#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/97/4069706.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_4069706
loop_
_publ_author_name
'Schmidt, Sarah'
'Gondzik, Sebastian'
'Schulz, Stephan'
'Bläser, Dieter'
'Boese, Roland'
_publ_section_title
;
 Zinc Carbodiimide Cluster Complexes: Synthesis, X-ray Crystal Structures,
 and Reaction Mechanism
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4371
_journal_paper_doi               10.1021/om900373p
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C46H84 N6 O Zn5 * 1.25 C5 H12'
_chemical_formula_sum            'C52.5 H103 N6 O Zn5'
_chemical_formula_weight         1161.26
_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                94.978(4)
_cell_angle_beta                 108.659(3)
_cell_angle_gamma                103.379(4)
_cell_formula_units_Z            2
_cell_length_a                   12.8446(9)
_cell_length_b                   13.7719(10)
_cell_length_c                   19.7904(13)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.36
_cell_volume                     3177.3(4)
_computing_cell_refinement       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_solution    'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
; 
 Siemens SMART three axis goniometer with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2 / COSMO
;
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65125
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 BRUKER AXS SMART APEX 2 Vers. 1.0-27
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00125(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment
;
 Riding model on idealized geometrics 
 with the 1.2 fold (1.5 fold for methyl 
 groups) isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         15491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0408
_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)+(0.0622P)²+2.7454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                11685
_reflns_number_total             15491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900373p_si_001.cif
_cod_data_source_block           sarah_086
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52.50 H103 N6 O Zn5'
_cod_database_code               4069706
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 0.68967(3) 0.11064(3) 0.149946(17) 0.03092(9) Uani 1 1 d .
Zn2 Zn 0.90146(3) 0.12954(3) 0.104019(16) 0.02985(9) Uani 1 1 d .
Zn3 Zn 0.83733(3) 0.33482(2) 0.192603(16) 0.02962(9) Uani 1 1 d .
Zn4 Zn 0.95589(3) 0.08125(2) 0.379219(15) 0.02425(8) Uani 1 1 d .
Zn5 Zn 1.12073(3) 0.34615(3) 0.207707(19) 0.03491(9) Uani 1 1 d .
O1 O 0.78117(17) 0.21081(15) 0.10773(10) 0.0322(4) Uani 1 1 d .
N1 N 1.04394(19) 0.19734(17) 0.19986(11) 0.0272(5) Uani 1 1 d .
N2 N 1.00049(19) 0.32830(16) 0.25611(11) 0.0259(5) Uani 1 1 d .
N3 N 0.82172(19) 0.02336(16) 0.15810(11) 0.0251(4) Uani 1 1 d .
N4 N 0.88849(19) -0.01408(16) 0.28258(11) 0.0251(4) Uani 1 1 d .
N5 N 0.75418(19) 0.23101(16) 0.24934(11) 0.0247(4) Uani 1 1 d .
N6 N 0.83384(18) 0.15678(16) 0.35769(11) 0.0236(4) Uani 1 1 d .
C1 C 0.9830(2) 0.22152(19) 0.24426(12) 0.0224(5) Uani 1 1 d .
C1' C 0.5356(3) 0.0220(3) 0.1304(2) 0.0495(9) Uani 1 1 d .
H1'A H 0.5348 -0.0473 0.1184 0.074 Uiso 1 1 d R
H1'B H 0.5149 0.0302 0.1726 0.074 Uiso 1 1 d R
H1'C H 0.4818 0.0397 0.0905 0.074 Uiso 1 1 d R
C2 C 0.8710(2) 0.04190(18) 0.23201(13) 0.0216(5) Uani 1 1 d .
C2' C 0.9174(3) 0.1155(3) 0.00812(17) 0.0489(9) Uani 1 1 d .
H2'A H 0.9966 0.1264 0.0141 0.073 Uiso 1 1 d R
H2'B H 0.8752 0.0487 -0.0186 0.073 Uiso 1 1 d R
H2'C H 0.8881 0.1648 -0.0179 0.073 Uiso 1 1 d R
C3 C 0.8248(2) 0.18534(18) 0.29473(13) 0.0218(5) Uani 1 1 d .
C3' C 0.8065(3) 0.4613(3) 0.16112(19) 0.0493(9) Uani 1 1 d .
H3'A H 0.8724 0.5175 0.1858 0.074 Uiso 1 1 d R
H3'B H 0.7897 0.4554 0.1098 0.074 Uiso 1 1 d R
H3'C H 0.7423 0.4722 0.1724 0.074 Uiso 1 1 d R
C4 C 0.9058(2) 0.15345(18) 0.26229(12) 0.0216(5) Uani 1 1 d .
C4' C 1.0947(3) 0.0998(3) 0.46324(16) 0.0390(7) Uani 1 1 d .
H4'A H 1.0779 0.0577 0.4967 0.058 Uiso 1 1 d R
H4'B H 1.1522 0.0814 0.4478 0.058 Uiso 1 1 d R
H4'C H 1.1221 0.1696 0.4865 0.058 Uiso 1 1 d R
C5' C 1.2328(4) 0.4437(3) 0.1850(3) 0.0821(16) Uani 1 1 d .
H5'A H 1.2040 0.4478 0.1345 0.123 Uiso 1 1 d R
H5'B H 1.2483 0.5088 0.2135 0.123 Uiso 1 1 d R
H5'C H 1.3020 0.4231 0.1956 0.123 Uiso 1 1 d R
C6 C 0.7179(3) 0.2320(3) 0.03669(17) 0.0467(8) Uani 1 1 d .
H6A H 0.6652 0.2688 0.0421 0.070 Uiso 1 1 d R
H6B H 0.7708 0.2718 0.0180 0.070 Uiso 1 1 d R
H6C H 0.6766 0.1693 0.0037 0.070 Uiso 1 1 d R
C11 C 1.1090(2) 0.1208(2) 0.21779(14) 0.0280(6) Uani 1 1 d .
H11 H 1.0557 0.0560 0.2112 0.034 Uiso 1 1 d R
C12 C 1.1736(3) 0.1138(3) 0.16551(16) 0.0403(7) Uani 1 1 d .
H12A H 1.2252 0.1788 0.1702 0.048 Uiso 1 1 d R
H12B H 1.1202 0.0955 0.1167 0.048 Uiso 1 1 d R
C13 C 1.2410(3) 0.0352(3) 0.18093(19) 0.0521(9) Uani 1 1 d .
H13A H 1.2836 0.0349 0.1490 0.063 Uiso 1 1 d R
H13B H 1.1886 -0.0309 0.1714 0.063 Uiso 1 1 d R
C14 C 1.3234(3) 0.0569(3) 0.25915(19) 0.0473(8) Uani 1 1 d .
H14A H 1.3822 0.1187 0.2672 0.057 Uiso 1 1 d R
H14B H 1.3592 0.0030 0.2679 0.057 Uiso 1 1 d R
C15 C 1.2598(3) 0.0662(3) 0.31119(18) 0.0449(8) Uani 1 1 d .
H15A H 1.3135 0.0847 0.3599 0.054 Uiso 1 1 d R
H15B H 1.2076 0.0017 0.3072 0.054 Uiso 1 1 d R
C16 C 1.1933(3) 0.1456(2) 0.29541(15) 0.0353(6) Uani 1 1 d .
H16A H 1.1526 0.1483 0.3283 0.042 Uiso 1 1 d R
H16B H 1.2460 0.2111 0.3031 0.042 Uiso 1 1 d R
C21 C 1.0249(2) 0.3794(2) 0.33116(14) 0.0280(6) Uani 1 1 d .
H21 H 0.9581 0.3569 0.3438 0.034 Uiso 1 1 d R
C22 C 1.1253(3) 0.3563(2) 0.38715(15) 0.0379(7) Uani 1 1 d .
H22A H 1.1928 0.3784 0.3752 0.046 Uiso 1 1 d R
H22B H 1.1098 0.2844 0.3860 0.046 Uiso 1 1 d R
C23 C 1.1463(4) 0.4094(3) 0.46323(17) 0.0526(9) Uani 1 1 d .
H23A H 1.2109 0.3950 0.4972 0.063 Uiso 1 1 d R
H23B H 1.0808 0.3840 0.4766 0.063 Uiso 1 1 d R
C24 C 1.1688(4) 0.5237(3) 0.46616(19) 0.0581(11) Uani 1 1 d .
H24A H 1.2390 0.5501 0.4580 0.070 Uiso 1 1 d R
H24B H 1.1770 0.5555 0.5134 0.070 Uiso 1 1 d R
C25 C 1.0714(4) 0.5486(3) 0.40935(19) 0.0560(10) Uani 1 1 d .
H25A H 1.0897 0.6204 0.4100 0.067 Uiso 1 1 d R
H25B H 1.0031 0.5292 0.4208 0.067 Uiso 1 1 d R
C26 C 1.0497(3) 0.4936(2) 0.33355(17) 0.0420(8) Uani 1 1 d .
H26A H 0.9861 0.5085 0.2991 0.050 Uiso 1 1 d R
H26B H 1.1157 0.5172 0.3203 0.050 Uiso 1 1 d R
C31 C 0.7786(2) -0.0819(2) 0.11603(14) 0.0306(6) Uani 1 1 d .
H31 H 0.7375 -0.1244 0.1404 0.037 Uiso 1 1 d R
C32 C 0.6966(3) -0.0843(2) 0.03983(15) 0.0420(7) Uani 1 1 d .
H32A H 0.7362 -0.0420 0.0146 0.050 Uiso 1 1 d R
H32B H 0.6350 -0.0582 0.0432 0.050 Uiso 1 1 d R
C33 C 0.6480(4) -0.1935(3) -0.00249(19) 0.0576(10) Uani 1 1 d .
H33A H 0.5989 -0.1935 -0.0506 0.069 Uiso 1 1 d R
H33B H 0.6029 -0.2340 0.0207 0.069 Uiso 1 1 d R
C34 C 0.7433(4) -0.2401(3) -0.00653(19) 0.0590(10) Uani 1 1 d .
H34A H 0.7819 -0.2054 -0.0354 0.071 Uiso 1 1 d R
H34B H 0.7103 -0.3098 -0.0296 0.071 Uiso 1 1 d R
C35 C 0.8285(3) -0.2340(3) 0.06844(19) 0.0482(8) Uani 1 1 d .
H35A H 0.8907 -0.2584 0.0641 0.058 Uiso 1 1 d R
H35B H 0.7922 -0.2767 0.0950 0.058 Uiso 1 1 d R
C36 C 0.8751(3) -0.1249(2) 0.11007(15) 0.0349(6) Uani 1 1 d .
H36A H 0.9266 -0.1237 0.1577 0.042 Uiso 1 1 d R
H36B H 0.9171 -0.0833 0.0857 0.042 Uiso 1 1 d R
C41 C 0.8583(2) -0.12571(19) 0.27517(14) 0.0281(6) Uani 1 1 d .
H41 H 0.8348 -0.1546 0.2249 0.034 Uiso 1 1 d R
C42 C 0.7624(4) -0.1638(3) 0.3016(3) 0.0698(14) Uani 1 1 d .
H42A H 0.6951 -0.1478 0.2722 0.084 Uiso 1 1 d R
H42B H 0.7823 -0.1307 0.3505 0.084 Uiso 1 1 d R
C43 C 0.7362(5) -0.2805(3) 0.2985(4) 0.097(2) Uani 1 1 d .
H43A H 0.7050 -0.3145 0.2490 0.116 Uiso 1 1 d R
H43B H 0.6807 -0.3025 0.3210 0.116 Uiso 1 1 d R
C44 C 0.8477(6) -0.3081(3) 0.3390(2) 0.0898(19) Uani 1 1 d .
H44A H 0.8318 -0.3804 0.3346 0.108 Uiso 1 1 d R
H44B H 0.8737 -0.2799 0.3895 0.108 Uiso 1 1 d R
C45 C 0.9387(5) -0.2705(3) 0.3107(3) 0.0829(17) Uani 1 1 d .
H45A H 0.9151 -0.3011 0.2608 0.099 Uiso 1 1 d R
H45B H 1.0065 -0.2883 0.3372 0.099 Uiso 1 1 d R
C46 C 0.9640(4) -0.1556(3) 0.3172(3) 0.0724(14) Uani 1 1 d .
H46A H 0.9900 -0.1252 0.3673 0.087 Uiso 1 1 d R
H46B H 1.0238 -0.1309 0.2986 0.087 Uiso 1 1 d R
C51 C 0.6682(2) 0.2713(2) 0.27036(14) 0.0279(5) Uani 1 1 d .
H51 H 0.6310 0.2231 0.2934 0.033 Uiso 1 1 d R
C52 C 0.5790(3) 0.2866(2) 0.20263(16) 0.0373(7) Uani 1 1 d .
H52A H 0.5393 0.2224 0.1712 0.045 Uiso 1 1 d R
H52B H 0.6166 0.3300 0.1771 0.045 Uiso 1 1 d R
C53 C 0.4926(3) 0.3336(3) 0.2215(2) 0.0467(8) Uani 1 1 d .
H53A H 0.4488 0.2866 0.2419 0.056 Uiso 1 1 d R
H53B H 0.4409 0.3459 0.1780 0.056 Uiso 1 1 d R
C54 C 0.5509(3) 0.4320(3) 0.2751(2) 0.0543(10) Uani 1 1 d .
H54A H 0.4948 0.4569 0.2881 0.065 Uiso 1 1 d R
H54B H 0.5877 0.4817 0.2528 0.065 Uiso 1 1 d R
C55 C 0.6395(3) 0.4164(3) 0.34304(18) 0.0445(8) Uani 1 1 d .
H55A H 0.6018 0.3711 0.3676 0.053 Uiso 1 1 d R
H55B H 0.6781 0.4800 0.3753 0.053 Uiso 1 1 d R
C56 C 0.7267(2) 0.3719(2) 0.32309(15) 0.0310(6) Uani 1 1 d .
H56A H 0.7678 0.4192 0.3014 0.037 Uiso 1 1 d R
H56B H 0.7807 0.3613 0.3663 0.037 Uiso 1 1 d R
C61 C 0.7581(2) 0.1595(2) 0.39949(13) 0.0250(5) Uani 1 1 d .
H61 H 0.7298 0.2179 0.3929 0.030 Uiso 1 1 d R
C62 C 0.6572(2) 0.0647(2) 0.37332(16) 0.0345(6) Uani 1 1 d .
H62A H 0.6849 0.0055 0.3767 0.041 Uiso 1 1 d R
H62B H 0.6134 0.0622 0.3235 0.041 Uiso 1 1 d R
C63 C 0.5807(3) 0.0651(3) 0.41911(18) 0.0465(8) Uani 1 1 d .
H63A H 0.5193 0.0037 0.4031 0.056 Uiso 1 1 d R
H63B H 0.5481 0.1212 0.4126 0.056 Uiso 1 1 d R
C64 C 0.6493(3) 0.0730(3) 0.49910(18) 0.0475(8) Uani 1 1 d .
H64A H 0.6760 0.0138 0.5063 0.057 Uiso 1 1 d R
H64B H 0.6009 0.0763 0.5270 0.057 Uiso 1 1 d R
C65 C 0.7506(3) 0.1668(3) 0.52509(16) 0.0427(8) Uani 1 1 d .
H65A H 0.7949 0.1683 0.5747 0.051 Uiso 1 1 d R
H65B H 0.7236 0.2263 0.5227 0.051 Uiso 1 1 d R
C66 C 0.8258(2) 0.1674(2) 0.47937(14) 0.0325(6) Uani 1 1 d .
H66A H 0.8868 0.2291 0.4953 0.039 Uiso 1 1 d R
H66B H 0.8591 0.1117 0.4858 0.039 Uiso 1 1 d R
C71 C 0.5000 0.5000 0.0000 0.106(6) Uiso 0.50 2 d SP
C72 C 0.4695(13) 0.5416(12) 0.0221(9) 0.116(4) Uiso 0.50 1 d P
C73 C 0.4884(16) 0.5538(15) 0.0824(11) 0.145(6) Uiso 0.50 1 d P
C74 C 0.4506(16) 0.6096(15) 0.1066(10) 0.146(6) Uiso 0.50 1 d P
C81 C 0.964(2) 0.4405(16) 0.9862(14) 0.176(8) Uiso 0.50 1 d P
H81A H 1.0266 0.4986 1.0120 0.264 Uiso 0.50 1 d PR
H81B H 0.8935 0.4598 0.9741 0.264 Uiso 0.50 1 d PR
H81C H 0.9612 0.3892 1.0160 0.264 Uiso 0.50 1 d PR
C82 C 0.9652(17) 0.4203(15) 0.9381(11) 0.153(7) Uiso 0.50 1 d P
H82A H 1.0386 0.4068 0.9533 0.183 Uiso 0.50 1 d PR
H82B H 0.9723 0.4759 0.9123 0.183 Uiso 0.50 1 d PR
C83 C 0.882(2) 0.3232(19) 0.8748(13) 0.199(9) Uiso 0.50 1 d P
H83A H 0.8083 0.3349 0.8647 0.239 Uiso 0.50 1 d PR
H83B H 0.8812 0.2679 0.9012 0.239 Uiso 0.50 1 d PR
C84 C 0.8666(15) 0.2713(14) 0.8006(9) 0.138(5) Uiso 0.50 1 d P
H84A H 0.8900 0.2099 0.8003 0.166 Uiso 0.50 1 d PR
H84B H 0.9040 0.3184 0.7770 0.166 Uiso 0.50 1 d PR
C85 C 0.738(2) 0.253(2) 0.7646(14) 0.221(11) Uiso 0.50 1 d P
H85A H 0.7027 0.2210 0.7146 0.331 Uiso 0.50 1 d PR
H85B H 0.7080 0.2098 0.7937 0.331 Uiso 0.50 1 d PR
H85C H 0.7219 0.3169 0.7707 0.331 Uiso 0.50 1 d PR
C91 C 0.464(3) 0.405(2) 0.4772(16) 0.254(13) Uiso 0.50 1 d P
H91A H 0.4326 0.3993 0.4255 0.381 Uiso 0.50 1 d PR
H91B H 0.4266 0.4444 0.4992 0.381 Uiso 0.50 1 d PR
H91C H 0.5442 0.4381 0.4941 0.381 Uiso 0.50 1 d PR
C92 C 0.4437(19) 0.3144(18) 0.4891(13) 0.173(8) Uiso 0.50 1 d P
H92A H 0.4800 0.2747 0.4666 0.207 Uiso 0.50 1 d PR
H92B H 0.3633 0.2810 0.4717 0.207 Uiso 0.50 1 d PR
C93 C 0.474(3) 0.308(2) 0.5584(17) 0.227(12) Uiso 0.50 1 d P
H93A H 0.4429 0.3554 0.5791 0.273 Uiso 0.50 1 d PR
H93B H 0.5546 0.3391 0.5733 0.273 Uiso 0.50 1 d PR
C94 C 0.4856(18) 0.2455(17) 0.5952(12) 0.161(7) Uiso 0.50 1 d P
H94A H 0.4891 0.1892 0.5646 0.193 Uiso 0.50 1 d PR
H94B H 0.4106 0.2297 0.5983 0.193 Uiso 0.50 1 d PR
C95 C 0.5660(19) 0.2508(17) 0.6732(13) 0.190(8) Uiso 0.50 1 d P
H95C H 0.5497 0.1889 0.6915 0.284 Uiso 0.50 1 d PR
H95D H 0.6414 0.2646 0.6707 0.284 Uiso 0.50 1 d PR
H95A H 0.5619 0.3055 0.7049 0.284 Uiso 0.50 1 d PR
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'
Zn Zn 0.2839 1.4301 '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'
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
C1' Zn1 O1 142.61(13) . .
C1' Zn1 N5 114.31(12) . .
O1 Zn1 N5 86.60(8) . .
C1' Zn1 N3 112.86(12) . .
O1 Zn1 N3 86.59(8) . .
N5 Zn1 N3 108.48(8) . .
C1' Zn1 Zn2 141.83(11) . .
O1 Zn1 Zn2 42.87(6) . .
N5 Zn1 Zn2 103.11(6) . .
N3 Zn1 Zn2 43.90(6) . .
C1' Zn1 Zn3 143.92(11) . .
O1 Zn1 Zn3 42.04(5) . .
N5 Zn1 Zn3 44.74(6) . .
N3 Zn1 Zn3 102.72(6) . .
Zn2 Zn1 Zn3 70.704(12) . .
C2' Zn2 N1 121.69(13) . .
C2' Zn2 O1 111.76(12) . .
N1 Zn2 O1 103.87(8) . .
C2' Zn2 N3 132.32(13) . .
N1 Zn2 N3 92.77(8) . .
O1 Zn2 N3 87.17(8) . .
C2' Zn2 Zn1 131.94(12) . .
N1 Zn2 Zn1 105.11(6) . .
O1 Zn2 Zn1 40.24(6) . .
N3 Zn2 Zn1 47.11(6) . .
C3' Zn3 N2 122.60(13) . .
C3' Zn3 O1 114.14(12) . .
N2 Zn3 O1 104.01(8) . .
C3' Zn3 N5 129.97(13) . .
N2 Zn3 N5 92.32(8) . .
O1 Zn3 N5 86.15(8) . .
C3' Zn3 Zn1 132.28(11) . .
N2 Zn3 Zn1 104.59(6) . .
O1 Zn3 Zn1 39.96(6) . .
N5 Zn3 Zn1 46.36(5) . .
C4' Zn4 N4 132.59(12) . .
C4' Zn4 N6 131.57(12) . .
N4 Zn4 N6 95.78(9) . .
C4' Zn4 C4 135.26(11) . .
N4 Zn4 C4 60.47(8) . .
N6 Zn4 C4 60.60(8) . .
C5' Zn5 N1 146.32(16) . .
C5' Zn5 N2 144.66(16) . .
N1 Zn5 N2 69.02(9) . .
C5' Zn5 C1 176.8(2) . .
N1 Zn5 C1 34.57(8) . .
N2 Zn5 C1 34.73(8) . .
C6 O1 Zn1 116.0(2) . .
C6 O1 Zn3 113.78(17) . .
Zn1 O1 Zn3 98.01(8) . .
C6 O1 Zn2 113.62(17) . .
Zn1 O1 Zn2 96.88(8) . .
Zn3 O1 Zn2 116.41(9) . .
C1 N1 C11 119.1(2) . .
C1 N1 Zn5 91.15(15) . .
C11 N1 Zn5 122.89(17) . .
C1 N1 Zn2 97.80(15) . .
C11 N1 Zn2 106.80(16) . .
Zn5 N1 Zn2 116.13(11) . .
C1 N2 C21 117.5(2) . .
C1 N2 Zn5 90.31(15) . .
C21 N2 Zn5 122.74(17) . .
C1 N2 Zn3 99.28(15) . .
C21 N2 Zn3 107.48(16) . .
Zn5 N2 Zn3 116.46(10) . .
C2 N3 C31 121.4(2) . .
C2 N3 Zn2 115.01(16) . .
C31 N3 Zn2 112.21(16) . .
C2 N3 Zn1 97.43(15) . .
C31 N3 Zn1 116.26(16) . .
Zn2 N3 Zn1 88.98(8) . .
C2 N4 C41 129.1(2) . .
C2 N4 Zn4 107.12(16) . .
C41 N4 Zn4 123.62(16) . .
C3 N5 C51 121.8(2) . .
C3 N5 Zn3 114.47(17) . .
C51 N5 Zn3 110.80(16) . .
C3 N5 Zn1 97.82(15) . .
C51 N5 Zn1 117.81(15) . .
Zn3 N5 Zn1 88.90(8) . .
C3 N6 C61 128.1(2) . .
C3 N6 Zn4 106.93(16) . .
C61 N6 Zn4 123.97(16) . .
C4 C1 N1 125.4(2) . .
C4 C1 N2 125.1(2) . .
N1 C1 N2 108.7(2) . .
C4 C1 Zn5 178.39(19) . .
N1 C1 Zn5 54.29(13) . .
N2 C1 Zn5 54.96(12) . .
N4 C2 N3 135.4(2) . .
N4 C2 C4 112.8(2) . .
N3 C2 C4 111.7(2) . .
N6 C3 N5 135.1(2) . .
N6 C3 C4 112.6(2) . .
N5 C3 C4 112.0(2) . .
C1 C4 C2 121.8(2) . .
C1 C4 C3 122.0(2) . .
C2 C4 C3 113.8(2) . .
C1 C4 Zn4 123.49(17) . .
C2 C4 Zn4 79.65(14) . .
C3 C4 Zn4 79.83(13) . .
N1 C11 C16 112.9(2) . .
N1 C11 C12 109.0(2) . .
C16 C11 C12 109.3(2) . .
C13 C12 C11 111.2(3) . .
C14 C13 C12 112.0(3) . .
C15 C14 C13 110.3(3) . .
C14 C15 C16 111.5(3) . .
C11 C16 C15 111.2(2) . .
N2 C21 C26 109.3(2) . .
N2 C21 C22 113.0(2) . .
C26 C21 C22 109.2(2) . .
C21 C22 C23 111.1(3) . .
C24 C23 C22 110.5(3) . .
C25 C24 C23 110.8(3) . .
C24 C25 C26 111.4(3) . .
C21 C26 C25 110.8(3) . .
N3 C31 C36 112.2(2) . .
N3 C31 C32 110.2(2) . .
C36 C31 C32 109.1(2) . .
C31 C32 C33 110.3(3) . .
C34 C33 C32 111.4(3) . .
C35 C34 C33 111.2(3) . .
C34 C35 C36 111.1(3) . .
C31 C36 C35 111.1(3) . .
N4 C41 C42 111.1(2) . .
N4 C41 C46 108.3(2) . .
C42 C41 C46 111.1(3) . .
C41 C42 C43 111.0(3) . .
C44 C43 C42 109.5(4) . .
C45 C44 C43 112.4(4) . .
C44 C45 C46 109.3(5) . .
C41 C46 C45 110.9(3) . .
N5 C51 C52 109.5(2) . .
N5 C51 C56 110.4(2) . .
C52 C51 C56 109.8(2) . .
C51 C52 C53 111.7(3) . .
C54 C53 C52 111.8(3) . .
C53 C54 C55 110.8(3) . .
C54 C55 C56 110.5(3) . .
C51 C56 C55 111.2(2) . .
N6 C61 C66 109.1(2) . .
N6 C61 C62 110.4(2) . .
C66 C61 C62 110.5(2) . .
C61 C62 C63 110.4(2) . .
C64 C63 C62 110.7(3) . .
C65 C64 C63 110.7(3) . .
C64 C65 C66 111.1(3) . .
C65 C66 C61 111.4(2) . .
C72 C71 C72 179.998(7) 2_665 .
C72 C71 C73 148.0(12) 2_665 .
C72 C71 C73 32.0(12) . .
C72 C71 C73 32.0(12) 2_665 2_665
C72 C71 C73 148.0(12) . 2_665
C73 C71 C73 179.999(2) . 2_665
C71 C72 C73 122(2) . .
C71 C72 C72 0.001(3) . 2_665
C73 C72 C72 122(2) . 2_665
C71 C72 C74 153.3(16) . .
C73 C72 C74 31.0(13) . .
C72 C72 C74 153.3(16) 2_665 .
C72 C73 C74 119(2) . .
C72 C73 C71 25.6(10) . .
C74 C73 C71 144(2) . .
C73 C74 C72 30.4(13) . .
C82 C81 C81 107(3) . 2_767
C81 C82 C83 130(3) . .
C84 C83 C82 142(2) . .
C83 C84 C85 99.4(17) . .
C91 C92 C93 113(3) . .
C94 C93 C92 138(3) . .
C93 C94 C95 132(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C1' 1.967(3) .
Zn1 O1 2.015(2) .
Zn1 N5 2.249(2) .
Zn1 N3 2.269(2) .
Zn1 Zn2 3.0967(5) .
Zn1 Zn3 3.1073(5) .
Zn2 C2' 1.971(3) .
Zn2 N1 2.121(2) .
Zn2 O1 2.122(2) .
Zn2 N3 2.148(2) .
Zn3 C3' 1.982(3) .
Zn3 N2 2.098(2) .
Zn3 O1 2.1012(19) .
Zn3 N5 2.187(2) .
Zn4 C4' 1.956(3) .
Zn4 N4 2.027(2) .
Zn4 N6 2.031(2) .
Zn4 C4 2.550(2) .
Zn5 C5' 1.924(4) .
Zn5 N1 2.027(2) .
Zn5 N2 2.043(2) .
Zn5 C1 2.496(3) .
O1 C6 1.474(3) .
N1 C1 1.416(3) .
N1 C11 1.490(4) .
N2 C1 1.422(3) .
N2 C21 1.489(3) .
N3 C2 1.369(3) .
N3 C31 1.492(3) .
N4 C2 1.310(3) .
N4 C41 1.478(3) .
N5 C3 1.366(3) .
N5 C51 1.496(3) .
N6 C3 1.317(3) .
N6 C61 1.469(3) .
C1 C4 1.358(4) .
C2 C4 1.507(3) .
C3 C4 1.509(3) .
C11 C16 1.524(4) .
C11 C12 1.529(4) .
C12 C13 1.528(5) .
C13 C14 1.527(5) .
C14 C15 1.520(5) .
C15 C16 1.531(4) .
C21 C26 1.524(4) .
C21 C22 1.526(4) .
C22 C23 1.527(4) .
C23 C24 1.526(5) .
C24 C25 1.521(5) .
C25 C26 1.530(5) .
C31 C36 1.523(4) .
C31 C32 1.531(4) .
C32 C33 1.538(5) .
C33 C34 1.528(6) .
C34 C35 1.518(5) .
C35 C36 1.533(4) .
C41 C42 1.492(5) .
C41 C46 1.516(5) .
C42 C43 1.556(5) .
C43 C44 1.551(8) .
C44 C45 1.463(8) .
C45 C46 1.525(5) .
C51 C52 1.527(4) .
C51 C56 1.530(4) .
C52 C53 1.531(4) .
C53 C54 1.515(5) .
C54 C55 1.528(5) .
C55 C56 1.531(4) .
C61 C66 1.521(4) .
C61 C62 1.524(4) .
C62 C63 1.535(4) .
C63 C64 1.526(5) .
C64 C65 1.517(5) .
C65 C66 1.520(4) .
C71 C72 0.919(16) 2_665
C71 C72 0.919(16) .
C71 C73 1.80(2) .
C71 C73 1.80(2) 2_665
C72 C73 1.13(2) .
C72 C72 1.84(3) 2_665
C72 C74 1.96(2) .
C73 C74 1.15(2) .
C81 C82 0.98(3) .
C81 C81 1.63(4) 2_767
C82 C83 1.64(3) .
C83 C84 1.51(2) .
C84 C85 1.53(3) .
C91 C92 1.27(3) .
C92 C93 1.32(3) .
C93 C94 1.18(3) .
C94 C95 1.54(3) .
