#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:42:47 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/00/1550062.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_1550062
loop_
_publ_author_name
'McKeown, Paul'
'McCormick, Strachan N.'
'Mahon, Mary F.'
'Jones, Matthew D.'
_publ_section_title
;
 Highly active Mg(ii) and Zn(ii) complexes for the ring opening
 polymerisation of lactide
;
_journal_issue                   44
_journal_name_full               'Polymer Chemistry'
_journal_page_first              5339
_journal_paper_doi               10.1039/C8PY01369A
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         '2(C20 H22 Cl4 N4 O2 Zn), C7 H8'
_chemical_formula_sum            'C47 H52 Cl8 N8 O4 Zn2'
_chemical_formula_weight         1207.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-20 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                105.712(2)
_cell_angle_beta                 94.301(2)
_cell_angle_gamma                104.647(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3788(3)
_cell_length_b                   11.6856(2)
_cell_length_c                   21.1747(5)
_cell_measurement_reflns_used    11249
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.0070
_cell_measurement_theta_min      4.0620
_cell_volume                     2590.97(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.201
_diffrn_reflns_theta_min         4.027
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       cube
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10229
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0348P)²+2.3939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9305
_reflns_number_total             10229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8py01369a2.cif
_cod_data_source_block           Zn_3_2
_cod_depositor_comments
'Adding full bibliography for 1550055--1550064.cif.'
_cod_database_code               1550062
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.414
_shelx_estimated_absorpt_t_max   0.617
_oxdiff_exptl_absorpt_empirical_full_min 0.818
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19391(3) -0.01000(3) 0.74886(2) 0.02766(8) Uani 1 1 d . . . . .
Cl1 Cl 0.31399(6) 0.39503(6) 0.91250(3) 0.04136(15) Uani 1 1 d . . . . .
O1 O 0.30237(16) 0.15966(15) 0.81479(8) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.3222(2) -0.08515(19) 0.78742(10) 0.0321(4) Uani 1 1 d . . . . .
C1 C 0.3640(2) 0.1741(2) 0.87106(12) 0.0266(5) Uani 1 1 d . . . . .
Zn2 Zn 0.64787(3) 0.40937(3) 0.75748(2) 0.02181(7) Uani 1 1 d . . . . .
Cl2 Cl 0.60507(8) 0.25494(7) 1.07082(3) 0.04964(18) Uani 1 1 d . . . . .
O2 O 0.28206(16) -0.02511(16) 0.66821(8) 0.0320(4) Uani 1 1 d . . . . .
N2 N 0.1057(2) -0.22098(19) 0.69842(11) 0.0358(5) Uani 1 1 d . . . . .
H2A H 0.130(3) -0.227(3) 0.6556(17) 0.047(9) Uiso 1 1 d . . . . .
C2 C 0.3837(2) 0.2847(2) 0.92521(12) 0.0286(5) Uani 1 1 d . . . . .
Cl3 Cl 0.43434(6) -0.11446(6) 0.57467(3) 0.04027(14) Uani 1 1 d . . . . .
O3 O 0.81291(15) 0.38274(16) 0.73392(8) 0.0287(3) Uani 1 1 d . . . . .
N3 N 0.07491(19) 0.06007(18) 0.69918(10) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.4539(2) 0.3089(2) 0.98547(12) 0.0306(5) Uani 1 1 d . . . . .
H3 H 0.463145 0.383833 1.019740 0.037 Uiso 1 1 calc R U . . .
Cl4 Cl 0.21876(7) 0.09333(8) 0.41866(3) 0.0545(2) Uani 1 1 d . . . . .
O4 O 0.69092(15) 0.59178(14) 0.75836(8) 0.0268(3) Uani 1 1 d . . . . .
N4 N 0.0502(2) -0.0044(2) 0.81413(11) 0.0342(5) Uani 1 1 d . . . . .
H4A H -0.016(3) -0.072(3) 0.7977(17) 0.047(9) Uiso 1 1 d . . . . .
C4 C 0.5111(2) 0.2223(2) 0.99565(12) 0.0337(5) Uani 1 1 d . . . . .
Cl5 Cl 1.07364(5) 0.40601(6) 0.74649(3) 0.03669(14) Uani 1 1 d . . . . .
N5 N 0.58039(18) 0.34297(17) 0.65613(10) 0.0266(4) Uani 1 1 d . . . . .
C5 C 0.4952(2) 0.1128(2) 0.94671(12) 0.0326(5) Uani 1 1 d . . . . .
H5 H 0.534946 0.054277 0.954275 0.039 Uiso 1 1 calc R U . . .
Cl6 Cl 1.00392(8) 0.31647(10) 0.48045(4) 0.0622(2) Uani 1 1 d . . . . .
N6 N 0.44578(18) 0.39643(19) 0.75940(11) 0.0286(4) Uani 1 1 d . . . . .
H6A H 0.424(3) 0.360(3) 0.7903(16) 0.042(9) Uiso 1 1 d . . . . .
C6 C 0.4214(2) 0.0862(2) 0.88587(12) 0.0286(5) Uani 1 1 d . . . . .
Cl7 Cl 0.67337(7) 0.80286(6) 0.71479(3) 0.04026(15) Uani 1 1 d . . . . .
N7 N 0.70570(16) 0.47709(17) 0.86083(9) 0.0227(4) Uani 1 1 d . . . . .
C7 C 0.4048(2) -0.0353(2) 0.83864(12) 0.0324(5) Uani 1 1 d . . . . .
H7 H 0.459592 -0.080919 0.846589 0.039 Uiso 1 1 calc R U . . .
Cl8 Cl 0.79524(7) 1.05839(6) 0.97415(3) 0.04197(15) Uani 1 1 d . . . . .
N8 N 0.61435(19) 0.23060(18) 0.78372(11) 0.0283(4) Uani 1 1 d . . . . .
H8C H 0.544(3) 0.212(3) 0.7973(14) 0.031(7) Uiso 1 1 d . . . . .
C8 C 0.3135(3) -0.2097(2) 0.74475(14) 0.0420(6) Uani 1 1 d . . . . .
H8A H 0.361643 -0.249917 0.768042 0.050 Uiso 1 1 calc R U . . .
H8B H 0.347398 -0.204374 0.703581 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1807(3) -0.2847(2) 0.72794(15) 0.0451(7) Uani 1 1 d . . . . .
H9A H 0.172996 -0.366873 0.696257 0.054 Uiso 1 1 calc R U . . .
H9B H 0.150100 -0.297859 0.768709 0.054 Uiso 1 1 calc R U . . .
C10 C -0.0267(3) -0.2842(3) 0.68783(17) 0.0507(7) Uani 1 1 d . . . . .
H10A H -0.043549 -0.367506 0.656564 0.076 Uiso 1 1 calc R U . . .
H10B H -0.072530 -0.236706 0.669643 0.076 Uiso 1 1 calc R U . . .
H10C H -0.052233 -0.290509 0.730242 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2590(2) -0.0028(2) 0.61316(12) 0.0284(5) Uani 1 1 d . . . . .
C12 C 0.3287(2) -0.0351(2) 0.56139(12) 0.0320(5) Uani 1 1 d . . . . .
C13 C 0.3160(3) -0.0083(2) 0.50242(13) 0.0378(6) Uani 1 1 d . . . . .
H13 H 0.364828 -0.031304 0.469358 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2298(3) 0.0534(3) 0.49235(12) 0.0386(6) Uani 1 1 d . . . . .
C15 C 0.1549(2) 0.0820(2) 0.53835(13) 0.0352(6) Uani 1 1 d . . . . .
H15 H 0.094563 0.121246 0.529564 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1668(2) 0.0534(2) 0.59851(12) 0.0299(5) Uani 1 1 d . . . . .
C17 C 0.0803(2) 0.0807(2) 0.64307(12) 0.0304(5) Uani 1 1 d . . . . .
H17 H 0.021715 0.117680 0.629203 0.036 Uiso 1 1 calc R U . . .
C18 C -0.0261(2) 0.0846(2) 0.73489(13) 0.0342(5) Uani 1 1 d . . . . .
H18A H -0.101099 0.013781 0.717107 0.041 Uiso 1 1 calc R U . . .
H18B H -0.044456 0.159690 0.728783 0.041 Uiso 1 1 calc R U . . .
C19 C 0.0110(3) 0.1033(2) 0.80779(13) 0.0361(6) Uani 1 1 d . . . . .
H19A H 0.079381 0.180319 0.827056 0.043 Uiso 1 1 calc R U . . .
H19B H -0.059236 0.110839 0.831901 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0851(3) 0.0019(3) 0.88348(14) 0.0482(7) Uani 1 1 d . . . . .
H20A H 0.154259 0.075916 0.904626 0.072 Uiso 1 1 calc R U . . .
H20B H 0.109446 -0.072236 0.884748 0.072 Uiso 1 1 calc R U . . .
H20C H 0.015066 0.006266 0.907321 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8502(2) 0.3686(2) 0.67767(12) 0.0261(5) Uani 1 1 d . . . . .
C22 C 0.9762(2) 0.3760(2) 0.67283(13) 0.0298(5) Uani 1 1 d . . . . .
C23 C 1.0240(2) 0.3618(2) 0.61402(14) 0.0370(6) Uani 1 1 d . . . . .
H23 H 1.108949 0.368862 0.613644 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9457(3) 0.3372(3) 0.55566(14) 0.0399(6) Uani 1 1 d . . . . .
C25 C 0.8240(3) 0.3277(2) 0.55599(13) 0.0365(6) Uani 1 1 d . . . . .
H25 H 0.771825 0.310560 0.515379 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7745(2) 0.3427(2) 0.61558(12) 0.0287(5) Uani 1 1 d . . . . .
C27 C 0.6437(2) 0.3300(2) 0.60884(12) 0.0306(5) Uani 1 1 d . . . . .
H27 H 0.601266 0.310235 0.565173 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4491(2) 0.3316(3) 0.64001(13) 0.0362(6) Uani 1 1 d . . . . .
H28A H 0.412763 0.263012 0.598581 0.043 Uiso 1 1 calc R U . . .
H28B H 0.439505 0.409277 0.632869 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3831(2) 0.3064(2) 0.69626(14) 0.0372(6) Uani 1 1 d . . . . .
H29A H 0.297646 0.310607 0.688279 0.045 Uiso 1 1 calc R U . . .
H29B H 0.379748 0.221807 0.697952 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4209(3) 0.5169(3) 0.77242(19) 0.0514(8) Uani 1 1 d . . . . .
H30A H 0.457460 0.559397 0.741515 0.077 Uiso 1 1 calc R U . . .
H30B H 0.456664 0.567369 0.818125 0.077 Uiso 1 1 calc R U . . .
H30C H 0.331853 0.504640 0.766346 0.077 Uiso 1 1 calc R U . . .
C31 C 0.7131(2) 0.6896(2) 0.80724(11) 0.0237(4) Uani 1 1 d . . . . .
C32 C 0.7107(2) 0.8048(2) 0.79640(12) 0.0279(5) Uani 1 1 d . . . . .
C33 C 0.7341(2) 0.9151(2) 0.84604(13) 0.0315(5) Uani 1 1 d . . . . .
H33 H 0.730406 0.988507 0.835846 0.038 Uiso 1 1 calc R U . . .
C34 C 0.7633(2) 0.9176(2) 0.91136(12) 0.0301(5) Uani 1 1 d . . . . .
C35 C 0.7663(2) 0.8107(2) 0.92601(12) 0.0278(5) Uani 1 1 d . . . . .
H35 H 0.786112 0.813643 0.970928 0.033 Uiso 1 1 calc R U . . .
C36 C 0.7407(2) 0.6976(2) 0.87597(11) 0.0240(4) Uani 1 1 d . . . . .
C37 C 0.7386(2) 0.5895(2) 0.89752(11) 0.0242(4) Uani 1 1 d . . . . .
H37 H 0.764323 0.603861 0.943424 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7020(2) 0.3793(2) 0.89266(12) 0.0273(5) Uani 1 1 d . . . . .
H38A H 0.624324 0.360901 0.911092 0.033 Uiso 1 1 calc R U . . .
H38B H 0.771409 0.407356 0.929559 0.033 Uiso 1 1 calc R U . . .
C39 C 0.7106(2) 0.2637(2) 0.84128(13) 0.0307(5) Uani 1 1 d . . . . .
H39A H 0.792551 0.279161 0.827059 0.037 Uiso 1 1 calc R U . . .
H39B H 0.699762 0.194393 0.860814 0.037 Uiso 1 1 calc R U . . .
C40 C 0.6199(3) 0.1229(2) 0.73021(15) 0.0419(6) Uani 1 1 d . . . . .
H40A H 0.695851 0.144020 0.711557 0.063 Uiso 1 1 calc R U . . .
H40B H 0.548920 0.099309 0.695346 0.063 Uiso 1 1 calc R U . . .
H40C H 0.618520 0.053428 0.747946 0.063 Uiso 1 1 calc R U . . .
C41 C 1.0440(7) 0.6391(8) 0.9049(4) 0.0530(16) Uani 0.5 1 d . . P . .
H41A H 1.130694 0.658547 0.899078 0.080 Uiso 0.5 1 calc R U P . .
H41B H 1.020942 0.716293 0.920170 0.080 Uiso 0.5 1 calc R U P . .
H41C H 0.992827 0.587511 0.862494 0.080 Uiso 0.5 1 calc R U P . .
C42 C 1.0247(3) 0.5697(3) 0.95597(18) 0.0512(8) Uani 1 1 d D . . . .
H42 H 1.041(7) 0.615(7) 0.925(3) 0.04(3) Uiso 0.5 1 d D . P . .
C43 C 1.0259(3) 0.4476(3) 0.93770(17) 0.0510(7) Uani 1 1 d . . . . .
H43 H 1.043918 0.411067 0.895069 0.061 Uiso 1 1 calc R U . . .
C44 C 1.0013(3) 0.3785(3) 0.98071(18) 0.0523(8) Uani 1 1 d . . . . .
H44 H 1.001906 0.294268 0.967337 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4324(4) 0.5052(6) 0.5162(3) 0.075(3) Uani 0.5 1 d G U P A -1
C52 C 0.5454(5) 0.5816(5) 0.5521(2) 0.048(2) Uani 0.5 1 d G U P A -1
H52 H 0.548941 0.640080 0.593783 0.057 Uiso 0.5 1 calc R U P A -1
C53 C 0.6531(4) 0.5724(6) 0.5269(3) 0.074(2) Uani 0.5 1 d G U P A -1
H53 H 0.730331 0.624569 0.551440 0.089 Uiso 0.5 1 calc R U P A -1
C54 C 0.6479(7) 0.4867(7) 0.4659(3) 0.078(4) Uani 0.5 1 d G U P A -1
H54 H 0.721547 0.480442 0.448722 0.094 Uiso 0.5 1 calc R U P A -1
C55 C 0.5349(9) 0.4103(6) 0.4300(2) 0.102(3) Uani 0.5 1 d G U P A -1
H55 H 0.531375 0.351826 0.388345 0.123 Uiso 0.5 1 calc R U P A -1
C56 C 0.4272(6) 0.4196(5) 0.4552(3) 0.106(5) Uani 0.5 1 d G U P A -1
H56 H 0.349983 0.367336 0.430686 0.127 Uiso 0.5 1 calc R U P A -1
C57 C 0.3188(11) 0.5168(15) 0.5419(9) 0.134(6) Uani 0.5 1 d . U P A -1
H57A H 0.264166 0.531081 0.508685 0.201 Uiso 0.5 1 calc R U P A -1
H57B H 0.338172 0.586691 0.582695 0.201 Uiso 0.5 1 calc R U P A -1
H57C H 0.277953 0.440238 0.551571 0.201 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O2 Zn1 O1 102.27(7) . .
O2 Zn1 N3 86.52(7) . .
O1 Zn1 N3 97.80(7) . .
O2 Zn1 N1 86.35(8) . .
O1 Zn1 N1 84.70(7) . .
N3 Zn1 N1 172.81(8) . .
O2 Zn1 N4 162.95(8) . .
O1 Zn1 N4 88.57(8) . .
N3 Zn1 N4 78.92(8) . .
N1 Zn1 N4 107.96(8) . .
O2 Zn1 N2 82.78(8) . .
O1 Zn1 N2 162.03(7) . .
N3 Zn1 N2 99.73(8) . .
N1 Zn1 N2 78.38(8) . .
N4 Zn1 N2 90.92(8) . .
C1 O1 Zn1 125.69(15) . .
C7 N1 C8 119.5(2) . .
C7 N1 Zn1 129.08(17) . .
C8 N1 Zn1 111.35(16) . .
O1 C1 C2 121.2(2) . .
O1 C1 C6 124.9(2) . .
C2 C1 C6 113.8(2) . .
O3 Zn2 O4 95.71(7) . .
O3 Zn2 N5 87.78(7) . .
O4 Zn2 N5 93.18(7) . .
O3 Zn2 N7 95.55(7) . .
O4 Zn2 N7 86.70(7) . .
N5 Zn2 N7 176.67(7) . .
O3 Zn2 N8 86.40(7) . .
O4 Zn2 N8 165.88(7) . .
N5 Zn2 N8 100.87(8) . .
N7 Zn2 N8 79.19(7) . .
O3 Zn2 N6 165.12(7) . .
O4 Zn2 N6 92.59(7) . .
N5 Zn2 N6 79.44(8) . .
N7 Zn2 N6 97.24(7) . .
N8 Zn2 N6 88.56(8) . .
C11 O2 Zn1 131.28(16) . .
C10 N2 C9 112.7(2) . .
C10 N2 Zn1 124.75(19) . .
C9 N2 Zn1 106.51(16) . .
C10 N2 H2A 107(2) . .
C9 N2 H2A 104(2) . .
Zn1 N2 H2A 99(2) . .
C3 C2 C1 124.2(2) . .
C3 C2 Cl1 118.74(19) . .
C1 C2 Cl1 117.04(18) . .
C21 O3 Zn2 127.96(15) . .
C17 N3 C18 118.6(2) . .
C17 N3 Zn1 127.89(18) . .
C18 N3 Zn1 113.52(15) . .
C2 C3 C4 119.1(2) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C31 O4 Zn2 129.42(14) . .
C20 N4 C19 113.0(2) . .
C20 N4 Zn1 117.23(18) . .
C19 N4 Zn1 102.60(15) . .
C20 N4 H4A 106(2) . .
C19 N4 H4A 107(2) . .
Zn1 N4 H4A 111(2) . .
C5 C4 C3 120.4(2) . .
C5 C4 Cl2 120.3(2) . .
C3 C4 Cl2 119.3(2) . .
C27 N5 C28 118.4(2) . .
C27 N5 Zn2 126.60(17) . .
C28 N5 Zn2 114.14(16) . .
C4 C5 C6 120.8(2) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C29 N6 C30 114.8(2) . .
C29 N6 Zn2 104.63(15) . .
C30 N6 Zn2 113.07(16) . .
C29 N6 H6A 106(2) . .
C30 N6 H6A 112(2) . .
Zn2 N6 H6A 106(2) . .
C5 C6 C1 121.6(2) . .
C5 C6 C7 116.6(2) . .
C1 C6 C7 121.8(2) . .
C37 N7 C38 118.26(19) . .
C37 N7 Zn2 127.91(15) . .
C38 N7 Zn2 113.80(14) . .
N1 C7 C6 124.9(2) . .
N1 C7 H7 117.5 . .
C6 C7 H7 117.5 . .
C40 N8 C39 112.8(2) . .
C40 N8 Zn2 115.09(16) . .
C39 N8 Zn2 101.99(14) . .
C40 N8 H8C 108.2(19) . .
C39 N8 H8C 107.4(19) . .
Zn2 N8 H8C 111.1(19) . .
N1 C8 C9 108.8(2) . .
N1 C8 H8A 109.9 . .
C9 C8 H8A 109.9 . .
N1 C8 H8B 109.9 . .
C9 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
N2 C9 C8 110.8(2) . .
N2 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 C12 119.5(2) . .
O2 C11 C16 125.0(2) . .
C12 C11 C16 115.5(2) . .
C13 C12 C11 123.8(3) . .
C13 C12 Cl3 119.1(2) . .
C11 C12 Cl3 117.07(19) . .
C12 C13 C14 118.3(3) . .
C12 C13 H13 120.9 . .
C14 C13 H13 120.9 . .
C15 C14 C13 121.4(2) . .
C15 C14 Cl4 120.5(2) . .
C13 C14 Cl4 118.1(2) . .
C14 C15 C16 120.3(3) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C11 120.5(2) . .
C15 C16 C17 117.1(2) . .
C11 C16 C17 122.4(2) . .
N3 C17 C16 126.5(2) . .
N3 C17 H17 116.7 . .
C16 C17 H17 116.7 . .
N3 C18 C19 109.0(2) . .
N3 C18 H18A 109.9 . .
C19 C18 H18A 109.9 . .
N3 C18 H18B 109.9 . .
C19 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
N4 C19 C18 108.1(2) . .
N4 C19 H19A 110.1 . .
C18 C19 H19A 110.1 . .
N4 C19 H19B 110.1 . .
C18 C19 H19B 110.1 . .
H19A C19 H19B 108.4 . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 C22 120.3(2) . .
O3 C21 C26 125.3(2) . .
C22 C21 C26 114.3(2) . .
C23 C22 C21 124.0(2) . .
C23 C22 Cl5 119.1(2) . .
C21 C22 Cl5 116.86(19) . .
C22 C23 C24 118.7(2) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 120.8(2) . .
C25 C24 Cl6 119.7(2) . .
C23 C24 Cl6 119.4(2) . .
C24 C25 C26 121.0(3) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C21 121.1(2) . .
C25 C26 C27 115.3(2) . .
C21 C26 C27 123.6(2) . .
N5 C27 C26 126.0(2) . .
N5 C27 H27 117.0 . .
C26 C27 H27 117.0 . .
N5 C28 C29 109.7(2) . .
N5 C28 H28A 109.7 . .
C29 C28 H28A 109.7 . .
N5 C28 H28B 109.7 . .
C29 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
N6 C29 C28 110.7(2) . .
N6 C29 H29A 109.5 . .
C28 C29 H29A 109.5 . .
N6 C29 H29B 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
N6 C30 H30A 109.5 . .
N6 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N6 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O4 C31 C32 120.2(2) . .
O4 C31 C36 125.7(2) . .
C32 C31 C36 114.1(2) . .
C33 C32 C31 124.3(2) . .
C33 C32 Cl7 118.52(18) . .
C31 C32 Cl7 117.20(17) . .
C32 C33 C34 119.0(2) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
C35 C34 C33 120.3(2) . .
C35 C34 Cl8 120.86(19) . .
C33 C34 Cl8 118.83(18) . .
C34 C35 C36 121.1(2) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C35 C36 C31 121.2(2) . .
C35 C36 C37 116.4(2) . .
C31 C36 C37 122.4(2) . .
N7 C37 C36 126.3(2) . .
N7 C37 H37 116.9 . .
C36 C37 H37 116.9 . .
N7 C38 C39 108.88(19) . .
N7 C38 H38A 109.9 . .
C39 C38 H38A 109.9 . .
N7 C38 H38B 109.9 . .
C39 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
N8 C39 C38 109.24(19) . .
N8 C39 H39A 109.8 . .
C38 C39 H39A 109.8 . .
N8 C39 H39B 109.8 . .
C38 C39 H39B 109.8 . .
H39A C39 H39B 108.3 . .
N8 C40 H40A 109.5 . .
N8 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N8 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42 C41 H42 5(9) . .
H41A C41 H42 105.2 . .
H41B C41 H42 109.8 . .
H41C C41 H42 113.4 . .
C43 C42 C44 118.6(3) . 2_767
C43 C42 C41 118.2(4) . .
C44 C42 C41 123.1(4) 2_767 .
C43 C42 H42 119(5) . .
C44 C42 H42 123(5) 2_767 .
C41 C42 H42 3(5) . .
C44 C43 C42 120.4(3) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C43 C44 C42 121.0(3) . 2_767
C43 C44 H44 119.5 . .
C42 C44 H44 119.5 2_767 .
C52 C51 C56 120.0 . .
C52 C51 C57 120.0(9) . .
C56 C51 C57 119.9(9) . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.0339(17) .
Zn1 O1 2.0995(17) .
Zn1 N3 2.103(2) .
Zn1 N1 2.104(2) .
Zn1 N4 2.221(2) .
Zn1 N2 2.321(2) .
Cl1 C2 1.742(2) .
O1 C1 1.283(3) .
N1 C7 1.275(3) .
N1 C8 1.464(3) .
C1 C2 1.431(3) .
C1 C6 1.435(3) .
Zn2 O3 2.0554(16) .
Zn2 O4 2.0574(15) .
Zn2 N5 2.0849(19) .
Zn2 N7 2.1050(19) .
Zn2 N8 2.2528(19) .
Zn2 N6 2.270(2) .
Cl2 C4 1.741(3) .
O2 C11 1.284(3) .
N2 C10 1.470(4) .
N2 C9 1.472(4) .
N2 H2A 0.96(3) .
C2 C3 1.373(3) .
Cl3 C12 1.743(3) .
O3 C21 1.277(3) .
N3 C17 1.277(3) .
N3 C18 1.468(3) .
C3 C4 1.387(4) .
C3 H3 0.9500 .
Cl4 C14 1.750(2) .
O4 C31 1.271(3) .
N4 C20 1.469(3) .
N4 C19 1.473(3) .
N4 H4A 0.91(4) .
C4 C5 1.371(4) .
Cl5 C22 1.742(3) .
N5 C27 1.275(3) .
N5 C28 1.472(3) .
C5 C6 1.397(3) .
C5 H5 0.9500 .
Cl6 C24 1.750(3) .
N6 C29 1.456(3) .
N6 C30 1.463(3) .
N6 H6A 0.89(3) .
C6 C7 1.456(3) .
Cl7 C32 1.741(2) .
N7 C37 1.274(3) .
N7 C38 1.469(3) .
C7 H7 0.9500 .
Cl8 C34 1.746(2) .
N8 C40 1.466(3) .
N8 C39 1.471(3) .
N8 H8C 0.87(3) .
C8 C9 1.503(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.425(3) .
C11 C16 1.428(4) .
C12 C13 1.373(4) .
C13 C14 1.392(4) .
C13 H13 0.9500 .
C14 C15 1.371(4) .
C15 C16 1.407(3) .
C15 H15 0.9500 .
C16 C17 1.448(4) .
C17 H17 0.9500 .
C18 C19 1.511(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.428(3) .
C21 C26 1.430(3) .
C22 C23 1.382(4) .
C23 C24 1.384(4) .
C23 H23 0.9500 .
C24 C25 1.362(4) .
C25 C26 1.406(3) .
C25 H25 0.9500 .
C26 C27 1.450(4) .
C27 H27 0.9500 .
C28 C29 1.511(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.432(3) .
C31 C36 1.438(3) .
C32 C33 1.373(3) .
C33 C34 1.389(4) .
C33 H33 0.9500 .
C34 C35 1.374(3) .
C35 C36 1.398(3) .
C35 H35 0.9500 .
C36 C37 1.450(3) .
C37 H37 0.9500 .
C38 C39 1.519(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.515(9) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C41 H42 0.56(2) .
C42 C43 1.377(5) .
C42 C44 1.401(5) 2_767
C42 H42 0.96(2) .
C43 C44 1.372(5) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C51 C57 1.463(15) .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
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
N2 H2A Cl6 0.96(3) 2.93(3) 3.667(2) 134(3) 2_656
N6 H6A Cl1 0.89(3) 2.93(3) 3.675(2) 142(3) .
N6 H6A O1 0.89(3) 2.61(3) 3.384(3) 146(3) .
C13 H13 Cl3 0.95 2.86 3.563(3) 131.2 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
_geom_torsion_site_symmetry_4
Zn1 O1 C1 C2 -148.63(18) . .
Zn1 O1 C1 C6 33.0(3) . .
O1 C1 C2 C3 -176.5(2) . .
C6 C1 C2 C3 2.1(3) . .
O1 C1 C2 Cl1 3.1(3) . .
C6 C1 C2 Cl1 -178.34(17) . .
C1 C2 C3 C4 0.5(4) . .
Cl1 C2 C3 C4 -179.08(19) . .
C2 C3 C4 C5 -1.6(4) . .
C2 C3 C4 Cl2 177.55(19) . .
C3 C4 C5 C6 0.0(4) . .
Cl2 C4 C5 C6 -179.2(2) . .
C4 C5 C6 C1 2.8(4) . .
C4 C5 C6 C7 -176.6(2) . .
O1 C1 C6 C5 174.8(2) . .
C2 C1 C6 C5 -3.7(3) . .
O1 C1 C6 C7 -5.7(4) . .
C2 C1 C6 C7 175.7(2) . .
C8 N1 C7 C6 -178.4(2) . .
Zn1 N1 C7 C6 5.2(4) . .
C5 C6 C7 N1 164.7(2) . .
C1 C6 C7 N1 -14.7(4) . .
C7 N1 C8 C9 135.1(3) . .
Zn1 N1 C8 C9 -47.9(3) . .
C10 N2 C9 C8 -173.8(2) . .
Zn1 N2 C9 C8 -33.5(3) . .
N1 C8 C9 N2 54.7(3) . .
Zn1 O2 C11 C12 -172.83(16) . .
Zn1 O2 C11 C16 7.2(4) . .
O2 C11 C12 C13 -175.9(2) . .
C16 C11 C12 C13 4.1(4) . .
O2 C11 C12 Cl3 4.7(3) . .
C16 C11 C12 Cl3 -175.32(17) . .
C11 C12 C13 C14 -0.3(4) . .
Cl3 C12 C13 C14 179.03(19) . .
C12 C13 C14 C15 -3.1(4) . .
C12 C13 C14 Cl4 177.27(19) . .
C13 C14 C15 C16 2.5(4) . .
Cl4 C14 C15 C16 -177.89(19) . .
C14 C15 C16 C11 1.6(4) . .
C14 C15 C16 C17 -177.0(2) . .
O2 C11 C16 C15 175.4(2) . .
C12 C11 C16 C15 -4.6(3) . .
O2 C11 C16 C17 -6.2(4) . .
C12 C11 C16 C17 173.9(2) . .
C18 N3 C17 C16 -174.9(2) . .
Zn1 N3 C17 C16 3.9(4) . .
C15 C16 C17 N3 178.9(2) . .
C11 C16 C17 N3 0.4(4) . .
C17 N3 C18 C19 -157.8(2) . .
Zn1 N3 C18 C19 23.2(2) . .
C20 N4 C19 C18 -178.3(2) . .
Zn1 N4 C19 C18 54.6(2) . .
N3 C18 C19 N4 -53.5(3) . .
Zn2 O3 C21 C22 167.36(16) . .
Zn2 O3 C21 C26 -13.8(3) . .
O3 C21 C22 C23 180.0(2) . .
C26 C21 C22 C23 1.1(3) . .
O3 C21 C22 Cl5 -0.5(3) . .
C26 C21 C22 Cl5 -179.49(16) . .
C21 C22 C23 C24 -1.0(4) . .
Cl5 C22 C23 C24 179.6(2) . .
C22 C23 C24 C25 0.3(4) . .
C22 C23 C24 Cl6 -179.0(2) . .
C23 C24 C25 C26 0.1(4) . .
Cl6 C24 C25 C26 179.4(2) . .
C24 C25 C26 C21 0.0(4) . .
C24 C25 C26 C27 -179.9(2) . .
O3 C21 C26 C25 -179.5(2) . .
C22 C21 C26 C25 -0.6(3) . .
O3 C21 C26 C27 0.5(4) . .
C22 C21 C26 C27 179.4(2) . .
C28 N5 C27 C26 177.5(2) . .
Zn2 N5 C27 C26 9.0(4) . .
C25 C26 C27 N5 -178.2(2) . .
C21 C26 C27 N5 1.9(4) . .
C27 N5 C28 C29 160.9(2) . .
Zn2 N5 C28 C29 -29.2(3) . .
C30 N6 C29 C28 79.3(3) . .
Zn2 N6 C29 C28 -45.2(2) . .
N5 C28 C29 N6 51.2(3) . .
Zn2 O4 C31 C32 -164.13(16) . .
Zn2 O4 C31 C36 15.1(3) . .
O4 C31 C32 C33 -179.6(2) . .
C36 C31 C32 C33 1.0(3) . .
O4 C31 C32 Cl7 1.3(3) . .
C36 C31 C32 Cl7 -178.10(17) . .
C31 C32 C33 C34 0.5(4) . .
Cl7 C32 C33 C34 179.67(19) . .
C32 C33 C34 C35 -1.2(4) . .
C32 C33 C34 Cl8 179.07(19) . .
C33 C34 C35 C36 0.2(4) . .
Cl8 C34 C35 C36 179.94(18) . .
C34 C35 C36 C31 1.5(4) . .
C34 C35 C36 C37 -176.1(2) . .
O4 C31 C36 C35 178.7(2) . .
C32 C31 C36 C35 -2.0(3) . .
O4 C31 C36 C37 -3.9(4) . .
C32 C31 C36 C37 175.4(2) . .
C38 N7 C37 C36 -175.9(2) . .
Zn2 N7 C37 C36 1.7(3) . .
C35 C36 C37 N7 172.7(2) . .
C31 C36 C37 N7 -4.8(4) . .
C37 N7 C38 C39 -158.0(2) . .
Zn2 N7 C38 C39 24.1(2) . .
C40 N8 C39 C38 177.3(2) . .
Zn2 N8 C39 C38 53.3(2) . .
N7 C38 C39 N8 -53.8(2) . .
C44 C42 C43 C44 0.4(5) 2_767 .
C41 C42 C43 C44 -175.9(4) . .
C42 C43 C44 C42 -0.4(5) . 2_767
C56 C51 C52 C53 0.0 . .
C57 C51 C52 C53 -178.6(10) . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C55 0.0 . .
C53 C54 C55 C56 0.0 . .
C54 C55 C56 C51 0.0 . .
C52 C51 C56 C55 0.0 . .
C57 C51 C56 C55 178.6(10) . .
