#------------------------------------------------------------------------------
#$Date: 2018-09-10 23:01:29 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102803.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_7102803
loop_
_publ_author_name
'Armstrong, David R.'
'Clegg, William'
'Dale, Sophie H.'
'García-Álvarez, Joaquín'
'Harrington, Ross W.'
'Hevia, Eva'
'Honeyman, Gordon W.'
'Kennedy, Alan R.'
'Mulvey, Robert E.'
'O'Hara, Charles T.'
_publ_section_title
;
 Transamination chemistry of sodium TMP-zincate: synthesis and crystal
 structure of a chiral amidozincate
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   2
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              187
_journal_page_last               189
_journal_paper_doi               10.1039/b713987j
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H50 N3 Na Zn'
_chemical_formula_sum            'C29 H50 N3 Na Zn'
_chemical_formula_weight         529.08
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 98.524(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9412(2)
_cell_length_b                   17.3511(6)
_cell_length_c                   20.8700(7)
_cell_measurement_reflns_used    5854
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     3202.00(17)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection       'DENZO & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonious KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42285
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         11301
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0529
_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)+(0.0149P)²+3.5949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                8844
_reflns_number_total             11301
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b713987j.txt
_cod_data_source_block           grem204_compound5
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7102803
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.14282(5) 1.11344(3) 0.52098(2) 0.02958(11) Uani 1 1 d . A .
Na1 Na 0.11311(17) 0.99526(9) 0.37119(8) 0.0367(4) Uani 1 1 d . . .
N1 N 0.2474(3) 1.08739(17) 0.44169(16) 0.0272(8) Uani 1 1 d . . .
N2 N -0.0825(4) 0.9492(2) 0.28147(18) 0.0423(9) Uani 1 1 d . . .
N3 N 0.2343(4) 0.8872(2) 0.32570(17) 0.0382(9) Uani 1 1 d . . .
C1 C 0.1503(5) 1.2146(2) 0.4053(2) 0.0370(11) Uani 1 1 d . . .
H1A H 0.0599 1.1885 0.3833 0.056 Uiso 1 1 calc R . .
H1B H 0.1716 1.2600 0.3803 0.056 Uiso 1 1 calc R . .
H1C H 0.1331 1.2306 0.4487 0.056 Uiso 1 1 calc R . .
C2 C 0.2843(4) 1.1598(2) 0.4112(2) 0.0315(10) Uani 1 1 d . . .
H2 H 0.3695 1.1844 0.4405 0.038 Uiso 1 1 calc R . .
C3 C 0.3372(5) 1.1467(2) 0.3464(2) 0.0394(11) Uani 1 1 d . . .
C4 C 0.2367(6) 1.1311(3) 0.2907(2) 0.0497(13) Uani 1 1 d . . .
H4 H 0.1312 1.1293 0.2924 0.060 Uiso 1 1 calc R . .
C5 C 0.2914(7) 1.1180(3) 0.2314(2) 0.0708(16) Uani 1 1 d . . .
H5 H 0.2236 1.1077 0.1928 0.085 Uiso 1 1 calc R . .
C6 C 0.4474(8) 1.1206(4) 0.2309(3) 0.0782(19) Uani 1 1 d . . .
H6 H 0.4851 1.1122 0.1913 0.094 Uiso 1 1 calc R . .
C7 C 0.5460(8) 1.1345(3) 0.2849(4) 0.0792(19) Uani 1 1 d . . .
H7 H 0.6517 1.1351 0.2835 0.095 Uiso 1 1 calc R . .
C8 C 0.4919(6) 1.1477(3) 0.3416(3) 0.0567(14) Uani 1 1 d . . .
H8 H 0.5620 1.1581 0.3795 0.068 Uiso 1 1 calc R . .
C9 C 0.3882(4) 1.0437(2) 0.4609(2) 0.0301(10) Uani 1 1 d . . .
H9A H 0.4605 1.0769 0.4889 0.036 Uiso 1 1 calc R . .
H9B H 0.4334 1.0318 0.4215 0.036 Uiso 1 1 calc R . .
C10 C 0.3696(4) 0.9699(2) 0.49606(19) 0.0306(10) Uani 1 1 d . . .
C11 C 0.2335(5) 0.9450(2) 0.5140(2) 0.0332(10) Uani 1 1 d . . .
H11 H 0.1449 0.9751 0.5025 0.040 Uiso 1 1 calc R . .
C12 C 0.2249(5) 0.8774(3) 0.5483(2) 0.0401(11) Uani 1 1 d . . .
H12 H 0.1307 0.8619 0.5600 0.048 Uiso 1 1 calc R . .
C13 C 0.3508(5) 0.8324(3) 0.5657(2) 0.0437(11) Uani 1 1 d . . .
H13 H 0.3447 0.7863 0.5897 0.052 Uiso 1 1 calc R . .
C14 C 0.4859(5) 0.8554(2) 0.5476(2) 0.0429(12) Uani 1 1 d . . .
H14 H 0.5735 0.8244 0.5586 0.051 Uiso 1 1 calc R . .
C15 C 0.4954(5) 0.9229(2) 0.5137(2) 0.0361(11) Uani 1 1 d . . .
H15 H 0.5900 0.9378 0.5021 0.043 Uiso 1 1 calc R . .
C16 C -0.0816(5) 1.0870(2) 0.5104(2) 0.0357(11) Uani 1 1 d . . .
C17 C -0.1424(4) 1.0441(3) 0.4472(2) 0.0387(11) Uani 1 1 d . . .
H17A H -0.0928 0.9937 0.4470 0.058 Uiso 1 1 calc R . .
H17B H -0.1211 1.0744 0.4100 0.058 Uiso 1 1 calc R . .
H17C H -0.2518 1.0368 0.4446 0.058 Uiso 1 1 calc R . .
C18 C -0.1678(5) 1.1636(3) 0.5085(3) 0.0569(15) Uani 1 1 d . . .
H18A H -0.2766 1.1533 0.5038 0.085 Uiso 1 1 calc R . .
H18B H -0.1457 1.1944 0.4717 0.085 Uiso 1 1 calc R . .
H18C H -0.1360 1.1919 0.5488 0.085 Uiso 1 1 calc R . .
C19 C -0.1209(5) 1.0390(3) 0.5673(2) 0.0493(14) Uani 1 1 d . . .
H19A H -0.2310 1.0351 0.5645 0.074 Uiso 1 1 calc R . .
H19B H -0.0790 1.0639 0.6082 0.074 Uiso 1 1 calc R . .
H19C H -0.0777 0.9872 0.5656 0.074 Uiso 1 1 calc R . .
C20 C 0.2688(5) 1.1680(3) 0.5973(2) 0.0401(11) Uani 1 1 d . . .
C21 C 0.3686(12) 1.2310(6) 0.5792(4) 0.074(3) Uani 0.601(6) 1 d P A 1
H21A H 0.4143 1.2583 0.6184 0.111 Uiso 0.601(6) 1 calc PR A 1
H21B H 0.3084 1.2672 0.5499 0.111 Uiso 0.601(6) 1 calc PR A 1
H21C H 0.4485 1.2088 0.5575 0.111 Uiso 0.601(6) 1 calc PR A 1
C22 C 0.1643(9) 1.2010(6) 0.6420(4) 0.053(3) Uani 0.601(6) 1 d P A 1
H22A H 0.0970 1.1604 0.6535 0.079 Uiso 0.601(6) 1 calc PR A 1
H22B H 0.1037 1.2428 0.6196 0.079 Uiso 0.601(6) 1 calc PR A 1
H22C H 0.2249 1.2212 0.6814 0.079 Uiso 0.601(6) 1 calc PR A 1
C23 C 0.3668(10) 1.1088(6) 0.6366(4) 0.065(3) Uani 0.601(6) 1 d P A 1
H23A H 0.4253 1.1338 0.6744 0.098 Uiso 0.601(6) 1 calc PR A 1
H23B H 0.4361 1.0857 0.6098 0.098 Uiso 0.601(6) 1 calc PR A 1
H23C H 0.3027 1.0686 0.6511 0.098 Uiso 0.601(6) 1 calc PR A 1
C24 C -0.2298(5) 0.9337(3) 0.3005(2) 0.0532(14) Uani 1 1 d . . .
H24A H -0.2760 0.9823 0.3114 0.080 Uiso 1 1 calc R . .
H24B H -0.2174 0.8996 0.3384 0.080 Uiso 1 1 calc R . .
H24C H -0.2951 0.9087 0.2646 0.080 Uiso 1 1 calc R . .
C25 C -0.0995(6) 1.0041(4) 0.2283(3) 0.0682(16) Uani 1 1 d . . .
H25A H -0.1680 0.9828 0.1915 0.102 Uiso 1 1 calc R . .
H25B H -0.0006 1.0142 0.2151 0.102 Uiso 1 1 calc R . .
H25C H -0.1416 1.0524 0.2423 0.102 Uiso 1 1 calc R . .
C26 C -0.0197(6) 0.8749(3) 0.2620(3) 0.0604(15) Uani 1 1 d . . .
H26A H -0.0458 0.8341 0.2917 0.072 Uiso 1 1 calc R . .
H26B H -0.0701 0.8617 0.2179 0.072 Uiso 1 1 calc R . .
C27 C 0.1432(6) 0.8735(3) 0.2622(2) 0.0601(15) Uani 1 1 d . . .
H27A H 0.1692 0.9131 0.2315 0.072 Uiso 1 1 calc R . .
H27B H 0.1712 0.8226 0.2460 0.072 Uiso 1 1 calc R . .
C28 C 0.2362(5) 0.8193(3) 0.3670(2) 0.0470(12) Uani 1 1 d . . .
H28A H 0.1342 0.8098 0.3771 0.070 Uiso 1 1 calc R . .
H28B H 0.3057 0.8280 0.4073 0.070 Uiso 1 1 calc R . .
H28C H 0.2700 0.7745 0.3444 0.070 Uiso 1 1 calc R . .
C29 C 0.3914(5) 0.9040(3) 0.3155(3) 0.0597(15) Uani 1 1 d . . .
H29A H 0.4541 0.9133 0.3574 0.090 Uiso 1 1 calc R . .
H29B H 0.3922 0.9499 0.2881 0.090 Uiso 1 1 calc R . .
H29C H 0.4318 0.8600 0.2941 0.090 Uiso 1 1 calc R . .
Zn1A Zn 0.58088(8) 1.33252(3) -0.02676(3) 0.05759(19) Uani 1 1 d . . .
Na1A Na 0.74865(19) 1.41005(10) 0.13728(8) 0.0443(4) Uani 1 1 d . . .
N1A N 0.5651(4) 1.3306(2) 0.07079(16) 0.0390(9) Uani 1 1 d . A .
N2A N 0.9452(4) 1.5102(2) 0.1743(2) 0.0527(11) Uani 1 1 d . A .
N3A N 0.8988(4) 1.3564(2) 0.23558(18) 0.0428(10) Uani 1 1 d . A .
C1A C 0.3167(12) 1.3983(7) 0.0355(5) 0.066(3) Uani 0.601(6) 1 d P A 1
H1A1 H 0.3677 1.4470 0.0289 0.099 Uiso 0.601(6) 1 calc PR A 1
H1A2 H 0.2202 1.4090 0.0507 0.099 Uiso 0.601(6) 1 calc PR A 1
H1A3 H 0.2979 1.3699 -0.0054 0.099 Uiso 0.601(6) 1 calc PR A 1
C2A C 0.4130(5) 1.3518(3) 0.0842(2) 0.0595(15) Uani 1 1 d . . .
H2A H 0.3584 1.3016 0.0850 0.071 Uiso 1 1 calc R A 1
C3A C 0.4218(5) 1.3830(3) 0.1532(2) 0.0461(13) Uani 1 1 d . A .
C4A C 0.4580(5) 1.4580(3) 0.1696(2) 0.0445(12) Uani 1 1 d . A .
H4A H 0.4733 1.4930 0.1362 0.053 Uiso 1 1 calc R . .
C5A C 0.4733(5) 1.4851(3) 0.2325(3) 0.0487(13) Uani 1 1 d . . .
H5A H 0.4999 1.5373 0.2418 0.058 Uiso 1 1 calc R A .
C6A C 0.4496(5) 1.4353(3) 0.2817(3) 0.0514(14) Uani 1 1 d . A .
H6A H 0.4602 1.4530 0.3253 0.062 Uiso 1 1 calc R . .
C7A C 0.4102(5) 1.3597(3) 0.2672(3) 0.0503(14) Uani 1 1 d . . .
H7A H 0.3924 1.3254 0.3007 0.060 Uiso 1 1 calc R A .
C8A C 0.3966(4) 1.3338(3) 0.2035(3) 0.0490(12) Uani 1 1 d . A .
H8A H 0.3697 1.2816 0.1940 0.059 Uiso 1 1 calc R . .
C9A C 0.5945(17) 1.2582(10) 0.1016(8) 0.034(4) Uani 0.601(6) 1 d P A 1
H9A1 H 0.5131 1.2210 0.0862 0.041 Uiso 0.601(6) 1 calc PR A 1
H9A2 H 0.6017 1.2635 0.1492 0.041 Uiso 0.601(6) 1 calc PR A 1
C10A C 0.7610(18) 1.2286(11) 0.0811(8) 0.033(4) Uani 0.601(6) 1 d P A 1
C11A C 0.8504(13) 1.2769(7) 0.0528(6) 0.032(3) Uani 0.601(6) 1 d P A 1
H11A H 0.8198 1.3287 0.0439 0.039 Uiso 0.601(6) 1 calc PR A 1
C12A C 0.9876(10) 1.2508(6) 0.0367(5) 0.043(2) Uani 0.601(6) 1 d P A 1
H12A H 1.0517 1.2840 0.0169 0.052 Uiso 0.601(6) 1 calc PR A 1
C13A C 1.0288(11) 1.1721(8) 0.0512(5) 0.050(3) Uani 0.601(6) 1 d P A 1
H13A H 1.1222 1.1535 0.0408 0.060 Uiso 0.601(6) 1 calc PR A 1
C14A C 0.9359(12) 1.1216(7) 0.0801(5) 0.058(3) Uani 0.601(6) 1 d P A 1
H14A H 0.9627 1.0693 0.0892 0.070 Uiso 0.601(6) 1 calc PR A 1
C15A C 0.8003(10) 1.1537(5) 0.0949(4) 0.037(2) Uiso 0.601(6) 1 d P A 1
H15A H 0.7340 1.1222 0.1151 0.045 Uiso 0.601(6) 1 calc PR A 1
C16A C 0.6473(12) 1.4350(6) -0.0542(5) 0.060(3) Uiso 0.601(6) 1 d P A 1
C17A C 0.7023(12) 1.4904(6) 0.0014(5) 0.071(3) Uiso 0.601(6) 1 d P A 1
H17D H 0.7981 1.4717 0.0252 0.107 Uiso 0.601(6) 1 calc PR A 1
H17E H 0.6266 1.4934 0.0308 0.107 Uiso 0.601(6) 1 calc PR A 1
H17F H 0.7174 1.5418 -0.0162 0.107 Uiso 0.601(6) 1 calc PR A 1
C18A C 0.7690(14) 1.4247(7) -0.0946(7) 0.093(4) Uiso 0.601(6) 1 d P A 1
H18D H 0.7276 1.3995 -0.1354 0.139 Uiso 0.601(6) 1 calc PR A 1
H18E H 0.8496 1.3927 -0.0713 0.139 Uiso 0.601(6) 1 calc PR A 1
H18F H 0.8103 1.4752 -0.1038 0.139 Uiso 0.601(6) 1 calc PR A 1
C19A C 0.5170(16) 1.4808(8) -0.0944(7) 0.121(5) Uiso 0.601(6) 1 d P A 1
H19D H 0.5540 1.5318 -0.1050 0.182 Uiso 0.601(6) 1 calc PR A 1
H19E H 0.4338 1.4869 -0.0690 0.182 Uiso 0.601(6) 1 calc PR A 1
H19F H 0.4809 1.4529 -0.1345 0.182 Uiso 0.601(6) 1 calc PR A 1
C20A C 0.4923(7) 1.2463(4) -0.0848(3) 0.0697(17) Uani 1 1 d . A .
C21A C 0.4219(13) 1.1771(7) -0.0502(5) 0.081(3) Uiso 0.601(6) 1 d P A 1
H21D H 0.3774 1.1398 -0.0827 0.122 Uiso 0.601(6) 1 calc PR A 1
H21E H 0.3433 1.1967 -0.0263 0.122 Uiso 0.601(6) 1 calc PR A 1
H21F H 0.5013 1.1520 -0.0199 0.122 Uiso 0.601(6) 1 calc PR A 1
C22A C 0.3724(15) 1.2743(8) -0.1364(7) 0.103(4) Uiso 0.601(6) 1 d P A 1
H22D H 0.3553 1.2359 -0.1712 0.154 Uiso 0.601(6) 1 calc PR A 1
H22E H 0.4042 1.3231 -0.1538 0.154 Uiso 0.601(6) 1 calc PR A 1
H22F H 0.2786 1.2822 -0.1183 0.154 Uiso 0.601(6) 1 calc PR A 1
C23A C 0.6273(15) 1.2020(8) -0.1125(6) 0.103(4) Uiso 0.601(6) 1 d P A 1
H23D H 0.7003 1.1831 -0.0762 0.154 Uiso 0.601(6) 1 calc PR A 1
H23E H 0.6778 1.2376 -0.1388 0.154 Uiso 0.601(6) 1 calc PR A 1
H23F H 0.5859 1.1584 -0.1392 0.154 Uiso 0.601(6) 1 calc PR A 1
C24A C 0.8550(7) 1.5702(4) 0.2001(4) 0.088(2) Uani 1 1 d . . .
H24D H 0.7894 1.5466 0.2283 0.132 Uiso 1 1 calc R A .
H24E H 0.7928 1.5968 0.1642 0.132 Uiso 1 1 calc R . .
H24F H 0.9226 1.6075 0.2251 0.132 Uiso 1 1 calc R . .
C25A C 1.0369(7) 1.5454(4) 0.1298(3) 0.087(2) Uani 1 1 d . . .
H25D H 1.1143 1.5784 0.1542 0.131 Uiso 1 1 calc R A .
H25E H 0.9721 1.5765 0.0978 0.131 Uiso 1 1 calc R . .
H25F H 1.0860 1.5049 0.1077 0.131 Uiso 1 1 calc R . .
C26A C 1.0483(6) 1.4753(3) 0.2276(3) 0.0628(15) Uani 1 1 d . . .
H26C H 1.0978 1.5171 0.2554 0.075 Uiso 1 1 calc R A .
H26D H 1.1283 1.4472 0.2092 0.075 Uiso 1 1 calc R . .
C27A C 0.9758(6) 1.4211(3) 0.2692(3) 0.0612(15) Uani 1 1 d . A .
H27C H 1.0547 1.4011 0.3035 0.073 Uiso 1 1 calc R . .
H27D H 0.9022 1.4503 0.2907 0.073 Uiso 1 1 calc R . .
C28A C 0.8077(5) 1.3189(4) 0.2800(2) 0.0727(19) Uani 1 1 d . . .
H28D H 0.8745 1.3002 0.3183 0.109 Uiso 1 1 calc R A .
H28E H 0.7523 1.2754 0.2579 0.109 Uiso 1 1 calc R . .
H28F H 0.7358 1.3561 0.2932 0.109 Uiso 1 1 calc R . .
C29A C 1.0058(5) 1.3006(3) 0.2172(2) 0.0514(13) Uani 1 1 d . . .
H29D H 1.0619 1.3235 0.1851 0.077 Uiso 1 1 calc R A .
H29E H 0.9510 1.2550 0.1986 0.077 Uiso 1 1 calc R . .
H29F H 1.0766 1.2855 0.2556 0.077 Uiso 1 1 calc R . .
C21B C 0.2567(17) 1.2557(8) 0.5869(7) 0.058(4) Uiso 0.399(6) 1 d P A 2
H21J H 0.1506 1.2714 0.5834 0.087 Uiso 0.399(6) 1 calc PR A 2
H21K H 0.2959 1.2693 0.5470 0.087 Uiso 0.399(6) 1 calc PR A 2
H21L H 0.3160 1.2821 0.6237 0.087 Uiso 0.399(6) 1 calc PR A 2
C23B C 0.4457(14) 1.1475(8) 0.6065(7) 0.053(4) Uiso 0.399(6) 1 d P A 2
H23J H 0.4990 1.1774 0.6427 0.080 Uiso 0.399(6) 1 calc PR A 2
H23K H 0.4865 1.1603 0.5667 0.080 Uiso 0.399(6) 1 calc PR A 2
H23L H 0.4595 1.0924 0.6157 0.080 Uiso 0.399(6) 1 calc PR A 2
C22B C 0.2122(17) 1.1480(10) 0.6596(7) 0.071(5) Uiso 0.399(6) 1 d P A 2
H22J H 0.2133 1.0919 0.6651 0.107 Uiso 0.399(6) 1 calc PR A 2
H22K H 0.1087 1.1672 0.6582 0.107 Uiso 0.399(6) 1 calc PR A 2
H22L H 0.2778 1.1719 0.6960 0.107 Uiso 0.399(6) 1 calc PR A 2
C17C C 0.8096(17) 1.4698(9) 0.0060(7) 0.065(4) Uiso 0.399(6) 1 d P A 2
H17G H 0.8971 1.4446 0.0312 0.097 Uiso 0.399(6) 1 calc PR A 2
H17H H 0.7320 1.4790 0.0337 0.097 Uiso 0.399(6) 1 calc PR A 2
H17I H 0.8410 1.5191 -0.0107 0.097 Uiso 0.399(6) 1 calc PR A 2
C18C C 0.650(2) 1.4690(10) -0.1016(9) 0.089(6) Uiso 0.399(6) 1 d P A 2
H18G H 0.7159 1.5062 -0.1189 0.133 Uiso 0.399(6) 1 calc PR A 2
H18H H 0.5737 1.4966 -0.0812 0.133 Uiso 0.399(6) 1 calc PR A 2
H18I H 0.5994 1.4368 -0.1369 0.133 Uiso 0.399(6) 1 calc PR A 2
C19C C 0.8659(17) 1.3867(10) -0.0843(7) 0.070(5) Uiso 0.399(6) 1 d P A 2
H19G H 0.8212 1.3565 -0.1220 0.105 Uiso 0.399(6) 1 calc PR A 2
H19H H 0.9321 1.3535 -0.0544 0.105 Uiso 0.399(6) 1 calc PR A 2
H19I H 0.9250 1.4293 -0.0985 0.105 Uiso 0.399(6) 1 calc PR A 2
C16C C 0.7447(18) 1.4178(9) -0.0510(8) 0.063(4) Uiso 0.399(6) 1 d P A 2
C13D C 0.982(3) 1.1347(15) 0.0513(11) 0.080(9) Uiso 0.399(6) 1 d P A 2
H13D H 1.0649 1.1053 0.0413 0.096 Uiso 0.399(6) 1 calc PR A 2
C12D C 0.987(2) 1.2119(13) 0.0421(10) 0.052(6) Uiso 0.399(6) 1 d P A 2
H12D H 1.0696 1.2374 0.0273 0.062 Uiso 0.399(6) 1 calc PR A 2
C15D C 0.7448(17) 1.1339(9) 0.0884(7) 0.056(4) Uiso 0.399(6) 1 d P A 2
H15D H 0.6670 1.1064 0.1050 0.067 Uiso 0.399(6) 1 calc PR A 2
C14D C 0.867(2) 1.0955(14) 0.0738(10) 0.093(9) Uiso 0.399(6) 1 d P A 2
H14D H 0.8738 1.0412 0.0791 0.111 Uiso 0.399(6) 1 calc PR A 2
C11D C 0.858(3) 1.2506(11) 0.0565(11) 0.045(7) Uiso 0.399(6) 1 d P A 2
H11D H 0.8549 1.3049 0.0508 0.054 Uiso 0.399(6) 1 calc PR A 2
C21E C 0.333(2) 1.2260(12) -0.0569(9) 0.103(6) Uiso 0.399(6) 1 d P A 2
H21G H 0.2983 1.1744 -0.0714 0.154 Uiso 0.399(6) 1 calc PR A 2
H21H H 0.2555 1.2640 -0.0733 0.154 Uiso 0.399(6) 1 calc PR A 2
H21I H 0.3503 1.2276 -0.0094 0.154 Uiso 0.399(6) 1 calc PR A 2
C23E C 0.562(2) 1.1807(13) -0.0839(11) 0.116(7) Uiso 0.399(6) 1 d P A 2
H23G H 0.5141 1.1487 -0.1200 0.174 Uiso 0.399(6) 1 calc PR A 2
H23H H 0.5559 1.1544 -0.0428 0.174 Uiso 0.399(6) 1 calc PR A 2
H23I H 0.6681 1.1894 -0.0883 0.174 Uiso 0.399(6) 1 calc PR A 2
C22E C 0.443(2) 1.2777(10) -0.1529(8) 0.071(5) Uiso 0.399(6) 1 d P A 2
H22G H 0.5332 1.2912 -0.1724 0.107 Uiso 0.399(6) 1 calc PR A 2
H22H H 0.3809 1.3237 -0.1507 0.107 Uiso 0.399(6) 1 calc PR A 2
H22I H 0.3850 1.2384 -0.1794 0.107 Uiso 0.399(6) 1 calc PR A 2
C1D C 0.376(2) 1.4283(10) 0.0327(10) 0.063(6) Uiso 0.399(6) 1 d P A 2
H1D1 H 0.3519 1.4094 -0.0119 0.094 Uiso 0.399(6) 1 calc PR A 2
H1D2 H 0.4658 1.4616 0.0361 0.094 Uiso 0.399(6) 1 calc PR A 2
H1D3 H 0.2907 1.4577 0.0442 0.094 Uiso 0.399(6) 1 calc PR A 2
C10D C 0.732(3) 1.2152(16) 0.0791(14) 0.025(7) Uiso 0.399(6) 1 d P A 2
C9D C 0.622(3) 1.2517(16) 0.0955(12) 0.026(6) Uiso 0.399(6) 1 d P A 2
H9D1 H 0.6442 1.2566 0.1432 0.032 Uiso 0.399(6) 1 calc PR A 2
H9D2 H 0.5341 1.2167 0.0865 0.032 Uiso 0.399(6) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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'
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
_geom_angle_publ_flag
C16 Zn1 C20 127.53(17) . . ?
C16 Zn1 N1 114.73(15) . . ?
C20 Zn1 N1 117.61(15) . . ?
N1 Na1 N3 123.24(13) . . ?
N1 Na1 N2 156.05(14) . . ?
N3 Na1 N2 76.30(13) . . ?
C2 N1 C9 108.7(3) . . ?
C2 N1 Zn1 108.5(2) . . ?
C9 N1 Zn1 111.4(2) . . ?
C2 N1 Na1 115.6(2) . . ?
C9 N1 Na1 98.9(2) . . ?
Zn1 N1 Na1 113.34(14) . . ?
C25 N2 C24 109.5(4) . . ?
C25 N2 C26 111.2(4) . . ?
C24 N2 C26 107.9(4) . . ?
C25 N2 Na1 110.2(3) . . ?
C24 N2 Na1 114.6(3) . . ?
C26 N2 Na1 103.4(3) . . ?
C28 N3 C27 111.0(4) . . ?
C28 N3 C29 108.4(4) . . ?
C27 N3 C29 108.2(4) . . ?
C28 N3 Na1 111.0(3) . . ?
C27 N3 Na1 105.0(3) . . ?
C29 N3 Na1 113.1(3) . . ?
N1 C2 C3 112.3(3) . . ?
N1 C2 C1 110.2(3) . . ?
C3 C2 C1 111.7(4) . . ?
C4 C3 C8 117.8(5) . . ?
C4 C3 C2 121.9(4) . . ?
C8 C3 C2 120.3(4) . . ?
C3 C4 C5 120.0(5) . . ?
C6 C5 C4 118.4(5) . . ?
C7 C6 C5 122.1(5) . . ?
C6 C7 C8 119.0(6) . . ?
C7 C8 C3 122.8(6) . . ?
N1 C9 C10 114.9(3) . . ?
C15 C10 C11 116.7(4) . . ?
C15 C10 C9 119.1(4) . . ?
C11 C10 C9 124.2(4) . . ?
C12 C11 C10 121.3(4) . . ?
C13 C12 C11 120.9(4) . . ?
C12 C13 C14 118.7(4) . . ?
C13 C14 C15 120.7(4) . . ?
C14 C15 C10 121.7(4) . . ?
C18 C16 C19 108.6(4) . . ?
C18 C16 C17 106.6(4) . . ?
C19 C16 C17 107.9(4) . . ?
C18 C16 Zn1 106.9(3) . . ?
C19 C16 Zn1 111.9(3) . . ?
C17 C16 Zn1 114.7(3) . . ?
C21 C20 C23 108.3(7) . . ?
C21 C20 C22 108.8(6) . . ?
C23 C20 C22 106.5(6) . . ?
C22B C20 C21B 109.0(9) . . ?
C22B C20 C23B 107.3(8) . . ?
C21B C20 C23B 106.5(8) . . ?
C21 C20 Zn1 115.0(4) . . ?
C22B C20 Zn1 110.5(7) . . ?
C23 C20 Zn1 108.5(4) . . ?
C22 C20 Zn1 109.5(4) . . ?
C21B C20 Zn1 109.2(6) . . ?
C23B C20 Zn1 114.2(5) . . ?
C27 C26 N2 115.6(4) . . ?
C26 C27 N3 114.8(4) . . ?
C16A Zn1A C20A 126.9(3) . . ?
C16A Zn1A N1A 111.5(3) . . ?
C20A Zn1A N1A 120.3(2) . . ?
C20A Zn1A C16C 125.4(5) . . ?
N1A Zn1A C16C 112.6(4) . . ?
N1A Na1A N3A 120.17(15) . . ?
N1A Na1A N2A 162.97(15) . . ?
N3A Na1A N2A 74.61(14) . . ?
C9A N1A C2A 104.5(7) . . ?
C2A N1A C9D 115.6(9) . . ?
C9A N1A Zn1A 115.3(7) . . ?
C2A N1A Zn1A 112.5(3) . . ?
C9D N1A Zn1A 106.3(9) . . ?
C9A N1A Na1A 100.4(7) . . ?
C2A N1A Na1A 108.3(3) . . ?
C9D N1A Na1A 98.8(10) . . ?
Zn1A N1A Na1A 114.67(16) . . ?
C25A N2A C26A 107.8(4) . . ?
C25A N2A C24A 109.1(5) . . ?
C26A N2A C24A 109.4(5) . . ?
C25A N2A Na1A 121.8(4) . . ?
C26A N2A Na1A 106.3(3) . . ?
C24A N2A Na1A 101.9(3) . . ?
C27A N3A C29A 111.2(4) . . ?
C27A N3A C28A 107.9(4) . . ?
C29A N3A C28A 108.6(4) . . ?
C27A N3A Na1A 105.8(3) . . ?
C29A N3A Na1A 109.3(3) . . ?
C28A N3A Na1A 114.0(3) . . ?
C1A C2A N1A 117.9(6) . . ?
C1A C2A C3A 113.5(6) . . ?
N1A C2A C3A 110.3(4) . . ?
N1A C2A C1D 99.8(8) . . ?
C3A C2A C1D 107.3(8) . . ?
C4A C3A C8A 116.8(5) . . ?
C4A C3A C2A 123.2(5) . . ?
C8A C3A C2A 120.0(5) . . ?
C3A C4A C5A 123.1(5) . . ?
C4A C5A C6A 119.3(5) . . ?
C7A C6A C5A 119.5(5) . . ?
C6A C7A C8A 120.0(5) . . ?
C7A C8A C3A 121.3(5) . . ?
N1A C9A C10A 105.4(11) . . ?
C11A C10A C15A 122.1(14) . . ?
C11A C10A C9A 121.5(13) . . ?
C15A C10A C9A 116.4(13) . . ?
C10A C11A C12A 120.1(13) . . ?
C11A C12A C13A 117.8(10) . . ?
C14A C13A C12A 122.3(8) . . ?
C13A C14A C15A 115.5(9) . . ?
C10A C15A C14A 122.2(11) . . ?
C18A C16A C17A 109.0(9) . . ?
C18A C16A C19A 108.1(10) . . ?
C17A C16A C19A 102.6(9) . . ?
C18A C16A Zn1A 109.4(8) . . ?
C17A C16A Zn1A 114.8(7) . . ?
C19A C16A Zn1A 112.5(8) . . ?
C23E C20A C22E 113.4(13) . . ?
C22A C20A C21A 106.7(8) . . ?
C22A C20A C23A 113.3(8) . . ?
C21A C20A C23A 99.9(8) . . ?
C23E C20A C21E 104.2(13) . . ?
C22E C20A C21E 105.2(10) . . ?
C23E C20A Zn1A 119.9(11) . . ?
C22A C20A Zn1A 111.8(7) . . ?
C22E C20A Zn1A 109.2(7) . . ?
C21A C20A Zn1A 115.9(5) . . ?
C23A C20A Zn1A 108.8(6) . . ?
C21E C20A Zn1A 103.2(7) . . ?
N2A C26A C27A 115.1(4) . . ?
N3A C27A C26A 115.2(4) . . ?
C19C C16C C18C 105.0(14) . . ?
C19C C16C C17C 111.1(13) . . ?
C18C C16C C17C 107.4(13) . . ?
C19C C16C Zn1A 115.1(10) . . ?
C18C C16C Zn1A 103.3(11) . . ?
C17C C16C Zn1A 113.9(11) . . ?
C12D C13D C14D 126(2) . . ?
C13D C12D C11D 113.3(19) . . ?
C14D C15D C10D 120.5(18) . . ?
C15D C14D C13D 120(2) . . ?
C12D C11D C10D 126(2) . . ?
C9D C10D C11D 124(2) . . ?
C9D C10D C15D 121(2) . . ?
C11D C10D C15D 115(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C16 2.038(4) . ?
Zn1 C20 2.043(4) . ?
Zn1 N1 2.068(3) . ?
Na1 N1 2.374(4) . ?
Na1 N3 2.428(4) . ?
Na1 N2 2.497(4) . ?
N1 C2 1.468(5) . ?
N1 C9 1.474(5) . ?
N2 C25 1.454(6) . ?
N2 C24 1.456(6) . ?
N2 C26 1.487(6) . ?
N3 C28 1.459(5) . ?
N3 C27 1.469(6) . ?
N3 C29 1.481(6) . ?
C1 C2 1.521(5) . ?
C2 C3 1.514(6) . ?
C3 C4 1.386(6) . ?
C3 C8 1.402(6) . ?
C4 C5 1.416(7) . ?
C5 C6 1.397(8) . ?
C6 C7 1.346(8) . ?
C7 C8 1.362(7) . ?
C9 C10 1.497(6) . ?
C10 C15 1.394(5) . ?
C10 C11 1.394(6) . ?
C11 C12 1.382(6) . ?
C12 C13 1.374(6) . ?
C13 C14 1.377(6) . ?
C14 C15 1.378(6) . ?
C16 C18 1.533(6) . ?
C16 C19 1.534(6) . ?
C16 C17 1.541(6) . ?
C20 C21 1.495(9) . ?
C20 C22B 1.502(15) . ?
C20 C23 1.510(9) . ?
C20 C22 1.525(9) . ?
C20 C21B 1.538(14) . ?
C20 C23B 1.605(13) . ?
C26 C27 1.456(7) . ?
Zn1A C16A 1.986(10) . ?
Zn1A C20A 2.012(6) . ?
Zn1A N1A 2.062(3) . ?
Zn1A C16C 2.193(16) . ?
Na1A N1A 2.418(4) . ?
Na1A N3A 2.462(4) . ?
Na1A N2A 2.511(5) . ?
Na1A C4A 2.902(5) . ?
N1A C9A 1.417(17) . ?
N1A C2A 1.475(6) . ?
N1A C9D 1.52(3) . ?
N2A C25A 1.460(7) . ?
N2A C26A 1.466(6) . ?
N2A C24A 1.467(7) . ?
N3A C27A 1.443(6) . ?
N3A C29A 1.453(5) . ?
N3A C28A 1.472(6) . ?
C1A C2A 1.472(10) . ?
C2A C3A 1.529(7) . ?
C3A C4A 1.372(7) . ?
C3A C8A 1.397(7) . ?
C4A C5A 1.380(6) . ?
C5A C6A 1.384(7) . ?
C6A C7A 1.380(7) . ?
C7A C8A 1.392(7) . ?
C9A C10A 1.69(2) . ?
C10A C11A 1.35(2) . ?
C10A C15A 1.367(19) . ?
C11A C12A 1.395(15) . ?
C12A C13A 1.435(15) . ?
C13A C14A 1.404(18) . ?
C14A C15A 1.410(13) . ?
C16A C18A 1.482(16) . ?
C16A C17A 1.532(13) . ?
C16A C19A 1.550(16) . ?
C20A C23E 1.30(2) . ?
C20A C22A 1.484(13) . ?
C20A C22E 1.524(16) . ?
C20A C21A 1.580(12) . ?
C20A C23A 1.608(14) . ?
C20A C21E 1.656(18) . ?
C26A C27A 1.490(7) . ?
C17C C16C 1.54(2) . ?
C18C C16C 1.54(2) . ?
C19C C16C 1.47(2) . ?
C13D C12D 1.35(3) . ?
C13D C14D 1.37(3) . ?
C12D C11D 1.40(3) . ?
C15D C14D 1.36(3) . ?
C15D C10D 1.43(3) . ?
C11D C10D 1.43(3) . ?
C10D C9D 1.26(3) . ?
