 0.6829(8) 0.5799(8) 0.136(4) Uani 1 1 d DU . .
H7A H 0.4987 0.7096 0.6227 0.163 Uiso 1 1 calc R . .
H7B H 0.4476 0.6678 0.5363 0.163 Uiso 1 1 calc R . .
C8 C 0.6099(10) 0.7433(8) 0.5711(6) 0.127(4) Uani 1 1 d DU . .
H8A H 0.6161 0.7194 0.5249 0.152 Uiso 1 1 calc R . .
H8B H 0.6060 0.7960 0.5690 0.152 Uiso 1 1 calc R . .
C9 C 0.8007(13) 0.7789(10) 0.6111(9) 0.131(3) Uani 1 1 d U . .
H9A H 0.7906 0.7273 0.5782 0.157 Uiso 1 1 calc R . .
H9B H 0.8634 0.7964 0.6550 0.157 Uiso 1 1 calc R . .
N5 N 0.8118(8) 0.8929(8) 0.4617(4) 0.134(4) Uani 1 1 d GU . .
C10 C 0.7892(8) 0.8323(5) 0.4970(7) 0.132(4) Uani 1 1 d GU . .
H10 H 0.7484 0.7751 0.4697 0.159 Uiso 1 1 calc R . .
C11 C 0.8242(9) 0.8533(7) 0.5695(7) 0.134(4) Uani 1 1 d GU . .
C12 C 0.8761(9) 0.9320(8) 0.6111(5) 0.137(4) Uani 1 1 d GU . .
H12 H 0.8954 0.9449 0.6626 0.164 Uiso 1 1 calc R . .
C13 C 0.9011(8) 0.9950(5) 0.5772(6) 0.130(4) Uani 1 1 d GU . .
H13 H 0.9457 1.0515 0.6056 0.156 Uiso 1 1 calc R . .
C14 C 0.8617(8) 0.9759(6) 0.5027(6) 0.123(4) Uani 1 1 d GU . .
N6 N 0.9274(8) 1.1196(8) 0.5058(4) 0.133(4) Uani 1 1 d GU . .
C15 C 0.8829(8) 1.0382(6) 0.4648(6) 0.119(3) Uani 1 1 d GU . .
C16 C 0.8646(7) 1.0192(5) 0.3934(6) 0.116(4) Uani 1 1 d GU . .
H16 H 0.8330 0.9621 0.3664 0.139 Uiso 1 1 calc R . .
C17 C 0.8889(8) 1.0771(8) 0.3584(4) 0.122(4) Uani 1 1 d GU . .
H17 H 0.8815 1.0623 0.3084 0.147 Uiso 1 1 calc R . .
C18 C 0.9256(8) 1.1596(7) 0.3970(6) 0.122(3) Uani 1 1 d GU . .
C19 C 0.9481(8) 1.1819(5) 0.4709(6) 0.127(4) Uani 1 1 d GU . .
H19 H 0.9774 1.2388 0.4978 0.152 Uiso 1 1 calc R . .
C20 C 0.9565(13) 1.2285(10) 0.3595(9) 0.130(3) Uani 1 1 d U . .
H20A H 1.0134 1.2809 0.3961 0.156 Uiso 1 1 calc R . .
H20B H 0.9859 1.2132 0.3226 0.156 Uiso 1 1 calc R . .
N7 N 0.8671(9) 1.2435(6) 0.3242(6) 0.134(3) Uani 1 1 d DU . .
C21 C 0.8189(12) 1.2658(8) 0.3776(7) 0.146(4) Uani 1 1 d DU . .
H21A H 0.7602 1.2141 0.3780 0.175 Uiso 1 1 calc R . .
H21B H 0.8736 1.2906 0.4269 0.175 Uiso 1 1 calc R . .
C22 C 0.7777(11) 1.3234(9) 0.3621(9) 0.149(4) Uani 1 1 d DU . .
H22A H 0.7565 1.3417 0.4031 0.179 Uiso 1 1 calc R . .
H22B H 0.7133 1.2949 0.3179 0.179 Uiso 1 1 calc R . .
N8 N 0.8559(9) 1.3959(7) 0.3512(5) 0.142(3) Uani 1 1 d DU . .
H8N H 0.9088 1.4282 0.3960 0.170 Uiso 1 1 calc R . .
C23 C 0.8165(12) 1.4491(8) 0.3203(7) 0.150(4) Uani 1 1 d DU . .
H23A H 0.7610 1.4517 0.3399 0.181 Uiso 1 1 calc R . .
H23B H 0.8758 1.5063 0.3352 0.181 Uiso 1 1 calc R . .
C24 C 0.7719(12) 1.4192(11) 0.2416(7) 0.157(4) Uani 1 1 d DU . .
H24A H 0.7495 1.4586 0.2222 0.189 Uiso 1 1 calc R . .
H24B H 0.7085 1.3640 0.2260 0.189 Uiso 1 1 calc R . .
N9 N 0.8536(10) 1.4124(6) 0.2139(5) 0.148(3) Uani 1 1 d DU . .
H9N H 0.9048 1.4657 0.2190 0.178 Uiso 1 1 calc R . .
C25 C 0.8150(13) 1.3618(9) 0.1381(7) 0.161(4) Uani 1 1 d DU . .
H25A H 0.7548 1.3690 0.1091 0.193 Uiso 1 1 calc R . .
H25B H 0.8729 1.3809 0.1173 0.193 Uiso 1 1 calc R . .
C26 C 0.7803(12) 1.2748(8) 0.1342(7) 0.160(5) Uani 1 1 d DU . .
H26A H 0.7645 1.2427 0.0840 0.192 Uiso 1 1 calc R . .
H26B H 0.7136 1.2531 0.1459 0.192 Uiso 1 1 calc R . .
N10 N 0.8613(9) 1.2624(6) 0.1847(5) 0.145(3) Uani 1 1 d DU . .
H10N H 0.9156 1.2700 0.1654 0.174 Uiso 1 1 calc R . .
C27 C 0.8247(13) 1.1816(7) 0.1950(7) 0.157(4) Uani 1 1 d DU . .
H27A H 0.8838 1.1662 0.2036 0.189 Uiso 1 1 calc R . .
H27B H 0.7664 1.1405 0.1503 0.189 Uiso 1 1 calc R . .
C28 C 0.7850(11) 1.1779(8) 0.2579(7) 0.150(4) Uani 1 1 d DU . .
H28A H 0.7196 1.1856 0.2467 0.180 Uiso 1 1 calc R . .
H28B H 0.7664 1.1224 0.2662 0.180 Uiso 1 1 calc R . .
N11 N 0.7459(4) 0.5878(3) 0.6559(3) 0.099(3) Uani 1 1 d GU . .
C29 C 0.8554(4) 0.6275(3) 0.6890(2) 0.102(3) Uani 1 1 d GU . .
N12 N 0.9149(4) 0.5876(3) 0.6792(3) 0.111(3) Uani 1 1 d GU . .
C30 C 0.8650(4) 0.5122(3) 0.6359(3) 0.122(3) Uani 1 1 d GU . .
N13 N 0.7610(4) 0.4702(3) 0.6004(3) 0.118(3) Uani 1 1 d GU . .
H13N H 0.7314 0.4195 0.5704 0.142 Uiso 1 1 calc R . .
C31 C 0.6996(4) 0.5125(3) 0.6140(3) 0.107(3) Uani 1 1 d GU . .
O1 O 0.8991(5) 0.6997(3) 0.7318(3) 0.103(3) Uani 1 1 d GU . .
O2 O 0.9179(5) 0.4717(4) 0.6225(4) 0.139(3) Uani 1 1 d GU . .
O3 O 0.6006(4) 0.4701(4) 0.5793(4) 0.112(3) Uani 1 1 d GU . .
Zn3 Zn 0.53620(16) 0.26100(15) 0.91177(12) 0.1312(10) Uani 1 1 d U . .
Zn4 Zn 0.08331(16) -0.21636(13) 0.07359(10) 0.1060(8) Uani 1 1 d U . .
N14 N 0.4487(8) 0.1810(6) 0.7971(5) 0.126(3) Uani 1 1 d DU . .
C32 C 0.3645(10) 0.1044(8) 0.8041(7) 0.135(4) Uani 1 1 d DU . .
H32A H 0.3073 0.1167 0.8130 0.162 Uiso 1 1 calc R . .
H32B H 0.3325 0.0592 0.7578 0.162 Uiso 1 1 calc R . .
C33 C 0.4072(12) 0.0761(7) 0.8627(7) 0.151(4) Uani 1 1 d DU . .
H33A H 0.4571 0.0562 0.8505 0.181 Uiso 1 1 calc R . .
H33B H 0.3482 0.0286 0.8681 0.181 Uiso 1 1 calc R . .
N15 N 0.4630(9) 0.1424(6) 0.9310(5) 0.153(3) Uani 1 1 d DU . .
H15N H 0.5170 0.1332 0.9586 0.183 Uiso 1 1 calc R . .
C34 C 0.3985(12) 0.1492(8) 0.9749(8) 0.177(5) Uani 1 1 d DU . .
H34A H 0.3329 0.1482 0.9438 0.212 Uiso 1 1 calc R . .
H34B H 0.3767 0.1004 0.9942 0.212 Uiso 1 1 calc R . .
C35 C 0.4551(13) 0.2252(9) 1.0352(7) 0.178(5) Uani 1 1 d DU . .
H35A H 0.5164 0.2242 1.0697 0.214 Uiso 1 1 calc R . .
H35B H 0.4069 0.2301 1.0614 0.214 Uiso 1 1 calc R . .
N16 N 0.4927(10) 0.2964(7) 1.0056(5) 0.169(4) Uani 1 1 d DU . .
H16N H 0.5529 0.3403 1.0412 0.203 Uiso 1 1 calc R . .
C36 C 0.4149(12) 0.3264(10) 0.9790(8) 0.182(5) Uani 1 1 d DU . .
H36A H 0.4074 0.3586 1.0206 0.218 Uiso 1 1 calc R . .
H36B H 0.3444 0.2783 0.9506 0.218 Uiso 1 1 calc R . .
C37 C 0.4505(12) 0.3790(8) 0.9333(7) 0.171(4) Uani 1 1 d DU . .
H37A H 0.5169 0.4302 0.9631 0.205 Uiso 1 1 calc R . .
H37B H 0.3954 0.3960 0.9124 0.205 Uiso 1 1 calc R . .
N17 N 0.4700(9) 0.3340(6) 0.8739(5) 0.158(3) Uani 1 1 d DU . .
H17N H 0.5182 0.3730 0.8586 0.190 Uiso 1 1 calc R . .
C38 C 0.3760(11) 0.2801(9) 0.8120(7) 0.152(4) Uani 1 1 d DU . .
H38A H 0.3483 0.3141 0.7875 0.182 Uiso 1 1 calc R . .
H38B H 0.3200 0.2430 0.8282 0.182 Uiso 1 1 calc R . .
C39 C 0.4017(11) 0.2280(8) 0.7591(6) 0.135(4) Uani 1 1 d DU . .
H39A H 0.3357 0.1887 0.7180 0.162 Uiso 1 1 calc R . .
H39B H 0.4527 0.2647 0.7394 0.162 Uiso 1 1 calc R . .
C40 C 0.5222(11) 0.1619(10) 0.7646(8) 0.114(3) Uani 1 1 d U . .
H40A H 0.5457 0.1269 0.7905 0.136 Uiso 1 1 calc R . .
H40B H 0.5863 0.2152 0.7744 0.136 Uiso 1 1 calc R . .
N18 N 0.3842(7) -0.0116(4) 0.5874(6) 0.111(3) Uani 1 1 d GU . .
C41 C 0.4241(8) 0.0329(6) 0.6595(5) 0.113(4) Uani 1 1 d GU . .
H41 H 0.4140 0.0043 0.6953 0.135 Uiso 1 1 calc R . .
C42 C 0.4771(8) 0.1161(6) 0.6797(4) 0.105(3) Uani 1 1 d GU . .
C43 C 0.4889(7) 0.1599(4) 0.6318(6) 0.108(4) Uani 1 1 d GU . .
H43 H 0.5243 0.2192 0.6477 0.130 Uiso 1 1 calc R . .
C44 C 0.4484(8) 0.1171(6) 0.5585(5) 0.105(3) Uani 1 1 d GU . .
H44 H 0.4567 0.1473 0.5236 0.126 Uiso 1 1 calc R . .
C45 C 0.3962(7) 0.0312(6) 0.5356(4) 0.102(3) Uani 1 1 d GU . .
N19 N 0.3891(7) 0.0244(4) 0.4151(6) 0.119(3) Uani 1 1 d GU . .
C46 C 0.3559(8) -0.0205(6) 0.4613(4) 0.107(3) Uani 1 1 d GU . .
C47 C 0.2872(8) -0.1015(6) 0.4356(5) 0.103(4) Uani 1 1 d GU . .
H47 H 0.2636 -0.1305 0.4687 0.123 Uiso 1 1 calc R . .
C48 C 0.2503(7) -0.1434(4) 0.3655(6) 0.107(4) Uani 1 1 d GU . .
H48 H 0.2029 -0.2015 0.3489 0.129 Uiso 1 1 calc R . .
C49 C 0.2825(8) -0.1002(6) 0.3170(4) 0.098(3) Uani 1 1 d GU . .
C50 C 0.3515(8) -0.0161(6) 0.3412(5) 0.114(4) Uani 1 1 d GU . .
H50 H 0.3728 0.0137 0.3080 0.137 Uiso 1 1 calc R . .
C51 C 0.2427(11) -0.1422(9) 0.2353(7) 0.106(3) Uani 1 1 d U . .
H51A H 0.2998 -0.1132 0.2161 0.127 Uiso 1 1 calc R . .
H51B H 0.2321 -0.2004 0.2282 0.127 Uiso 1 1 calc R . .
N20 N 0.1442(7) -0.1446(6) 0.1912(4) 0.112(3) Uani 1 1 d DU . .
C52 C 0.0536(9) -0.1858(8) 0.2182(6) 0.126(4) Uani 1 1 d DU . .
H52A H 0.0617 -0.2305 0.2375 0.151 Uiso 1 1 calc R . .
H52B H 0.0565 -0.1441 0.2585 0.151 Uiso 1 1 calc R . .
C53 C -0.0485(9) -0.2209(9) 0.1613(7) 0.137(4) Uani 1 1 d DU . .
H53A H -0.0610 -0.1753 0.1464 0.164 Uiso 1 1 calc R . .
H53B H -0.1057 -0.2513 0.1799 0.164 Uiso 1 1 calc R . .
N21 N -0.0533(7) -0.2778(6) 0.0983(5) 0.127(3) Uani 1 1 d DU . .
H21N H -0.0526 -0.3247 0.1109 0.152 Uiso 1 1 calc R . .
C54 C -0.1465(10) -0.3050(8) 0.0334(7) 0.140(4) Uani 1 1 d DU . .
H54A H -0.1594 -0.3580 0.0010 0.168 Uiso 1 1 calc R . .
H54B H -0.2102 -0.3155 0.0479 0.168 Uiso 1 1 calc R . .
C55 C -0.1310(10) -0.2426(10) -0.0056(8) 0.148(4) Uani 1 1 d DU . .
H55A H -0.1221 -0.1902 0.0254 0.178 Uiso 1 1 calc R . .
H55B H -0.1938 -0.2627 -0.0502 0.178 Uiso 1 1 calc R . .
N22 N -0.0353(8) -0.2274(6) -0.0249(5) 0.141(3) Uani 1 1 d DU . .
H22N H -0.0498 -0.2734 -0.0616 0.169 Uiso 1 1 calc R . .
C56 C 0.0095(11) -0.1517(8) -0.0471(6) 0.153(4) Uani 1 1 d DU . .
H56A H -0.0488 -0.1429 -0.0766 0.183 Uiso 1 1 calc R . .
H56B H 0.0529 -0.1575 -0.0772 0.183 Uiso 1 1 calc R . .
C57 C 0.0759(12) -0.0806(8) 0.0177(7) 0.156(4) Uani 1 1 d DU . .
H57A H 0.0307 -0.0715 0.0449 0.188 Uiso 1 1 calc R . .
H57B H 0.1103 -0.0297 0.0031 0.188 Uiso 1 1 calc R . .
N23 N 0.1577(8) -0.0948(6) 0.0646(5) 0.135(3) Uani 1 1 d DU . .
H23N H 0.2064 -0.0932 0.0411 0.162 Uiso 1 1 calc R . .
C58 C 0.2161(11) -0.0349(7) 0.1351(6) 0.143(4) Uani 1 1 d DU . .
H58A H 0.2234 0.0206 0.1316 0.171 Uiso 1 1 calc R . .
H58B H 0.2886 -0.0304 0.1529 0.171 Uiso 1 1 calc R . .
C59 C 0.1594(12) -0.0606(7) 0.1879(7) 0.131(4) Uani 1 1 d DU . .
H59A H 0.2018 -0.0202 0.2368 0.157 Uiso 1 1 calc R . .
H59B H 0.0891 -0.0607 0.1723 0.157 Uiso 1 1 calc R . .
N24 N 0.6913(3) 0.3056(3) 0.9363(3) 0.103(3) Uani 1 1 d GU . .
C60 C 0.7406(4) 0.2552(3) 0.9302(2) 0.093(3) Uani 1 1 d GU . .
N25 N 0.8470(4) 0.2883(3) 0.9418(2) 0.093(3) Uani 1 1 d GU . .
C61 C 0.9000(3) 0.3690(3) 0.9596(2) 0.096(3) Uani 1 1 d GU . .
N26 N 0.8610(4) 0.4221(3) 0.9715(3) 0.100(3) Uani 1 1 d GU . .
H26N H 0.9016 0.4765 0.9869 0.120 Uiso 1 1 calc R . .
C62 C 0.7481(4) 0.3856(3) 0.9578(3) 0.109(3) Uani 1 1 d GU . .
O4 O 0.6853(5) 0.1776(3) 0.9123(4) 0.102(3) Uani 1 1 d GU . .
O5 O 1.0017(3) 0.4041(4) 0.9703(4) 0.109(3) Uani 1 1 d GU . .
O6 O 0.7121(5) 0.4380(4) 0.9627(4) 0.131(3) Uani 1 1 d GU . .
N1N N -0.1287(8) -0.4209(6) -0.1539(4) 0.235(8) Uiso 1 1 d GU . .
O1N O -0.1932(10) -0.3923(8) -0.1498(8) 0.204(6) Uiso 1 1 d GU . .
O2N O -0.0305(8) -0.3736(8) -0.1279(8) 0.213(6) Uiso 1 1 d GU . .
O3N O -0.1625(12) -0.4968(6) -0.1839(8) 0.254(7) Uiso 1 1 d GU . .
N2N N 0.9061(13) 0.9734(11) 0.1563(9) 0.218(15) Uiso 0.504(19) 1 d PGU A 1
O4N O 0.854(2) 0.9010(12) 0.1589(13) 0.174(13) Uiso 0.504(19) 1 d PGU A 1
O5N O 0.939(2) 0.9843(16) 0.1042(12) 0.188(14) Uiso 0.504(19) 1 d PGU A 1
O6N O 0.926(3) 1.0349(13) 0.2060(14) 0.217(13) Uiso 0.504(19) 1 d PGU A 1
N2M N 0.9074(11) 0.9855(7) 0.1534(7) 0.114(10) Uiso 0.496(19) 1 d PGU A 2
O4M O 0.8846(19) 0.9256(12) 0.1010(10) 0.160(11) Uiso 0.496(19) 1 d PGU A 2
O5M O 0.8573(16) 1.0277(10) 0.1476(11) 0.137(10) Uiso 0.496(19) 1 d PGU A 2
O6M O 0.9803(15) 1.0034(13) 0.2116(9) 0.143(10) Uiso 0.496(19) 1 d PGU A 2
N3N N 0.4928(7) -0.1434(6) 0.7722(5) 0.199(6) Uiso 1 1 d GU . .
O7N O 0.4720(15) -0.1822(9) 0.8176(8) 0.259(8) Uiso 1 1 d GU . .
O8N O 0.5050(17) -0.1768(10) 0.7170(8) 0.298(10) Uiso 1 1 d GU . .
O9N O 0.5013(12) -0.0711(7) 0.7820(7) 0.202(5) Uiso 1 1 d GU . .
N4N N 1.1845(12) 1.3768(9) 0.5624(9) 0.301(10) Uiso 1 1 d GU . .
O10N O 1.2436(17) 1.3584(14) 0.6065(10) 0.286(10) Uiso 1 1 d GU . .
O11N O 1.107(3) 1.382(3) 0.575(2) 1.02(6) Uiso 1 1 d GU . .
O12N O 1.2030(18) 1.3895(13) 0.5057(10) 0.290(9) Uiso 1 1 d GU . .
O1W O 0.8928(14) 0.8698(10) 0.3095(9) 0.219(7) Uiso 1 1 d . . .
O2W O 0.920(2) 0.3271(15) 0.6156(13) 0.327(11) Uiso 1 1 d . . .
O3W O 1.253(2) 0.6667(16) 1.2739(13) 0.341(12) Uiso 1 1 d . . .
O4W O 0.405(3) 0.4871(19) 0.8296(15) 0.394(15) Uiso 1 1 d . . .
O5W O 0.008(4) 0.445(2) 0.509(2) 0.50(2) Uiso 1 1 d . . .
O6W O 0.9017(17) 0.7286(13) 0.3310(11) 0.282(9) Uiso 1 1 d . . .
O7W O 0.6984(11) 0.2955(8) 0.5473(7) 0.164(5) Uiso 1 1 d . . .
O8W O 0.4711(15) 0.3615(11) 0.6377(9) 0.236(7) Uiso 1 1 d . . .
O9W O 0.685(2) 0.4900(18) 1.0900(15) 0.385(14) Uiso 1 1 d . . .
O10W O 0.954(6) 0.586(4) 1.188(3) 0.19(2) Uiso 0.2348(11) 1 d P B 3
O11W O 0.451(2) -0.0870(17) 0.9301(15) 0.390(15) Uiso 1 1 d . . .
O12W O 0.6466(18) 0.0653(14) 0.9889(11) 0.298(10) Uiso 1 1 d . . .
O13W O 0.5859(11) 0.1708(8) 0.4234(7) 0.165(5) Uiso 1 1 d . . .
O14W O 0.842(5) 0.602(3) 1.194(3) 0.50(3) Uiso 0.7652(11) 1 d P B 4
O15W O 0.607(2) 0.4256(17) 0.7682(14) 0.352(13) Uiso 1 1 d . . .
O16W O -0.060(2) -0.5841(17) -0.2083(15) 0.344(13) Uiso 0.7652(11) 1 d P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn -1.549 0.678
;
International Tables for Crystallography
(1992, 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
N11 Zn1 N4 118.0(3) . .
N11 Zn1 N2 110.6(3) . .
N4 Zn1 N2 131.3(4) . .
N11 Zn1 N3 110.6(3) . .
N4 Zn1 N3 81.5(4) . .
N2 Zn1 N3 80.4(4) . .
N11 Zn1 N1 113.9(3) . .
N4 Zn1 N1 81.1(3) . .
N2 Zn1 N1 81.0(3) . .
N3 Zn1 N1 135.3(4) . .
N12 Zn2 N10 113.6(14) 2_776 .
N12 Zn2 N8 114.4(14) 2_776 .
N10 Zn2 N8 131.9(5) . .
N12 Zn2 N9 115.4(4) 2_776 .
N10 Zn2 N9 81.1(4) . .
N8 Zn2 N9 81.5(4) . .
N12 Zn2 N7 108.8(4) 2_776 .
N10 Zn2 N7 81.2(4) . .
N8 Zn2 N7 80.9(4) . .
N9 Zn2 N7 135.8(4) . .
C8 N1 C9 112.4(10) . .
C8 N1 C1 112.3(8) . .
C9 N1 C1 113.4(11) . .
C8 N1 Zn1 105.9(6) . .
C9 N1 Zn1 109.7(9) . .
C1 N1 Zn1 102.2(6) . .
C2 C1 N1 112.9(9) . .
C1 C2 N2 110.7(9) . .
C3 N2 C2 115.5(9) . .
C3 N2 Zn1 106.9(7) . .
C2 N2 Zn1 110.7(6) . .
C4 C3 N2 113.5(10) . .
C3 C4 N3 108.7(9) . .
C5 N3 C4 116.1(9) . .
C5 N3 Zn1 105.9(7) . .
C4 N3 Zn1 109.4(6) . .
N3 C5 C6 109.9(9) . .
C5 C6 N4 110.7(9) . .
C7 N4 C6 114.9(9) . .
C7 N4 Zn1 107.8(7) . .
C6 N4 Zn1 109.0(7) . .
N4 C7 C8 110.2(9) . .
N1 C8 C7 110.4(8) . .
N1 C9 C11 112.0(12) . .
C10 N5 C14 118.6 . .
C11 C10 N5 120.3 . .
C12 C11 C10 123.1 . .
C12 C11 C9 117.4(10) . .
C10 C11 C9 119.5(10) . .
C11 C12 C13 118.1 . .
C14 C13 C12 120.2 . .
C13 C14 N5 118.8 . .
C13 C14 C15 122.7(10) . .
N5 C14 C15 117.8(10) . .
C15 N6 C19 118.8 . .
C16 C15 N6 120.6 . .
C16 C15 C14 122.3(10) . .
N6 C15 C14 117.1(10) . .
C17 C16 C15 122.6 . .
C16 C17 C18 118.2 . .
C19 C18 C17 120.6 . .
C19 C18 C20 118.7(11) . .
C17 C18 C20 120.1(11) . .
C18 C19 N6 118.7 . .
N7 C20 C18 113.4(12) . .
C20 N7 C28 116.2(12) . .
C20 N7 C21 111.0(10) . .
C28 N7 C21 111.6(8) . .
C20 N7 Zn2 109.9(9) . .
C28 N7 Zn2 102.3(7) . .
C21 N7 Zn2 104.9(6) . .
C22 C21 N7 113.5(9) . .
C21 C22 N8 111.7(9) . .
C23 N8 C22 116.2(9) . .
C23 N8 Zn2 107.9(7) . .
C22 N8 Zn2 108.6(7) . .
C24 C23 N8 112.2(9) . .
C23 C24 N9 108.3(9) . .
C25 N9 C24 115.7(9) . .
C25 N9 Zn2 108.4(7) . .
C24 N9 Zn2 105.7(7) . .
C26 C25 N9 110.3(9) . .
C25 C26 N10 111.7(10) . .
C27 N10 C26 114.6(9) . .
C27 N10 Zn2 111.7(6) . .
C26 N10 Zn2 108.5(7) . .
N10 C27 C28 111.9(9) . .
N7 C28 C27 110.5(9) . .
C31 N11 C29 119.6 . .
C31 N11 Zn1 120.0(5) . .
C29 N11 Zn1 120.4(2) . .
O1 C29 N12 120.1 . .
O1 C29 N11 118.9 . .
N12 C29 N11 120.9 . .
C30 N12 C29 117.3 . .
C30 N12 Zn2 119.2(2) . 2_776
C29 N12 Zn2 123.0(2) . 2_776
N12 C30 O2 120.2 . .
N12 C30 N13 125.9 . .
O2 C30 N13 113.9 . .
C30 N13 C31 115.6 . .
O3 C31 N11 125.7 . .
O3 C31 N13 113.7 . .
N11 C31 N13 120.6 . .
N24 Zn3 N17 116.6(4) . .
N24 Zn3 N15 113.2(4) . .
N17 Zn3 N15 130.3(4) . .
N24 Zn3 N16 112.0(4) . .
N17 Zn3 N16 81.6(4) . .
N15 Zn3 N16 79.5(4) . .
N24 Zn3 N14 111.8(3) . .
N17 Zn3 N14 82.1(4) . .
N15 Zn3 N14 80.7(3) . .
N16 Zn3 N14 136.0(4) . .
N25 Zn4 N21 111.3(12) 2_656 .
N25 Zn4 N23 117.1(12) 2_656 .
N21 Zn4 N23 131.7(4) . .
N25 Zn4 N22 114.1(5) 2_656 .
N21 Zn4 N22 81.2(4) . .
N23 Zn4 N22 80.4(4) . .
N25 Zn4 N20 110.6(5) 2_656 .
N21 Zn4 N20 81.6(3) . .
N23 Zn4 N20 81.0(3) . .
N22 Zn4 N20 135.3(4) . .
C39 N14 C40 113.1(10) . .
C39 N14 C32 111.6(8) . .
C40 N14 C32 112.3(10) . .
C39 N14 Zn3 105.5(6) . .
C40 N14 Zn3 110.7(8) . .
C32 N14 Zn3 103.0(6) . .
C33 C32 N14 112.0(9) . .
C32 C33 N15 111.5(9) . .
C34 N15 C33 115.9(9) . .
C34 N15 Zn3 107.0(8) . .
C33 N15 Zn3 110.4(6) . .
C35 C34 N15 112.3(9) . .
C34 C35 N16 108.1(9) . .
C36 N16 C35 115.7(9) . .
C36 N16 Zn3 105.2(7) . .
C35 N16 Zn3 109.5(7) . .
N16 C36 C37 109.6(10) . .
C36 C37 N17 110.5(9) . .
C38 N17 C37 114.4(8) . .
C38 N17 Zn3 107.2(7) . .
C37 N17 Zn3 109.7(7) . .
N17 C38 C39 110.2(9) . .
N14 C39 C38 109.4(8) . .
N14 C40 C42 117.5(10) . .
C41 N18 C45 119.0 . .
C42 C41 N18 120.5 . .
C43 C42 C41 122.5 . .
C43 C42 C40 120.7(9) . .
C41 C42 C40 116.7(9) . .
C42 C43 C44 118.5 . .
C45 C44 C43 120.6 . .
C44 C45 N18 118.7 . .
C44 C45 C46 125.8(9) . .
N18 C45 C46 115.5(9) . .
C46 N19 C50 119.0 . .
C47 C46 N19 120.6 . .
C47 C46 C45 126.7(9) . .
N19 C46 C45 112.5(9) . .
C48 C47 C46 122.6 . .
C47 C48 C49 118.4 . .
C50 C49 C48 120.6 . .
C50 C49 C51 117.0(9) . .
C48 C49 C51 122.4(9) . .
C49 C50 N19 118.7 . .
N20 C51 C49 117.1(11) . .
C59 N20 C51 111.4(10) . .
C59 N20 C52 111.1(8) . .
C51 N20 C52 111.5(9) . .
C59 N20 Zn4 102.8(6) . .
C51 N20 Zn4 115.1(8) . .
C52 N20 Zn4 104.6(6) . .
C53 C52 N20 111.7(8) . .
C52 C53 N21 111.2(9) . .
C54 N21 C53 114.7(8) . .
C54 N21 Zn4 108.6(7) . .
C53 N21 Zn4 107.2(7) . .
C55 C54 N21 111.2(9) . .
C54 C55 N22 107.9(9) . .
C56 N22 C55 115.8(9) . .
C56 N22 Zn4 108.1(7) . .
C55 N22 Zn4 105.0(7) . .
N22 C56 C57 109.0(9) . .
C56 C57 N23 110.9(9) . .
C58 N23 C57 115.2(9) . .
C58 N23 Zn4 110.9(6) . .
C57 N23 Zn4 107.5(7) . .
N23 C58 C59 110.3(8) . .
N20 C59 C58 110.0(9) . .
C62 N24 C60 119.5 . .
C62 N24 Zn3 117.7(2) . .
C60 N24 Zn3 122.8(2) . .
O4 C60 N25 120.0 . .
O4 C60 N24 118.9 . .
N25 C60 N24 121.1 . .
C61 N25 C60 117.2 . .
C61 N25 Zn4 121.3(2) . 2_656
C60 N25 Zn4 121.4(2) . 2_656
N25 C61 O5 119.9 . .
N25 C61 N26 125.7 . .
O5 C61 N26 114.3 . .
C61 N26 C62 115.8 . .
O6 C62 N24 125.4 . .
O6 C62 N26 113.9 . .
N24 C62 N26 120.3 . .
O2N N1N O3N 120.0 . .
O2N N1N O1N 120.0 . .
O3N N1N O1N 120.0 . .
O4N N2N O5N 120.0 . .
O4N N2N O6N 120.0 . .
O5N N2N O6N 120.0 . .
O5M N2M O6M 120.0 . .
O5M N2M O4M 120.0 . .
O6M N2M O4M 120.0 . .
O8N N3N O9N 120.0 . .
O8N N3N O7N 120.0 . .
O9N N3N O7N 120.0 . .
O11N N4N O12N 120.0 . .
O11N N4N O10N 120.0 . .
O12N N4N O10N 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N11 1.949(5) .
Zn1 N4 2.073(9) .
Zn1 N2 2.113(9) .
Zn1 N3 2.169(9) .
Zn1 N1 2.243(9) .
Zn2 N12 1.989(7) 2_776
Zn2 N10 2.080(10) .
Zn2 N8 2.091(10) .
Zn2 N9 2.158(10) .
Zn2 N7 2.253(10) .
N1 C8 1.476(11) .
N1 C9 1.486(18) .
N1 C1 1.487(11) .
C1 C2 1.441(12) .
C2 N2 1.461(11) .
N2 C3 1.444(11) .
C3 C4 1.443(12) .
C4 N3 1.472(12) .
N3 C5 1.459(12) .
C5 C6 1.454(12) .
C6 N4 1.460(11) .
N4 C7 1.435(11) .
C7 C8 1.506(11) .
C9 C11 1.661(17) .
N5 C10 1.3732 .
N5 C14 1.3870 .
C10 C11 1.3324 .
C11 C12 1.3292 .
C12 C13 1.3915 .
C13 C14 1.3745 .
C14 C15 1.432(11) .
N6 C15 1.3698 .
N6 C19 1.3905 .
C15 C16 1.3330 .
C16 C17 1.3313 .
C17 C18 1.3890 .
C18 C19 1.3720 .
C18 C20 1.530(17) .
C20 N7 1.465(18) .
N7 C28 1.474(11) .
N7 C21 1.492(11) .
C21 C22 1.438(12) .
C22 N8 1.450(11) .
N8 C23 1.447(11) .
C23 C24 1.449(12) .
C24 N9 1.463(12) .
N9 C25 1.467(12) .
C25 C26 1.443(12) .
C26 N10 1.463(11) .
N10 C27 1.422(11) .
C27 C28 1.495(12) .
N11 C31 1.2867 .
N11 C29 1.3797 .
C29 O1 1.2530 .
C29 N12 1.3604 .
N12 C30 1.2945 .
N12 Zn2 1.990(5) 2_776
C30 O2 1.3022 .
C30 N13 1.3227 .
N13 C31 1.4361 .
C31 O3 1.2648 .
Zn3 N24 1.962(5) .
Zn3 N17 2.058(10) .
Zn3 N15 2.140(10) .
Zn3 N16 2.186(10) .
Zn3 N14 2.226(9) .
Zn4 N25 1.979(6) 2_656
Zn4 N21 2.076(9) .
Zn4 N23 2.104(9) .
Zn4 N22 2.182(9) .
Zn4 N20 2.240(9) .
N14 C39 1.479(11) .
N14 C40 1.494(16) .
N14 C32 1.500(11) .
C32 C33 1.444(12) .
C33 N15 1.454(11) .
N15 C34 1.450(11) .
C34 C35 1.451(12) .
C35 N16 1.470(12) .
N16 C36 1.464(12) .
C36 C37 1.455(12) .
C37 N17 1.475(11) .
N17 C38 1.436(11) .
C38 C39 1.514(11) .
C40 C42 1.591(14) .
N18 C41 1.3720 .
N18 C45 1.3866 .
C41 C42 1.3337 .
C42 C43 1.3327 .
C43 C44 1.3855 .
C44 C45 1.3770 .
C45 C46 1.448(9) .
N19 C46 1.3706 .
N19 C50 1.3875 .
C46 C47 1.3321 .
C47 C48 1.3313 .
C48 C49 1.3881 .
C49 C50 1.3758 .
C49 C51 1.527(14) .
C51 N20 1.462(15) .
N20 C59 1.472(11) .
N20 C52 1.505(11) .
C52 C53 1.441(11) .
C53 N21 1.458(11) .
N21 C54 1.462(11) .
C54 C55 1.451(12) .
C55 N22 1.464(12) .
N22 C56 1.463(12) .
C56 C57 1.459(12) .
C57 N23 1.456(11) .
N23 C58 1.435(11) .
C58 C59 1.504(12) .
N24 C62 1.2898 .
N24 C60 1.3784 .
C60 O4 1.2524 .
C60 N25 1.3585 .
N25 C61 1.2966 .
N25 Zn4 1.979(5) 2_656
C61 O5 1.2989 .
C61 N26 1.3208 .
N26 C62 1.4354 .
C62 O6 1.2609 .
N1N O2N 1.2503 .
N1N O3N 1.2506 .
N1N O1N 1.2509 .
N2N O4N 1.2501 .
N2N O5N 1.2506 .
N2N O6N 1.2507 .
N2M O5M 1.2502 .
N2M O6M 1.2507 .
N2M O4M 1.2511 .
N3N O8N 1.2504 .
N3N O9N 1.2505 .
N3N O7N 1.2509 .
N4N O11N 1.2505 .
N4N O12N 1.2506 .
N4N O10N 1.2510 .
