#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:04:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179878 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017423.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_7017423
loop_
_publ_author_name
'Garden, Jennifer A.'
'Kennedy, Alan R.'
'Mulvey, Robert E.'
'Robertson, Stuart D.'
_publ_section_title
;
 Neutral zinc, lower-order zincate and higher-order zincate derivatives of
 pyrrole: synthesis and structural characterisation of zinc complexes with
 one, two, three or four pyrrolyl ligands.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11945
_journal_page_last               11954
_journal_paper_doi               10.1039/c1dt11430a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H36 N3 Na O3 Zn'
_chemical_formula_sum            'C24 H36 N3 Na O3 Zn'
_chemical_formula_weight         502.92
_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                94.178(2)
_cell_angle_beta                 104.038(2)
_cell_angle_gamma                95.994(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3429(2)
_cell_length_b                   11.0909(3)
_cell_length_c                   14.1002(3)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.1203
_cell_measurement_theta_min      3.2484
_cell_volume                     1252.28(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14316
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0364
_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)+(0.0336P)²+0.2404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                5404
_reflns_number_total             6611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11430a.txt
_cod_data_source_block           srjg1102
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017423
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 -0.15580(2) 0.639457(19) 0.232632(13) 0.02016(7) Uani 1 1 d .
Na1 Na 0.45930(8) 0.73424(7) 0.38693(5) 0.02393(16) Uani 1 1 d .
O1 O -0.11792(14) 0.45940(11) 0.18553(8) 0.0223(3) Uani 1 1 d .
C1 C -0.2440(2) 0.35620(18) 0.17970(14) 0.0291(4) Uani 1 1 d .
H1A H -0.3564 0.3825 0.1658 0.035 Uiso 1 1 calc R
H1B H -0.2240 0.3184 0.2423 0.035 Uiso 1 1 calc R
C2 C -0.2290(3) 0.26676(19) 0.09646(14) 0.0325(4) Uani 1 1 d .
H2A H -0.1505 0.2082 0.1208 0.039 Uiso 1 1 calc R
H2B H -0.3386 0.2212 0.0620 0.039 Uiso 1 1 calc R
C3 C -0.1627(2) 0.34940(18) 0.03019(13) 0.0282(4) Uani 1 1 d .
H3A H -0.1059 0.3045 -0.0125 0.034 Uiso 1 1 calc R
H3B H -0.2527 0.3881 -0.0112 0.034 Uiso 1 1 calc R
C4 C -0.0419(2) 0.44180(19) 0.10361(13) 0.0293(4) Uani 1 1 d .
H4A H 0.0670 0.4112 0.1255 0.035 Uiso 1 1 calc R
H4B H -0.0249 0.5193 0.0746 0.035 Uiso 1 1 calc R
N2 N -0.35420(17) 0.59139(14) 0.27977(10) 0.0215(3) Uani 1 1 d .
C5 C -0.3559(2) 0.53630(17) 0.36347(12) 0.0225(4) Uani 1 1 d .
H5A H -0.2600 0.5306 0.4147 0.027 Uiso 1 1 calc R
C6 C -0.5161(2) 0.49031(18) 0.36303(14) 0.0289(4) Uani 1 1 d .
H6A H -0.5502 0.4485 0.4127 0.035 Uiso 1 1 calc R
C7 C -0.6192(2) 0.5176(2) 0.27422(14) 0.0325(5) Uani 1 1 d .
H7A H -0.7367 0.4980 0.2523 0.039 Uiso 1 1 calc R
C8 C -0.5168(2) 0.57795(19) 0.22559(13) 0.0279(4) Uani 1 1 d .
H8A H -0.5534 0.6065 0.1630 0.033 Uiso 1 1 calc R
N3 N -0.18862(18) 0.71847(14) 0.11143(10) 0.0230(3) Uani 1 1 d .
C9 C -0.3004(2) 0.67483(18) 0.02406(12) 0.0257(4) Uani 1 1 d .
H9A H -0.3754 0.6018 0.0141 0.031 Uiso 1 1 calc R
C10 C -0.2890(2) 0.75151(19) -0.04703(13) 0.0281(4) Uani 1 1 d .
H10A H -0.3527 0.7414 -0.1134 0.034 Uiso 1 1 calc R
C11 C -0.1647(2) 0.8475(2) -0.00219(13) 0.0295(4) Uani 1 1 d .
H11A H -0.1277 0.9154 -0.0322 0.035 Uiso 1 1 calc R
C12 C -0.1068(2) 0.82423(18) 0.09398(13) 0.0258(4) Uani 1 1 d .
H12A H -0.0216 0.8749 0.1416 0.031 Uiso 1 1 calc R
N4 N 0.03988(17) 0.69894(14) 0.34067(10) 0.0202(3) Uani 1 1 d .
C13 C 0.1042(2) 0.63655(17) 0.41878(12) 0.0226(4) Uani 1 1 d .
H13A H 0.0753 0.5521 0.4222 0.027 Uiso 1 1 calc R
C14 C 0.2167(2) 0.71338(18) 0.49162(12) 0.0237(4) Uani 1 1 d .
H14A H 0.2780 0.6922 0.5528 0.028 Uiso 1 1 calc R
C15 C 0.2227(2) 0.83003(18) 0.45718(12) 0.0237(4) Uani 1 1 d .
H15A H 0.2885 0.9028 0.4906 0.028 Uiso 1 1 calc R
C16 C 0.1135(2) 0.81664(17) 0.36523(13) 0.0229(4) Uani 1 1 d .
H16A H 0.0924 0.8807 0.3245 0.027 Uiso 1 1 calc R
O9 O 0.66832(15) 0.81406(14) 0.52567(9) 0.0311(3) Uani 1 1 d .
C33 C 0.6528(2) 0.84665(19) 0.62363(12) 0.0280(4) Uani 1 1 d .
H33A H 0.5570 0.7957 0.6364 0.034 Uiso 1 1 calc R
H33B H 0.6351 0.9333 0.6317 0.034 Uiso 1 1 calc R
C34 C 0.8142(2) 0.8250(2) 0.69424(14) 0.0341(5) Uani 1 1 d .
H34A H 0.7926 0.7654 0.7400 0.041 Uiso 1 1 calc R
H34B H 0.8727 0.9020 0.7329 0.041 Uiso 1 1 calc R
C35 C 0.9161(3) 0.7751(2) 0.62755(15) 0.0412(5) Uani 1 1 d .
H35A H 1.0356 0.8072 0.6522 0.049 Uiso 1 1 calc R
H35B H 0.9041 0.6849 0.6223 0.049 Uiso 1 1 calc R
C36 C 0.8432(2) 0.8195(2) 0.53158(14) 0.0324(5) Uani 1 1 d .
H36A H 0.8923 0.9041 0.5291 0.039 Uiso 1 1 calc R
H36B H 0.8629 0.7668 0.4768 0.039 Uiso 1 1 calc R
O10 O 0.49906(15) 0.88527(13) 0.28879(9) 0.0278(3) Uani 1 1 d .
C37 C 0.6655(2) 0.9397(2) 0.29401(13) 0.0308(4) Uani 1 1 d .
H37A H 0.7377 0.8761 0.2867 0.037 Uiso 1 1 calc R
H37B H 0.7138 0.9893 0.3578 0.037 Uiso 1 1 calc R
C38 C 0.6503(3) 1.0187(2) 0.21079(15) 0.0384(5) Uani 1 1 d .
H38A H 0.7542 1.0285 0.1884 0.046 Uiso 1 1 calc R
H38B H 0.6220 1.1000 0.2296 0.046 Uiso 1 1 calc R
C39 C 0.5084(3) 0.9456(2) 0.13271(14) 0.0387(5) Uani 1 1 d .
H39A H 0.4529 0.9982 0.0843 0.046 Uiso 1 1 calc R
H39B H 0.5479 0.8786 0.0978 0.046 Uiso 1 1 calc R
C40 C 0.3936(2) 0.8970(2) 0.19308(13) 0.0323(4) Uani 1 1 d .
H40A H 0.3119 0.9541 0.1985 0.039 Uiso 1 1 calc R
H40B H 0.3323 0.8169 0.1623 0.039 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N3 Zn1 N4 118.76(6) . .
N3 Zn1 N2 117.39(6) . .
N4 Zn1 N2 112.27(6) . .
N3 Zn1 O1 102.56(6) . .
N4 Zn1 O1 105.15(5) . .
N2 Zn1 O1 96.48(5) . .
O10 Na1 O9 97.55(6) . .
O10 Na1 C15 96.44(6) . .
O9 Na1 C15 92.50(5) . .
O10 Na1 C7 108.61(6) . 1_655
O9 Na1 C7 134.90(6) . 1_655
C15 Na1 C7 119.27(6) . 1_655
O10 Na1 C6 130.41(6) . 1_655
O9 Na1 C6 106.13(6) . 1_655
C15 Na1 C6 124.61(6) . 1_655
C7 Na1 C6 29.99(6) 1_655 1_655
O10 Na1 C14 125.86(6) . .
O9 Na1 C14 93.05(5) . .
C15 Na1 C14 29.92(6) . .
C7 Na1 C14 99.95(6) 1_655 .
C6 Na1 C14 96.09(6) 1_655 .
O10 Na1 C8 83.89(6) . 1_655
O9 Na1 C8 128.45(5) . 1_655
C15 Na1 C8 138.80(6) . 1_655
C7 Na1 C8 28.64(6) 1_655 1_655
C6 Na1 C8 47.30(6) 1_655 1_655
C14 Na1 C8 127.43(6) . 1_655
O10 Na1 C5 112.77(5) . 1_655
O9 Na1 C5 89.16(5) . 1_655
C15 Na1 C5 150.26(6) . 1_655
C7 Na1 C5 47.18(5) 1_655 1_655
C6 Na1 C5 28.43(5) 1_655 1_655
C14 Na1 C5 120.34(6) . 1_655
C8 Na1 C5 45.38(5) 1_655 1_655
O10 Na1 N2 86.54(5) . 1_655
O9 Na1 N2 100.82(5) . 1_655
C15 Na1 N2 165.87(6) . 1_655
C7 Na1 N2 47.10(5) 1_655 1_655
C6 Na1 N2 46.95(5) 1_655 1_655
C14 Na1 N2 142.80(6) . 1_655
C8 Na1 N2 27.62(4) 1_655 1_655
C5 Na1 N2 27.43(4) 1_655 1_655
O10 Na1 C16 84.66(5) . .
O9 Na1 C16 117.80(5) . .
C15 Na1 C16 26.70(5) . .
C7 Na1 C16 101.03(6) 1_655 .
C6 Na1 C16 118.86(6) 1_655 .
C14 Na1 C16 44.56(5) . .
C8 Na1 C16 113.65(5) 1_655 .
C5 Na1 C16 146.48(6) 1_655 .
N2 Na1 C16 141.16(5) 1_655 .
C1 O1 C4 108.53(13) . .
C1 O1 Zn1 120.88(10) . .
C4 O1 Zn1 118.99(11) . .
O1 C1 C2 105.92(15) . .
O1 C1 H1A 110.6 . .
C2 C1 H1A 110.6 . .
O1 C1 H1B 110.6 . .
C2 C1 H1B 110.6 . .
H1A C1 H1B 108.7 . .
C3 C2 C1 102.54(16) . .
C3 C2 H2A 111.3 . .
C1 C2 H2A 111.3 . .
C3 C2 H2B 111.3 . .
C1 C2 H2B 111.3 . .
H2A C2 H2B 109.2 . .
C4 C3 C2 101.76(15) . .
C4 C3 H3A 111.4 . .
C2 C3 H3A 111.4 . .
C4 C3 H3B 111.4 . .
C2 C3 H3B 111.4 . .
H3A C3 H3B 109.3 . .
O1 C4 C3 105.36(14) . .
O1 C4 H4A 110.7 . .
C3 C4 H4A 110.7 . .
O1 C4 H4B 110.7 . .
C3 C4 H4B 110.7 . .
H4A C4 H4B 108.8 . .
C5 N2 C8 105.82(15) . .
C5 N2 Zn1 125.88(11) . .
C8 N2 Zn1 126.50(12) . .
C5 N2 Na1 73.70(9) . 1_455
C8 N2 Na1 72.06(9) . 1_455
Zn1 N2 Na1 130.94(7) . 1_455
N2 C5 C6 110.58(16) . .
N2 C5 Na1 78.87(10) . 1_455
C6 C5 Na1 71.01(11) . 1_455
N2 C5 H5A 124.7 . .
C6 C5 H5A 124.7 . .
Na1 C5 H5A 117.1 1_455 .
C5 C6 C7 106.31(17) . .
C5 C6 Na1 80.56(12) . 1_455
C7 C6 Na1 73.90(12) . 1_455
C5 C6 H6A 126.8 . .
C7 C6 H6A 126.8 . .
Na1 C6 H6A 111.6 1_455 .
C8 C7 C6 106.61(16) . .
C8 C7 Na1 80.07(12) . 1_455
C6 C7 Na1 76.11(11) . 1_455
C8 C7 H7A 126.7 . .
C6 C7 H7A 126.7 . .
Na1 C7 H7A 110.2 1_455 .
C7 C8 N2 110.67(16) . .
C7 C8 Na1 71.29(11) . 1_455
N2 C8 Na1 80.32(10) . 1_455
C7 C8 H8A 124.7 . .
N2 C8 H8A 124.7 . .
Na1 C8 H8A 115.5 1_455 .
C12 N3 C9 105.75(15) . .
C12 N3 Zn1 128.65(12) . .
C9 N3 Zn1 125.59(13) . .
N3 C9 C10 110.61(17) . .
N3 C9 H9A 124.7 . .
C10 C9 H9A 124.7 . .
C9 C10 C11 106.41(16) . .
C9 C10 H10A 126.8 . .
C11 C10 H10A 126.8 . .
C12 C11 C10 106.53(17) . .
C12 C11 H11A 126.7 . .
C10 C11 H11A 126.7 . .
N3 C12 C11 110.70(17) . .
N3 C12 H12A 124.7 . .
C11 C12 H12A 124.7 . .
C16 N4 C13 106.03(14) . .
C16 N4 Zn1 126.74(12) . .
C13 N4 Zn1 125.66(12) . .
N4 C13 C14 110.57(17) . .
N4 C13 H13A 124.7 . .
C14 C13 H13A 124.7 . .
C13 C14 C15 106.41(15) . .
C13 C14 Na1 94.24(11) . .
C15 C14 Na1 71.53(10) . .
C13 C14 H14A 126.8 . .
C15 C14 H14A 126.8 . .
Na1 C14 H14A 101.7 . .
C16 C15 C14 106.09(16) . .
C16 C15 Na1 92.09(11) . .
C14 C15 Na1 78.56(10) . .
C16 C15 H15A 127.0 . .
C14 C15 H15A 127.0 . .
Na1 C15 H15A 97.7 . .
N4 C16 C15 110.90(16) . .
N4 C16 Na1 90.78(10) . .
C15 C16 Na1 61.21(9) . .
N4 C16 H16A 124.6 . .
C15 C16 H16A 124.6 . .
Na1 C16 H16A 114.4 . .
C36 O9 C33 106.87(13) . .
C36 O9 Na1 124.08(10) . .
C33 O9 Na1 128.26(10) . .
O9 C33 C34 106.90(14) . .
O9 C33 H33A 110.3 . .
C34 C33 H33A 110.3 . .
O9 C33 H33B 110.3 . .
C34 C33 H33B 110.3 . .
H33A C33 H33B 108.6 . .
C33 C34 C35 104.14(15) . .
C33 C34 H34A 110.9 . .
C35 C34 H34A 110.9 . .
C33 C34 H34B 110.9 . .
C35 C34 H34B 110.9 . .
H34A C34 H34B 108.9 . .
C36 C35 C34 103.37(17) . .
C36 C35 H35A 111.1 . .
C34 C35 H35A 111.1 . .
C36 C35 H35B 111.1 . .
C34 C35 H35B 111.1 . .
H35A C35 H35B 109.1 . .
O9 C36 C35 104.88(16) . .
O9 C36 H36A 110.8 . .
C35 C36 H36A 110.8 . .
O9 C36 H36B 110.8 . .
C35 C36 H36B 110.8 . .
H36A C36 H36B 108.8 . .
C37 O10 C40 109.03(14) . .
C37 O10 Na1 119.34(11) . .
C40 O10 Na1 125.68(12) . .
O10 C37 C38 105.89(16) . .
O10 C37 H37A 110.6 . .
C38 C37 H37A 110.6 . .
O10 C37 H37B 110.6 . .
C38 C37 H37B 110.6 . .
H37A C37 H37B 108.7 . .
C37 C38 C39 101.62(17) . .
C37 C38 H38A 111.4 . .
C39 C38 H38A 111.4 . .
C37 C38 H38B 111.4 . .
C39 C38 H38B 111.4 . .
H38A C38 H38B 109.3 . .
C40 C39 C38 102.11(15) . .
C40 C39 H39A 111.3 . .
C38 C39 H39A 111.3 . .
C40 C39 H39B 111.3 . .
C38 C39 H39B 111.3 . .
H39A C39 H39B 109.2 . .
O10 C40 C39 106.10(15) . .
O10 C40 H40A 110.5 . .
C39 C40 H40A 110.5 . .
O10 C40 H40B 110.5 . .
C39 C40 H40B 110.5 . .
H40A C40 H40B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.9506(14) .
Zn1 N4 1.9604(14) .
Zn1 N2 1.9664(14) .
Zn1 O1 2.1376(12) .
Na1 O10 2.2967(15) .
Na1 O9 2.3285(14) .
Na1 C15 2.6908(18) .
Na1 C7 2.709(2) 1_655
Na1 C6 2.737(2) 1_655
Na1 C14 2.7806(18) .
Na1 C8 2.8172(19) 1_655
Na1 C5 2.8554(19) 1_655
Na1 N2 2.9191(15) 1_655
Na1 C16 3.0681(19) .
O1 C1 1.455(2) .
O1 C4 1.457(2) .
C1 C2 1.518(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.513(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.504(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N2 C5 1.370(2) .
N2 C8 1.373(2) .
N2 Na1 2.9191(15) 1_455
C5 C6 1.378(3) .
C5 Na1 2.8554(19) 1_455
C5 H5A 0.9500 .
C6 C7 1.410(3) .
C6 Na1 2.737(2) 1_455
C6 H6A 0.9500 .
C7 C8 1.371(3) .
C7 Na1 2.709(2) 1_455
C7 H7A 0.9500 .
C8 Na1 2.8172(19) 1_455
C8 H8A 0.9500 .
N3 C12 1.363(2) .
N3 C9 1.372(2) .
C9 C10 1.375(3) .
C9 H9A 0.9500 .
C10 C11 1.400(3) .
C10 H10A 0.9500 .
C11 C12 1.378(2) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
N4 C16 1.366(2) .
N4 C13 1.372(2) .
C13 C14 1.378(2) .
C13 H13A 0.9500 .
C14 C15 1.415(3) .
C14 H14A 0.9500 .
C15 C16 1.380(2) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
O9 C36 1.436(2) .
O9 C33 1.442(2) .
C33 C34 1.521(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.524(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.485(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
O10 C37 1.438(2) .
O10 C40 1.444(2) .
C37 C38 1.504(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.519(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.512(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Zn1 O1 C1 -108.98(12) . .
N4 Zn1 O1 C1 126.20(12) . .
N2 Zn1 O1 C1 10.99(12) . .
N3 Zn1 O1 C4 30.02(12) . .
N4 Zn1 O1 C4 -94.80(12) . .
N2 Zn1 O1 C4 150.00(12) . .
C4 O1 C1 C2 6.1(2) . .
Zn1 O1 C1 C2 148.90(12) . .
O1 C1 C2 C3 -28.4(2) . .
C1 C2 C3 C4 38.90(19) . .
C1 O1 C4 C3 18.9(2) . .
Zn1 O1 C4 C3 -124.70(14) . .
C2 C3 C4 O1 -36.0(2) . .
N3 Zn1 N2 C5 -179.28(14) . .
N4 Zn1 N2 C5 -36.37(16) . .
O1 Zn1 N2 C5 72.94(15) . .
N3 Zn1 N2 C8 18.18(18) . .
N4 Zn1 N2 C8 161.10(15) . .
O1 Zn1 N2 C8 -89.59(16) . .
N3 Zn1 N2 Na1 -79.55(9) . 1_455
N4 Zn1 N2 Na1 63.36(10) . 1_455
O1 Zn1 N2 Na1 172.67(7) . 1_455
C8 N2 C5 C6 -0.7(2) . .
Zn1 N2 C5 C6 -166.21(13) . .
Na1 N2 C5 C6 64.65(14) 1_455 .
C8 N2 C5 Na1 -65.39(12) . 1_455
Zn1 N2 C5 Na1 129.14(12) . 1_455
N2 C5 C6 C7 0.3(2) . .
Na1 C5 C6 C7 70.03(14) 1_455 .
N2 C5 C6 Na1 -69.68(13) . 1_455
C5 C6 C7 C8 0.2(2) . .
Na1 C6 C7 C8 74.98(15) 1_455 .
C5 C6 C7 Na1 -74.79(13) . 1_455
C6 C7 C8 N2 -0.7(2) . .
Na1 C7 C8 N2 71.49(14) 1_455 .
C6 C7 C8 Na1 -72.15(13) . 1_455
C5 N2 C8 C7 0.9(2) . .
Zn1 N2 C8 C7 166.22(13) . .
Na1 N2 C8 C7 -65.66(14) 1_455 .
C5 N2 C8 Na1 66.52(12) . 1_455
Zn1 N2 C8 Na1 -128.12(12) . 1_455
N4 Zn1 N3 C12 -10.96(18) . .
N2 Zn1 N3 C12 129.51(15) . .
O1 Zn1 N3 C12 -126.28(15) . .
N4 Zn1 N3 C9 167.62(13) . .
N2 Zn1 N3 C9 -51.92(16) . .
O1 Zn1 N3 C9 52.30(15) . .
C12 N3 C9 C10 0.1(2) . .
Zn1 N3 C9 C10 -178.70(12) . .
N3 C9 C10 C11 -0.1(2) . .
C9 C10 C11 C12 0.1(2) . .
C9 N3 C12 C11 -0.1(2) . .
Zn1 N3 C12 C11 178.70(13) . .
C10 C11 C12 N3 0.0(2) . .
N3 Zn1 N4 C16 34.09(16) . .
N2 Zn1 N4 C16 -108.26(14) . .
O1 Zn1 N4 C16 148.02(13) . .
N3 Zn1 N4 C13 -162.21(13) . .
N2 Zn1 N4 C13 55.44(15) . .
O1 Zn1 N4 C13 -48.28(14) . .
C16 N4 C13 C14 0.03(18) . .
Zn1 N4 C13 C14 -166.44(11) . .
N4 C13 C14 C15 0.08(19) . .
N4 C13 C14 Na1 -71.90(13) . .
O10 Na1 C14 C13 94.02(13) . .
O9 Na1 C14 C13 -164.39(12) . .
C15 Na1 C14 C13 105.90(15) . .
C7 Na1 C14 C13 -27.75(13) 1_655 .
C6 Na1 C14 C13 -57.80(12) 1_655 .
C8 Na1 C14 C13 -18.81(15) 1_655 .
C5 Na1 C14 C13 -73.58(13) 1_655 .
N2 Na1 C14 C13 -51.99(15) 1_655 .
C16 Na1 C14 C13 67.90(12) . .
O10 Na1 C14 C15 -11.87(12) . .
O9 Na1 C14 C15 89.72(10) . .
C7 Na1 C14 C15 -133.65(11) 1_655 .
C6 Na1 C14 C15 -163.70(10) 1_655 .
C8 Na1 C14 C15 -124.71(11) 1_655 .
C5 Na1 C14 C15 -179.47(10) 1_655 .
N2 Na1 C14 C15 -157.89(10) 1_655 .
C16 Na1 C14 C15 -38.00(10) . .
C13 C14 C15 C16 -0.15(19) . .
Na1 C14 C15 C16 88.87(12) . .
C13 C14 C15 Na1 -89.02(12) . .
O10 Na1 C15 C16 64.34(12) . .
O9 Na1 C15 C16 162.23(12) . .
C7 Na1 C15 C16 -51.22(14) 1_655 .
C6 Na1 C15 C16 -86.18(13) 1_655 .
C14 Na1 C15 C16 -106.00(16) . .
C8 Na1 C15 C16 -23.74(17) 1_655 .
C5 Na1 C15 C16 -105.09(15) 1_655 .
N2 Na1 C15 C16 -37.2(3) 1_655 .
O10 Na1 C15 C14 170.34(10) . .
O9 Na1 C15 C14 -91.77(10) . .
C7 Na1 C15 C14 54.78(12) 1_655 .
C6 Na1 C15 C14 19.82(13) 1_655 .
C8 Na1 C15 C14 82.26(13) 1_655 .
C5 Na1 C15 C14 0.91(17) 1_655 .
N2 Na1 C15 C14 68.8(3) 1_655 .
C16 Na1 C15 C14 106.00(16) . .
C13 N4 C16 C15 -0.13(19) . .
Zn1 N4 C16 C15 166.15(11) . .
C13 N4 C16 Na1 59.19(11) . .
Zn1 N4 C16 Na1 -134.54(10) . .
C14 C15 C16 N4 0.17(19) . .
Na1 C15 C16 N4 78.86(13) . .
C14 C15 C16 Na1 -78.69(12) . .
O10 Na1 C16 N4 130.55(10) . .
O9 Na1 C16 N4 -133.71(10) . .
C15 Na1 C16 N4 -113.55(16) . .
C7 Na1 C16 N4 22.60(11) 1_655 .
C6 Na1 C16 N4 -3.23(12) 1_655 .
C14 Na1 C16 N4 -70.45(11) . .
C8 Na1 C16 N4 49.62(11) 1_655 .
C5 Na1 C16 N4 6.30(15) 1_655 .
N2 Na1 C16 N4 52.84(13) 1_655 .
O10 Na1 C16 C15 -115.90(12) . .
O9 Na1 C16 C15 -20.16(13) . .
C7 Na1 C16 C15 136.15(12) 1_655 .
C6 Na1 C16 C15 110.32(12) 1_655 .
C14 Na1 C16 C15 43.10(12) . .
C8 Na1 C16 C15 163.17(12) 1_655 .
C5 Na1 C16 C15 119.85(13) 1_655 .
N2 Na1 C16 C15 166.39(12) 1_655 .
O10 Na1 O9 C36 -69.81(16) . .
C15 Na1 O9 C36 -166.65(16) . .
C7 Na1 O9 C36 56.10(19) 1_655 .
C6 Na1 O9 C36 66.17(16) 1_655 .
C14 Na1 O9 C36 163.40(16) . .
C8 Na1 O9 C36 18.37(19) 1_655 .
C5 Na1 O9 C36 43.06(16) 1_655 .
N2 Na1 O9 C36 18.09(16) 1_655 .
C16 Na1 O9 C36 -157.73(15) . .
O10 Na1 O9 C33 121.74(16) . .
C15 Na1 O9 C33 24.89(16) . .
C7 Na1 O9 C33 -112.35(16) 1_655 .
C6 Na1 O9 C33 -102.29(16) 1_655 .
C14 Na1 O9 C33 -5.05(16) . .
C8 Na1 O9 C33 -150.08(15) 1_655 .
C5 Na1 O9 C33 -125.40(16) 1_655 .
N2 Na1 O9 C33 -150.36(15) 1_655 .
C16 Na1 O9 C33 33.81(17) . .
C36 O9 C33 C34 -21.3(2) . .
Na1 O9 C33 C34 148.74(14) . .
O9 C33 C34 C35 -1.5(2) . .
C33 C34 C35 C36 22.6(2) . .
C33 O9 C36 C35 36.3(2) . .
Na1 O9 C36 C35 -134.21(15) . .
C34 C35 C36 O9 -36.2(2) . .
O9 Na1 O10 C37 37.45(13) . .
C15 Na1 O10 C37 130.85(13) . .
C7 Na1 O10 C37 -105.29(13) 1_655 .
C6 Na1 O10 C37 -81.29(14) 1_655 .
C14 Na1 O10 C37 136.78(12) . .
C8 Na1 O10 C37 -90.61(13) 1_655 .
C5 Na1 O10 C37 -54.82(13) 1_655 .
N2 Na1 O10 C37 -63.02(12) 1_655 .
C16 Na1 O10 C37 154.85(13) . .
O9 Na1 O10 C40 -172.77(13) . .
C15 Na1 O10 C40 -79.37(14) . .
C7 Na1 O10 C40 44.49(14) 1_655 .
C6 Na1 O10 C40 68.49(15) 1_655 .
C14 Na1 O10 C40 -73.45(15) . .
C8 Na1 O10 C40 59.16(13) 1_655 .
C5 Na1 O10 C40 94.96(14) 1_655 .
N2 Na1 O10 C40 86.76(13) 1_655 .
C16 Na1 O10 C40 -55.37(13) . .
C40 O10 C37 C38 16.8(2) . .
Na1 O10 C37 C38 171.14(12) . .
O10 C37 C38 C39 -34.4(2) . .
C37 C38 C39 C40 38.2(2) . .
C37 O10 C40 C39 8.1(2) . .
Na1 O10 C40 C39 -144.21(14) . .
C38 C39 C40 O10 -29.2(2) . .
