#------------------------------------------------------------------------------
#$Date: 2021-07-06 12:31:36 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563989.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_1563989
loop_
_publ_author_name
'Marandi, Farzin'
'Moeini, Keyvan'
'Alizadeh, Fereshteh'
'Mardani, Zahra'
'Quah, Ching Kheng'
'Loh, Wan-Sin'
'Woollins, J. Derek'
_publ_section_title
;
 Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence
 of β-diketone ligand; supported by structural, spectral, theoretical and
 docking studies
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              717
_journal_page_last               725
_journal_paper_doi               10.1016/j.ica.2018.07.014
_journal_volume                  482
_journal_year                    2018
_chemical_formula_moiety         'C70 H52 N2 O8 Zn2'
_chemical_formula_sum            'C70 H52 N2 O8 Zn2'
_chemical_formula_weight         1179.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.739(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8018(14)
_cell_length_b                   28.923(4)
_cell_length_c                   18.183(2)
_cell_measurement_reflns_used    5448
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.76
_cell_measurement_theta_min      2.24
_cell_volume                     5668.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            117745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.325
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.7693
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0544
_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)+(0.0317P)²+4.0170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5749
_reflns_number_total             12379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2018-482-717.cif
_cod_data_source_block           mo_fa3_0m
_cod_original_cell_volume        5668.6(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563989
_shelx_shelxl_version_number     2014/7
_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   0.586
_shelx_estimated_absorpt_t_max   0.954
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Zn1A Zn 0.67949(4) 0.41476(2) 0.28706(3) 0.06071(16) Uani 1 1 d . . . . .
O1A O 0.5036(2) 0.43663(10) 0.28660(15) 0.0663(8) Uani 1 1 d . . . . .
O2A O 0.7042(2) 0.46247(10) 0.20702(16) 0.0695(8) Uani 1 1 d . . . . .
O3A O 0.6229(3) 0.36133(10) 0.34727(15) 0.0720(8) Uani 1 1 d . . . . .
O4A O 0.7993(3) 0.37355(10) 0.24253(16) 0.0727(8) Uani 1 1 d . . . . .
N1A N 0.7929(3) 0.44770(11) 0.36595(17) 0.0558(8) Uani 1 1 d . . . . .
C1A C 0.2285(4) 0.48921(15) 0.2033(3) 0.0715(13) Uani 1 1 d . . . . .
H1AA H 0.2634 0.5129 0.1770 0.086 Uiso 1 1 calc R U . . .
C2A C 0.1018(4) 0.48717(17) 0.2068(3) 0.0822(14) Uani 1 1 d . . . . .
H2AA H 0.0520 0.5097 0.1835 0.099 Uiso 1 1 calc R U . . .
C3A C 0.0491(4) 0.45233(19) 0.2442(3) 0.0886(15) Uani 1 1 d . . . . .
H3AA H -0.0367 0.4505 0.2452 0.106 Uiso 1 1 calc R U . . .
C4A C 0.1225(5) 0.42022(18) 0.2802(3) 0.0856(15) Uani 1 1 d . . . . .
H4AA H 0.0866 0.3969 0.3068 0.103 Uiso 1 1 calc R U . . .
C5A C 0.2499(4) 0.42214(15) 0.2775(3) 0.0729(13) Uani 1 1 d . . . . .
H5AA H 0.2991 0.4000 0.3023 0.088 Uiso 1 1 calc R U . . .
C6A C 0.3048(4) 0.45646(14) 0.2384(2) 0.0568(11) Uani 1 1 d . . . . .
C7A C 0.4425(4) 0.45708(14) 0.2347(2) 0.0568(11) Uani 1 1 d . . . . .
C8A C 0.4946(4) 0.47826(14) 0.1758(2) 0.0635(11) Uani 1 1 d . . . . .
H8AA H 0.4406 0.4914 0.1398 0.076 Uiso 1 1 calc R U . . .
C9A C 0.6208(4) 0.48145(14) 0.1660(2) 0.0586(11) Uani 1 1 d . . . . .
C10A C 0.6631(4) 0.50895(15) 0.1025(2) 0.0614(11) Uani 1 1 d . . . . .
C11A C 0.7812(4) 0.50282(16) 0.0820(3) 0.0748(13) Uani 1 1 d . . . . .
H11A H 0.8339 0.4824 0.1084 0.090 Uiso 1 1 calc R U . . .
C12A C 0.8237(5) 0.5265(2) 0.0226(3) 0.0996(17) Uani 1 1 d . . . . .
H12A H 0.9030 0.5207 0.0077 0.119 Uiso 1 1 calc R U . . .
C13A C 0.7511(6) 0.5580(2) -0.0137(3) 0.0958(17) Uani 1 1 d . . . . .
H13A H 0.7808 0.5745 -0.0527 0.115 Uiso 1 1 calc R U . . .
C14A C 0.6352(6) 0.5653(2) 0.0067(3) 0.112(2) Uani 1 1 d . . . . .
H14A H 0.5853 0.5875 -0.0176 0.134 Uiso 1 1 calc R U . . .
C15A C 0.5899(5) 0.54012(19) 0.0637(3) 0.0988(17) Uani 1 1 d . . . . .
H15A H 0.5084 0.5445 0.0758 0.119 Uiso 1 1 calc R U . . .
C16A C 0.4875(5) 0.30084(18) 0.4246(3) 0.0844(15) Uani 1 1 d . . . . .
H16A H 0.4885 0.3321 0.4369 0.101 Uiso 1 1 calc R U . . .
C17A C 0.4111(5) 0.2714(3) 0.4603(3) 0.1049(18) Uani 1 1 d . . . . .
H17A H 0.3634 0.2825 0.4972 0.126 Uiso 1 1 calc R U . . .
C18A C 0.4058(6) 0.2260(3) 0.4412(4) 0.113(2) Uani 1 1 d . . . . .
H18A H 0.3545 0.2058 0.4649 0.135 Uiso 1 1 calc R U . . .
C19A C 0.4760(7) 0.2103(2) 0.3873(4) 0.126(2) Uani 1 1 d . . . . .
H19A H 0.4704 0.1794 0.3731 0.151 Uiso 1 1 calc R U . . .
C20A C 0.5552(5) 0.23936(18) 0.3534(3) 0.0987(17) Uani 1 1 d . . . . .
H20A H 0.6048 0.2278 0.3178 0.118 Uiso 1 1 calc R U . . .
C21A C 0.5616(4) 0.28552(16) 0.3718(3) 0.0661(12) Uani 1 1 d . . . . .
C22A C 0.6436(4) 0.31882(16) 0.3355(2) 0.0647(12) Uani 1 1 d . . . . .
C23A C 0.7342(4) 0.30342(15) 0.2914(2) 0.0678(12) Uani 1 1 d . . . . .
H23A H 0.7468 0.2716 0.2904 0.081 Uiso 1 1 calc R U . . .
C24A C 0.8085(4) 0.32974(16) 0.2487(2) 0.0619(11) Uani 1 1 d . . . . .
C25A C 0.9054(4) 0.30771(16) 0.2054(3) 0.0666(12) Uani 1 1 d . . . . .
C26A C 0.9325(5) 0.26159(17) 0.2071(3) 0.0867(15) Uani 1 1 d . . . . .
H26A H 0.8887 0.2419 0.2364 0.104 Uiso 1 1 calc R U . . .
C27A C 1.0241(5) 0.2440(2) 0.1658(3) 0.0981(18) Uani 1 1 d . . . . .
H27A H 1.0417 0.2125 0.1679 0.118 Uiso 1 1 calc R U . . .
C28A C 1.0883(5) 0.2714(3) 0.1226(4) 0.1061(19) Uani 1 1 d . . . . .
H28A H 1.1510 0.2593 0.0957 0.127 Uiso 1 1 calc R U . . .
C29A C 1.0608(6) 0.3170(2) 0.1186(3) 0.115(2) Uani 1 1 d . . . . .
H29A H 1.1028 0.3362 0.0876 0.138 Uiso 1 1 calc R U . . .
C30A C 0.9703(5) 0.33496(19) 0.1606(3) 0.0956(16) Uani 1 1 d . . . . .
H30A H 0.9534 0.3665 0.1582 0.115 Uiso 1 1 calc R U . . .
C31A C 0.8624(4) 0.42307(14) 0.4142(2) 0.0621(11) Uani 1 1 d . . . . .
H31A H 0.8557 0.3910 0.4122 0.075 Uiso 1 1 calc R U . . .
C32A C 0.9436(4) 0.44198(13) 0.4669(2) 0.0585(11) Uani 1 1 d . . . . .
H32A H 0.9897 0.4228 0.4994 0.070 Uiso 1 1 calc R U . . .
C33A C 0.9569(3) 0.48879(13) 0.4719(2) 0.0507(10) Uani 1 1 d . . . . .
C34A C 0.8837(5) 0.51437(14) 0.4222(3) 0.0841(15) Uani 1 1 d . . . . .
H34A H 0.8879 0.5465 0.4233 0.101 Uiso 1 1 calc R U . . .
C35A C 0.8050(5) 0.49284(15) 0.3712(3) 0.0804(15) Uani 1 1 d . . . . .
H35A H 0.7572 0.5112 0.3384 0.096 Uiso 1 1 calc R U . . .
Zn1B Zn 0.81238(4) 0.36375(2) 0.62558(3) 0.06030(16) Uani 1 1 d . . . . .
O1B O 0.8660(3) 0.33591(9) 0.53192(15) 0.0702(8) Uani 1 1 d . . . . .
O2B O 0.6923(2) 0.31212(10) 0.63249(16) 0.0712(8) Uani 1 1 d . . . . .
O3B O 0.9907(2) 0.38390(9) 0.63954(16) 0.0643(8) Uani 1 1 d . . . . .
O4B O 0.7945(3) 0.38081(10) 0.73228(16) 0.0690(8) Uani 1 1 d . . . . .
N1B N 0.7037(3) 0.41600(11) 0.57993(18) 0.0566(8) Uani 1 1 d . . . . .
C1B C 0.9416(5) 0.23349(17) 0.4322(3) 0.0908(16) Uani 1 1 d . . . . .
H1BA H 0.8837 0.2122 0.4472 0.109 Uiso 1 1 calc R U . . .
C2B C 1.0287(6) 0.2197(2) 0.3846(3) 0.110(2) Uani 1 1 d . . . . .
H2BA H 1.0293 0.1893 0.3679 0.132 Uiso 1 1 calc R U . . .
C3B C 1.1136(5) 0.2502(2) 0.3617(3) 0.0979(17) Uani 1 1 d . . . . .
H3BA H 1.1716 0.2408 0.3292 0.117 Uiso 1 1 calc R U . . .
C4B C 1.1134(5) 0.2944(2) 0.3865(3) 0.0902(16) Uani 1 1 d . . . . .
H4BA H 1.1715 0.3155 0.3712 0.108 Uiso 1 1 calc R U . . .
C5B C 1.0271(4) 0.30785(16) 0.4344(3) 0.0754(13) Uani 1 1 d . . . . .
H5BA H 1.0282 0.3381 0.4516 0.090 Uiso 1 1 calc R U . . .
C6B C 0.9390(4) 0.27774(14) 0.4577(2) 0.0554(10) Uani 1 1 d . . . . .
C7B C 0.8510(4) 0.29442(14) 0.5122(2) 0.0570(10) Uani 1 1 d . . . . .
C8B C 0.7632(4) 0.26482(14) 0.5386(2) 0.0614(11) Uani 1 1 d . . . . .
H8BA H 0.7531 0.2361 0.5160 0.074 Uiso 1 1 calc R U . . .
C9B C 0.6896(4) 0.27465(15) 0.5959(2) 0.0586(11) Uani 1 1 d . . . . .
C10B C 0.5994(4) 0.23922(15) 0.6201(2) 0.0611(11) Uani 1 1 d . . . . .
C11B C 0.5010(4) 0.25286(17) 0.6592(3) 0.0808(14) Uani 1 1 d . . . . .
H11B H 0.4912 0.2840 0.6704 0.097 Uiso 1 1 calc R U . . .
C12B C 0.4166(5) 0.2210(2) 0.6819(3) 0.0973(17) Uani 1 1 d . . . . .
H12B H 0.3495 0.2308 0.7075 0.117 Uiso 1 1 calc R U . . .
C13B C 0.4316(5) 0.1749(2) 0.6669(3) 0.0986(18) Uani 1 1 d . . . . .
H13B H 0.3749 0.1533 0.6823 0.118 Uiso 1 1 calc R U . . .
C14B C 0.5303(5) 0.16090(18) 0.6292(3) 0.0880(15) Uani 1 1 d . . . . .
H14B H 0.5417 0.1297 0.6195 0.106 Uiso 1 1 calc R U . . .
C15B C 0.6132(4) 0.19303(16) 0.6054(2) 0.0713(12) Uani 1 1 d . . . . .
H15B H 0.6794 0.1833 0.5791 0.086 Uiso 1 1 calc R U . . .
C16B C 1.2420(4) 0.37002(14) 0.6333(2) 0.0688(12) Uani 1 1 d . . . . .
H16B H 1.1897 0.3590 0.5945 0.083 Uiso 1 1 calc R U . . .
C17B C 1.3682(5) 0.36876(17) 0.6282(3) 0.0863(15) Uani 1 1 d . . . . .
H17B H 1.4008 0.3563 0.5865 0.104 Uiso 1 1 calc R U . . .
C18B C 1.4460(5) 0.38560(18) 0.6837(4) 0.0930(16) Uani 1 1 d . . . . .
H18B H 1.5314 0.3846 0.6799 0.112 Uiso 1 1 calc R U . . .
C19B C 1.3983(4) 0.40386(17) 0.7446(3) 0.0894(15) Uani 1 1 d . . . . .
H19B H 1.4512 0.4158 0.7824 0.107 Uiso 1 1 calc R U . . .
C20B C 1.2720(4) 0.40469(15) 0.7507(3) 0.0731(13) Uani 1 1 d . . . . .
H20B H 1.2401 0.4171 0.7927 0.088 Uiso 1 1 calc R U . . .
C21B C 1.1923(4) 0.38741(13) 0.6952(2) 0.0550(10) Uani 1 1 d . . . . .
C22B C 1.0551(4) 0.38664(12) 0.7000(3) 0.0551(10) Uani 1 1 d . . . . .
C23B C 1.0064(4) 0.38766(13) 0.7686(2) 0.0598(11) Uani 1 1 d . . . . .
H23B H 1.0625 0.3898 0.8094 0.072 Uiso 1 1 calc R U . . .
C24B C 0.8810(4) 0.38574(13) 0.7819(2) 0.0583(11) Uani 1 1 d . . . . .
C25B C 0.8422(4) 0.38894(13) 0.8590(2) 0.0582(11) Uani 1 1 d . . . . .
C26B C 0.9231(5) 0.40137(17) 0.9166(3) 0.0832(14) Uani 1 1 d . . . . .
H26B H 1.0053 0.4079 0.9082 0.100 Uiso 1 1 calc R U . . .
C27B C 0.8839(6) 0.40421(18) 0.9867(3) 0.0983(17) Uani 1 1 d . . . . .
H27B H 0.9396 0.4133 1.0252 0.118 Uiso 1 1 calc R U . . .
C28B C 0.7663(6) 0.39406(17) 1.0010(3) 0.0910(16) Uani 1 1 d . . . . .
H28B H 0.7409 0.3960 1.0488 0.109 Uiso 1 1 calc R U . . .
C29B C 0.6856(5) 0.38099(19) 0.9449(3) 0.0980(17) Uani 1 1 d . . . . .
H29B H 0.6043 0.3736 0.9542 0.118 Uiso 1 1 calc R U . . .
C30B C 0.7234(4) 0.37861(17) 0.8739(3) 0.0821(14) Uani 1 1 d . . . . .
H30B H 0.6669 0.3698 0.8357 0.099 Uiso 1 1 calc R U . . .
C31B C 0.6918(4) 0.45670(15) 0.6107(2) 0.0774(14) Uani 1 1 d . . . . .
H31B H 0.7382 0.4630 0.6544 0.093 Uiso 1 1 calc R U . . .
C32B C 0.6137(4) 0.49050(15) 0.5812(2) 0.0792(14) Uani 1 1 d . . . . .
H32B H 0.6089 0.5189 0.6047 0.095 Uiso 1 1 calc R U . . .
C33B C 0.5429(4) 0.48227(13) 0.5168(2) 0.0535(10) Uani 1 1 d . . . . .
C34B C 0.5567(4) 0.43978(14) 0.4846(2) 0.0615(11) Uani 1 1 d . . . . .
H34B H 0.5119 0.4325 0.4407 0.074 Uiso 1 1 calc R U . . .
C35B C 0.6367(4) 0.40825(14) 0.5177(2) 0.0627(11) Uani 1 1 d . . . . .
H35B H 0.6445 0.3797 0.4950 0.075 Uiso 1 1 calc R U . . .
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'
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
O4A Zn1A O1A 146.87(12) . .
O4A Zn1A O3A 89.42(12) . .
O1A Zn1A O3A 85.58(12) . .
O4A Zn1A O2A 89.77(12) . .
O1A Zn1A O2A 87.23(11) . .
O3A Zn1A O2A 165.55(12) . .
O4A Zn1A N1A 100.91(12) . .
O1A Zn1A N1A 112.22(12) . .
O3A Zn1A N1A 99.46(12) . .
O2A Zn1A N1A 94.86(12) . .
C7A O1A Zn1A 126.9(3) . .
C9A O2A Zn1A 126.7(3) . .
C22A O3A Zn1A 126.1(3) . .
C24A O4A Zn1A 127.9(3) . .
C35A N1A C31A 115.9(4) . .
C35A N1A Zn1A 124.2(3) . .
C31A N1A Zn1A 119.9(3) . .
C2A C1A C6A 120.9(4) . .
C2A C1A H1AA 119.6 . .
C6A C1A H1AA 119.6 . .
C3A C2A C1A 120.3(5) . .
C3A C2A H2AA 119.8 . .
C1A C2A H2AA 119.8 . .
C4A C3A C2A 119.8(5) . .
C4A C3A H3AA 120.1 . .
C2A C3A H3AA 120.1 . .
C3A C4A C5A 120.4(5) . .
C3A C4A H4AA 119.8 . .
C5A C4A H4AA 119.8 . .
C6A C5A C4A 120.7(4) . .
C6A C5A H5AA 119.6 . .
C4A C5A H5AA 119.6 . .
C5A C6A C1A 117.9(4) . .
C5A C6A C7A 119.7(4) . .
C1A C6A C7A 122.4(4) . .
O1A C7A C8A 124.5(4) . .
O1A C7A C6A 115.7(4) . .
C8A C7A C6A 119.8(4) . .
C7A C8A C9A 125.5(4) . .
C7A C8A H8AA 117.3 . .
C9A C8A H8AA 117.3 . .
O2A C9A C8A 124.5(4) . .
O2A C9A C10A 116.5(4) . .
C8A C9A C10A 119.0(4) . .
C11A C10A C15A 117.7(4) . .
C11A C10A C9A 118.7(4) . .
C15A C10A C9A 123.6(4) . .
C10A C11A C12A 120.9(5) . .
C10A C11A H11A 119.6 . .
C12A C11A H11A 119.6 . .
C13A C12A C11A 120.4(5) . .
C13A C12A H12A 119.8 . .
C11A C12A H12A 119.8 . .
C12A C13A C14A 119.6(5) . .
C12A C13A H13A 120.2 . .
C14A C13A H13A 120.2 . .
C13A C14A C15A 120.3(5) . .
C13A C14A H14A 119.9 . .
C15A C14A H14A 119.9 . .
C10A C15A C14A 121.0(5) . .
C10A C15A H15A 119.5 . .
C14A C15A H15A 119.5 . .
C21A C16A C17A 121.8(5) . .
C21A C16A H16A 119.1 . .
C17A C16A H16A 119.1 . .
C18A C17A C16A 119.6(6) . .
C18A C17A H17A 120.2 . .
C16A C17A H17A 120.2 . .
C19A C18A C17A 119.5(6) . .
C19A C18A H18A 120.2 . .
C17A C18A H18A 120.2 . .
C18A C19A C20A 120.8(6) . .
C18A C19A H19A 119.6 . .
C20A C19A H19A 119.6 . .
C19A C20A C21A 120.6(6) . .
C19A C20A H20A 119.7 . .
C21A C20A H20A 119.7 . .
C16A C21A C20A 117.6(5) . .
C16A C21A C22A 119.7(4) . .
C20A C21A C22A 122.8(5) . .
O3A C22A C23A 123.4(4) . .
O3A C22A C21A 115.7(4) . .
C23A C22A C21A 120.9(4) . .
C22A C23A C24A 127.5(4) . .
C22A C23A H23A 116.2 . .
C24A C23A H23A 116.2 . .
O4A C24A C23A 123.5(4) . .
O4A C24A C25A 115.5(4) . .
C23A C24A C25A 120.9(4) . .
C30A C25A C26A 117.4(5) . .
C30A C25A C24A 118.4(4) . .
C26A C25A C24A 124.2(5) . .
C25A C26A C27A 120.7(5) . .
C25A C26A H26A 119.7 . .
C27A C26A H26A 119.7 . .
C28A C27A C26A 121.1(5) . .
C28A C27A H27A 119.4 . .
C26A C27A H27A 119.4 . .
C27A C28A C29A 119.3(6) . .
C27A C28A H28A 120.4 . .
C29A C28A H28A 120.4 . .
C28A C29A C30A 119.9(6) . .
C28A C29A H29A 120.0 . .
C30A C29A H29A 120.0 . .
C25A C30A C29A 121.6(5) . .
C25A C30A H30A 119.2 . .
C29A C30A H30A 119.2 . .
N1A C31A C32A 123.9(4) . .
N1A C31A H31A 118.0 . .
C32A C31A H31A 118.0 . .
C33A C32A C31A 120.2(4) . .
C33A C32A H32A 119.9 . .
C31A C32A H32A 119.9 . .
C32A C33A C34A 115.8(4) . .
C32A C33A C33A 122.5(4) . 3_766
C34A C33A C33A 121.6(4) . 3_766
C35A C34A C33A 120.4(4) . .
C35A C34A H34A 119.8 . .
C33A C34A H34A 119.8 . .
N1A C35A C34A 123.8(4) . .
N1A C35A H35A 118.1 . .
C34A C35A H35A 118.1 . .
O2B Zn1B O1B 88.73(12) . .
O2B Zn1B O3B 146.39(11) . .
O1B Zn1B O3B 84.05(12) . .
O2B Zn1B O4B 91.09(12) . .
O1B Zn1B O4B 164.63(12) . .
O3B Zn1B O4B 87.64(11) . .
O2B Zn1B N1B 102.72(12) . .
O1B Zn1B N1B 98.13(12) . .
O3B Zn1B N1B 110.77(12) . .
O4B Zn1B N1B 96.90(12) . .
C7B O1B Zn1B 125.9(3) . .
C9B O2B Zn1B 126.9(3) . .
C22B O3B Zn1B 126.5(3) . .
C24B O4B Zn1B 126.9(3) . .
C31B N1B C35B 116.9(4) . .
C31B N1B Zn1B 123.8(3) . .
C35B N1B Zn1B 119.2(3) . .
C6B C1B C2B 121.0(5) . .
C6B C1B H1BA 119.5 . .
C2B C1B H1BA 119.5 . .
C3B C2B C1B 120.5(5) . .
C3B C2B H2BA 119.7 . .
C1B C2B H2BA 119.7 . .
C2B C3B C4B 119.7(5) . .
C2B C3B H3BA 120.2 . .
C4B C3B H3BA 120.2 . .
C3B C4B C5B 119.6(5) . .
C3B C4B H4BA 120.2 . .
C5B C4B H4BA 120.2 . .
C4B C5B C6B 121.8(5) . .
C4B C5B H5BA 119.1 . .
C6B C5B H5BA 119.1 . .
C1B C6B C5B 117.4(4) . .
C1B C6B C7B 123.8(4) . .
C5B C6B C7B 118.8(4) . .
O1B C7B C8B 124.6(4) . .
O1B C7B C6B 114.8(4) . .
C8B C7B C6B 120.6(4) . .
C9B C8B C7B 125.1(4) . .
C9B C8B H8BA 117.5 . .
C7B C8B H8BA 117.5 . .
O2B C9B C8B 125.2(4) . .
O2B C9B C10B 115.0(4) . .
C8B C9B C10B 119.8(4) . .
C15B C10B C11B 118.5(4) . .
C15B C10B C9B 121.8(4) . .
C11B C10B C9B 119.6(4) . .
C10B C11B C12B 120.8(5) . .
C10B C11B H11B 119.6 . .
C12B C11B H11B 119.6 . .
C13B C12B C11B 120.1(5) . .
C13B C12B H12B 120.0 . .
C11B C12B H12B 120.0 . .
C14B C13B C12B 119.5(5) . .
C14B C13B H13B 120.3 . .
C12B C13B H13B 120.3 . .
C13B C14B C15B 120.2(5) . .
C13B C14B H14B 119.9 . .
C15B C14B H14B 119.9 . .
C10B C15B C14B 120.9(5) . .
C10B C15B H15B 119.5 . .
C14B C15B H15B 119.5 . .
C17B C16B C21B 120.5(5) . .
C17B C16B H16B 119.8 . .
C21B C16B H16B 119.8 . .
C18B C17B C16B 120.6(5) . .
C18B C17B H17B 119.7 . .
C16B C17B H17B 119.7 . .
C19B C18B C17B 119.7(5) . .
C19B C18B H18B 120.1 . .
C17B C18B H18B 120.1 . .
C18B C19B C20B 120.1(5) . .
C18B C19B H19B 119.9 . .
C20B C19B H19B 119.9 . .
C19B C20B C21B 120.8(4) . .
C19B C20B H20B 119.6 . .
C21B C20B H20B 119.6 . .
C16B C21B C20B 118.3(4) . .
C16B C21B C22B 119.1(4) . .
C20B C21B C22B 122.6(4) . .
O3B C22B C23B 124.4(4) . .
O3B C22B C21B 116.2(4) . .
C23B C22B C21B 119.4(4) . .
C22B C23B C24B 126.0(4) . .
C22B C23B H23B 117.0 . .
C24B C23B H23B 117.0 . .
O4B C24B C23B 124.2(4) . .
O4B C24B C25B 116.0(4) . .
C23B C24B C25B 119.8(4) . .
C30B C25B C26B 117.9(4) . .
C30B C25B C24B 120.0(4) . .
C26B C25B C24B 122.1(4) . .
C25B C26B C27B 120.4(5) . .
C25B C26B H26B 119.8 . .
C27B C26B H26B 119.8 . .
C28B C27B C26B 121.2(5) . .
C28B C27B H27B 119.4 . .
C26B C27B H27B 119.4 . .
C27B C28B C29B 119.1(5) . .
C27B C28B H28B 120.4 . .
C29B C28B H28B 120.4 . .
C28B C29B C30B 120.2(5) . .
C28B C29B H29B 119.9 . .
C30B C29B H29B 119.9 . .
C25B C30B C29B 121.0(5) . .
C25B C30B H30B 119.5 . .
C29B C30B H30B 119.5 . .
N1B C31B C32B 123.1(4) . .
N1B C31B H31B 118.5 . .
C32B C31B H31B 118.5 . .
C31B C32B C33B 120.0(4) . .
C31B C32B H32B 120.0 . .
C33B C32B H32B 120.0 . .
C34B C33B C32B 116.6(4) . .
C34B C33B C33B 121.6(5) . 3_666
C32B C33B C33B 121.8(4) . 3_666
C35B C34B C33B 119.5(4) . .
C35B C34B H34B 120.2 . .
C33B C34B H34B 120.2 . .
N1B C35B C34B 123.9(4) . .
N1B C35B H35B 118.1 . .
C34B C35B H35B 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A O4A 1.972(3) .
Zn1A O1A 2.002(3) .
Zn1A O3A 2.012(3) .
Zn1A O2A 2.036(3) .
Zn1A N1A 2.058(3) .
O1A C7A 1.263(4) .
O2A C9A 1.258(4) .
O3A C22A 1.270(5) .
O4A C24A 1.275(5) .
N1A C35A 1.315(5) .
N1A C31A 1.325(5) .
C1A C2A 1.375(5) .
C1A C6A 1.384(5) .
C1A H1AA 0.9300 .
C2A C3A 1.361(6) .
C2A H2AA 0.9300 .
C3A C4A 1.361(6) .
C3A H3AA 0.9300 .
C4A C5A 1.381(6) .
C4A H4AA 0.9300 .
C5A C6A 1.377(5) .
C5A H5AA 0.9300 .
C6A C7A 1.494(5) .
C7A C8A 1.385(5) .
C8A C9A 1.389(5) .
C8A H8AA 0.9300 .
C9A C10A 1.497(5) .
C10A C11A 1.364(5) .
C10A C15A 1.365(6) .
C11A C12A 1.384(6) .
C11A H11A 0.9300 .
C12A C13A 1.346(7) .
C12A H12A 0.9300 .
C13A C14A 1.346(7) .
C13A H13A 0.9300 .
C14A C15A 1.383(6) .
C14A H14A 0.9300 .
C15A H15A 0.9300 .
C16A C21A 1.364(6) .
C16A C17A 1.378(7) .
C16A H16A 0.9300 .
C17A C18A 1.357(8) .
C17A H17A 0.9300 .
C18A C19A 1.355(8) .
C18A H18A 0.9300 .
C19A C20A 1.374(7) .
C19A H19A 0.9300 .
C20A C21A 1.377(6) .
C20A H20A 0.9300 .
C21A C22A 1.491(6) .
C22A C23A 1.379(6) .
C23A C24A 1.382(6) .
C23A H23A 0.9300 .
C24A C25A 1.493(6) .
C25A C30A 1.361(6) .
C25A C26A 1.366(6) .
C26A C27A 1.377(6) .
C26A H26A 0.9300 .
C27A C28A 1.342(7) .
C27A H27A 0.9300 .
C28A C29A 1.350(7) .
C28A H28A 0.9300 .
C29A C30A 1.381(7) .
C29A H29A 0.9300 .
C30A H30A 0.9300 .
C31A C32A 1.369(5) .
C31A H31A 0.9300 .
C32A C33A 1.364(5) .
C32A H32A 0.9300 .
C33A C34A 1.377(5) .
C33A C33A 1.486(7) 3_766
C34A C35A 1.366(5) .
C34A H34A 0.9300 .
C35A H35A 0.9300 .
Zn1B O2B 1.987(3) .
Zn1B O1B 2.003(3) .
Zn1B O3B 2.012(3) .
Zn1B O4B 2.023(3) .
Zn1B N1B 2.055(3) .
O1B C7B 1.260(4) .
O2B C9B 1.271(4) .
O3B C22B 1.265(4) .
O4B C24B 1.264(4) .
N1B C31B 1.313(5) .
N1B C35B 1.323(5) .
C1B C6B 1.362(6) .
C1B C2B 1.379(6) .
C1B H1BA 0.9300 .
C2B C3B 1.355(7) .
C2B H2BA 0.9300 .
C3B C4B 1.356(6) .
C3B H3BA 0.9300 .
C4B C5B 1.373(6) .
C4B H4BA 0.9300 .
C5B C6B 1.377(5) .
C5B H5BA 0.9300 .
C6B C7B 1.497(5) .
C7B C8B 1.387(5) .
C8B C9B 1.380(5) .
C8B H8BA 0.9300 .
C9B C10B 1.500(5) .
C10B C15B 1.372(5) .
C10B C11B 1.375(5) .
C11B C12B 1.378(6) .
C11B H11B 0.9300 .
C12B C13B 1.374(7) .
C12B H12B 0.9300 .
C13B C14B 1.366(7) .
C13B H13B 0.9300 .
C14B C15B 1.379(6) .
C14B H14B 0.9300 .
C15B H15B 0.9300 .
C16B C17B 1.373(6) .
C16B C21B 1.375(5) .
C16B H16B 0.9300 .
C17B C18B 1.360(6) .
C17B H17B 0.9300 .
C18B C19B 1.359(6) .
C18B H18B 0.9300 .
C19B C20B 1.376(6) .
C19B H19B 0.9300 .
C20B C21B 1.376(5) .
C20B H20B 0.9300 .
C21B C22B 1.491(5) .
C22B C23B 1.384(5) .
C23B C24B 1.392(5) .
C23B H23B 0.9300 .
C24B C25B 1.491(5) .
C25B C30B 1.362(5) .
C25B C26B 1.368(6) .
C26B C27B 1.373(6) .
C26B H26B 0.9300 .
C27B C28B 1.345(6) .
C27B H27B 0.9300 .
C28B C29B 1.351(7) .
C28B H28B 0.9300 .
C29B C30B 1.381(6) .
C29B H29B 0.9300 .
C30B H30B 0.9300 .
C31B C32B 1.377(5) .
C31B H31B 0.9300 .
C32B C33B 1.377(5) .
C32B H32B 0.9300 .
C33B C34B 1.373(5) .
C33B C33B 1.487(7) 3_666
C34B C35B 1.368(5) .
C34B H34B 0.9300 .
C35B H35B 0.9300 .
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
C6A C1A C2A C3A -1.0(7) . . . .
C1A C2A C3A C4A 2.1(8) . . . .
C2A C3A C4A C5A -1.6(8) . . . .
C3A C4A C5A C6A 0.0(8) . . . .
C4A C5A C6A C1A 1.1(7) . . . .
C4A C5A C6A C7A -178.4(4) . . . .
C2A C1A C6A C5A -0.6(7) . . . .
C2A C1A C6A C7A 178.9(4) . . . .
Zn1A O1A C7A C8A -16.8(6) . . . .
Zn1A O1A C7A C6A 161.5(2) . . . .
C5A C6A C7A O1A -23.6(5) . . . .
C1A C6A C7A O1A 156.8(4) . . . .
C5A C6A C7A C8A 154.8(4) . . . .
C1A C6A C7A C8A -24.7(6) . . . .
O1A C7A C8A C9A -2.1(7) . . . .
C6A C7A C8A C9A 179.6(4) . . . .
Zn1A O2A C9A C8A 10.3(6) . . . .
Zn1A O2A C9A C10A -169.4(3) . . . .
C7A C8A C9A O2A 5.5(7) . . . .
C7A C8A C9A C10A -174.9(4) . . . .
O2A C9A C10A C11A 15.9(6) . . . .
C8A C9A C10A C11A -163.8(4) . . . .
O2A C9A C10A C15A -164.0(4) . . . .
C8A C9A C10A C15A 16.3(7) . . . .
C15A C10A C11A C12A -1.8(7) . . . .
C9A C10A C11A C12A 178.4(4) . . . .
C10A C11A C12A C13A 3.5(8) . . . .
C11A C12A C13A C14A -1.9(9) . . . .
C12A C13A C14A C15A -1.3(9) . . . .
C11A C10A C15A C14A -1.4(8) . . . .
C9A C10A C15A C14A 178.4(5) . . . .
C13A C14A C15A C10A 3.0(9) . . . .
C21A C16A C17A C18A -2.1(8) . . . .
C16A C17A C18A C19A 0.1(9) . . . .
C17A C18A C19A C20A 2.1(10) . . . .
C18A C19A C20A C21A -2.3(10) . . . .
C17A C16A C21A C20A 1.8(7) . . . .
C17A C16A C21A C22A -179.3(4) . . . .
C19A C20A C21A C16A 0.4(8) . . . .
C19A C20A C21A C22A -178.5(5) . . . .
Zn1A O3A C22A C23A 17.4(6) . . . .
Zn1A O3A C22A C21A -161.8(3) . . . .
C16A C21A C22A O3A -12.0(6) . . . .
C20A C21A C22A O3A 166.9(4) . . . .
C16A C21A C22A C23A 168.9(4) . . . .
C20A C21A C22A C23A -12.3(6) . . . .
O3A C22A C23A C24A -6.0(7) . . . .
C21A C22A C23A C24A 173.1(4) . . . .
Zn1A O4A C24A C23A -2.1(6) . . . .
Zn1A O4A C24A C25A 177.3(2) . . . .
C22A C23A C24A O4A -2.4(7) . . . .
C22A C23A C24A C25A 178.3(4) . . . .
O4A C24A C25A C30A -3.5(6) . . . .
C23A C24A C25A C30A 175.9(4) . . . .
O4A C24A C25A C26A 177.3(4) . . . .
C23A C24A C25A C26A -3.3(6) . . . .
C30A C25A C26A C27A 1.3(7) . . . .
C24A C25A C26A C27A -179.6(4) . . . .
C25A C26A C27A C28A -0.5(8) . . . .
C26A C27A C28A C29A -1.2(9) . . . .
C27A C28A C29A C30A 2.1(9) . . . .
C26A C25A C30A C29A -0.4(8) . . . .
C24A C25A C30A C29A -179.6(5) . . . .
C28A C29A C30A C25A -1.3(9) . . . .
C35A N1A C31A C32A -0.4(6) . . . .
Zn1A N1A C31A C32A 177.7(3) . . . .
N1A C31A C32A C33A -0.2(7) . . . .
C31A C32A C33A C34A 0.8(6) . . . .
C31A C32A C33A C33A 179.8(4) . . . 3_766
C32A C33A C34A C35A -0.8(7) . . . .
C33A C33A C34A C35A -179.8(5) 3_766 . . .
C31A N1A C35A C34A 0.4(7) . . . .
Zn1A N1A C35A C34A -177.6(4) . . . .
C33A C34A C35A N1A 0.2(8) . . . .
C6B C1B C2B C3B -0.3(9) . . . .
C1B C2B C3B C4B 0.6(9) . . . .
C2B C3B C4B C5B -0.1(9) . . . .
C3B C4B C5B C6B -0.7(8) . . . .
C2B C1B C6B C5B -0.4(7) . . . .
C2B C1B C6B C7B -177.0(5) . . . .
C4B C5B C6B C1B 0.9(7) . . . .
C4B C5B C6B C7B 177.7(4) . . . .
Zn1B O1B C7B C8B 21.4(6) . . . .
Zn1B O1B C7B C6B -157.1(3) . . . .
C1B C6B C7B O1B 176.9(4) . . . .
C5B C6B C7B O1B 0.4(5) . . . .
C1B C6B C7B C8B -1.6(6) . . . .
C5B C6B C7B C8B -178.2(4) . . . .
O1B C7B C8B C9B -7.8(7) . . . .
C6B C7B C8B C9B 170.6(4) . . . .
Zn1B O2B C9B C8B -6.9(6) . . . .
Zn1B O2B C9B C10B 171.9(2) . . . .
C7B C8B C9B O2B -0.2(7) . . . .
C7B C8B C9B C10B -179.0(4) . . . .
O2B C9B C10B C15B -157.2(4) . . . .
C8B C9B C10B C15B 21.8(6) . . . .
O2B C9B C10B C11B 21.6(6) . . . .
C8B C9B C10B C11B -159.5(4) . . . .
C15B C10B C11B C12B -1.3(7) . . . .
C9B C10B C11B C12B 179.9(4) . . . .
C10B C11B C12B C13B 1.3(8) . . . .
C11B C12B C13B C14B -0.1(8) . . . .
C12B C13B C14B C15B -1.0(8) . . . .
C11B C10B C15B C14B 0.1(7) . . . .
C9B C10B C15B C14B 178.9(4) . . . .
C13B C14B C15B C10B 1.0(7) . . . .
C21B C16B C17B C18B -1.4(7) . . . .
C16B C17B C18B C19B -0.1(8) . . . .
C17B C18B C19B C20B 0.9(8) . . . .
C18B C19B C20B C21B -0.4(8) . . . .
C17B C16B C21B C20B 2.0(6) . . . .
C17B C16B C21B C22B -177.7(4) . . . .
C19B C20B C21B C16B -1.1(7) . . . .
C19B C20B C21B C22B 178.6(4) . . . .
Zn1B O3B C22B C23B -17.4(5) . . . .
Zn1B O3B C22B C21B 160.9(2) . . . .
C16B C21B C22B O3B -21.7(5) . . . .
C20B C21B C22B O3B 158.6(4) . . . .
C16B C21B C22B C23B 156.6(4) . . . .
C20B C21B C22B C23B -23.1(6) . . . .
O3B C22B C23B C24B 0.2(7) . . . .
C21B C22B C23B C24B -178.0(4) . . . .
Zn1B O4B C24B C23B 11.1(6) . . . .
Zn1B O4B C24B C25B -168.0(2) . . . .
C22B C23B C24B O4B 3.1(7) . . . .
C22B C23B C24B C25B -177.8(4) . . . .
O4B C24B C25B C30B 11.3(6) . . . .
C23B C24B C25B C30B -167.8(4) . . . .
O4B C24B C25B C26B -169.7(4) . . . .
C23B C24B C25B C26B 11.1(6) . . . .
C30B C25B C26B C27B -1.4(7) . . . .
C24B C25B C26B C27B 179.6(4) . . . .
C25B C26B C27B C28B 1.3(8) . . . .
C26B C27B C28B C29B -0.2(9) . . . .
C27B C28B C29B C30B -0.7(9) . . . .
C26B C25B C30B C29B 0.5(7) . . . .
C24B C25B C30B C29B 179.5(4) . . . .
C28B C29B C30B C25B 0.5(8) . . . .
C35B N1B C31B C32B 0.2(7) . . . .
Zn1B N1B C31B C32B -176.6(4) . . . .
N1B C31B C32B C33B 0.5(8) . . . .
C31B C32B C33B C34B -1.0(7) . . . .
C31B C32B C33B C33B 179.8(5) . . . 3_666
C32B C33B C34B C35B 0.8(6) . . . .
C33B C33B C34B C35B -179.9(4) 3_666 . . .
C31B N1B C35B C34B -0.4(6) . . . .
Zn1B N1B C35B C34B 176.6(3) . . . .
C33B C34B C35B N1B -0.1(7) . . . .
