#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:51:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179993 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/87/7028784.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_7028784
loop_
_publ_author_name
'Wojtaszak, Jakub'
'Mierzwicki, Krzysztof'
'Szafert, Sławomir'
'Gulia, Nurbey'
'Ejfler, Jolanta'
_publ_section_title
;
 Homoleptic aminophenolates of Zn, Mg and Ca. Synthesis, structure, DFT
 studies and polymerization activity in ROP of lactides.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2424
_journal_page_last               2436
_journal_paper_doi               10.1039/c3dt52868e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C40 H64 N2 O6 Zn, C H2 Cl2'
_chemical_formula_sum            'C41 H66 Cl2 N2 O6 Zn'
_chemical_formula_weight         819.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.403(4)
_cell_length_b                   19.279(4)
_cell_length_c                   25.718(5)
_cell_measurement_temperature    100(2)
_cell_volume                     8541(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       '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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43167
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1180P)²+55.4160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                4984
_reflns_number_total             7540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52868e.txt
_cod_data_source_block           szaf
_cod_original_cell_volume        8540(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7028784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.5000 0.22224(4) 0.7500 0.0199(2) Uani 1 2 d S . .
N1 N 0.4010(2) 0.1918(2) 0.68378(17) 0.0257(10) Uani 1 1 d . . .
O1 O 0.5497(2) 0.26924(19) 0.70557(15) 0.0302(9) Uani 1 1 d . . .
O2 O 0.4346(2) 0.0932(3) 0.78244(18) 0.0512(13) Uani 1 1 d . . .
C1 C 0.5115(3) 0.2976(3) 0.6561(2) 0.0259(11) Uani 1 1 d . . .
C2 C 0.4455(3) 0.2644(3) 0.6190(2) 0.0281(12) Uani 1 1 d . . .
C3 C 0.4040(3) 0.2953(3) 0.5675(2) 0.0326(13) Uani 1 1 d . . .
H1 H 0.3587 0.2727 0.5435 0.039 Uiso 1 1 calc R . .
C4 C 0.4266(3) 0.3576(3) 0.5505(2) 0.0249(11) Uani 1 1 d . . .
C5 C 0.4950(3) 0.3877(3) 0.5875(2) 0.0241(11) Uani 1 1 d . . .
H2 H 0.5134 0.4291 0.5763 0.029 Uiso 1 1 calc R . .
C6 C 0.5375(3) 0.3602(3) 0.6399(2) 0.0240(11) Uani 1 1 d . . .
C7 C 0.3857(3) 0.3911(3) 0.4940(2) 0.0284(12) Uani 1 1 d . . .
C8 C 0.3608(3) 0.4660(3) 0.5016(2) 0.0358(13) Uani 1 1 d . . .
H3A H 0.3257 0.4649 0.5227 0.054 Uiso 1 1 calc R . .
H3B H 0.3340 0.4868 0.4650 0.054 Uiso 1 1 calc R . .
H3C H 0.4068 0.4936 0.5217 0.054 Uiso 1 1 calc R . .
C9 C 0.3134(4) 0.3512(3) 0.4594(2) 0.0460(17) Uani 1 1 d . . .
H4A H 0.3278 0.3034 0.4542 0.069 Uiso 1 1 calc R . .
H4B H 0.2901 0.3736 0.4231 0.069 Uiso 1 1 calc R . .
H4C H 0.2760 0.3509 0.4787 0.069 Uiso 1 1 calc R . .
C10 C 0.4407(4) 0.3938(3) 0.4612(2) 0.0399(15) Uani 1 1 d . . .
H5A H 0.4572 0.3467 0.4563 0.060 Uiso 1 1 calc R . .
H5B H 0.4864 0.4218 0.4815 0.060 Uiso 1 1 calc R . .
H5C H 0.4139 0.4148 0.4247 0.060 Uiso 1 1 calc R . .
C11 C 0.6112(3) 0.3966(3) 0.6781(2) 0.0285(12) Uani 1 1 d . . .
C12 C 0.6811(3) 0.3469(3) 0.6911(3) 0.0417(15) Uani 1 1 d . . .
H6A H 0.6883 0.3337 0.6564 0.063 Uiso 1 1 calc R . .
H6B H 0.6713 0.3052 0.7094 0.063 Uiso 1 1 calc R . .
H6C H 0.7280 0.3700 0.7156 0.063 Uiso 1 1 calc R . .
C13 C 0.5995(4) 0.4184(3) 0.7321(2) 0.0367(14) Uani 1 1 d . . .
H7A H 0.6465 0.4415 0.7566 0.055 Uiso 1 1 calc R . .
H7B H 0.5890 0.3772 0.7507 0.055 Uiso 1 1 calc R . .
H7C H 0.5554 0.4504 0.7233 0.055 Uiso 1 1 calc R . .
C14 C 0.6306(4) 0.4623(3) 0.6524(3) 0.0433(16) Uani 1 1 d . . .
H8A H 0.6386 0.4506 0.6178 0.065 Uiso 1 1 calc R . .
H8B H 0.6780 0.4833 0.6785 0.065 Uiso 1 1 calc R . .
H8C H 0.5876 0.4954 0.6446 0.065 Uiso 1 1 calc R . .
C15 C 0.4222(4) 0.1933(3) 0.6323(2) 0.0345(13) Uani 1 1 d . . .
H9A H 0.3773 0.1768 0.6004 0.041 Uiso 1 1 calc R . .
H9B H 0.4657 0.1607 0.6373 0.041 Uiso 1 1 calc R . .
C16 C 0.3382(3) 0.2421(3) 0.6776(3) 0.0389(14) Uani 1 1 d . . .
H10A H 0.2917 0.2281 0.6466 0.058 Uiso 1 1 calc R . .
H10B H 0.3547 0.2883 0.6701 0.058 Uiso 1 1 calc R . .
H10C H 0.3265 0.2435 0.7119 0.058 Uiso 1 1 calc R . .
C17 C 0.3744(4) 0.1201(3) 0.6880(3) 0.0448(16) Uani 1 1 d . . .
H11A H 0.4129 0.0869 0.6836 0.054 Uiso 1 1 calc R . .
H11B H 0.3245 0.1120 0.6573 0.054 Uiso 1 1 calc R . .
C18 C 0.3636(5) 0.1063(4) 0.7436(3) 0.057(2) Uani 1 1 d . . .
H12 H 0.3443 0.1504 0.7547 0.068 Uiso 1 1 calc R . .
O3 O 0.3080(3) 0.0574(3) 0.7378(2) 0.0646(15) Uani 1 1 d . . .
C19 C 0.4125(5) 0.0472(6) 0.8201(4) 0.084(3) Uani 1 1 d . . .
H13A H 0.4104 0.0737 0.8525 0.101 Uiso 1 1 calc R . .
H13B H 0.4511 0.0095 0.8338 0.101 Uiso 1 1 calc R . .
C20 C 0.3350(5) 0.0176(5) 0.7886(3) 0.068(2) Uani 1 1 d . . .
H14A H 0.3392 -0.0322 0.7807 0.082 Uiso 1 1 calc R . .
H14B H 0.2994 0.0228 0.8095 0.082 Uiso 1 1 calc R . .
Zn2 Zn 0.0000 0.22061(4) 0.7500 0.0244(2) Uani 1 2 d S . .
N2 N 0.1015(3) 0.1910(2) 0.73564(19) 0.0331(11) Uani 1 1 d . . .
O4 O -0.0452(3) 0.2729(3) 0.6821(2) 0.0633(16) Uani 1 1 d . . .
O5 O 0.0663(3) 0.1128(3) 0.8189(2) 0.0698(17) Uani 1 1 d . . .
C21 C -0.0032(4) 0.3037(4) 0.6555(3) 0.052(2) Uani 1 1 d . . .
C22 C 0.0616(4) 0.2685(4) 0.6509(3) 0.0518(18) Uani 1 1 d . . .
C23 C 0.1086(4) 0.3051(5) 0.6263(3) 0.072(3) Uani 1 1 d . . .
H21 H 0.1576 0.2861 0.6294 0.087 Uiso 1 1 calc R . .
C24 C 0.0860(4) 0.3672(3) 0.5978(3) 0.0394(15) Uani 1 1 d . . .
C25 C 0.0142(4) 0.3923(3) 0.5955(3) 0.0385(15) Uani 1 1 d . . .
H22 H -0.0059 0.4316 0.5727 0.046 Uiso 1 1 calc R . .
C26 C -0.0305(3) 0.3643(3) 0.6240(2) 0.0289(12) Uani 1 1 d . . .
C27 C 0.1307(4) 0.3996(3) 0.5638(3) 0.0518(19) Uani 1 1 d . . .
C28 C 0.1250(4) 0.4782(3) 0.5624(3) 0.0445(16) Uani 1 1 d . . .
H23A H 0.1495 0.4966 0.6001 0.067 Uiso 1 1 calc R . .
H23B H 0.0703 0.4920 0.5478 0.067 Uiso 1 1 calc R . .
H23C H 0.1516 0.4967 0.5384 0.067 Uiso 1 1 calc R . .
C29 C 0.0890(7) 0.3777(5) 0.5007(4) 0.086(3) Uani 1 1 d . . .
H24A H 0.0898 0.3271 0.4975 0.129 Uiso 1 1 calc R . .
H24B H 0.1165 0.3985 0.4781 0.129 Uiso 1 1 calc R . .
H24C H 0.0351 0.3940 0.4875 0.129 Uiso 1 1 calc R . .
C30 C 0.2120(6) 0.3764(7) 0.5820(7) 0.151(7) Uani 1 1 d . . .
H25A H 0.2386 0.3893 0.6209 0.226 Uiso 1 1 calc R . .
H25B H 0.2380 0.3985 0.5589 0.226 Uiso 1 1 calc R . .
H25C H 0.2137 0.3259 0.5782 0.226 Uiso 1 1 calc R . .
C31 C -0.1076(4) 0.3968(3) 0.6218(3) 0.0443(17) Uani 1 1 d . . .
C32 C -0.1255(5) 0.4636(4) 0.5858(4) 0.078(3) Uani 1 1 d . . .
H26A H -0.1748 0.4834 0.5852 0.117 Uiso 1 1 calc R . .
H26B H -0.1292 0.4521 0.5479 0.117 Uiso 1 1 calc R . .
H26C H -0.0838 0.4974 0.6017 0.117 Uiso 1 1 calc R . .
C33 C -0.1012(4) 0.4190(3) 0.6808(3) 0.0534(19) Uani 1 1 d . . .
H27A H -0.1504 0.4397 0.6796 0.080 Uiso 1 1 calc R . .
H27B H -0.0594 0.4532 0.6950 0.080 Uiso 1 1 calc R . .
H27C H -0.0896 0.3784 0.7052 0.080 Uiso 1 1 calc R . .
C34 C -0.1738(4) 0.3455(5) 0.5981(3) 0.064(2) Uani 1 1 d . . .
H28A H -0.2225 0.3668 0.5972 0.096 Uiso 1 1 calc R . .
H28B H -0.1636 0.3039 0.6214 0.096 Uiso 1 1 calc R . .
H28C H -0.1779 0.3327 0.5603 0.096 Uiso 1 1 calc R . .
C35 C 0.0838(5) 0.1945(4) 0.6737(3) 0.0545(18) Uani 1 1 d . . .
H29A H 0.0405 0.1625 0.6547 0.065 Uiso 1 1 calc R . .
H29B H 0.1299 0.1790 0.6655 0.065 Uiso 1 1 calc R . .
C36 C 0.1608(5) 0.2377(6) 0.7613(5) 0.118(5) Uani 1 1 d . . .
H30A H 0.2079 0.2238 0.7545 0.176 Uiso 1 1 calc R . .
H30B H 0.1712 0.2380 0.8014 0.176 Uiso 1 1 calc R . .
H30C H 0.1452 0.2843 0.7462 0.176 Uiso 1 1 calc R . .
C37 C 0.1180(5) 0.1142(4) 0.7483(3) 0.063(2) Uani 1 1 d . . .
H31A H 0.0741 0.0869 0.7231 0.076 Uiso 1 1 calc R . .
H31B H 0.1651 0.1014 0.7402 0.076 Uiso 1 1 calc R . .
O6 O 0.1956(4) 0.1022(5) 0.8460(2) 0.128(4) Uani 1 1 d . . .
C39 C 0.0964(7) 0.1232(8) 0.8789(4) 0.122(5) Uani 1 1 d . . .
H32A H 0.0670 0.0953 0.8971 0.147 Uiso 1 1 calc R . .
H32B H 0.0936 0.1727 0.8883 0.147 Uiso 1 1 calc R . .
C40 C 0.1786(6) 0.0995(10) 0.8962(4) 0.169(8) Uani 1 1 d . . .
H33A H 0.2134 0.1306 0.9248 0.203 Uiso 1 1 calc R . .
H33B H 0.1842 0.0517 0.9111 0.203 Uiso 1 1 calc R . .
C38 C 0.1298(6) 0.0947(4) 0.8059(3) 0.069(2) Uani 1 1 d . . .
H34 H 0.1248 0.0431 0.8032 0.083 Uiso 1 1 calc R . .
C41A C 0.9279(5) 0.2605(5) 0.4790(5) 0.078(3) Uani 0.69(2) 1 d P A 1
H40A H 0.9679 0.2425 0.4649 0.094 Uiso 0.69(2) 1 calc PR A 1
H40B H 0.9539 0.2828 0.5155 0.094 Uiso 0.69(2) 1 calc PR A 1
Cl1A Cl 0.8651(3) 0.1937(4) 0.4838(2) 0.0687(18) Uani 0.69(2) 1 d P A 1
Cl2A Cl 0.8650(3) 0.3198(4) 0.4311(4) 0.113(2) Uani 0.69(2) 1 d P A 1
C41B C 0.9279(5) 0.2605(5) 0.4790(5) 0.078(3) Uani 0.31(2) 1 d P A 2
H41A H 0.9394 0.2339 0.4499 0.094 Uiso 0.31(2) 1 calc PR A 2
H41B H 0.9770 0.2636 0.5112 0.094 Uiso 0.31(2) 1 calc PR A 2
Cl1B Cl 0.9029(19) 0.3476(10) 0.4529(7) 0.114(9) Uani 0.31(2) 1 d P A 2
Cl2B Cl 0.8651(12) 0.2118(13) 0.4993(12) 0.148(9) Uani 0.31(2) 1 d P 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'
Zn Zn 0.2839 1.4301 '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'
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
O1 Zn1 O1 123.8(2) 2_656 .
O1 Zn1 N1 96.20(16) 2_656 2_656
O1 Zn1 N1 98.99(16) . 2_656
O1 Zn1 N1 98.99(16) 2_656 .
O1 Zn1 N1 96.20(16) . .
N1 Zn1 N1 147.4(2) 2_656 .
C16 N1 C17 110.8(5) . .
C16 N1 C15 109.2(4) . .
C17 N1 C15 106.0(4) . .
C16 N1 Zn1 109.2(3) . .
C17 N1 Zn1 114.6(3) . .
C15 N1 Zn1 106.8(3) . .
C1 O1 Zn1 124.0(3) . .
C18 O2 C19 100.2(5) . .
O1 C1 C2 120.0(5) . .
O1 C1 C6 120.8(5) . .
C2 C1 C6 119.2(5) . .
C3 C2 C1 120.0(5) . .
C3 C2 C15 119.6(5) . .
C1 C2 C15 120.3(5) . .
C4 C3 C2 122.6(5) . .
C4 C3 H1 118.7 . .
C2 C3 H1 118.7 . .
C3 C4 C5 115.9(5) . .
C3 C4 C7 124.4(5) . .
C5 C4 C7 119.5(5) . .
C6 C5 C4 123.8(5) . .
C6 C5 H2 118.1 . .
C4 C5 H2 118.1 . .
C5 C6 C1 118.3(5) . .
C5 C6 C11 120.6(5) . .
C1 C6 C11 121.0(4) . .
C9 C7 C4 112.2(5) . .
C9 C7 C10 107.8(5) . .
C4 C7 C10 109.9(4) . .
C9 C7 C8 107.9(5) . .
C4 C7 C8 110.2(4) . .
C10 C7 C8 108.7(5) . .
C7 C8 H3A 109.5 . .
C7 C8 H3B 109.5 . .
H3A C8 H3B 109.5 . .
C7 C8 H3C 109.5 . .
H3A C8 H3C 109.5 . .
H3B C8 H3C 109.5 . .
C7 C9 H4A 109.5 . .
C7 C9 H4B 109.5 . .
H4A C9 H4B 109.5 . .
C7 C9 H4C 109.5 . .
H4A C9 H4C 109.5 . .
H4B C9 H4C 109.5 . .
C7 C10 H5A 109.5 . .
C7 C10 H5B 109.5 . .
H5A C10 H5B 109.5 . .
C7 C10 H5C 109.5 . .
H5A C10 H5C 109.5 . .
H5B C10 H5C 109.5 . .
C14 C11 C6 113.0(4) . .
C14 C11 C13 107.0(5) . .
C6 C11 C13 109.2(4) . .
C14 C11 C12 107.8(5) . .
C6 C11 C12 109.6(5) . .
C13 C11 C12 110.2(5) . .
C11 C12 H6A 109.5 . .
C11 C12 H6B 109.5 . .
H6A C12 H6B 109.5 . .
C11 C12 H6C 109.5 . .
H6A C12 H6C 109.5 . .
H6B C12 H6C 109.5 . .
C11 C13 H7A 109.5 . .
C11 C13 H7B 109.5 . .
H7A C13 H7B 109.5 . .
C11 C13 H7C 109.5 . .
H7A C13 H7C 109.5 . .
H7B C13 H7C 109.5 . .
C11 C14 H8A 109.5 . .
C11 C14 H8B 109.5 . .
H8A C14 H8B 109.5 . .
C11 C14 H8C 109.5 . .
H8A C14 H8C 109.5 . .
H8B C14 H8C 109.5 . .
N1 C15 C2 113.5(5) . .
N1 C15 H9A 108.9 . .
C2 C15 H9A 108.9 . .
N1 C15 H9B 108.9 . .
C2 C15 H9B 108.9 . .
H9A C15 H9B 107.7 . .
N1 C16 H10A 109.5 . .
N1 C16 H10B 109.5 . .
H10A C16 H10B 109.5 . .
N1 C16 H10C 109.5 . .
H10A C16 H10C 109.5 . .
H10B C16 H10C 109.5 . .
N1 C17 C18 112.6(5) . .
N1 C17 H11A 109.1 . .
C18 C17 H11A 109.1 . .
N1 C17 H11B 109.1 . .
C18 C17 H11B 109.1 . .
H11A C17 H11B 107.8 . .
O3 C18 O2 116.3(6) . .
O3 C18 C17 110.9(5) . .
O2 C18 C17 108.0(6) . .
O3 C18 H12 107.0 . .
O2 C18 H12 107.0 . .
C17 C18 H12 107.0 . .
C18 O3 C20 105.2(5) . .
O2 C19 C20 107.9(6) . .
O2 C19 H13A 110.1 . .
C20 C19 H13A 110.1 . .
O2 C19 H13B 110.1 . .
C20 C19 H13B 110.1 . .
H13A C19 H13B 108.4 . .
O3 C20 C19 104.4(6) . .
O3 C20 H14A 110.9 . .
C19 C20 H14A 110.9 . .
O3 C20 H14B 110.9 . .
C19 C20 H14B 110.9 . .
H14A C20 H14B 108.9 . .
O4 Zn2 O4 117.1(4) 2_556 .
O4 Zn2 N2 100.0(2) 2_556 .
O4 Zn2 N2 96.25(17) . .
O4 Zn2 N2 96.25(17) 2_556 2_556
O4 Zn2 N2 100.0(2) . 2_556
N2 Zn2 N2 148.5(3) . 2_556
C36 N2 C35 108.3(6) . .
C36 N2 C37 117.6(7) . .
C35 N2 C37 102.8(5) . .
C36 N2 Zn2 109.8(4) . .
C35 N2 Zn2 107.3(4) . .
C37 N2 Zn2 110.4(4) . .
C21 O4 Zn2 123.5(4) . .
C38 O5 C39 104.7(7) . .
O4 C21 C26 120.7(5) . .
O4 C21 C22 119.1(6) . .
C26 C21 C22 119.3(5) . .
C21 C22 C23 117.5(6) . .
C21 C22 C35 122.0(6) . .
C23 C22 C35 120.4(6) . .
C24 C23 C22 122.9(6) . .
C24 C23 H21 118.5 . .
C22 C23 H21 118.5 . .
C25 C24 C23 115.3(5) . .
C25 C24 C27 121.9(5) . .
C23 C24 C27 122.1(6) . .
C26 C25 C24 125.0(5) . .
C26 C25 H22 117.5 . .
C24 C25 H22 117.5 . .
C25 C26 C21 117.9(5) . .
C25 C26 C31 122.3(5) . .
C21 C26 C31 119.7(5) . .
C30 C27 C28 111.4(8) . .
C30 C27 C24 112.7(6) . .
C28 C27 C24 112.1(5) . .
C30 C27 C29 108.3(9) . .
C28 C27 C29 103.7(6) . .
C24 C27 C29 108.2(6) . .
C27 C28 H23A 109.5 . .
C27 C28 H23B 109.5 . .
H23A C28 H23B 109.5 . .
C27 C28 H23C 109.5 . .
H23A C28 H23C 109.5 . .
H23B C28 H23C 109.5 . .
C27 C29 H24A 109.5 . .
C27 C29 H24B 109.5 . .
H24A C29 H24B 109.5 . .
C27 C29 H24C 109.5 . .
H24A C29 H24C 109.5 . .
H24B C29 H24C 109.5 . .
C27 C30 H25A 109.5 . .
C27 C30 H25B 109.5 . .
H25A C30 H25B 109.5 . .
C27 C30 H25C 109.5 . .
H25A C30 H25C 109.5 . .
H25B C30 H25C 109.5 . .
C34 C31 C26 110.4(6) . .
C34 C31 C33 110.5(5) . .
C26 C31 C33 109.2(5) . .
C34 C31 C32 109.2(6) . .
C26 C31 C32 111.0(5) . .
C33 C31 C32 106.4(6) . .
C31 C32 H26A 109.5 . .
C31 C32 H26B 109.5 . .
H26A C32 H26B 109.5 . .
C31 C32 H26C 109.5 . .
H26A C32 H26C 109.5 . .
H26B C32 H26C 109.5 . .
C31 C33 H27A 109.5 . .
C31 C33 H27B 109.5 . .
H27A C33 H27B 109.5 . .
C31 C33 H27C 109.5 . .
H27A C33 H27C 109.5 . .
H27B C33 H27C 109.5 . .
C31 C34 H28A 109.5 . .
C31 C34 H28B 109.5 . .
H28A C34 H28B 109.5 . .
C31 C34 H28C 109.5 . .
H28A C34 H28C 109.5 . .
H28B C34 H28C 109.5 . .
N2 C35 C22 111.9(6) . .
N2 C35 H29A 109.2 . .
C22 C35 H29A 109.2 . .
N2 C35 H29B 109.2 . .
C22 C35 H29B 109.2 . .
H29A C35 H29B 107.9 . .
N2 C36 H30A 109.5 . .
N2 C36 H30B 109.5 . .
H30A C36 H30B 109.5 . .
N2 C36 H30C 109.5 . .
H30A C36 H30C 109.5 . .
H30B C36 H30C 109.5 . .
C38 C37 N2 114.3(6) . .
C38 C37 H31A 108.7 . .
N2 C37 H31A 108.7 . .
C38 C37 H31B 108.7 . .
N2 C37 H31B 108.7 . .
H31A C37 H31B 107.6 . .
C38 O6 C40 105.9(7) . .
O5 C39 C40 103.9(9) . .
O5 C39 H32A 111.0 . .
C40 C39 H32A 111.0 . .
O5 C39 H32B 111.0 . .
C40 C39 H32B 111.0 . .
H32A C39 H32B 109.0 . .
O6 C40 C39 104.0(8) . .
O6 C40 H33A 111.0 . .
C39 C40 H33A 111.0 . .
O6 C40 H33B 111.0 . .
C39 C40 H33B 111.0 . .
H33A C40 H33B 109.0 . .
O6 C38 O5 114.7(7) . .
O6 C38 C37 122.7(9) . .
O5 C38 C37 110.2(7) . .
O6 C38 H34 101.8 . .
O5 C38 H34 101.8 . .
C37 C38 H34 101.8 . .
Cl1A C41A Cl2A 103.6(5) . .
Cl1A C41A H40A 111.0 . .
Cl2A C41A H40A 111.0 . .
Cl1A C41A H40B 111.0 . .
Cl2A C41A H40B 111.0 . .
H40A C41A H40B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.923(4) 2_656
Zn1 O1 1.923(4) .
Zn1 N1 2.092(4) 2_656
Zn1 N1 2.092(4) .
N1 C16 1.474(7) .
N1 C17 1.483(7) .
N1 C15 1.505(7) .
O1 C1 1.334(6) .
O2 C18 1.360(8) .
O2 C19 1.473(9) .
C1 C2 1.407(7) .
C1 C6 1.415(7) .
C2 C3 1.407(8) .
C2 C15 1.512(8) .
C3 C4 1.392(8) .
C3 H1 0.9500 .
C4 C5 1.409(7) .
C4 C7 1.524(7) .
C5 C6 1.402(7) .
C5 H2 0.9500 .
C6 C11 1.536(7) .
C7 C9 1.523(8) .
C7 C10 1.531(8) .
C7 C8 1.547(8) .
C8 H3A 0.9800 .
C8 H3B 0.9800 .
C8 H3C 0.9800 .
C9 H4A 0.9800 .
C9 H4B 0.9800 .
C9 H4C 0.9800 .
C10 H5A 0.9800 .
C10 H5B 0.9800 .
C10 H5C 0.9800 .
C11 C14 1.527(8) .
C11 C13 1.538(8) .
C11 C12 1.543(8) .
C12 H6A 0.9800 .
C12 H6B 0.9800 .
C12 H6C 0.9800 .
C13 H7A 0.9800 .
C13 H7B 0.9800 .
C13 H7C 0.9800 .
C14 H8A 0.9800 .
C14 H8B 0.9800 .
C14 H8C 0.9800 .
C15 H9A 0.9900 .
C15 H9B 0.9900 .
C16 H10A 0.9800 .
C16 H10B 0.9800 .
C16 H10C 0.9800 .
C17 C18 1.535(9) .
C17 H11A 0.9900 .
C17 H11B 0.9900 .
C18 O3 1.359(8) .
C18 H12 1.0000 .
O3 C20 1.444(9) .
C19 C20 1.484(12) .
C19 H13A 0.9900 .
C19 H13B 0.9900 .
C20 H14A 0.9900 .
C20 H14B 0.9900 .
Zn2 O4 1.933(5) 2_556
Zn2 O4 1.933(5) .
Zn2 N2 2.106(4) .
Zn2 N2 2.106(4) 2_556
N2 C36 1.390(9) .
N2 C35 1.510(8) .
N2 C37 1.524(8) .
O4 C21 1.337(7) .
O5 C38 1.367(10) .
O5 C39 1.460(10) .
C21 C26 1.410(8) .
C21 C22 1.414(9) .
C22 C23 1.426(10) .
C22 C35 1.543(10) .
C23 C24 1.389(9) .
C23 H21 0.9500 .
C24 C25 1.388(8) .
C24 C27 1.529(8) .
C25 C26 1.388(8) .
C25 H22 0.9500 .
C26 C31 1.534(8) .
C27 C30 1.472(12) .
C27 C28 1.518(9) .
C27 C29 1.589(12) .
C28 H23A 0.9800 .
C28 H23B 0.9800 .
C28 H23C 0.9800 .
C29 H24A 0.9800 .
C29 H24B 0.9800 .
C29 H24C 0.9800 .
C30 H25A 0.9800 .
C30 H25B 0.9800 .
C30 H25C 0.9800 .
C31 C34 1.520(10) .
C31 C33 1.539(10) .
C31 C32 1.552(9) .
C32 H26A 0.9800 .
C32 H26B 0.9800 .
C32 H26C 0.9800 .
C33 H27A 0.9800 .
C33 H27B 0.9800 .
C33 H27C 0.9800 .
C34 H28A 0.9800 .
C34 H28B 0.9800 .
C34 H28C 0.9800 .
C35 H29A 0.9900 .
C35 H29B 0.9900 .
C36 H30A 0.9800 .
C36 H30B 0.9800 .
C36 H30C 0.9800 .
C37 C38 1.469(10) .
C37 H31A 0.9900 .
C37 H31B 0.9900 .
O6 C38 1.293(10) .
O6 C40 1.431(11) .
C39 C40 1.491(16) .
C39 H32A 0.9900 .
C39 H32B 0.9900 .
C40 H33A 0.9900 .
C40 H33B 0.9900 .
C38 H34 1.0000 .
C41A Cl1A 1.764(10) .
C41A Cl2A 1.778(10) .
C41A H40A 0.9900 .
C41A H40B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H6B O1 0.98 2.31 2.977(7) 124.4 .
C13 H7B O1 0.98 2.37 3.022(7) 123.5 .
C15 H9B O2 0.99 2.58 3.376(8) 137.5 2_656
C33 H27C O4 0.98 2.35 2.996(8) 123.1 .
C34 H28B O4 0.98 2.27 2.937(9) 124.5 .
C35 H29A O5 0.99 2.49 3.244(10) 133.0 2_556
C36 H30B O4 0.98 2.59 3.048(8) 108.6 2_556
C37 H31A O5 0.99 2.48 3.220(10) 131.7 2_556
C39 H32B O4 0.99 2.58 3.262(15) 125.8 2_556
C29 H24C Cl1B 0.98 2.45 3.26(4) 139.8 1_455
C39 H32B Cl2B 0.99 2.82 3.42(3) 119.2 2_656
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
O1 Zn1 N1 C16 29.0(4) 2_656
O1 Zn1 N1 C16 -96.6(4) .
N1 Zn1 N1 C16 145.8(4) 2_656
O1 Zn1 N1 C17 -95.9(4) 2_656
O1 Zn1 N1 C17 138.4(4) .
N1 Zn1 N1 C17 20.9(4) 2_656
O1 Zn1 N1 C15 147.0(3) 2_656
O1 Zn1 N1 C15 21.3(4) .
N1 Zn1 N1 C15 -96.2(3) 2_656
O1 Zn1 O1 C1 -78.5(4) 2_656
N1 Zn1 O1 C1 177.8(4) 2_656
N1 Zn1 O1 C1 26.7(4) .
Zn1 O1 C1 C2 -37.9(7) .
Zn1 O1 C1 C6 143.5(4) .
O1 C1 C2 C3 178.1(5) .
C6 C1 C2 C3 -3.3(8) .
O1 C1 C2 C15 -6.1(8) .
C6 C1 C2 C15 172.5(5) .
C1 C2 C3 C4 1.8(9) .
C15 C2 C3 C4 -174.0(5) .
C2 C3 C4 C5 1.3(8) .
C2 C3 C4 C7 176.8(5) .
C3 C4 C5 C6 -3.0(8) .
C7 C4 C5 C6 -178.8(5) .
C4 C5 C6 C1 1.6(8) .
C4 C5 C6 C11 -179.4(5) .
O1 C1 C6 C5 -179.8(5) .
C2 C1 C6 C5 1.6(8) .
O1 C1 C6 C11 1.2(8) .
C2 C1 C6 C11 -177.4(5) .
C3 C4 C7 C9 4.0(8) .
C5 C4 C7 C9 179.4(5) .
C3 C4 C7 C10 -116.0(6) .
C5 C4 C7 C10 59.4(7) .
C3 C4 C7 C8 124.3(6) .
C5 C4 C7 C8 -60.3(6) .
C5 C6 C11 C14 -0.4(7) .
C1 C6 C11 C14 178.6(5) .
C5 C6 C11 C13 118.5(5) .
C1 C6 C11 C13 -62.5(6) .
C5 C6 C11 C12 -120.6(5) .
C1 C6 C11 C12 58.3(7) .
C16 N1 C15 C2 56.5(6) .
C17 N1 C15 C2 175.9(5) .
Zn1 N1 C15 C2 -61.4(5) .
C3 C2 C15 N1 -121.3(6) .
C1 C2 C15 N1 62.9(7) .
C16 N1 C17 C18 -71.4(7) .
C15 N1 C17 C18 170.3(6) .
Zn1 N1 C17 C18 52.7(7) .
C19 O2 C18 O3 -25.6(9) .
C19 O2 C18 C17 -151.1(7) .
N1 C17 C18 O3 151.2(6) .
N1 C17 C18 O2 -80.2(7) .
O2 C18 O3 C20 19.6(9) .
C17 C18 O3 C20 143.6(7) .
C18 O2 C19 C20 20.9(10) .
C18 O3 C20 C19 -3.7(10) .
O2 C19 C20 O3 -11.0(11) .
O4 Zn2 N2 C36 -24.7(7) 2_556
O4 Zn2 N2 C36 94.3(7) .
N2 Zn2 N2 C36 -144.7(7) 2_556
O4 Zn2 N2 C35 -142.1(4) 2_556
O4 Zn2 N2 C35 -23.2(4) .
N2 Zn2 N2 C35 97.8(4) 2_556
O4 Zn2 N2 C37 106.6(5) 2_556
O4 Zn2 N2 C37 -134.4(5) .
N2 Zn2 N2 C37 -13.5(4) 2_556
O4 Zn2 O4 C21 77.3(6) 2_556
N2 Zn2 O4 C21 -27.3(6) .
N2 Zn2 O4 C21 179.7(6) 2_556
Zn2 O4 C21 C26 -150.3(6) .
Zn2 O4 C21 C22 41.0(10) .
O4 C21 C22 C23 -175.0(8) .
C26 C21 C22 C23 16.1(12) .
O4 C21 C22 C35 2.3(12) .
C26 C21 C22 C35 -166.6(7) .
C21 C22 C23 C24 -12.4(13) .
C35 C22 C23 C24 170.3(8) .
C22 C23 C24 C25 0.9(13) .
C22 C23 C24 C27 -170.0(8) .
C23 C24 C25 C26 7.3(11) .
C27 C24 C25 C26 178.2(7) .
C24 C25 C26 C21 -3.4(10) .
C24 C25 C26 C31 177.0(7) .
O4 C21 C26 C25 -177.5(7) .
C22 C21 C26 C25 -8.8(11) .
O4 C21 C26 C31 2.1(11) .
C22 C21 C26 C31 170.8(7) .
C25 C24 C27 C30 166.4(9) .
C23 C24 C27 C30 -23.3(13) .
C25 C24 C27 C28 39.9(10) .
C23 C24 C27 C28 -149.9(8) .
C25 C24 C27 C29 -73.8(9) .
C23 C24 C27 C29 96.5(9) .
C25 C26 C31 C34 119.8(7) .
C21 C26 C31 C34 -59.8(8) .
C25 C26 C31 C33 -118.5(6) .
C21 C26 C31 C33 61.9(8) .
C25 C26 C31 C32 -1.5(10) .
C21 C26 C31 C32 178.9(7) .
C36 N2 C35 C22 -57.3(8) .
C37 N2 C35 C22 177.6(6) .
Zn2 N2 C35 C22 61.2(6) .
C21 C22 C35 N2 -60.3(10) .
C23 C22 C35 N2 117.0(8) .
C36 N2 C37 C38 67.0(9) .
C35 N2 C37 C38 -174.3(7) .
Zn2 N2 C37 C38 -60.0(8) .
C38 O5 C39 C40 -7.5(13) .
C38 O6 C40 C39 -26.3(16) .
O5 C39 C40 O6 20.2(16) .
C40 O6 C38 O5 23.5(14) .
C40 O6 C38 C37 161.9(11) .
C39 O5 C38 O6 -9.8(11) .
C39 O5 C38 C37 -153.2(9) .
N2 C37 C38 O6 -82.6(11) .
N2 C37 C38 O5 57.4(10) .
