#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:01:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180165 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/61/7106150.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_7106150
loop_
_publ_author_name
'James J. Crawford'
'Ben J. Fleming'
'Alan R. Kennedy'
'Jan Klett'
'Charles T. O’Hara'
'Samantha A. Orr'
_publ_section_title
;
 Remote functionalisation via sodium alkylamidozincate intermediates:
 access to unusual fluorenone and pyridyl ketone reactivity patterns
;
_journal_name_full               Chem.Commun.
_journal_page_first              3772
_journal_paper_doi               10.1039/c1cc10193e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C35 H61 N4 Na O Zn'
_chemical_formula_weight         642.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.959(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4016(4)
_cell_length_b                   17.0724(5)
_cell_length_c                   17.6812(5)
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.9837
_cell_measurement_theta_min      2.6449
_cell_volume                     3738.56(19)
_computing_cell_refinement       'Oxford Diffraction Reduction Software'
_computing_data_collection       'Oxford Diffraction Collection Software'
_computing_data_reduction        'Oxford Diffraction Reduction Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22100
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0353
_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)+(0.0356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                5560
_reflns_number_total             8152
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1cc10193e.txt
_cod_data_source_block           jksam1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7106150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Na1 Na 0.52194(6) 0.96479(4) 0.24998(4) 0.02394(17) Uani 1 1 d . . .
Zn1 Zn 0.554426(18) 0.785716(12) 0.225905(11) 0.01938(7) Uani 1 1 d . A .
C1 C 0.49356(16) 0.70315(10) 0.15167(10) 0.0251(4) Uani 1 1 d . . .
C11 C 0.38055(17) 0.68168(13) 0.17589(12) 0.0412(6) Uani 1 1 d . A .
H11A H 0.3505 0.6400 0.1430 0.062 Uiso 1 1 calc R . .
H11B H 0.3337 0.7279 0.1717 0.062 Uiso 1 1 calc R . .
H11C H 0.3851 0.6634 0.2285 0.062 Uiso 1 1 calc R . .
C12 C 0.48365(18) 0.72423(12) 0.06744(10) 0.0356(5) Uani 1 1 d . A .
H12A H 0.4524 0.6799 0.0387 0.053 Uiso 1 1 calc R . .
H12B H 0.5554 0.7361 0.0496 0.053 Uiso 1 1 calc R . .
H12C H 0.4369 0.7702 0.0601 0.053 Uiso 1 1 calc R . .
C13 C 0.56312(18) 0.62946(10) 0.15911(11) 0.0306(5) Uani 1 1 d . A .
H13A H 0.5318 0.5884 0.1261 0.046 Uiso 1 1 calc R . .
H13B H 0.5658 0.6113 0.2118 0.046 Uiso 1 1 calc R . .
H13C H 0.6364 0.6414 0.1443 0.046 Uiso 1 1 calc R . .
N21 N 0.53007(12) 0.72445(8) 0.33275(7) 0.0191(3) Uani 1 1 d . . .
C22 C 0.43402(15) 0.75178(10) 0.36244(9) 0.0196(4) Uani 1 1 d . A .
C23 C 0.38214(16) 0.70109(10) 0.41501(10) 0.0248(4) Uani 1 1 d . . .
H23A H 0.3104 0.7124 0.4280 0.030 Uiso 1 1 calc R A .
C24 C 0.43260(16) 0.63881(11) 0.44568(10) 0.0249(4) Uani 1 1 d . A .
H24A H 0.3934 0.6037 0.4756 0.030 Uiso 1 1 calc R . .
C25 C 0.54898(15) 0.62287(10) 0.43425(9) 0.0201(4) Uani 1 1 d . . .
H25A H 0.5565 0.5654 0.4247 0.024 Uiso 1 1 calc R A .
C26 C 0.57941(15) 0.66531(10) 0.36346(9) 0.0203(4) Uani 1 1 d . A .
H26A H 0.6410 0.6465 0.3393 0.024 Uiso 1 1 calc R . .
C20 C 0.62660(16) 0.64410(10) 0.50395(10) 0.0241(4) Uani 1 1 d . A .
C201 C 0.6176(2) 0.73111(11) 0.52277(11) 0.0401(6) Uani 1 1 d . . .
H20A H 0.6651 0.7433 0.5672 0.060 Uiso 1 1 calc R A .
H20B H 0.5428 0.7435 0.5336 0.060 Uiso 1 1 calc R . .
H20C H 0.6392 0.7623 0.4796 0.060 Uiso 1 1 calc R . .
C202 C 0.59412(18) 0.59611(12) 0.57238(11) 0.0362(5) Uani 1 1 d . . .
H20D H 0.6435 0.6078 0.6160 0.054 Uiso 1 1 calc R A .
H20E H 0.5978 0.5402 0.5604 0.054 Uiso 1 1 calc R . .
H20F H 0.5202 0.6097 0.5845 0.054 Uiso 1 1 calc R . .
C203 C 0.74243(17) 0.62475(12) 0.48735(11) 0.0323(5) Uani 1 1 d . . .
H20G H 0.7894 0.6346 0.5326 0.048 Uiso 1 1 calc R A .
H20H H 0.7652 0.6577 0.4457 0.048 Uiso 1 1 calc R . .
H20I H 0.7475 0.5695 0.4730 0.048 Uiso 1 1 calc R . .
O3 O 0.43129(10) 0.85293(7) 0.27156(6) 0.0216(3) Uani 1 1 d . A .
C30 C 0.39042(15) 0.81898(10) 0.32963(9) 0.0205(4) Uani 1 1 d . . .
C31 C 0.29461(15) 0.85860(10) 0.35981(10) 0.0227(4) Uani 1 1 d . A .
C32 C 0.22069(16) 0.89536(11) 0.31006(11) 0.0320(5) Uani 1 1 d . . .
H32A H 0.2290 0.8917 0.2571 0.038 Uiso 1 1 calc R A .
C33 C 0.13501(19) 0.93729(14) 0.33657(13) 0.0478(6) Uani 1 1 d . A .
H33A H 0.0854 0.9625 0.3019 0.057 Uiso 1 1 calc R . .
C34 C 0.12159(19) 0.94247(14) 0.41342(13) 0.0512(7) Uani 1 1 d . . .
H34A H 0.0624 0.9710 0.4316 0.061 Uiso 1 1 calc R A .
C35 C 0.19360(19) 0.90652(13) 0.46336(12) 0.0447(6) Uani 1 1 d . A .
H35A H 0.1841 0.9098 0.5162 0.054 Uiso 1 1 calc R . .
C36 C 0.28022(17) 0.86532(11) 0.43703(11) 0.0325(5) Uani 1 1 d . . .
H36A H 0.3305 0.8413 0.4722 0.039 Uiso 1 1 calc R A .
N4 N 0.66671(12) 0.87089(8) 0.22932(8) 0.0200(3) Uani 1 1 d . A .
C41 C 0.71222(16) 0.88222(10) 0.15381(10) 0.0236(4) Uani 1 1 d . . .
C411 C 0.76534(17) 0.80823(10) 0.12203(11) 0.0310(5) Uani 1 1 d . A .
H41A H 0.7168 0.7634 0.1267 0.047 Uiso 1 1 calc R . .
H41B H 0.8337 0.7979 0.1506 0.047 Uiso 1 1 calc R . .
H41C H 0.7792 0.8165 0.0686 0.047 Uiso 1 1 calc R . .
C412 C 0.61875(17) 0.90564(11) 0.09895(10) 0.0311(5) Uani 1 1 d . A .
H41D H 0.5895 0.9562 0.1144 0.047 Uiso 1 1 calc R . .
H41E H 0.5620 0.8657 0.0995 0.047 Uiso 1 1 calc R . .
H41F H 0.6447 0.9101 0.0477 0.047 Uiso 1 1 calc R . .
C42 C 0.79481(17) 0.94964(11) 0.15438(10) 0.0289(5) Uani 1 1 d . A .
H42A H 0.8293 0.9506 0.1051 0.035 Uiso 1 1 calc R . .
H42B H 0.7562 0.9999 0.1599 0.035 Uiso 1 1 calc R . .
C43 C 0.88122(17) 0.94287(11) 0.21693(11) 0.0303(5) Uani 1 1 d . . .
H43A H 0.9302 0.9886 0.2161 0.036 Uiso 1 1 calc R A .
H43B H 0.9243 0.8948 0.2101 0.036 Uiso 1 1 calc R . .
C44 C 0.82664(16) 0.93961(11) 0.29166(11) 0.0283(5) Uani 1 1 d . A .
H44A H 0.7887 0.9898 0.2994 0.034 Uiso 1 1 calc R . .
H44B H 0.8825 0.9337 0.3333 0.034 Uiso 1 1 calc R . .
C45 C 0.74505(16) 0.87187(10) 0.29570(10) 0.0228(4) Uani 1 1 d . . .
C451 C 0.80849(16) 0.79438(11) 0.30854(11) 0.0301(5) Uani 1 1 d . A .
H45A H 0.8503 0.7833 0.2642 0.045 Uiso 1 1 calc R . .
H45B H 0.7577 0.7514 0.3160 0.045 Uiso 1 1 calc R . .
H45C H 0.8576 0.7994 0.3535 0.045 Uiso 1 1 calc R . .
C452 C 0.68144(16) 0.88646(11) 0.36666(10) 0.0262(5) Uani 1 1 d . A .
H45D H 0.6405 0.9353 0.3606 0.039 Uiso 1 1 calc R . .
H45E H 0.7318 0.8905 0.4111 0.039 Uiso 1 1 calc R . .
H45F H 0.6315 0.8429 0.3736 0.039 Uiso 1 1 calc R . .
N51 N 0.4953(9) 1.0812(9) 0.3354(9) 0.0288(12) Uani 0.50 1 d PDU A 1
N54 N 0.4209(9) 1.0653(9) 0.1671(8) 0.0233(13) Uani 0.50 1 d PDU A 1
C511 C 0.4228(9) 1.0503(7) 0.3909(5) 0.0434(16) Uani 0.50 1 d PDU A 1
H51A H 0.4577 1.0062 0.4180 0.065 Uiso 0.50 1 calc PR A 1
H51B H 0.3557 1.0324 0.3648 0.065 Uiso 0.50 1 calc PR A 1
H51C H 0.4066 1.0916 0.4271 0.065 Uiso 0.50 1 calc PR A 1
C512 C 0.5929(12) 1.1128(11) 0.3746(6) 0.0414(17) Uani 0.50 1 d PDU A 1
H51D H 0.5742 1.1594 0.4035 0.062 Uiso 0.50 1 calc PR A 1
H51E H 0.6453 1.1270 0.3373 0.062 Uiso 0.50 1 calc PR A 1
H51F H 0.6245 1.0732 0.4092 0.062 Uiso 0.50 1 calc PR A 1
C52 C 0.4433(4) 1.1428(3) 0.2872(3) 0.0353(10) Uani 0.50 1 d PDU A 1
H52A H 0.4993 1.1729 0.2618 0.042 Uiso 0.50 1 calc PR A 1
H52B H 0.4037 1.1794 0.3191 0.042 Uiso 0.50 1 calc PR A 1
C53 C 0.3645(4) 1.1062(3) 0.2272(3) 0.0347(9) Uani 0.50 1 d PDU A 1
H53A H 0.3170 1.0686 0.2521 0.042 Uiso 0.50 1 calc PR A 1
H53B H 0.3183 1.1479 0.2040 0.042 Uiso 0.50 1 calc PR A 1
C541 C 0.3466(10) 1.0187(6) 0.1187(5) 0.0446(14) Uani 0.50 1 d PDU A 1
H54A H 0.3129 0.9784 0.1492 0.067 Uiso 0.50 1 calc PR A 1
H54B H 0.3864 0.9936 0.0789 0.067 Uiso 0.50 1 calc PR A 1
H54C H 0.2905 1.0528 0.0956 0.067 Uiso 0.50 1 calc PR A 1
C542 C 0.486(2) 1.1196(16) 0.1231(10) 0.0430(19) Uani 0.50 1 d PDU A 1
H54D H 0.5220 1.0903 0.0841 0.064 Uiso 0.50 1 calc PR A 1
H54E H 0.5398 1.1453 0.1570 0.064 Uiso 0.50 1 calc PR A 1
H54F H 0.4382 1.1592 0.0990 0.064 Uiso 0.50 1 calc PR A 1
N51A N 0.4873(9) 1.0686(9) 0.3401(9) 0.0288(12) Uani 0.50 1 d PDU A 2
N54A N 0.4397(9) 1.0771(9) 0.1748(8) 0.0233(13) Uani 0.50 1 d PDU A 2
C53A C 0.4108(4) 1.1404(3) 0.2266(3) 0.0347(9) Uani 0.50 1 d PDU A 2
H53C H 0.4675 1.1813 0.2264 0.042 Uiso 0.50 1 calc PR A 2
H53D H 0.3423 1.1645 0.2070 0.042 Uiso 0.50 1 calc PR A 2
C52A C 0.3981(4) 1.1156(3) 0.3046(2) 0.0353(10) Uani 0.50 1 d PDU A 2
H52C H 0.3308 1.0846 0.3061 0.042 Uiso 0.50 1 calc PR A 2
H52D H 0.3888 1.1630 0.3359 0.042 Uiso 0.50 1 calc PR A 2
C513 C 0.4522(9) 1.0422(7) 0.4134(5) 0.0434(16) Uani 0.50 1 d PDU A 2
H51G H 0.4403 1.0878 0.4457 0.065 Uiso 0.50 1 calc PR A 2
H51H H 0.5079 1.0086 0.4377 0.065 Uiso 0.50 1 calc PR A 2
H51I H 0.3848 1.0126 0.4061 0.065 Uiso 0.50 1 calc PR A 2
C514 C 0.5854(12) 1.1165(11) 0.3512(6) 0.0414(17) Uani 0.50 1 d PDU A 2
H51J H 0.5692 1.1632 0.3807 0.062 Uiso 0.50 1 calc PR A 2
H51K H 0.6105 1.1323 0.3018 0.062 Uiso 0.50 1 calc PR A 2
H51L H 0.6418 1.0858 0.3785 0.062 Uiso 0.50 1 calc PR A 2
C543 C 0.3428(10) 1.0356(6) 0.1450(4) 0.0446(14) Uani 0.50 1 d PDU A 2
H54G H 0.2961 1.0721 0.1157 0.067 Uiso 0.50 1 calc PR A 2
H54H H 0.3036 1.0145 0.1872 0.067 Uiso 0.50 1 calc PR A 2
H54I H 0.3641 0.9926 0.1123 0.067 Uiso 0.50 1 calc PR A 2
C544 C 0.483(2) 1.1150(16) 0.1081(10) 0.0430(19) Uani 0.50 1 d PDU A 2
H54J H 0.4962 1.0753 0.0696 0.064 Uiso 0.50 1 calc PR A 2
H54K H 0.5509 1.1415 0.1229 0.064 Uiso 0.50 1 calc PR A 2
H54L H 0.4308 1.1534 0.0873 0.064 Uiso 0.50 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
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'
Na Na 0.0362 0.0249 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Na1 N51A 113.5(3) . . ?
O3 Na1 N4 81.19(5) . . ?
N51A Na1 N4 136.8(2) . . ?
O3 Na1 N54A 122.8(2) . . ?
N51A Na1 N54A 73.2(3) . . ?
N4 Na1 N54A 134.4(2) . . ?
O3 Na1 N51 118.8(3) . . ?
N51A Na1 N51 5.4(5) . . ?
N4 Na1 N51 136.3(2) . . ?
N54A Na1 N51 69.8(3) . . ?
O3 Na1 N54 115.7(2) . . ?
N51A Na1 N54 77.8(3) . . ?
N4 Na1 N54 134.3(2) . . ?
N54A Na1 N54 7.5(4) . . ?
N51 Na1 N54 74.8(3) . . ?
O3 Na1 C452 80.11(5) . . ?
N51A Na1 C452 90.4(2) . . ?
N4 Na1 C452 50.71(5) . . ?
N54A Na1 C452 155.5(2) . . ?
N51 Na1 C452 92.3(2) . . ?
N54 Na1 C452 163.0(2) . . ?
O3 Na1 Zn1 42.47(3) . . ?
N51A Na1 Zn1 146.2(2) . . ?
N4 Na1 Zn1 40.20(3) . . ?
N54A Na1 Zn1 136.62(18) . . ?
N51 Na1 Zn1 151.0(2) . . ?
N54 Na1 Zn1 130.28(17) . . ?
C452 Na1 Zn1 65.38(4) . . ?
O3 Na1 C53 111.27(10) . . ?
N51A Na1 C53 52.5(2) . . ?
N4 Na1 C53 161.23(10) . . ?
N54A Na1 C53 26.9(3) . . ?
N51 Na1 C53 50.8(2) . . ?
N54 Na1 C53 27.96(19) . . ?
C452 Na1 C53 142.84(9) . . ?
Zn1 Na1 C53 145.75(9) . . ?
N4 Zn1 C1 138.57(7) . . ?
N4 Zn1 O3 96.27(5) . . ?
C1 Zn1 O3 111.79(6) . . ?
N4 Zn1 N21 116.39(6) . . ?
C1 Zn1 N21 99.30(6) . . ?
O3 Zn1 N21 78.16(5) . . ?
N4 Zn1 Na1 51.75(4) . . ?
C1 Zn1 Na1 135.92(5) . . ?
O3 Zn1 Na1 46.45(3) . . ?
N21 Zn1 Na1 109.01(4) . . ?
C13 C1 C12 107.10(15) . . ?
C13 C1 C11 107.45(16) . . ?
C12 C1 C11 107.44(17) . . ?
C13 C1 Zn1 108.94(12) . . ?
C12 C1 Zn1 118.11(13) . . ?
C11 C1 Zn1 107.37(12) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 N21 C22 119.77(15) . . ?
C26 N21 Zn1 130.86(12) . . ?
C22 N21 Zn1 108.68(10) . . ?
C30 C22 N21 116.04(15) . . ?
C30 C22 C23 126.10(17) . . ?
N21 C22 C23 117.09(15) . . ?
C24 C23 C22 121.56(18) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C25 121.78(17) . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
C24 C25 C26 108.01(15) . . ?
C24 C25 C20 114.24(14) . . ?
C26 C25 C20 111.79(15) . . ?
C24 C25 H25A 107.5 . . ?
C26 C25 H25A 107.5 . . ?
C20 C25 H25A 107.5 . . ?
N21 C26 C25 126.34(16) . . ?
N21 C26 H26A 116.8 . . ?
C25 C26 H26A 116.8 . . ?
C203 C20 C201 109.53(17) . . ?
C203 C20 C202 109.06(16) . . ?
C201 C20 C202 108.83(16) . . ?
C203 C20 C25 110.30(14) . . ?
C201 C20 C25 110.33(15) . . ?
C202 C20 C25 108.76(15) . . ?
C20 C201 H20A 109.5 . . ?
C20 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C20 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C20 C202 H20D 109.5 . . ?
C20 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C20 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C20 C203 H20G 109.5 . . ?
C20 C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
C20 C203 H20I 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
C30 O3 Zn1 112.27(11) . . ?
C30 O3 Na1 136.54(11) . . ?
Zn1 O3 Na1 91.08(5) . . ?
O3 C30 C22 122.64(16) . . ?
O3 C30 C31 115.46(15) . . ?
C22 C30 C31 121.88(15) . . ?
C32 C31 C36 118.11(18) . . ?
C32 C31 C30 119.42(16) . . ?
C36 C31 C30 122.29(17) . . ?
C33 C32 C31 120.88(19) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C31 120.87(19) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
C45 N4 C41 116.40(15) . . ?
C45 N4 Zn1 117.10(10) . . ?
C41 N4 Zn1 111.15(11) . . ?
C45 N4 Na1 109.25(10) . . ?
C41 N4 Na1 111.32(10) . . ?
Zn1 N4 Na1 88.05(6) . . ?
N4 C41 C412 107.06(15) . . ?
N4 C41 C42 111.95(14) . . ?
C412 C41 C42 106.94(15) . . ?
N4 C41 C411 114.12(14) . . ?
C412 C41 C411 107.91(15) . . ?
C42 C41 C411 108.53(16) . . ?
C41 C411 H41A 109.5 . . ?
C41 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
C41 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
C41 C412 H41D 109.5 . . ?
C41 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
C41 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C43 C42 C41 113.31(15) . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 108.08(16) . . ?
C42 C43 H43A 110.1 . . ?
C44 C43 H43A 110.1 . . ?
C42 C43 H43B 110.1 . . ?
C44 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C43 C44 C45 113.06(15) . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
C45 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
N4 C45 C452 107.74(15) . . ?
N4 C45 C44 112.11(14) . . ?
C452 C45 C44 106.40(15) . . ?
N4 C45 C451 114.38(14) . . ?
C452 C45 C451 107.27(14) . . ?
C44 C45 C451 108.54(16) . . ?
C45 C451 H45A 109.5 . . ?
C45 C451 H45B 109.5 . . ?
H45A C451 H45B 109.5 . . ?
C45 C451 H45C 109.5 . . ?
H45A C451 H45C 109.5 . . ?
H45B C451 H45C 109.5 . . ?
C45 C452 Na1 82.11(10) . . ?
C45 C452 H45D 109.5 . . ?
Na1 C452 H45D 41.2 . . ?
C45 C452 H45E 109.5 . . ?
Na1 C452 H45E 149.8 . . ?
H45D C452 H45E 109.5 . . ?
C45 C452 H45F 109.5 . . ?
Na1 C452 H45F 91.4 . . ?
H45D C452 H45F 109.5 . . ?
H45E C452 H45F 109.5 . . ?
C511 N51 C512 109.7(13) . . ?
C511 N51 C52 112.2(8) . . ?
C512 N51 C52 109.6(10) . . ?
C511 N51 Na1 102.8(10) . . ?
C512 N51 Na1 116.2(10) . . ?
C52 N51 Na1 106.3(9) . . ?
C541 N54 C542 112.2(14) . . ?
C541 N54 C53 111.7(6) . . ?
C542 N54 C53 111.9(13) . . ?
C541 N54 Na1 104.3(10) . . ?
C542 N54 Na1 117.6(15) . . ?
C53 N54 Na1 98.2(9) . . ?
N51 C52 C53 110.6(8) . . ?
N51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
N51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
N54 C53 C52 112.4(6) . . ?
N54 C53 Na1 53.8(8) . . ?
C52 C53 Na1 81.6(3) . . ?
N54 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
Na1 C53 H53A 79.8 . . ?
N54 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
Na1 C53 H53B 162.9 . . ?
H53A C53 H53B 107.9 . . ?
C513 N51A C514 109.6(13) . . ?
C513 N51A C52A 107.1(8) . . ?
C514 N51A C52A 110.5(10) . . ?
C513 N51A Na1 115.3(10) . . ?
C514 N51A Na1 108.6(10) . . ?
C52A N51A Na1 105.7(9) . . ?
C543 N54A C544 104.5(15) . . ?
C543 N54A C53A 110.8(7) . . ?
C544 N54A C53A 106.7(13) . . ?
C543 N54A Na1 97.1(10) . . ?
C544 N54A Na1 127.1(15) . . ?
C53A N54A Na1 109.6(9) . . ?
C52A C53A N54A 114.6(8) . . ?
C52A C53A H53C 108.6 . . ?
N54A C53A H53C 108.6 . . ?
C52A C53A H53D 108.6 . . ?
N54A C53A H53D 108.6 . . ?
H53C C53A H53D 107.6 . . ?
C53A C52A N51A 116.3(7) . . ?
C53A C52A H52C 108.2 . . ?
N51A C52A H52C 108.2 . . ?
C53A C52A H52D 108.2 . . ?
N51A C52A H52D 108.2 . . ?
H52C C52A H52D 107.4 . . ?
N51A C513 H51G 109.5 . . ?
N51A C513 H51H 109.5 . . ?
H51G C513 H51H 109.5 . . ?
N51A C513 H51I 109.5 . . ?
H51G C513 H51I 109.5 . . ?
H51H C513 H51I 109.5 . . ?
N51A C514 H51J 109.5 . . ?
N51A C514 H51K 109.5 . . ?
H51J C514 H51K 109.5 . . ?
N51A C514 H51L 109.5 . . ?
H51J C514 H51L 109.5 . . ?
H51K C514 H51L 109.5 . . ?
N54A C543 H54G 109.5 . . ?
N54A C543 H54H 109.5 . . ?
H54G C543 H54H 109.5 . . ?
N54A C543 H54I 109.5 . . ?
H54G C543 H54I 109.5 . . ?
H54H C543 H54I 109.5 . . ?
N54A C544 H54J 109.5 . . ?
N54A C544 H54K 109.5 . . ?
H54J C544 H54K 109.5 . . ?
N54A C544 H54L 109.5 . . ?
H54J C544 H54L 109.5 . . ?
H54K C544 H54L 109.5 . . ?
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
Na1 O3 2.2585(13) . ?
Na1 N51A 2.44(2) . ?
Na1 N4 2.4482(16) . ?
Na1 N54A 2.52(2) . ?
Na1 N51 2.53(2) . ?
Na1 N54 2.54(2) . ?
Na1 C452 3.088(2) . ?
Na1 Zn1 3.1157(7) . ?
Na1 C53 3.118(5) . ?
Zn1 N4 2.0121(14) . ?
Zn1 C1 2.0438(18) . ?
Zn1 O3 2.1041(12) . ?
Zn1 N21 2.1938(13) . ?
C1 C13 1.527(3) . ?
C1 C12 1.531(2) . ?
C1 C11 1.531(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N21 C26 1.286(2) . ?
N21 C22 1.406(2) . ?
C22 C30 1.383(2) . ?
C22 C23 1.445(2) . ?
C23 C24 1.334(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.493(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.511(2) . ?
C25 C20 1.567(2) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9500 . ?
C20 C203 1.517(3) . ?
C20 C201 1.528(2) . ?
C20 C202 1.532(2) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C203 H20G 0.9800 . ?
C203 H20H 0.9800 . ?
C203 H20I 0.9800 . ?
O3 C30 1.3042(19) . ?
C30 C31 1.490(2) . ?
C31 C32 1.387(3) . ?
C31 C36 1.391(2) . ?
C32 C33 1.383(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.368(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.385(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
N4 C45 1.485(2) . ?
N4 C41 1.489(2) . ?
C41 C412 1.526(3) . ?
C41 C42 1.540(3) . ?
C41 C411 1.544(2) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C42 C43 1.504(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.516(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.541(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C452 1.537(2) . ?
C45 C451 1.550(2) . ?
C451 H45A 0.9800 . ?
C451 H45B 0.9800 . ?
C451 H45C 0.9800 . ?
C452 H45D 0.9800 . ?
C452 H45E 0.9800 . ?
C452 H45F 0.9800 . ?
N51 C511 1.461(8) . ?
N51 C512 1.467(8) . ?
N51 C52 1.481(8) . ?
N54 C541 1.460(7) . ?
N54 C542 1.474(8) . ?
N54 C53 1.477(8) . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
C512 H51D 0.9800 . ?
C512 H51E 0.9800 . ?
C512 H51F 0.9800 . ?
C52 C53 1.537(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C541 H54A 0.9800 . ?
C541 H54B 0.9800 . ?
C541 H54C 0.9800 . ?
C542 H54D 0.9800 . ?
C542 H54E 0.9800 . ?
C542 H54F 0.9800 . ?
N51A C513 1.459(8) . ?
N51A C514 1.470(8) . ?
N51A C52A 1.480(8) . ?
N54A C543 1.470(7) . ?
N54A C544 1.470(8) . ?
N54A C53A 1.473(8) . ?
C53A C52A 1.459(5) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C513 H51G 0.9800 . ?
C513 H51H 0.9800 . ?
C513 H51I 0.9800 . ?
C514 H51J 0.9800 . ?
C514 H51K 0.9800 . ?
C514 H51L 0.9800 . ?
C543 H54G 0.9800 . ?
C543 H54H 0.9800 . ?
C543 H54I 0.9800 . ?
C544 H54J 0.9800 . ?
C544 H54K 0.9800 . ?
C544 H54L 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Na1 Zn1 N4 -160.27(7) . . . . ?
N51A Na1 Zn1 N4 -105.2(5) . . . . ?
N54A Na1 Zn1 N4 109.0(4) . . . . ?
N51 Na1 Zn1 N4 -100.2(5) . . . . ?
N54 Na1 Zn1 N4 114.6(3) . . . . ?
C452 Na1 Zn1 N4 -57.52(6) . . . . ?
C53 Na1 Zn1 N4 150.27(17) . . . . ?
O3 Na1 Zn1 C1 75.79(9) . . . . ?
N51A Na1 Zn1 C1 130.8(5) . . . . ?
N4 Na1 Zn1 C1 -123.94(9) . . . . ?
N54A Na1 Zn1 C1 -14.9(4) . . . . ?
N51 Na1 Zn1 C1 135.9(5) . . . . ?
N54 Na1 Zn1 C1 -9.3(3) . . . . ?
C452 Na1 Zn1 C1 178.54(8) . . . . ?
C53 Na1 Zn1 C1 26.33(18) . . . . ?
N51A Na1 Zn1 O3 55.0(5) . . . . ?
N4 Na1 Zn1 O3 160.27(7) . . . . ?
N54A Na1 Zn1 O3 -90.7(4) . . . . ?
N51 Na1 Zn1 O3 60.1(5) . . . . ?
N54 Na1 Zn1 O3 -85.1(3) . . . . ?
C452 Na1 Zn1 O3 102.75(6) . . . . ?
C53 Na1 Zn1 O3 -49.46(17) . . . . ?
O3 Na1 Zn1 N21 -51.17(6) . . . . ?
N51A Na1 Zn1 N21 3.9(5) . . . . ?
N4 Na1 Zn1 N21 109.10(7) . . . . ?
N54A Na1 Zn1 N21 -141.9(4) . . . . ?
N51 Na1 Zn1 N21 8.9(5) . . . . ?
N54 Na1 Zn1 N21 -136.3(3) . . . . ?
C452 Na1 Zn1 N21 51.57(6) . . . . ?
C53 Na1 Zn1 N21 -100.63(17) . . . . ?
N4 Zn1 C1 C13 86.56(15) . . . . ?
O3 Zn1 C1 C13 -144.34(11) . . . . ?
N21 Zn1 C1 C13 -63.46(13) . . . . ?
Na1 Zn1 C1 C13 166.49(9) . . . . ?
N4 Zn1 C1 C12 -35.8(2) . . . . ?
O3 Zn1 C1 C12 93.27(15) . . . . ?
N21 Zn1 C1 C12 174.15(14) . . . . ?
Na1 Zn1 C1 C12 44.10(18) . . . . ?
N4 Zn1 C1 C11 -157.37(12) . . . . ?
O3 Zn1 C1 C11 -28.27(15) . . . . ?
N21 Zn1 C1 C11 52.61(14) . . . . ?
Na1 Zn1 C1 C11 -77.43(15) . . . . ?
N4 Zn1 N21 C26 -85.81(16) . . . . ?
C1 Zn1 N21 C26 72.53(17) . . . . ?
O3 Zn1 N21 C26 -176.98(16) . . . . ?
Na1 Zn1 N21 C26 -141.75(15) . . . . ?
N4 Zn1 N21 C22 103.98(12) . . . . ?
C1 Zn1 N21 C22 -97.69(12) . . . . ?
O3 Zn1 N21 C22 12.80(11) . . . . ?
Na1 Zn1 N21 C22 48.03(11) . . . . ?
C26 N21 C22 C30 175.45(16) . . . . ?
Zn1 N21 C22 C30 -13.06(18) . . . . ?
C26 N21 C22 C23 -14.0(2) . . . . ?
Zn1 N21 C22 C23 157.48(13) . . . . ?
C30 C22 C23 C24 -177.63(18) . . . . ?
N21 C22 C23 C24 12.9(3) . . . . ?
C22 C23 C24 C25 6.8(3) . . . . ?
C23 C24 C25 C26 -22.0(2) . . . . ?
C23 C24 C25 C20 103.1(2) . . . . ?
C22 N21 C26 C25 -4.5(3) . . . . ?
Zn1 N21 C26 C25 -173.84(12) . . . . ?
C24 C25 C26 N21 21.8(2) . . . . ?
C20 C25 C26 N21 -104.7(2) . . . . ?
C24 C25 C20 C203 179.16(15) . . . . ?
C26 C25 C20 C203 -57.80(19) . . . . ?
C24 C25 C20 C201 -59.7(2) . . . . ?
C26 C25 C20 C201 63.3(2) . . . . ?
C24 C25 C20 C202 59.6(2) . . . . ?
C26 C25 C20 C202 -177.36(15) . . . . ?
N4 Zn1 O3 C30 -126.93(12) . . . . ?
C1 Zn1 O3 C30 84.18(13) . . . . ?
N21 Zn1 O3 C30 -11.21(11) . . . . ?
Na1 Zn1 O3 C30 -142.40(13) . . . . ?
N4 Zn1 O3 Na1 15.47(5) . . . . ?
C1 Zn1 O3 Na1 -133.43(6) . . . . ?
N21 Zn1 O3 Na1 131.18(5) . . . . ?
N51A Na1 O3 C30 -25.4(3) . . . . ?
N4 Na1 O3 C30 112.08(17) . . . . ?
N54A Na1 O3 C30 -110.0(3) . . . . ?
N51 Na1 O3 C30 -26.5(3) . . . . ?
N54 Na1 O3 C30 -112.7(3) . . . . ?
C452 Na1 O3 C30 60.65(17) . . . . ?
Zn1 Na1 O3 C30 124.82(18) . . . . ?
C53 Na1 O3 C30 -82.50(19) . . . . ?
N51A Na1 O3 Zn1 -150.2(2) . . . . ?
N4 Na1 O3 Zn1 -12.74(4) . . . . ?
N54A Na1 O3 Zn1 125.2(2) . . . . ?
N51 Na1 O3 Zn1 -151.3(2) . . . . ?
N54 Na1 O3 Zn1 122.5(2) . . . . ?
C452 Na1 O3 Zn1 -64.17(5) . . . . ?
C53 Na1 O3 Zn1 152.68(9) . . . . ?
Zn1 O3 C30 C22 8.0(2) . . . . ?
Na1 O3 C30 C22 -109.52(19) . . . . ?
Zn1 O3 C30 C31 -173.47(12) . . . . ?
Na1 O3 C30 C31 69.0(2) . . . . ?
N21 C22 C30 O3 4.1(3) . . . . ?
C23 C22 C30 O3 -165.49(17) . . . . ?
N21 C22 C30 C31 -174.37(16) . . . . ?
C23 C22 C30 C31 16.1(3) . . . . ?
O3 C30 C31 C32 35.5(3) . . . . ?
C22 C30 C31 C32 -145.97(19) . . . . ?
O3 C30 C31 C36 -139.63(18) . . . . ?
C22 C30 C31 C36 38.9(3) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
C30 C31 C32 C33 -175.47(19) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C31 -1.1(4) . . . . ?
C32 C31 C36 C35 1.0(3) . . . . ?
C30 C31 C36 C35 176.14(19) . . . . ?
C1 Zn1 N4 C45 -130.03(13) . . . . ?
O3 Zn1 N4 C45 96.43(12) . . . . ?
N21 Zn1 N4 C45 16.57(14) . . . . ?
Na1 Zn1 N4 C45 110.68(13) . . . . ?
C1 Zn1 N4 C41 7.15(17) . . . . ?
O3 Zn1 N4 C41 -126.39(11) . . . . ?
N21 Zn1 N4 C41 153.74(11) . . . . ?
Na1 Zn1 N4 C41 -112.14(12) . . . . ?
C1 Zn1 N4 Na1 119.29(9) . . . . ?
O3 Zn1 N4 Na1 -14.25(5) . . . . ?
N21 Zn1 N4 Na1 -94.11(6) . . . . ?
O3 Na1 N4 C45 -104.75(11) . . . . ?
N51A Na1 N4 C45 10.3(4) . . . . ?
N54A Na1 N4 C45 127.3(3) . . . . ?
N51 Na1 N4 C45 18.2(4) . . . . ?
N54 Na1 N4 C45 137.8(3) . . . . ?
C452 Na1 N4 C45 -20.37(10) . . . . ?
Zn1 Na1 N4 C45 -118.09(12) . . . . ?
C53 Na1 N4 C45 122.0(3) . . . . ?
O3 Na1 N4 C41 125.31(11) . . . . ?
N51A Na1 N4 C41 -119.6(4) . . . . ?
N54A Na1 N4 C41 -2.7(3) . . . . ?
N51 Na1 N4 C41 -111.8(4) . . . . ?
N54 Na1 N4 C41 7.9(3) . . . . ?
C452 Na1 N4 C41 -150.30(13) . . . . ?
Zn1 Na1 N4 C41 111.98(12) . . . . ?
C53 Na1 N4 C41 -7.9(3) . . . . ?
O3 Na1 N4 Zn1 13.34(5) . . . . ?
N51A Na1 N4 Zn1 128.4(4) . . . . ?
N54A Na1 N4 Zn1 -114.6(3) . . . . ?
N51 Na1 N4 Zn1 136.3(3) . . . . ?
N54 Na1 N4 Zn1 -104.1(3) . . . . ?
C452 Na1 N4 Zn1 97.72(7) . . . . ?
C53 Na1 N4 Zn1 -119.9(3) . . . . ?
C45 N4 C41 C412 -161.88(14) . . . . ?
Zn1 N4 C41 C412 60.62(15) . . . . ?
Na1 N4 C41 C412 -35.80(16) . . . . ?
C45 N4 C41 C42 -45.0(2) . . . . ?
Zn1 N4 C41 C42 177.52(12) . . . . ?
Na1 N4 C41 C42 81.10(16) . . . . ?
C45 N4 C41 C411 78.8(2) . . . . ?
Zn1 N4 C41 C411 -58.71(18) . . . . ?
Na1 N4 C41 C411 -155.13(13) . . . . ?
N4 C41 C42 C43 51.6(2) . . . . ?
C412 C41 C42 C43 168.61(15) . . . . ?
C411 C41 C42 C43 -75.21(19) . . . . ?
C41 C42 C43 C44 -57.4(2) . . . . ?
C42 C43 C44 C45 57.2(2) . . . . ?
C41 N4 C45 C452 161.75(13) . . . . ?
Zn1 N4 C45 C452 -63.31(16) . . . . ?
Na1 N4 C45 C452 34.64(15) . . . . ?
C41 N4 C45 C44 45.0(2) . . . . ?
Zn1 N4 C45 C44 179.96(11) . . . . ?
Na1 N4 C45 C44 -82.10(15) . . . . ?
C41 N4 C45 C451 -79.10(19) . . . . ?
Zn1 N4 C45 C451 55.85(18) . . . . ?
Na1 N4 C45 C451 153.79(12) . . . . ?
C43 C44 C45 N4 -51.3(2) . . . . ?
C43 C44 C45 C452 -168.89(16) . . . . ?
C43 C44 C45 C451 76.0(2) . . . . ?
N4 C45 C452 Na1 -25.44(11) . . . . ?
C44 C45 C452 Na1 94.97(13) . . . . ?
C451 C45 C452 Na1 -149.03(13) . . . . ?
O3 Na1 C452 C45 105.35(10) . . . . ?
N51A Na1 C452 C45 -140.9(3) . . . . ?
N4 Na1 C452 C45 18.69(9) . . . . ?
N54A Na1 C452 C45 -93.9(6) . . . . ?
N51 Na1 C452 C45 -135.8(3) . . . . ?
N54 Na1 C452 C45 -95.7(8) . . . . ?
Zn1 Na1 C452 C45 63.40(9) . . . . ?
C53 Na1 C452 C45 -142.34(18) . . . . ?
O3 Na1 N51 C511 2.9(6) . . . . ?
N51A Na1 N51 C511 -8(4) . . . . ?
N4 Na1 N51 C511 -105.9(5) . . . . ?
N54A Na1 N51 C511 120.1(6) . . . . ?
N54 Na1 N51 C511 114.2(6) . . . . ?
C452 Na1 N51 C511 -77.0(5) . . . . ?
Zn1 Na1 N51 C511 -39.0(9) . . . . ?
C53 Na1 N51 C511 97.9(6) . . . . ?
O3 Na1 N51 C512 122.7(7) . . . . ?
N51A Na1 N51 C512 112(5) . . . . ?
N4 Na1 N51 C512 13.9(9) . . . . ?
N54A Na1 N51 C512 -120.1(8) . . . . ?
N54 Na1 N51 C512 -126.0(8) . . . . ?
C452 Na1 N51 C512 42.7(7) . . . . ?
Zn1 Na1 N51 C512 80.8(8) . . . . ?
C53 Na1 N51 C512 -142.3(8) . . . . ?
O3 Na1 N51 C52 -115.1(5) . . . . ?
N51A Na1 N51 C52 -126(5) . . . . ?
N4 Na1 N51 C52 136.0(4) . . . . ?
N54A Na1 N51 C52 2.0(6) . . . . ?
N54 Na1 N51 C52 -3.9(6) . . . . ?
C452 Na1 N51 C52 164.9(6) . . . . ?
Zn1 Na1 N51 C52 -157.0(3) . . . . ?
C53 Na1 N51 C52 -20.2(4) . . . . ?
O3 Na1 N54 C541 -27.7(6) . . . . ?
N51A Na1 N54 C541 -138.1(7) . . . . ?
N4 Na1 N54 C541 75.7(6) . . . . ?
N54A Na1 N54 C541 170(4) . . . . ?
N51 Na1 N54 C541 -142.8(7) . . . . ?
C452 Na1 N54 C541 175.4(5) . . . . ?
Zn1 Na1 N54 C541 20.6(7) . . . . ?
C53 Na1 N54 C541 -115.0(8) . . . . ?
O3 Na1 N54 C542 -152.7(10) . . . . ?
N51A Na1 N54 C542 97.0(11) . . . . ?
N4 Na1 N54 C542 -49.3(11) . . . . ?
N54A Na1 N54 C542 45(3) . . . . ?
N51 Na1 N54 C542 92.3(10) . . . . ?
C452 Na1 N54 C542 50.4(14) . . . . ?
Zn1 Na1 N54 C542 -104.4(10) . . . . ?
C53 Na1 N54 C542 120.0(11) . . . . ?
O3 Na1 N54 C53 87.3(5) . . . . ?
N51A Na1 N54 C53 -23.0(5) . . . . ?
N4 Na1 N54 C53 -169.3(3) . . . . ?
N54A Na1 N54 C53 -75(3) . . . . ?
N51 Na1 N54 C53 -27.7(5) . . . . ?
C452 Na1 N54 C53 -69.6(11) . . . . ?
Zn1 Na1 N54 C53 135.6(3) . . . . ?
C511 N51 C52 C53 -76.2(14) . . . . ?
C512 N51 C52 C53 161.7(11) . . . . ?
Na1 N51 C52 C53 35.4(7) . . . . ?
C541 N54 C53 C52 169.3(10) . . . . ?
C542 N54 C53 C52 -63.9(17) . . . . ?
Na1 N54 C53 C52 60.2(6) . . . . ?
C541 N54 C53 Na1 109.1(14) . . . . ?
C542 N54 C53 Na1 -124.2(16) . . . . ?
N51 C52 C53 N54 -72.3(11) . . . . ?
N51 C52 C53 Na1 -27.1(6) . . . . ?
O3 Na1 C53 N54 -104.9(5) . . . . ?
N51A Na1 C53 N54 151.2(6) . . . . ?
N4 Na1 C53 N54 24.5(6) . . . . ?
N54A Na1 C53 N54 16.2(9) . . . . ?
N51 Na1 C53 N54 144.6(6) . . . . ?
C452 Na1 C53 N54 153.0(5) . . . . ?
Zn1 Na1 C53 N54 -71.5(5) . . . . ?
O3 Na1 C53 C52 129.3(3) . . . . ?
N51A Na1 C53 C52 25.4(4) . . . . ?
N4 Na1 C53 C52 -101.3(3) . . . . ?
N54A Na1 C53 C52 -109.6(6) . . . . ?
N51 Na1 C53 C52 18.8(4) . . . . ?
N54 Na1 C53 C52 -125.8(6) . . . . ?
C452 Na1 C53 C52 27.3(4) . . . . ?
Zn1 Na1 C53 C52 162.7(2) . . . . ?
O3 Na1 N51A C513 24.4(7) . . . . ?
N4 Na1 N51A C513 -78.2(8) . . . . ?
N54A Na1 N51A C513 143.5(8) . . . . ?
N51 Na1 N51A C513 -166(5) . . . . ?
N54 Na1 N51A C513 137.3(7) . . . . ?
C452 Na1 N51A C513 -54.9(7) . . . . ?
Zn1 Na1 N51A C513 -12.7(10) . . . . ?
C53 Na1 N51A C513 123.9(8) . . . . ?
O3 Na1 N51A C514 147.9(6) . . . . ?
N4 Na1 N51A C514 45.2(8) . . . . ?
N54A Na1 N51A C514 -93.1(7) . . . . ?
N51 Na1 N51A C514 -42(5) . . . . ?
N54 Na1 N51A C514 -99.3(7) . . . . ?
C452 Na1 N51A C514 68.5(7) . . . . ?
Zn1 Na1 N51A C514 110.8(7) . . . . ?
C53 Na1 N51A C514 -112.6(7) . . . . ?
O3 Na1 N51A C52A -93.6(6) . . . . ?
N4 Na1 N51A C52A 163.8(4) . . . . ?
N54A Na1 N51A C52A 25.5(6) . . . . ?
N51 Na1 N51A C52A 76(5) . . . . ?
N54 Na1 N51A C52A 19.3(6) . . . . ?
C452 Na1 N51A C52A -172.9(6) . . . . ?
Zn1 Na1 N51A C52A -130.7(4) . . . . ?
C53 Na1 N51A C52A 5.9(4) . . . . ?
O3 Na1 N54A C543 -10.9(6) . . . . ?
N51A Na1 N54A C543 -118.4(6) . . . . ?
N4 Na1 N54A C543 101.1(5) . . . . ?
N51 Na1 N54A C543 -122.9(6) . . . . ?
N54 Na1 N54A C543 8(3) . . . . ?
C452 Na1 N54A C543 -168.2(4) . . . . ?
Zn1 Na1 N54A C543 42.5(7) . . . . ?
C53 Na1 N54A C543 -82.6(6) . . . . ?
O3 Na1 N54A C544 -125.1(11) . . . . ?
N51A Na1 N54A C544 127.4(12) . . . . ?
N4 Na1 N54A C544 -13.0(12) . . . . ?
N51 Na1 N54A C544 122.9(12) . . . . ?
N54 Na1 N54A C544 -106(4) . . . . ?
C452 Na1 N54A C544 77.7(13) . . . . ?
Zn1 Na1 N54A C544 -71.7(12) . . . . ?
C53 Na1 N54A C544 163.2(13) . . . . ?
O3 Na1 N54A C53A 104.2(5) . . . . ?
N51A Na1 N54A C53A -3.3(6) . . . . ?
N4 Na1 N54A C53A -143.7(4) . . . . ?
N51 Na1 N54A C53A -7.8(6) . . . . ?
N54 Na1 N54A C53A 123(4) . . . . ?
C452 Na1 N54A C53A -53.0(10) . . . . ?
Zn1 Na1 N54A C53A 157.6(4) . . . . ?
C53 Na1 N54A C53A 32.6(3) . . . . ?
C543 N54A C53A C52A 84.9(14) . . . . ?
C544 N54A C53A C52A -161.9(14) . . . . ?
Na1 N54A C53A C52A -21.1(7) . . . . ?
N54A C53A C52A N51A 50.4(11) . . . . ?
C513 N51A C52A C53A -173.1(9) . . . . ?
C514 N51A C52A C53A 67.6(15) . . . . ?
Na1 N51A C52A C53A -49.7(8) . . . . ?
