#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2203339.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_2203339
loop_
_publ_author_name
'McCowan, C. Shawn'
'Carrie E. Buss'
'Victor G. Young Jr'
'McDonnell, Ryan J.'
'Caudle, M. Tyler'
_publ_section_title
;
Chloro(diethylamino)tris(\m-diethylcarbamato)dizinc(II): an example of the
generality of the threefold paddlewheel structure in carbamatozinc chemistry
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            m285
_journal_page_last             m287
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        '[Zn2 (C5 H10 N1 O2)3 Cl (C4 H11 N1)]'
_chemical_formula_moiety       'C19 H41 Cl N4 O6 Zn2'
_chemical_formula_sum          'C19 H41 Cl N4 O6 Zn2'
_chemical_formula_weight       587.75
_chemical_melting_point        ?
_chemical_name_common          99348z
_chemical_name_systematic      
;
;
_symmetry_cell_setting         Orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary difmap
_audit_creation_method         SHELXL-97
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00
_cell_formula_units_Z          8
_cell_length_a                 16.3204(12)
_cell_length_b                 17.8489(13)
_cell_length_c                 18.6636(14)
_cell_measurement_reflns_used  5348
_cell_measurement_temperature  173(2)
_cell_measurement_theta_max    24.93
_cell_measurement_theta_min    2.18
_cell_volume                   5436.7(7)
_computing_cell_refinement     SMART
_computing_data_collection     'SMART (Bruker, 1999)'
_computing_data_reduction      'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics  SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement SHELXTL
_computing_structure_solution  'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature    173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Bruker CCD'
_diffrn_measurement_method     '\w and \f'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'normal-focus sealed tube'
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   0.71073
_diffrn_reflns_av_R_equivalents 0.0354
_diffrn_reflns_av_sigmaI/netI  0.0237
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_l_max     22
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_number          27209
_diffrn_reflns_theta_full      25.03
_diffrn_reflns_theta_max       25.03
_diffrn_reflns_theta_min       2.01
_diffrn_standards_decay_%      ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  1.900
_exptl_absorpt_correction_T_max 0.681
_exptl_absorpt_correction_T_min 0.539
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Blessing, 1995)'
_exptl_crystal_colour          Colorless
_exptl_crystal_density_diffrn  1.436
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     'Irregular Block'
_exptl_crystal_F_000           2464
_exptl_crystal_size_max        0.35
_exptl_crystal_size_mid        0.35
_exptl_crystal_size_min        0.20
_refine_diff_density_max       0.229
_refine_diff_density_min       -0.376
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 1.024
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   381
_refine_ls_number_reflns       4807
_refine_ls_number_restraints   192
_refine_ls_restrained_S_all    1.011
_refine_ls_R_factor_all        0.0362
_refine_ls_R_factor_gt         0.0232
_refine_ls_shift/su_max        0.002
_refine_ls_shift/su_mean       0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.4305P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.0526
_refine_ls_wR_factor_ref       0.0564
_reflns_number_gt              3841
_reflns_number_total           4807
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 0.182355(14) 0.105343(12) 0.740612(12) 0.02712(7) Uani d . 1 . . Zn
Zn2 0.156906(13) 0.285547(13) 0.772550(12) 0.02813(7) Uani d . 1 . . Zn
Cl1 0.12096(3) 0.40574(3) 0.77789(3) 0.03839(13) Uani d . 1 A . Cl
O10 0.1828(3) 0.2678(3) 0.6717(3) 0.0358(9) Uani d PD 0.727(5) A 1 O
O11 0.1907(12) 0.1456(3) 0.6454(4) 0.0379(14) Uani d PD 0.727(5) A 1 O
C10 0.1883(5) 0.2139(3) 0.6277(3) 0.0272(14) Uani d PD 0.727(5) A 1 C
N10 0.1947(3) 0.2300(2) 0.5571(2) 0.0350(11) Uani d PD 0.727(5) A 1 N
C11 0.2026(3) 0.3072(2) 0.5323(2) 0.0607(13) Uani d PD 0.727(5) A 1 C
H11A 0.2531 0.3114 0.5031 0.073 Uiso calc PR 0.727(5) A 1 H
H11B 0.2092 0.3402 0.5745 0.073 Uiso calc PR 0.727(5) A 1 H
C12 0.1317(2) 0.3351(2) 0.4886(2) 0.0693(14) Uani d PD 0.727(5) A 1 C
H12A 0.1405 0.3879 0.4764 0.104 Uiso calc PR 0.727(5) A 1 H
H12B 0.0811 0.3300 0.5164 0.104 Uiso calc PR 0.727(5) A 1 H
H12C 0.1274 0.3055 0.4445 0.104 Uiso calc PR 0.727(5) A 1 H
C13 0.1978(6) 0.1694(4) 0.5038(4) 0.0472(13) Uani d PD 0.727(5) A 1 C
H13A 0.2317 0.1280 0.5229 0.057 Uiso calc PR 0.727(5) A 1 H
H13B 0.2249 0.1884 0.4599 0.057 Uiso calc PR 0.727(5) A 1 H
C14 0.1140(8) 0.1390(4) 0.4840(7) 0.0548(16) Uani d PD 0.727(5) A 1 C
H14A 0.1198 0.1013 0.4461 0.082 Uiso calc PR 0.727(5) A 1 H
H14B 0.0792 0.1800 0.4669 0.082 Uiso calc PR 0.727(5) A 1 H
H14C 0.0888 0.1159 0.5263 0.082 Uiso calc PR 0.727(5) A 1 H
O10' 0.1612(8) 0.2563(9) 0.6718(8) 0.0358(9) Uani d PD 0.273(5) A 2 O
O11' 0.184(3) 0.1371(8) 0.6388(12) 0.0379(14) Uani d PD 0.273(5) A 2 O
C10' 0.1739(18) 0.2062(8) 0.6250(7) 0.0272(14) Uani d PD 0.273(5) A 2 C
N10' 0.1720(9) 0.2259(5) 0.5551(7) 0.0350(11) Uani d PD 0.273(5) A 2 N
C11' 0.1454(6) 0.3006(5) 0.5323(5) 0.049(3) Uani d PD 0.273(5) A 2 C
H11C 0.1195 0.3262 0.5735 0.058 Uiso calc PR 0.273(5) A 2 H
H11D 0.1033 0.2949 0.4945 0.058 Uiso calc PR 0.273(5) A 2 H
C12' 0.2132(6) 0.3491(5) 0.5041(6) 0.056(3) Uani d PD 0.273(5) A 2 C
H12D 0.1918 0.3994 0.4942 0.084 Uiso calc PR 0.273(5) A 2 H
H12E 0.2350 0.3273 0.4599 0.084 Uiso calc PR 0.273(5) A 2 H
H12F 0.2570 0.3525 0.5399 0.084 Uiso calc PR 0.273(5) A 2 H
C13' 0.1863(18) 0.1692(10) 0.4995(11) 0.0472(13) Uani d PD 0.273(5) A 2 C
H13C 0.2331 0.1374 0.5139 0.057 Uiso calc PR 0.273(5) A 2 H
H13D 0.2013 0.1948 0.4542 0.057 Uiso calc PR 0.273(5) A 2 H
C14' 0.113(2) 0.1200(13) 0.486(2) 0.0548(16) Uani d PD 0.273(5) A 2 C
H14D 0.1268 0.0812 0.4511 0.082 Uiso calc PR 0.273(5) A 2 H
H14E 0.0675 0.1505 0.4676 0.082 Uiso calc PR 0.273(5) A 2 H
H14F 0.0959 0.0962 0.5312 0.082 Uiso calc PR 0.273(5) A 2 H
O20 0.0732(2) 0.2264(2) 0.82537(19) 0.0354(8) Uani d PDU 0.718(5) A 3 O
O21 0.0711(4) 0.1117(3) 0.7740(3) 0.0335(12) Uani d PD 0.718(5) A 3 O
C20 0.0410(3) 0.1626(3) 0.8141(5) 0.0295(14) Uani d PD 0.718(5) A 3 C
N20 -0.02969(19) 0.14722(16) 0.84851(17) 0.0316(8) Uani d PD 0.718(5) A 3 N
C21 -0.06730(18) 0.20322(18) 0.89520(16) 0.0367(9) Uani d PD 0.718(5) A 3 C
H21A -0.0243 0.2256 0.9259 0.044 Uiso calc PR 0.718(5) A 3 H
H21B -0.1074 0.1780 0.9269 0.044 Uiso calc PR 0.718(5) A 3 H
C22 -0.1100(2) 0.2647(2) 0.8550(3) 0.0606(13) Uani d PD 0.718(5) A 3 C
H22A -0.1392 0.2971 0.8889 0.091 Uiso calc PR 0.718(5) A 3 H
H22B -0.1492 0.2429 0.8212 0.091 Uiso calc PR 0.718(5) A 3 H
H22C -0.0695 0.2945 0.8287 0.091 Uiso calc PR 0.718(5) A 3 H
C23 -0.0718(5) 0.0755(3) 0.8396(4) 0.0390(10) Uani d PD 0.718(5) A 3 C
H23A -0.0513 0.0508 0.7956 0.047 Uiso calc PR 0.718(5) A 3 H
H23B -0.1311 0.0849 0.8331 0.047 Uiso calc PR 0.718(5) A 3 H
C24 -0.0600(7) 0.0230(3) 0.9025(5) 0.0647(15) Uani d PD 0.718(5) A 3 C
H24A -0.0889 -0.0242 0.8932 0.097 Uiso calc PR 0.718(5) A 3 H
H24B -0.0820 0.0462 0.9460 0.097 Uiso calc PR 0.718(5) A 3 H
H24C -0.0015 0.0129 0.9089 0.097 Uiso calc PR 0.718(5) A 3 H
O20' 0.0594(6) 0.2344(5) 0.7946(5) 0.035(2) Uani d PDU 0.282(5) A 4 O
O21' 0.0774(10) 0.1102(9) 0.7894(11) 0.0335(12) Uani d PD 0.282(5) A 4 O
C20' 0.0337(7) 0.1678(6) 0.8021(15) 0.0295(14) Uani d PD 0.282(5) A 4 C
N20' -0.0454(5) 0.1578(4) 0.8205(5) 0.0316(8) Uani d PD 0.282(5) A 4 N
C21' -0.0997(4) 0.2220(5) 0.8336(4) 0.035(2) Uani d PD 0.282(5) A 4 C
H21C -0.1570 0.2067 0.8241 0.042 Uiso calc PR 0.282(5) A 4 H
H21D -0.0857 0.2627 0.7997 0.042 Uiso calc PR 0.282(5) A 4 H
C22' -0.0936(6) 0.2514(7) 0.9088(5) 0.062(3) Uani d PD 0.282(5) A 4 C
H22D -0.1308 0.2940 0.9146 0.093 Uiso calc PR 0.282(5) A 4 H
H22E -0.0372 0.2675 0.9182 0.093 Uiso calc PR 0.282(5) A 4 H
H22F -0.1087 0.2118 0.9426 0.093 Uiso calc PR 0.282(5) A 4 H
C23' -0.0792(13) 0.0828(7) 0.8319(12) 0.0390(10) Uani d PD 0.282(5) A 4 C
H23C -0.0575 0.0493 0.7942 0.047 Uiso calc PR 0.282(5) A 4 H
H23D -0.1394 0.0854 0.8256 0.047 Uiso calc PR 0.282(5) A 4 H
C24' -0.061(2) 0.0481(9) 0.9038(13) 0.0647(15) Uani d PD 0.282(5) A 4 C
H24D -0.0882 0.0775 0.9415 0.097 Uiso calc PR 0.282(5) A 4 H
H24E -0.0022 0.0475 0.9121 0.097 Uiso calc PR 0.282(5) A 4 H
H24F -0.0825 -0.0033 0.9047 0.097 Uiso calc PR 0.282(5) A 4 H
O30 0.25895(8) 0.26442(7) 0.82331(7) 0.0340(3) Uani d . 1 A . O
O31 0.27042(8) 0.14075(8) 0.80043(8) 0.0388(4) Uani d . 1 A . O
C30 0.29663(12) 0.20194(12) 0.82663(10) 0.0305(5) Uani d . 1 . . C
N30 0.36934(10) 0.19957(9) 0.86092(9) 0.0356(4) Uani d . 1 A . N
C31 0.40371(13) 0.26630(13) 0.89533(12) 0.0449(6) Uani d . 1 . . C
H31A 0.4266 0.2521 0.9425 0.054 Uiso calc R 1 A . H
H31B 0.3593 0.3030 0.9037 0.054 Uiso calc R 1 . . H
C32 0.47013(15) 0.30273(15) 0.85092(17) 0.0708(9) Uani d . 1 A . C
H32A 0.4885 0.3488 0.8746 0.106 Uiso calc R 1 . . H
H32B 0.4485 0.3149 0.8033 0.106 Uiso calc R 1 . . H
H32C 0.5165 0.2682 0.8461 0.106 Uiso calc R 1 . . H
C33 0.41691(14) 0.13013(13) 0.86532(12) 0.0454(6) Uani d . 1 . . C
H33A 0.4760 0.1424 0.8629 0.054 Uiso calc R 1 A . H
H33B 0.4036 0.0982 0.8235 0.054 Uiso calc R 1 . . H
C34 0.40035(15) 0.08656(14) 0.93319(14) 0.0593(7) Uani d . 1 A . C
H34A 0.4343 0.0413 0.9338 0.089 Uiso calc R 1 . . H
H34B 0.3424 0.0724 0.9349 0.089 Uiso calc R 1 . . H
H34C 0.4136 0.1177 0.9748 0.089 Uiso calc R 1 . . H
N40 0.20388(10) -0.00661(9) 0.73661(8) 0.0310(4) Uani d . 1 A . N
H40 0.2594 -0.0129 0.7459 0.037 Uiso calc R 1 . . H
C41 0.18895(14) -0.03886(13) 0.66441(12) 0.0445(6) Uani d . 1 . . C
H41A 0.2026 -0.0929 0.6652 0.053 Uiso calc R 1 A . H
H41B 0.2258 -0.0142 0.6294 0.053 Uiso calc R 1 . . H
C42 0.10141(15) -0.02940(14) 0.64009(13) 0.0563(7) Uani d . 1 A . C
H42A 0.0959 -0.0473 0.5907 0.084 Uiso calc R 1 . . H
H42B 0.0863 0.0237 0.6423 0.084 Uiso calc R 1 . . H
H42C 0.0651 -0.0584 0.6714 0.084 Uiso calc R 1 . . H
C43 0.15920(13) -0.04960(12) 0.79335(12) 0.0398(5) Uani d . 1 . . C
H43A 0.1704 -0.1038 0.7875 0.048 Uiso calc R 1 A . H
H43B 0.0995 -0.0417 0.7878 0.048 Uiso calc R 1 . . H
C44 0.18541(15) -0.02490(13) 0.86726(12) 0.0515(6) Uani d . 1 A . C
H44A 0.1552 -0.0536 0.9034 0.077 Uiso calc R 1 . . H
H44C 0.1737 0.0286 0.8732 0.077 Uiso calc R 1 . . H
H44D 0.2443 -0.0337 0.8731 0.077 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.03085(13) 0.02458(13) 0.02592(13) 0.00225(10) 0.00163(10) -0.00009(9)
Zn2 0.02410(13) 0.02514(13) 0.03513(14) -0.00051(10) 0.00178(10) -0.00180(10)
Cl1 0.0355(3) 0.0259(3) 0.0537(3) 0.0017(2) 0.0016(2) 0.0002(2)
O10 0.040(3) 0.037(2) 0.0314(9) -0.0017(16) -0.0030(16) -0.0046(11)
O11 0.060(3) 0.0301(15) 0.0241(18) -0.005(3) -0.002(2) -0.0003(14)
C10 0.015(4) 0.0377(17) 0.0284(12) -0.0041(18) -0.0012(12) -0.0005(11)
N10 0.042(3) 0.0377(12) 0.0257(10) -0.0058(14) -0.0001(16) 0.0066(8)
C11 0.083(3) 0.057(3) 0.043(2) -0.025(3) -0.021(2) 0.017(2)
C12 0.084(3) 0.068(3) 0.056(3) 0.011(2) -0.002(2) 0.021(2)
C13 0.056(3) 0.0600(17) 0.0256(15) 0.0058(16) 0.0081(17) 0.0007(11)
C14 0.080(2) 0.043(4) 0.0417(17) -0.006(4) -0.0008(16) -0.006(4)
O10' 0.040(3) 0.037(2) 0.0314(9) -0.0017(16) -0.0030(16) -0.0046(11)
O11' 0.060(3) 0.0301(15) 0.0241(18) -0.005(3) -0.002(2) -0.0003(14)
C10' 0.015(4) 0.0377(17) 0.0284(12) -0.0041(18) -0.0012(12) -0.0005(11)
N10' 0.042(3) 0.0377(12) 0.0257(10) -0.0058(14) -0.0001(16) 0.0066(8)
C11' 0.047(6) 0.065(8) 0.034(6) 0.015(6) -0.004(5) 0.010(5)
C12' 0.069(7) 0.048(7) 0.051(6) -0.002(5) 0.008(5) 0.011(5)
C13' 0.056(3) 0.0600(17) 0.0256(15) 0.0058(16) 0.0081(17) 0.0007(11)
C14' 0.080(2) 0.043(4) 0.0417(17) -0.006(4) -0.0008(16) -0.006(4)
O20 0.0373(17) 0.0290(16) 0.040(2) -0.0086(13) 0.0141(15) -0.0022(16)
O21 0.0294(13) 0.0299(9) 0.041(3) 0.0024(8) 0.0045(17) -0.0076(15)
C20 0.0293(14) 0.0273(14) 0.032(4) -0.0007(11) 0.0023(18) 0.0016(14)
N20 0.0304(15) 0.0266(13) 0.038(2) -0.0037(11) 0.0115(15) -0.0008(14)
C21 0.0319(18) 0.038(2) 0.040(2) -0.0051(15) 0.0116(14) -0.0056(15)
C22 0.055(3) 0.057(3) 0.070(4) 0.016(2) 0.016(2) -0.004(2)
C23 0.0331(19) 0.0331(16) 0.051(2) -0.0090(15) 0.0047(15) 0.0004(15)
C24 0.080(2) 0.042(4) 0.071(2) -0.005(4) 0.0101(17) 0.016(3)
O20' 0.035(4) 0.022(4) 0.047(6) -0.003(3) 0.015(4) 0.005(4)
O21' 0.0294(13) 0.0299(9) 0.041(3) 0.0024(8) 0.0045(17) -0.0076(15)
C20' 0.0293(14) 0.0273(14) 0.032(4) -0.0007(11) 0.0023(18) 0.0016(14)
N20' 0.0304(15) 0.0266(13) 0.038(2) -0.0037(11) 0.0115(15) -0.0008(14)
C21' 0.023(4) 0.053(6) 0.028(5) -0.006(4) -0.001(3) 0.002(4)
C22' 0.063(7) 0.075(9) 0.048(7) 0.007(6) -0.010(5) -0.017(6)
C23' 0.0331(19) 0.0331(16) 0.051(2) -0.0090(15) 0.0047(15) 0.0004(15)
C24' 0.080(2) 0.042(4) 0.071(2) -0.005(4) 0.0101(17) 0.016(3)
O30 0.0339(8) 0.0294(8) 0.0387(8) 0.0026(6) -0.0060(6) 0.0012(6)
O31 0.0408(9) 0.0314(9) 0.0442(9) 0.0030(7) -0.0132(7) -0.0036(7)
C30 0.0314(11) 0.0370(13) 0.0231(11) 0.0000(10) 0.0028(9) 0.0032(9)
N30 0.0287(9) 0.0402(11) 0.0379(10) 0.0035(8) -0.0068(8) -0.0028(8)
C31 0.0410(13) 0.0518(16) 0.0420(14) 0.0020(11) -0.0112(11) -0.0019(11)
C32 0.0403(15) 0.066(2) 0.106(3) -0.0053(13) 0.0019(15) 0.0105(17)
C33 0.0401(13) 0.0514(15) 0.0447(14) 0.0150(12) -0.0080(11) -0.0028(11)
C34 0.0580(17) 0.0525(17) 0.0673(18) 0.0059(13) -0.0086(14) 0.0121(13)
N40 0.0327(9) 0.0280(10) 0.0322(10) 0.0046(8) 0.0010(7) -0.0032(7)
C41 0.0545(14) 0.0364(14) 0.0424(14) 0.0072(11) 0.0015(11) -0.0131(10)
C42 0.0695(17) 0.0510(17) 0.0485(16) -0.0004(13) -0.0168(13) -0.0135(12)
C43 0.0453(13) 0.0271(12) 0.0471(14) 0.0030(10) 0.0053(11) 0.0046(10)
C44 0.0695(17) 0.0465(15) 0.0384(14) 0.0073(13) 0.0076(12) 0.0105(11)
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Zn1 O21 . . 110.2(6) ?
O11 Zn1 O31 . . 111.1(5) ?
O21 Zn1 O31 . . 119.83(19) ?
O11 Zn1 O21' . . 118.7(8) ?
O21 Zn1 O21' . . 9.1(8) ?
O31 Zn1 O21' . . 111.8(6) ?
O11 Zn1 O11' . . 6.3(14) ?
O21 Zn1 O11' . . 107.9(16) ?
O31 Zn1 O11' . . 116.8(14) ?
O21' Zn1 O11' . . 116.7(17) ?
O11 Zn1 N40 . . 108.7(2) yes
O21 Zn1 N40 . . 103.48(19) yes
O31 Zn1 N40 . . 102.42(6) yes
O21' Zn1 N40 . . 102.4(5) yes
O11' Zn1 N40 . . 104.1(6) yes
O20' Zn2 O10' . . 96.4(5) ?
O20' Zn2 O30 . . 121.5(3) ?
O10' Zn2 O30 . . 112.7(5) ?
O20' Zn2 O10 . . 108.3(3) ?
O10' Zn2 O10 . . 12.0(4) ?
O30 Zn2 O10 . . 104.57(15) ?
O20' Zn2 O20 . . 18.6(2) ?
O10' Zn2 O20 . . 111.1(4) ?
O30 Zn2 O20 . . 104.07(12) ?
O10 Zn2 O20 . . 122.70(16) ?
O20' Zn2 Cl1 . . 103.6(3) yes
O10' Zn2 Cl1 . . 108.0(5) yes
O30 Zn2 Cl1 . . 112.89(4) yes
O10 Zn2 Cl1 . . 104.83(17) yes
O20 Zn2 Cl1 . . 107.94(13) yes
C10 O10 Zn2 . . 139.6(4) ?
C10 O11 Zn1 . . 126.8(5) ?
O11 C10 O10 . . 124.4(4) yes
O11 C10 N10 . . 117.2(4) ?
O10 C10 N10 . . 118.4(4) ?
C10 N10 C11 . . 121.1(3) ?
C10 N10 C13 . . 120.4(4) ?
C11 N10 C13 . . 118.4(4) ?
N10 C11 C12 . . 114.7(4) ?
N10 C11 H11A . . 108.6 ?
C12 C11 H11A . . 108.6 ?
N10 C11 H11B . . 108.6 ?
C12 C11 H11B . . 108.6 ?
H11A C11 H11B . . 107.6 ?
N10 C13 C14 . . 113.4(4) ?
N10 C13 H13A . . 108.9 ?
C14 C13 H13A . . 108.9 ?
N10 C13 H13B . . 108.9 ?
C14 C13 H13B . . 108.9 ?
H13A C13 H13B . . 107.7 ?
C10' O10' Zn2 . . 149.1(12) ?
C10' O11' Zn1 . . 118.0(14) ?
O10' C10' O11' . . 124.6(11) yes
O10' C10' N10' . . 118.5(9) ?
O11' C10' N10' . . 116.9(10) ?
C10' N10' C11' . . 121.7(8) ?
C10' N10' C13' . . 119.9(9) ?
C11' N10' C13' . . 117.9(9) ?
N10' C11' C12' . . 114.1(8) ?
N10' C11' H11C . . 108.7 ?
C12' C11' H11C . . 108.7 ?
N10' C11' H11D . . 108.7 ?
C12' C11' H11D . . 108.7 ?
H11C C11' H11D . . 107.6 ?
C11' C12' H12D . . 109.5 ?
C11' C12' H12E . . 109.5 ?
H12D C12' H12E . . 109.5 ?
C11' C12' H12F . . 109.5 ?
H12D C12' H12F . . 109.5 ?
H12E C12' H12F . . 109.5 ?
N10' C13' C14' . . 113.1(11) ?
N10' C13' H13C . . 109.0 ?
C14' C13' H13C . . 109.0 ?
N10' C13' H13D . . 109.0 ?
C14' C13' H13D . . 109.0 ?
H13C C13' H13D . . 107.8 ?
C13' C14' H14D . . 109.5 ?
C13' C14' H14E . . 109.5 ?
H14D C14' H14E . . 109.5 ?
C13' C14' H14F . . 109.5 ?
H14D C14' H14F . . 109.5 ?
H14E C14' H14F . . 109.5 ?
C20 O20 Zn2 . . 132.6(4) ?
C20 O21 Zn1 . . 126.5(5) ?
O20 C20 O21 . . 125.2(4) yes
O20 C20 N20 . . 117.1(4) ?
O21 C20 N20 . . 117.6(4) ?
C20 N20 C21 . . 120.3(3) ?
C20 N20 C23 . . 121.7(4) ?
C21 N20 C23 . . 118.0(4) ?
N20 C21 C22 . . 113.4(3) ?
N20 C21 H21A . . 108.9 ?
C22 C21 H21A . . 108.9 ?
N20 C21 H21B . . 108.9 ?
C22 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
N20 C23 C24 . . 113.2(4) ?
N20 C23 H23A . . 108.9 ?
C24 C23 H23A . . 108.9 ?
N20 C23 H23B . . 108.9 ?
C24 C23 H23B . . 108.9 ?
H23A C23 H23B . . 107.8 ?
C20' O20' Zn2 . . 139.4(8) ?
C20' O21' Zn1 . . 128.2(13) ?
O20' C20' O21' . . 123.4(10) yes
O20' C20' N20' . . 117.9(8) ?
O21' C20' N20' . . 118.6(10) ?
C20' N20' C23' . . 121.3(9) ?
C20' N20' C21' . . 121.2(6) ?
C23' N20' C21' . . 117.4(9) ?
N20' C21' C22' . . 112.8(7) ?
N20' C21' H21C . . 109.0 ?
C22' C21' H21C . . 109.0 ?
N20' C21' H21D . . 109.0 ?
C22' C21' H21D . . 109.0 ?
H21C C21' H21D . . 107.8 ?
N20' C23' C24' . . 115.6(10) ?
N20' C23' H23C . . 108.4 ?
C24' C23' H23C . . 108.4 ?
N20' C23' H23D . . 108.4 ?
C24' C23' H23D . . 108.4 ?
H23C C23' H23D . . 107.4 ?
C30 O30 Zn2 . . 127.14(13) yes
C30 O31 Zn1 . . 139.11(13) yes
O31 C30 O30 . . 124.80(18) yes
O31 C30 N30 . . 116.85(18) ?
O30 C30 N30 . . 118.34(18) ?
C30 N30 C33 . . 121.29(18) ?
C30 N30 C31 . . 121.29(17) ?
C33 N30 C31 . . 117.42(17) ?
N30 C31 C32 . . 112.6(2) ?
N30 C31 H31A . . 109.1 ?
C32 C31 H31A . . 109.1 ?
N30 C31 H31B . . 109.1 ?
C32 C31 H31B . . 109.1 ?
H31A C31 H31B . . 107.8 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N30 C33 C34 . . 112.82(19) ?
N30 C33 H33A . . 109.0 ?
C34 C33 H33A . . 109.0 ?
N30 C33 H33B . . 109.0 ?
C34 C33 H33B . . 109.0 ?
H33A C33 H33B . . 107.8 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C41 N40 C43 . . 111.29(17) ?
C41 N40 Zn1 . . 112.73(13) ?
C43 N40 Zn1 . . 113.21(12) ?
C41 N40 H40 . . 106.3 ?
C43 N40 H40 . . 106.3 ?
Zn1 N40 H40 . . 106.3 ?
N40 C41 C42 . . 112.63(18) ?
N40 C41 H41A . . 109.1 ?
C42 C41 H41A . . 109.1 ?
N40 C41 H41B . . 109.1 ?
C42 C41 H41B . . 109.1 ?
H41A C41 H41B . . 107.8 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
N40 C43 C44 . . 111.01(18) ?
N40 C43 H43A . . 109.4 ?
C44 C43 H43A . . 109.4 ?
N40 C43 H43B . . 109.4 ?
C44 C43 H43B . . 109.4 ?
H43A C43 H43B . . 108.0 ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
C43 C44 H44D . . 109.5 ?
H44A C44 H44D . . 109.5 ?
H44C C44 H44D . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 Zn2 . 3.2975(4) yes
Zn1 O11 . 1.922(8) yes
Zn1 O21 . 1.923(6) yes
Zn1 O31 . 1.9265(14) yes
Zn1 O21' . 1.942(16) yes
Zn1 O11' . 1.98(2) yes
Zn1 N40 . 2.0302(16) yes
Zn2 O20' . 1.881(9) yes
Zn2 O10' . 1.953(14) yes
Zn2 O30 . 1.9527(13) yes
Zn2 O10 . 1.955(5) yes
Zn2 O20 . 1.988(4) yes
Zn2 Cl1 . 2.2262(6) yes
O10 C10 . 1.268(3) yes
O11 C10 . 1.265(4) yes
C10 N10 . 1.352(3) yes
N10 C11 . 1.459(4) ?
N10 C13 . 1.470(4) ?
C11 C12 . 1.500(5) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.517(5) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
O10' C10' . 1.268(7) yes
O11' C10' . 1.270(7) yes
C10' N10' . 1.352(7) yes
N10' C11' . 1.464(7) ?
N10' C13' . 1.469(7) ?
C11' C12' . 1.500(7) ?
C11' H11C . 0.9900 ?
C11' H11D . 0.9900 ?
C12' H12D . 0.9800 ?
C12' H12E . 0.9800 ?
C12' H12F . 0.9800 ?
C13' C14' . 1.510(7) ?
C13' H13C . 0.9900 ?
C13' H13D . 0.9900 ?
C14' H14D . 0.9800 ?
C14' H14E . 0.9800 ?
C14' H14F . 0.9800 ?
O20 C20 . 1.273(4) yes
O21 C20 . 1.275(5) yes
C20 N20 . 1.349(4) yes
N20 C21 . 1.461(4) ?
N20 C23 . 1.463(4) ?
C21 C22 . 1.502(4) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 C24 . 1.514(4) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
O20' C20' . 1.269(6) yes
O21' C20' . 1.272(7) yes
C20' N20' . 1.347(7) yes
N20' C23' . 1.463(6) ?
N20' C21' . 1.469(6) ?
C21' C22' . 1.502(7) ?
C21' H21C . 0.9900 ?
C21' H21D . 0.9900 ?
C22' H22D . 0.9800 ?
C22' H22E . 0.9800 ?
C22' H22F . 0.9800 ?
C23' C24' . 1.508(7) ?
C23' H23C . 0.9900 ?
C23' H23D . 0.9900 ?
C24' H24D . 0.9800 ?
C24' H24E . 0.9800 ?
C24' H24F . 0.9800 ?
O30 C30 . 1.275(2) yes
O31 C30 . 1.271(2) yes
C30 N30 . 1.349(2) yes
N30 C33 . 1.465(3) ?
N30 C31 . 1.465(3) ?
C31 C32 . 1.512(3) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 C34 . 1.511(3) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
N40 C41 . 1.486(3) ?
N40 C43 . 1.497(3) ?
N40 H40 . 0.9300 ?
C41 C42 . 1.509(3) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 C44 . 1.510(3) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C44 H44A . 0.9800 ?
C44 H44C . 0.9800 ?
C44 H44D . 0.9800 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Zn1 Zn2 3.2975(4) ? ? no
Zn1 O30 3.4651(13) ? ? no
Zn1 O20 3.216(3) ? ? no
Zn1 O20' 3.217(9) ? ? no
Zn1 O10 3.172(5) ? ? no
Zn1 O10' 3.005(16) ? ? no
Zn2 O21 3.405(6) ? ? no
Zn2 O21' 3.403(16) ? ? no
Zn2 O11 3.489(7) ? ? no
Zn2 O11' 3.667(19) ? ? no
Zn2 O31 3.2222(14) ? ? no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O20' Zn2 O10 C10 . . . . -48.6(8) ?
O10' Zn2 O10 C10 . . . . -52(3) ?
O30 Zn2 O10 C10 . . . . 82.3(7) ?
O20 Zn2 O10 C10 . . . . -35.5(8) ?
Cl1 Zn2 O10 C10 . . . . -158.8(7) ?
O21 Zn1 O11 C10 . . . . 73.9(16) ?
O31 Zn1 O11 C10 . . . . -61.3(17) ?
O21' Zn1 O11 C10 . . . . 70.4(18) ?
O11' Zn1 O11 C10 . . . . 144(18) ?
N40 Zn1 O11 C10 . . . . -173.3(14) ?
Zn1 O11 C10 O10 . . . . 3(2) ?
Zn1 O11 C10 N10 . . . . -179.5(10) ?
Zn2 O10 C10 O11 . . . . -13.9(17) ?
Zn2 O10 C10 N10 . . . . 168.3(4) ?
O11 C10 N10 C11 . . . . -172.5(11) ?
O10 C10 N10 C11 . . . . 5.5(10) ?
O11 C10 N10 C13 . . . . 4.6(14) ?
O10 C10 N10 C13 . . . . -177.4(7) ?
C10 N10 C11 C12 . . . . -114.6(6) ?
C13 N10 C11 C12 . . . . 68.2(7) ?
C10 N10 C13 C14 . . . . 82.0(9) ?
C11 N10 C13 C14 . . . . -100.8(7) ?
O20' Zn2 O10' C10' . . . . -73(3) ?
O30 Zn2 O10' C10' . . . . 55(3) ?
O10 Zn2 O10' C10' . . . . 104(5) ?
O20 Zn2 O10' C10' . . . . -61(3) ?
Cl1 Zn2 O10' C10' . . . . -180(3) ?
O11 Zn1 O11' C10' . . . . -40(14) ?
O21 Zn1 O11' C10' . . . . 72(4) ?
O31 Zn1 O11' C10' . . . . -66(4) ?
O21' Zn1 O11' C10' . . . . 70(4) ?
N40 Zn1 O11' C10' . . . . -179(4) ?
Zn2 O10' C10' O11' . . . . 9(6) ?
Zn2 O10' C10' N10' . . . . -174.7(15) ?
Zn1 O11' C10' O10' . . . . -1(6) ?
Zn1 O11' C10' N10' . . . . -177(2) ?
O10' C10' N10' C11' . . . . -8(3) ?
O11' C10' N10' C11' . . . . 168(3) ?
O10' C10' N10' C13' . . . . -180(2) ?
O11' C10' N10' C13' . . . . -3(4) ?
C10' N10' C11' C12' . . . . 109.4(19) ?
C13' N10' C11' C12' . . . . -78.7(18) ?
C10' N10' C13' C14' . . . . 78(3) ?
C11' N10' C13' C14' . . . . -94(2) ?
O20' Zn2 O20 C20 . . . . 63.0(13) ?
O10' Zn2 O20 C20 . . . . 23.9(8) ?
O30 Zn2 O20 C20 . . . . -97.6(5) ?
O10 Zn2 O20 C20 . . . . 20.4(6) ?
Cl1 Zn2 O20 C20 . . . . 142.2(5) ?
O11 Zn1 O21 C20 . . . . -97.5(7) ?
O31 Zn1 O21 C20 . . . . 33.3(7) ?
O21' Zn1 O21 C20 . . . . 62(4) ?
O11' Zn1 O21 C20 . . . . -103.7(9) ?
N40 Zn1 O21 C20 . . . . 146.4(6) ?
Zn2 O20 C20 O21 . . . . 19.3(11) ?
Zn2 O20 C20 N20 . . . . -162.1(4) ?
Zn1 O21 C20 O20 . . . . 17.3(11) ?
Zn1 O21 C20 N20 . . . . -161.2(5) ?
O20 C20 N20 C21 . . . . 1.3(9) ?
O21 C20 N20 C21 . . . . -180.0(6) ?
O20 C20 N20 C23 . . . . -179.8(5) ?
O21 C20 N20 C23 . . . . -1.2(9) ?
C20 N20 C21 C22 . . . . 76.1(6) ?
C23 N20 C21 C22 . . . . -102.7(5) ?
C20 N20 C23 C24 . . . . 103.3(8) ?
C21 N20 C23 C24 . . . . -77.9(8) ?
O10' Zn2 O20' C20' . . . . 71(2) ?
O30 Zn2 O20' C20' . . . . -51(2) ?
O10 Zn2 O20' C20' . . . . 70(2) ?
O20 Zn2 O20' C20' . . . . -73(2) ?
Cl1 Zn2 O20' C20' . . . . -179(2) ?
O11 Zn1 O21' C20' . . . . -56(2) ?
O21 Zn1 O21' C20' . . . . -78(4) ?
O31 Zn1 O21' C20' . . . . 75(2) ?
O11' Zn1 O21' C20' . . . . -63(2) ?
N40 Zn1 O21' C20' . . . . -176(2) ?
Zn2 O20' C20' O21' . . . . -5(4) ?
Zn2 O20' C20' N20' . . . . 178.6(9) ?
Zn1 O21' C20' O20' . . . . -12(4) ?
Zn1 O21' C20' N20' . . . . 163.8(16) ?
O20' C20' N20' C23' . . . . -178.6(17) ?
O21' C20' N20' C23' . . . . 5(3) ?
O20' C20' N20' C21' . . . . -2(3) ?
O21' C20' N20' C21' . . . . -178.0(18) ?
C20' N20' C21' C22' . . . . -84.7(17) ?
C23' N20' C21' C22' . . . . 92.2(13) ?
C20' N20' C23' C24' . . . . 80(3) ?
C21' N20' C23' C24' . . . . -96(2) ?
O20' Zn2 O30 C30 . . . . 59.8(4) ?
O10' Zn2 O30 C30 . . . . -53.6(5) ?
O10 Zn2 O30 C30 . . . . -62.9(2) ?
O20 Zn2 O30 C30 . . . . 66.9(2) ?
Cl1 Zn2 O30 C30 . . . . -176.33(14) ?
O11 Zn1 O31 C30 . . . . 64.6(4) ?
O21 Zn1 O31 C30 . . . . -65.7(3) ?
O21' Zn1 O31 C30 . . . . -70.5(6) ?
O11' Zn1 O31 C30 . . . . 67.6(10) ?
N40 Zn1 O31 C30 . . . . -179.4(2) ?
Zn1 O31 C30 O30 . . . . 7.8(3) ?
Zn1 O31 C30 N30 . . . . -172.88(14) ?
Zn2 O30 C30 O31 . . . . -4.7(3) ?
Zn2 O30 C30 N30 . . . . 175.97(13) ?
O31 C30 N30 C33 . . . . 2.1(3) ?
O30 C30 N30 C33 . . . . -178.54(17) ?
O31 C30 N30 C31 . . . . -177.74(18) ?
O30 C30 N30 C31 . . . . 1.6(3) ?
C30 N30 C31 C32 . . . . -101.5(2) ?
C33 N30 C31 C32 . . . . 78.6(2) ?
C30 N30 C33 C34 . . . . -94.0(2) ?
C31 N30 C33 C34 . . . . 85.8(2) ?
O11 Zn1 N40 C41 . . . . -22.5(6) ?
O21 Zn1 N40 C41 . . . . 94.6(2) ?
O31 Zn1 N40 C41 . . . . -140.20(14) ?
O21' Zn1 N40 C41 . . . . 103.8(6) ?
O11' Zn1 N40 C41 . . . . -18.1(17) ?
O11 Zn1 N40 C43 . . . . -150.0(6) ?
O21 Zn1 N40 C43 . . . . -32.9(2) ?
O31 Zn1 N40 C43 . . . . 92.35(14) ?
O21' Zn1 N40 C43 . . . . -23.6(6) ?
O11' Zn1 N40 C43 . . . . -145.6(17) ?
C43 N40 C41 C42 . . . . 67.4(2) ?
Zn1 N40 C41 C42 . . . . -61.1(2) ?
C41 N40 C43 C44 . . . . 170.60(18) ?
Zn1 N40 C43 C44 . . . . -61.2(2) ?