#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:34:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104202.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_7104202
loop_
_publ_author_name
'Xue, Lin'
'Liu, Chun'
'Jiang, Hua'
_publ_section_title
;
 A ratiometric fluorescent sensor with a large Stokes shift for imaging
 zinc ions in living cells.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1061
_journal_page_last               1063
_journal_paper_doi               10.1039/b814501f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C34 H39 Cl2 N5 O12 Zn'
_chemical_formula_weight         845.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.96(3)
_cell_angle_beta                 95.54(3)
_cell_angle_gamma                110.83(3)
_cell_formula_units_Z            4
_cell_length_a                   13.540(3)
_cell_length_b                   15.622(3)
_cell_length_c                   19.581(4)
_cell_measurement_reflns_used    9450
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9243
_cell_measurement_theta_min      1.4890
_cell_volume                     3608.9(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_sigmaI/netI    0.1408
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21072
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.8694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.242
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         12629
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0914
_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)+(0.1345P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.2744
_reflns_number_gt                8551
_reflns_number_total             12629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B814501F.txt
_cod_data_source_block           r80501f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7975(6) 0.3261(5) -0.0231(3) 0.0308(15) Uani 1 1 d . . .
C2 C 0.8036(6) 0.3791(5) -0.0708(3) 0.0330(16) Uani 1 1 d . . .
H2 H 0.7717 0.3454 -0.1216 0.040 Uiso 1 1 calc R . .
C3 C 0.8543(6) 0.4775(5) -0.0447(3) 0.0362(17) Uani 1 1 d . . .
H3 H 0.8611 0.5136 -0.0769 0.043 Uiso 1 1 calc R . .
C4 C 0.8969(5) 0.5258(5) 0.0313(3) 0.0279(14) Uani 1 1 d . . .
C5 C 0.8803(5) 0.4697(5) 0.0767(3) 0.0276(14) Uani 1 1 d . . .
C6 C 0.9083(5) 0.5209(4) 0.1518(3) 0.0234(13) Uani 1 1 d . . .
C7 C 0.9555(5) 0.6220(4) 0.1832(4) 0.0277(14) Uani 1 1 d . . .
C8 C 0.9799(6) 0.6794(5) 0.1372(3) 0.0305(15) Uani 1 1 d . . .
H8 H 1.0161 0.7486 0.1574 0.037 Uiso 1 1 calc R . .
C9 C 0.9495(6) 0.6318(5) 0.0636(4) 0.0338(16) Uani 1 1 d . . .
H9 H 0.9630 0.6690 0.0322 0.041 Uiso 1 1 calc R . .
C10 C 0.9581(6) 0.6420(5) 0.2587(3) 0.0300(15) Uani 1 1 d . . .
H10 H 0.9861 0.7052 0.2953 0.036 Uiso 1 1 calc R . .
C11 C 0.9148(5) 0.5579(4) 0.2701(3) 0.0247(13) Uani 1 1 d . . .
C12 C 0.8942(5) 0.5334(4) 0.3343(3) 0.0254(14) Uani 1 1 d . . .
C13 C 0.9480(5) 0.6048(4) 0.4040(3) 0.0270(14) Uani 1 1 d . . .
H13 H 0.9969 0.6679 0.4075 0.032 Uiso 1 1 calc R . .
C14 C 0.9319(5) 0.5857(5) 0.4669(3) 0.0283(14) Uani 1 1 d . . .
H14 H 0.9692 0.6358 0.5130 0.034 Uiso 1 1 calc R . .
C15 C 0.8615(5) 0.4940(4) 0.4644(3) 0.0245(14) Uani 1 1 d . . .
C16 C 0.8060(5) 0.4210(5) 0.3944(3) 0.0268(14) Uani 1 1 d . . .
H16 H 0.7577 0.3576 0.3907 0.032 Uiso 1 1 calc R . .
C17 C 0.8223(5) 0.4425(4) 0.3317(3) 0.0253(13) Uani 1 1 d . . .
H17 H 0.7833 0.3935 0.2854 0.030 Uiso 1 1 calc R . .
C18 C 0.7916(6) 0.3745(5) 0.5254(4) 0.0369(17) Uani 1 1 d . . .
H18A H 0.7166 0.3483 0.4978 0.055 Uiso 1 1 calc R . .
H18B H 0.7919 0.3738 0.5753 0.055 Uiso 1 1 calc R . .
H18C H 0.8281 0.3341 0.5011 0.055 Uiso 1 1 calc R . .
C19 C 0.9083(6) 0.5508(5) 0.5985(3) 0.0344(16) Uani 1 1 d . . .
H19A H 0.9863 0.5707 0.6010 0.052 Uiso 1 1 calc R . .
H19B H 0.8895 0.5261 0.6381 0.052 Uiso 1 1 calc R . .
H19C H 0.8898 0.6073 0.6036 0.052 Uiso 1 1 calc R . .
C20 C 0.7454(6) 0.2150(5) -0.0552(3) 0.0348(16) Uani 1 1 d . . .
H20A H 0.6728 0.1937 -0.0863 0.042 Uiso 1 1 calc R . .
H20B H 0.7901 0.1915 -0.0868 0.042 Uiso 1 1 calc R . .
C21 C 0.6326(6) 0.1584(5) 0.0254(4) 0.0367(16) Uani 1 1 d . . .
H21A H 0.5744 0.0966 -0.0088 0.044 Uiso 1 1 calc R . .
H21B H 0.6123 0.2128 0.0236 0.044 Uiso 1 1 calc R . .
C22 C 0.7535(6) 0.0807(5) -0.0190(3) 0.0329(15) Uani 1 1 d . . .
H22A H 0.7149 0.0389 -0.0702 0.039 Uiso 1 1 calc R . .
H22B H 0.7261 0.0437 0.0133 0.039 Uiso 1 1 calc R . .
C23 C 0.6412(6) 0.1557(5) 0.1020(4) 0.0342(16) Uani 1 1 d . . .
C24 C 0.5553(6) 0.1064(5) 0.1260(4) 0.0407(18) Uani 1 1 d . . .
H24 H 0.4852 0.0731 0.0944 0.049 Uiso 1 1 calc R . .
C25 C 0.5701(7) 0.1047(6) 0.1967(5) 0.052(2) Uani 1 1 d . . .
H25 H 0.5108 0.0695 0.2137 0.062 Uiso 1 1 calc R . .
C26 C 0.6722(7) 0.1551(5) 0.2415(4) 0.047(2) Uani 1 1 d . . .
H26 H 0.6842 0.1557 0.2902 0.057 Uiso 1 1 calc R . .
C27 C 0.7569(6) 0.2048(5) 0.2152(3) 0.0327(16) Uani 1 1 d . . .
H27 H 0.8273 0.2392 0.2464 0.039 Uiso 1 1 calc R . .
C28 C 0.8722(6) 0.1081(5) -0.0110(3) 0.0300(15) Uani 1 1 d . . .
C29 C 0.9149(7) 0.0507(5) -0.0569(3) 0.0415(19) Uani 1 1 d . . .
H29 H 0.8679 -0.0081 -0.0953 0.050 Uiso 1 1 calc R . .
C30 C 1.0272(6) 0.0802(5) -0.0458(4) 0.0363(17) Uani 1 1 d . . .
H30 H 1.0569 0.0420 -0.0774 0.044 Uiso 1 1 calc R . .
C31 C 1.0948(6) 0.1644(5) 0.0105(3) 0.0354(16) Uani 1 1 d . . .
H31 H 1.1713 0.1848 0.0199 0.042 Uiso 1 1 calc R . .
C32 C 1.0463(6) 0.2187(5) 0.0533(3) 0.0305(15) Uani 1 1 d . . .
H32 H 1.0918 0.2778 0.0920 0.037 Uiso 1 1 calc R . .
C33 C 0.6984(5) 0.6481(4) 0.5156(3) 0.0253(14) Uani 1 1 d . . .
C34 C 0.6856(5) 0.5945(5) 0.5632(3) 0.0300(15) Uani 1 1 d . . .
H34 H 0.7173 0.6268 0.6141 0.036 Uiso 1 1 calc R . .
C35 C 0.6280(5) 0.4968(5) 0.5357(3) 0.0247(13) Uani 1 1 d . . .
H35 H 0.6150 0.4610 0.5680 0.030 Uiso 1 1 calc R . .
C36 C 0.5872(5) 0.4476(4) 0.4602(3) 0.0249(13) Uani 1 1 d . . .
C37 C 0.6093(5) 0.5060(4) 0.4145(3) 0.0231(13) Uani 1 1 d . . .
C38 C 0.5797(5) 0.4531(4) 0.3392(3) 0.0259(14) Uani 1 1 d . . .
C39 C 0.5246(5) 0.3519(5) 0.3085(3) 0.0302(15) Uani 1 1 d . . .
C40 C 0.4972(5) 0.2975(5) 0.3552(3) 0.0301(15) Uani 1 1 d . . .
H40 H 0.4565 0.2287 0.3354 0.036 Uiso 1 1 calc R . .
C41 C 0.5294(6) 0.3442(5) 0.4279(3) 0.0308(15) Uani 1 1 d . . .
H41 H 0.5131 0.3069 0.4591 0.037 Uiso 1 1 calc R . .
C42 C 0.5183(6) 0.3298(5) 0.2324(3) 0.0340(16) Uani 1 1 d . . .
H42 H 0.4835 0.2665 0.1960 0.041 Uiso 1 1 calc R . .
C43 C 0.5698(5) 0.4135(4) 0.2201(3) 0.0236(13) Uani 1 1 d . . .
C44 C 0.5922(5) 0.4372(5) 0.1558(3) 0.0282(14) Uani 1 1 d . . .
C45 C 0.6622(6) 0.5304(5) 0.1605(3) 0.0299(15) Uani 1 1 d . . .
H45 H 0.6988 0.5791 0.2074 0.036 Uiso 1 1 calc R . .
C46 C 0.6792(6) 0.5532(5) 0.0988(3) 0.0331(16) Uani 1 1 d . . .
H46 H 0.7272 0.6172 0.1036 0.040 Uiso 1 1 calc R . .
C47 C 0.6265(5) 0.4829(5) 0.0287(3) 0.0312(15) Uani 1 1 d . . .
C48 C 0.5616(5) 0.3876(5) 0.0240(3) 0.0320(15) Uani 1 1 d . . .
H48 H 0.5287 0.3375 -0.0227 0.038 Uiso 1 1 calc R . .
C49 C 0.5453(6) 0.3663(5) 0.0869(3) 0.0325(15) Uani 1 1 d . . .
H49 H 0.5009 0.3015 0.0827 0.039 Uiso 1 1 calc R . .
C50 C 0.6907(6) 0.6082(6) -0.0276(4) 0.0416(18) Uani 1 1 d . . .
H50A H 0.6588 0.6481 0.0032 0.062 Uiso 1 1 calc R . .
H50B H 0.6819 0.6124 -0.0766 0.062 Uiso 1 1 calc R . .
H50C H 0.7680 0.6323 -0.0057 0.062 Uiso 1 1 calc R . .
C51 C 0.5743(6) 0.4330(6) -0.1050(3) 0.046(2) Uani 1 1 d . . .
H51A H 0.5871 0.3735 -0.1111 0.069 Uiso 1 1 calc R . .
H51B H 0.5978 0.4586 -0.1435 0.069 Uiso 1 1 calc R . .
H51C H 0.4969 0.4177 -0.1085 0.069 Uiso 1 1 calc R . .
C52 C 0.7565(6) 0.7577(4) 0.5485(3) 0.0292(14) Uani 1 1 d . . .
H52A H 0.7123 0.7840 0.5788 0.035 Uiso 1 1 calc R . .
H52B H 0.8263 0.7747 0.5811 0.035 Uiso 1 1 calc R . .
C53 C 0.7618(5) 0.8959(5) 0.5138(3) 0.0297(15) Uani 1 1 d . . .
H53A H 0.7946 0.9335 0.4829 0.036 Uiso 1 1 calc R . .
H53B H 0.7987 0.9360 0.5656 0.036 Uiso 1 1 calc R . .
C54 C 0.8814(5) 0.8157(5) 0.4737(3) 0.0316(15) Uani 1 1 d . . .
H54A H 0.8973 0.7586 0.4736 0.038 Uiso 1 1 calc R . .
H54B H 0.9399 0.8750 0.5102 0.038 Uiso 1 1 calc R . .
C55 C 0.8781(5) 0.8243(4) 0.3984(3) 0.0273(14) Uani 1 1 d . . .
C56 C 0.9704(6) 0.8790(5) 0.3796(4) 0.0358(16) Uani 1 1 d . . .
H56 H 1.0382 0.9114 0.4139 0.043 Uiso 1 1 calc R . .
C57 C 0.9624(7) 0.8858(5) 0.3109(4) 0.043(2) Uani 1 1 d . . .
H57 H 1.0242 0.9238 0.2973 0.051 Uiso 1 1 calc R . .
C58 C 0.8631(6) 0.8364(5) 0.2621(4) 0.0391(18) Uani 1 1 d . . .
H58 H 0.8556 0.8399 0.2144 0.047 Uiso 1 1 calc R . .
C59 C 0.7742(6) 0.7817(5) 0.2831(3) 0.0327(16) Uani 1 1 d . . .
H59 H 0.7058 0.7484 0.2494 0.039 Uiso 1 1 calc R . .
C60 C 0.6445(6) 0.8761(4) 0.5035(3) 0.0291(15) Uani 1 1 d . . .
C61 C 0.6036(6) 0.9359(5) 0.5479(3) 0.0330(16) Uani 1 1 d . . .
H61 H 0.6517 0.9923 0.5877 0.040 Uiso 1 1 calc R . .
C62 C 0.4948(6) 0.9146(5) 0.5350(4) 0.0364(17) Uani 1 1 d . . .
H62 H 0.4662 0.9544 0.5661 0.044 Uiso 1 1 calc R . .
C63 C 0.4267(6) 0.8319(5) 0.4744(3) 0.0318(15) Uani 1 1 d . . .
H63 H 0.3510 0.8155 0.4629 0.038 Uiso 1 1 calc R . .
C64 C 0.4712(6) 0.7756(5) 0.4325(4) 0.0302(15) Uani 1 1 d . . .
H64 H 0.4249 0.7199 0.3915 0.036 Uiso 1 1 calc R . .
C65 C 0.1864(13) 0.2445(10) 0.2249(5) 0.131(7) Uani 1 1 d . . .
H65A H 0.2440 0.3089 0.2344 0.197 Uiso 1 1 calc R . .
H65B H 0.1746 0.2030 0.1739 0.197 Uiso 1 1 calc R . .
H65C H 0.2076 0.2141 0.2577 0.197 Uiso 1 1 calc R . .
C66 C 0.5745(8) 0.8801(6) 0.2841(6) 0.070(3) Uani 1 1 d . . .
H66A H 0.5342 0.9198 0.2791 0.105 Uiso 1 1 calc R . .
H66B H 0.6261 0.8851 0.2521 0.105 Uiso 1 1 calc R . .
H66C H 0.6140 0.9036 0.3351 0.105 Uiso 1 1 calc R . .
C67 C 0.2311(8) 0.7874(7) 0.2979(5) 0.066(3) Uani 1 1 d . . .
H67A H 0.2369 0.8300 0.3474 0.099 Uiso 1 1 calc R . .
H67B H 0.2170 0.7213 0.2978 0.099 Uiso 1 1 calc R . .
H67C H 0.1715 0.7852 0.2639 0.099 Uiso 1 1 calc R . .
C68 C 0.990(2) 0.152(3) 0.3038(14) 0.36(2) Uani 1 1 d . . .
H68A H 1.0332 0.1968 0.2830 0.536 Uiso 1 1 d R . .
H68B H 1.0367 0.1329 0.3311 0.536 Uiso 1 1 d R . .
H68C H 0.9538 0.1823 0.3359 0.536 Uiso 1 1 d R . .
Cl1 Cl 0.82270(15) 0.11722(13) 0.43580(10) 0.0413(4) Uani 1 1 d . . .
Cl2 Cl 0.26719(14) 0.01826(12) 0.24512(8) 0.0346(4) Uani 1 1 d . . .
Cl3 Cl 0.24612(15) 0.52665(14) 0.24523(9) 0.0441(5) Uani 1 1 d . . .
Cl4 Cl 0.66822(16) 0.88499(13) 0.08187(10) 0.0423(5) Uani 1 1 d . . .
N1 N 0.8378(4) 0.3673(4) 0.0480(3) 0.0272(12) Uani 1 1 d . . .
N2 N 0.7344(5) 0.1713(4) 0.0013(3) 0.0318(13) Uani 1 1 d . . .
N3 N 0.9397(5) 0.1920(4) 0.0429(3) 0.0280(12) Uani 1 1 d . . .
N4 N 0.7429(5) 0.2060(4) 0.1467(3) 0.0329(13) Uani 1 1 d . . .
N5 N 0.8481(5) 0.4743(4) 0.5283(3) 0.0314(13) Uani 1 1 d . . .
N6 N 0.6597(4) 0.6067(4) 0.4430(3) 0.0233(11) Uani 1 1 d . . .
N7 N 0.7774(4) 0.8045(4) 0.4939(3) 0.0270(12) Uani 1 1 d . . .
N8 N 0.5781(5) 0.7956(4) 0.4467(3) 0.0277(12) Uani 1 1 d . . .
N9 N 0.7824(4) 0.7747(4) 0.3500(3) 0.0274(12) Uani 1 1 d . . .
N10 N 0.6362(5) 0.5068(5) -0.0329(3) 0.0389(15) Uani 1 1 d . . .
O1 O 0.8835(4) 0.4797(3) 0.2043(2) 0.0265(10) Uani 1 1 d . . .
O2 O 0.9801(4) 0.3421(3) 0.1894(2) 0.0325(11) Uani 1 1 d D . .
H2A H 1.0011 0.3045 0.2051 0.049 Uiso 1 1 d RD . .
H2B H 1.0422 0.3656 0.1798 0.049 Uiso 1 1 d RD . .
O3 O 0.6075(4) 0.4924(3) 0.2868(2) 0.0242(9) Uani 1 1 d . . .
O4 O 0.5415(4) 0.6494(3) 0.2997(2) 0.0321(11) Uani 1 1 d D . .
H4A H 0.5484 0.7043 0.2968 0.048 Uiso 1 1 d RD . .
H4B H 0.4759 0.6179 0.2993 0.048 Uiso 1 1 d RD . .
O5 O 0.7189(5) 0.1046(5) 0.4046(3) 0.0637(17) Uani 1 1 d . . .
O6 O 0.8988(6) 0.1938(5) 0.4208(5) 0.091(3) Uani 1 1 d . . .
O7 O 0.8399(6) 0.0292(4) 0.4069(3) 0.0683(19) Uani 1 1 d . . .
O8 O 0.8366(7) 0.1422(5) 0.5124(3) 0.088(2) Uani 1 1 d . . .
O9 O 0.3613(5) 0.0028(4) 0.2718(3) 0.0537(15) Uani 1 1 d . . .
O10 O 0.1810(5) -0.0733(4) 0.2018(3) 0.0542(15) Uani 1 1 d . . .
O11 O 0.2983(5) 0.0795(4) 0.2022(2) 0.0456(14) Uani 1 1 d . . .
O12 O 0.2330(5) 0.0644(4) 0.3067(3) 0.0537(15) Uani 1 1 d . . .
O13 O 0.7116(7) 0.8262(5) 0.1046(4) 0.083(2) Uani 1 1 d . . .
O14 O 0.6529(6) 0.8608(5) 0.0041(3) 0.073(2) Uani 1 1 d . . .
O15 O 0.7387(6) 0.9854(4) 0.1177(3) 0.0683(19) Uani 1 1 d . . .
O16 O 0.5644(6) 0.8685(6) 0.1007(4) 0.082(2) Uani 1 1 d . . .
O17 O 0.3058(5) 0.6160(4) 0.2341(3) 0.0585(17) Uani 1 1 d . . .
O18 O 0.1468(5) 0.5285(4) 0.2656(3) 0.0575(16) Uani 1 1 d . . .
O19 O 0.2201(5) 0.4456(4) 0.1804(3) 0.0504(15) Uani 1 1 d . . .
O20 O 0.3112(5) 0.5221(5) 0.3027(3) 0.0698(19) Uani 1 1 d . . .
O21 O 0.0867(10) 0.2555(8) 0.2377(5) 0.135(4) Uani 1 1 d . . .
H21 H 0.0359 0.2001 0.2258 0.203 Uiso 1 1 calc R . .
O22 O 0.5028(5) 0.7833(4) 0.2643(3) 0.0481(13) Uani 1 1 d . . .
H22 H 0.4397 0.7803 0.2645 0.072 Uiso 1 1 calc R . .
O23 O 0.3272(8) 0.8237(8) 0.2762(11) 0.224(8) Uani 1 1 d . . .
H23 H 0.3518 0.8850 0.2913 0.336 Uiso 1 1 calc R . .
O24 O 0.9136(10) 0.0690(8) 0.2478(9) 0.174(7) Uani 1 1 d . . .
H24A H 0.8528 0.0548 0.2587 0.261 Uiso 1 1 calc R . .
Zn1 Zn 0.85978(6) 0.27460(5) 0.09910(4) 0.0254(2) Uani 1 1 d . . .
Zn2 Zn 0.65523(6) 0.70685(5) 0.39305(3) 0.0240(2) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 123.6(6) . . ?
N1 C1 C20 117.6(6) . . ?
C2 C1 C20 118.7(6) . . ?
C3 C2 C1 120.3(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.6(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 C9 119.7(5) . . ?
C3 C4 C9 121.6(6) . . ?
C6 C5 C4 116.6(6) . . ?
C6 C5 N1 121.7(5) . . ?
C4 C5 N1 121.7(5) . . ?
O1 C6 C7 110.5(5) . . ?
O1 C6 C5 125.1(5) . . ?
C7 C6 C5 124.1(5) . . ?
C6 C7 C10 104.9(5) . . ?
C6 C7 C8 119.5(6) . . ?
C10 C7 C8 135.3(6) . . ?
C9 C8 C7 117.9(6) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C8 C9 C4 122.1(6) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
C11 C10 C7 108.9(6) . . ?
C11 C10 H10 125.5 . . ?
C7 C10 H10 125.5 . . ?
C10 C11 O1 110.0(5) . . ?
C10 C11 C12 133.6(6) . . ?
O1 C11 C12 116.4(5) . . ?
C17 C12 C13 117.2(5) . . ?
C17 C12 C11 123.6(6) . . ?
C13 C12 C11 119.2(6) . . ?
C14 C13 C12 121.8(6) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 121.1(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
N5 C15 C14 120.8(6) . . ?
N5 C15 C16 121.3(5) . . ?
C14 C15 C16 117.9(5) . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 122.1(6) . . ?
C16 C17 H17 119.0 . . ?
C12 C17 H17 119.0 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C1 112.2(5) . . ?
N2 C20 H20A 109.2 . . ?
C1 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C1 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N2 C21 C23 112.1(6) . . ?
N2 C21 H21A 109.2 . . ?
C23 C21 H21A 109.2 . . ?
N2 C21 H21B 109.2 . . ?
C23 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N2 C22 C28 108.3(5) . . ?
N2 C22 H22A 110.0 . . ?
C28 C22 H22A 110.0 . . ?
N2 C22 H22B 110.0 . . ?
C28 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 N4 121.4(7) . . ?
C24 C23 C21 123.2(7) . . ?
N4 C23 C21 115.4(5) . . ?
C23 C24 C25 120.0(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 118.6(7) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 119.6(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N4 C27 C26 121.9(7) . . ?
N4 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
N3 C28 C29 119.8(7) . . ?
N3 C28 C22 117.8(5) . . ?
C29 C28 C22 122.4(6) . . ?
C28 C29 C30 119.4(7) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.1(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 117.1(7) . . ?
C30 C31 H31 121.4 . . ?
C32 C31 H31 121.4 . . ?
N3 C32 C31 123.4(6) . . ?
N3 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
N6 C33 C34 123.4(6) . . ?
N6 C33 C52 118.5(5) . . ?
C34 C33 C52 118.1(5) . . ?
C35 C34 C33 119.3(6) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.8(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C41 123.3(5) . . ?
C35 C36 C37 116.8(6) . . ?
C41 C36 C37 119.9(5) . . ?
N6 C37 C38 122.7(5) . . ?
N6 C37 C36 122.3(5) . . ?
C38 C37 C36 115.0(5) . . ?
O3 C38 C39 111.1(5) . . ?
O3 C38 C37 124.7(5) . . ?
C39 C38 C37 124.1(5) . . ?
C38 C39 C40 119.1(6) . . ?
C38 C39 C42 104.8(5) . . ?
C40 C39 C42 135.8(6) . . ?
C41 C40 C39 119.0(6) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C36 122.5(6) . . ?
C40 C41 H41 118.7 . . ?
C36 C41 H41 118.7 . . ?
C43 C42 C39 108.8(6) . . ?
C43 C42 H42 125.6 . . ?
C39 C42 H42 125.6 . . ?
C42 C43 O3 109.2(5) . . ?
C42 C43 C44 134.5(6) . . ?
O3 C43 C44 116.3(5) . . ?
C49 C44 C45 118.0(6) . . ?
C49 C44 C43 120.1(6) . . ?
C45 C44 C43 121.9(5) . . ?
C46 C45 C44 121.3(6) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 120.7(6) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
N10 C47 C48 121.0(6) . . ?
N10 C47 C46 121.2(6) . . ?
C48 C47 C46 117.8(6) . . ?
C49 C48 C47 120.4(6) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C44 C49 C48 121.5(6) . . ?
C44 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
N10 C50 H50A 109.5 . . ?
N10 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N10 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C51 H51A 109.5 . . ?
N10 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N10 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C52 C33 113.3(5) . . ?
N7 C52 H52A 108.9 . . ?
C33 C52 H52A 108.9 . . ?
N7 C52 H52B 108.9 . . ?
C33 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
N7 C53 C60 110.8(5) . . ?
N7 C53 H53A 109.5 . . ?
C60 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
C60 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
N7 C54 C55 110.3(6) . . ?
N7 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
N7 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
N9 C55 C56 121.5(6) . . ?
N9 C55 C54 116.7(5) . . ?
C56 C55 C54 121.8(6) . . ?
C57 C56 C55 119.4(7) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 118.7(6) . . ?
C56 C57 H57 120.7 . . ?
C58 C57 H57 120.7 . . ?
C57 C58 C59 119.7(7) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
N9 C59 C58 121.6(7) . . ?
N9 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
N8 C60 C61 120.8(7) . . ?
N8 C60 C53 115.7(6) . . ?
C61 C60 C53 123.5(6) . . ?
C62 C61 C60 120.9(7) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 117.9(6) . . ?
C61 C62 H62 121.1 . . ?
C63 C62 H62 121.1 . . ?
C64 C63 C62 118.9(7) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
N8 C64 C63 122.9(6) . . ?
N8 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
O21 C65 H65A 109.5 . . ?
O21 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O21 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O22 C66 H66A 109.5 . . ?
O22 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O22 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O23 C67 H67A 109.5 . . ?
O23 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O23 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O24 C68 H68A 109.4 . . ?
O24 C68 H68B 109.7 . . ?
H68A C68 H68B 109.5 . . ?
O24 C68 H68C 109.3 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O5 Cl1 O6 108.3(5) . . ?
O5 Cl1 O8 110.2(4) . . ?
O6 Cl1 O8 108.8(5) . . ?
O5 Cl1 O7 111.1(4) . . ?
O6 Cl1 O7 110.1(4) . . ?
O8 Cl1 O7 108.4(4) . . ?
O12 Cl2 O10 109.2(4) . . ?
O12 Cl2 O11 110.6(3) . . ?
O10 Cl2 O11 110.3(3) . . ?
O12 Cl2 O9 108.3(4) . . ?
O10 Cl2 O9 110.1(4) . . ?
O11 Cl2 O9 108.2(3) . . ?
O20 Cl3 O19 111.6(4) . . ?
O20 Cl3 O17 106.9(4) . . ?
O19 Cl3 O17 110.4(3) . . ?
O20 Cl3 O18 109.4(4) . . ?
O19 Cl3 O18 109.0(4) . . ?
O17 Cl3 O18 109.6(4) . . ?
O13 Cl4 O15 110.0(5) . . ?
O13 Cl4 O14 110.6(4) . . ?
O15 Cl4 O14 109.6(4) . . ?
O13 Cl4 O16 109.0(5) . . ?
O15 Cl4 O16 109.1(4) . . ?
O14 Cl4 O16 108.4(4) . . ?
C1 N1 C5 116.4(5) . . ?
C1 N1 Zn1 114.9(4) . . ?
C5 N1 Zn1 127.3(4) . . ?
C20 N2 C21 113.0(6) . . ?
C20 N2 C22 112.5(5) . . ?
C21 N2 C22 112.5(5) . . ?
C20 N2 Zn1 107.7(4) . . ?
C21 N2 Zn1 104.1(4) . . ?
C22 N2 Zn1 106.3(4) . . ?
C32 N3 C28 120.2(6) . . ?
C32 N3 Zn1 126.0(4) . . ?
C28 N3 Zn1 113.7(4) . . ?
C27 N4 C23 118.6(6) . . ?
C27 N4 Zn1 126.8(5) . . ?
C23 N4 Zn1 114.7(4) . . ?
C15 N5 C18 120.4(5) . . ?
C15 N5 C19 119.2(5) . . ?
C18 N5 C19 119.4(5) . . ?
C33 N6 C37 117.0(5) . . ?
C33 N6 Zn2 113.0(4) . . ?
C37 N6 Zn2 128.5(4) . . ?
C52 N7 C54 113.9(6) . . ?
C52 N7 C53 112.2(4) . . ?
C54 N7 C53 112.5(5) . . ?
C52 N7 Zn2 107.2(4) . . ?
C54 N7 Zn2 104.8(3) . . ?
C53 N7 Zn2 105.5(4) . . ?
C60 N8 C64 118.7(6) . . ?
C60 N8 Zn2 114.4(5) . . ?
C64 N8 Zn2 126.7(4) . . ?
C55 N9 C59 119.2(6) . . ?
C55 N9 Zn2 114.2(4) . . ?
C59 N9 Zn2 126.2(5) . . ?
C47 N10 C50 120.8(6) . . ?
C47 N10 C51 119.7(6) . . ?
C50 N10 C51 118.5(6) . . ?
C6 O1 C11 105.6(4) . . ?
Zn1 O2 H2A 115.3 . . ?
Zn1 O2 H2B 112.3 . . ?
H2A O2 H2B 88.5 . . ?
C38 O3 C43 106.0(4) . . ?
Zn2 O4 H4A 94.7 . . ?
Zn2 O4 H4B 120.0 . . ?
H4A O4 H4B 108.6 . . ?
C65 O21 H21 109.5 . . ?
C66 O22 H22 109.5 . . ?
C67 O23 H23 109.5 . . ?
C68 O24 H24A 109.5 . . ?
O2 Zn1 N4 96.4(2) . . ?
O2 Zn1 N1 114.0(2) . . ?
N4 Zn1 N1 120.4(2) . . ?
O2 Zn1 N3 92.9(2) . . ?
N4 Zn1 N3 116.6(2) . . ?
N1 Zn1 N3 111.82(19) . . ?
O2 Zn1 N2 166.8(2) . . ?
N4 Zn1 N2 80.0(2) . . ?
N1 Zn1 N2 78.4(2) . . ?
N3 Zn1 N2 77.8(2) . . ?
O4 Zn2 N9 95.64(19) . . ?
O4 Zn2 N6 114.47(19) . . ?
N9 Zn2 N6 121.9(2) . . ?
O4 Zn2 N8 91.9(2) . . ?
N9 Zn2 N8 115.7(2) . . ?
N6 Zn2 N8 111.75(18) . . ?
O4 Zn2 N7 165.3(2) . . ?
N9 Zn2 N7 79.64(19) . . ?
N6 Zn2 N7 79.5(2) . . ?
N8 Zn2 N7 77.9(2) . . ?
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
C1 N1 1.317(8) . ?
C1 C2 1.407(9) . ?
C1 C20 1.520(9) . ?
C2 C3 1.350(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(8) . ?
C4 C9 1.454(9) . ?
C5 C6 1.391(8) . ?
C5 N1 1.403(8) . ?
C6 O1 1.371(6) . ?
C6 C7 1.386(8) . ?
C7 C10 1.412(8) . ?
C7 C8 1.430(8) . ?
C8 C9 1.356(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.329(9) . ?
C10 H10 0.9500 . ?
C11 O1 1.393(7) . ?
C11 C12 1.441(8) . ?
C12 C17 1.391(9) . ?
C12 C13 1.408(8) . ?
C13 C14 1.368(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(8) . ?
C14 H14 0.9500 . ?
C15 N5 1.386(7) . ?
C15 C16 1.423(9) . ?
C16 C17 1.381(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N5 1.453(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N5 1.455(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N2 1.454(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N2 1.465(8) . ?
C21 C23 1.507(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N2 1.476(8) . ?
C22 C28 1.488(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.359(9) . ?
C23 N4 1.370(9) . ?
C24 C25 1.389(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(9) . ?
C26 H26 0.9500 . ?
C27 N4 1.344(8) . ?
C27 H27 0.9500 . ?
C28 N3 1.350(8) . ?
C28 C29 1.394(9) . ?
C29 C30 1.397(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(9) . ?
C31 H31 0.9500 . ?
C32 N3 1.328(9) . ?
C32 H32 0.9500 . ?
C33 N6 1.339(8) . ?
C33 C34 1.408(8) . ?
C33 C52 1.506(8) . ?
C34 C35 1.349(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(8) . ?
C35 H35 0.9500 . ?
C36 C41 1.426(9) . ?
C36 C37 1.435(8) . ?
C37 N6 1.379(8) . ?
C37 C38 1.399(8) . ?
C38 O3 1.361(7) . ?
C38 C39 1.392(9) . ?
C39 C40 1.410(8) . ?
C39 C42 1.415(9) . ?
C40 C41 1.341(9) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.351(9) . ?
C42 H42 0.9500 . ?
C43 O3 1.403(7) . ?
C43 C44 1.443(8) . ?
C44 C49 1.382(9) . ?
C44 C45 1.397(9) . ?
C45 C46 1.373(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.406(9) . ?
C46 H46 0.9500 . ?
C47 N10 1.368(8) . ?
C47 C48 1.403(9) . ?
C48 C49 1.385(9) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 N10 1.457(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N10 1.469(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N7 1.457(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N7 1.465(8) . ?
C53 C60 1.486(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N7 1.463(8) . ?
C54 C55 1.517(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N9 1.341(9) . ?
C55 C56 1.392(9) . ?
C56 C57 1.378(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.379(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(9) . ?
C58 H58 0.9500 . ?
C59 N9 1.344(8) . ?
C59 H59 0.9500 . ?
C60 N8 1.348(8) . ?
C60 C61 1.385(9) . ?
C61 C62 1.371(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.405(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.365(9) . ?
C63 H63 0.9500 . ?
C64 N8 1.349(9) . ?
C64 H64 0.9500 . ?
C65 O21 1.457(17) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 O22 1.385(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 O23 1.385(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 O24 1.40(3) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
Cl1 O5 1.398(6) . ?
Cl1 O6 1.402(6) . ?
Cl1 O8 1.410(6) . ?
Cl1 O7 1.436(5) . ?
Cl2 O12 1.423(5) . ?
Cl2 O10 1.428(5) . ?
Cl2 O11 1.432(5) . ?
Cl2 O9 1.456(6) . ?
Cl3 O20 1.396(6) . ?
Cl3 O19 1.413(5) . ?
Cl3 O17 1.435(5) . ?
Cl3 O18 1.447(6) . ?
Cl4 O13 1.400(7) . ?
Cl4 O15 1.424(6) . ?
Cl4 O14 1.433(6) . ?
Cl4 O16 1.440(7) . ?
N1 Zn1 2.068(5) . ?
N2 Zn1 2.186(6) . ?
N3 Zn1 2.108(5) . ?
N4 Zn1 2.045(5) . ?
N6 Zn2 2.087(5) . ?
N7 Zn2 2.186(5) . ?
N8 Zn2 2.123(5) . ?
N9 Zn2 2.074(5) . ?
O2 Zn1 2.007(5) . ?
O2 H2A 0.8528 . ?
O2 H2B 0.8540 . ?
O4 Zn2 2.008(5) . ?
O4 H4A 0.8485 . ?
O4 H4B 0.8475 . ?
O21 H21 0.8400 . ?
O22 H22 0.8400 . ?
O23 H23 0.8400 . ?
O24 H24A 0.8400 . ?
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
N1 C1 C2 C3 1.2(10) . . . . ?
C20 C1 C2 C3 -176.6(6) . . . . ?
C1 C2 C3 C4 -2.5(10) . . . . ?
C2 C3 C4 C5 -2.9(10) . . . . ?
C2 C3 C4 C9 -178.0(6) . . . . ?
C3 C4 C5 C6 -170.2(6) . . . . ?
C9 C4 C5 C6 5.0(9) . . . . ?
C3 C4 C5 N1 10.0(10) . . . . ?
C9 C4 C5 N1 -174.9(6) . . . . ?
C4 C5 C6 O1 169.8(6) . . . . ?
N1 C5 C6 O1 -10.3(10) . . . . ?
C4 C5 C6 C7 -3.2(10) . . . . ?
N1 C5 C6 C7 176.6(6) . . . . ?
O1 C6 C7 C10 -0.6(7) . . . . ?
C5 C6 C7 C10 173.4(6) . . . . ?
O1 C6 C7 C8 -175.1(6) . . . . ?
C5 C6 C7 C8 -1.2(10) . . . . ?
C6 C7 C8 C9 3.8(10) . . . . ?
C10 C7 C8 C9 -168.8(8) . . . . ?
C7 C8 C9 C4 -1.9(10) . . . . ?
C5 C4 C9 C8 -2.5(10) . . . . ?
C3 C4 C9 C8 172.4(7) . . . . ?
C6 C7 C10 C11 -0.2(8) . . . . ?
C8 C7 C10 C11 173.1(8) . . . . ?
C7 C10 C11 O1 0.8(8) . . . . ?
C7 C10 C11 C12 -178.6(7) . . . . ?
C10 C11 C12 C17 162.0(7) . . . . ?
O1 C11 C12 C17 -17.5(9) . . . . ?
C10 C11 C12 C13 -17.3(11) . . . . ?
O1 C11 C12 C13 163.3(6) . . . . ?
C17 C12 C13 C14 0.8(10) . . . . ?
C11 C12 C13 C14 -179.9(6) . . . . ?
C12 C13 C14 C15 0.5(10) . . . . ?
C13 C14 C15 N5 178.0(6) . . . . ?
C13 C14 C15 C16 -0.7(10) . . . . ?
N5 C15 C16 C17 -179.0(6) . . . . ?
C14 C15 C16 C17 -0.3(9) . . . . ?
C15 C16 C17 C12 1.6(10) . . . . ?
C13 C12 C17 C16 -1.8(9) . . . . ?
C11 C12 C17 C16 178.9(6) . . . . ?
N1 C1 C20 N2 8.5(9) . . . . ?
C2 C1 C20 N2 -173.6(6) . . . . ?
N2 C21 C23 C24 -151.6(7) . . . . ?
N2 C21 C23 N4 27.6(8) . . . . ?
N4 C23 C24 C25 -1.3(11) . . . . ?
C21 C23 C24 C25 178.0(7) . . . . ?
C23 C24 C25 C26 1.2(11) . . . . ?
C24 C25 C26 C27 -0.7(11) . . . . ?
C25 C26 C27 N4 0.3(11) . . . . ?
N2 C22 C28 N3 33.6(7) . . . . ?
N2 C22 C28 C29 -146.3(6) . . . . ?
N3 C28 C29 C30 0.8(10) . . . . ?
C22 C28 C29 C30 -179.3(6) . . . . ?
C28 C29 C30 C31 1.0(10) . . . . ?
C29 C30 C31 C32 -1.9(10) . . . . ?
C30 C31 C32 N3 1.2(10) . . . . ?
N6 C33 C34 C35 -2.8(10) . . . . ?
C52 C33 C34 C35 175.9(6) . . . . ?
C33 C34 C35 C36 4.3(9) . . . . ?
C34 C35 C36 C41 177.5(6) . . . . ?
C34 C35 C36 C37 -0.2(9) . . . . ?
C35 C36 C37 N6 -5.7(9) . . . . ?
C41 C36 C37 N6 176.5(6) . . . . ?
C35 C36 C37 C38 172.0(6) . . . . ?
C41 C36 C37 C38 -5.8(9) . . . . ?
N6 C37 C38 O3 7.9(10) . . . . ?
C36 C37 C38 O3 -169.8(6) . . . . ?
N6 C37 C38 C39 -177.1(6) . . . . ?
C36 C37 C38 C39 5.2(9) . . . . ?
O3 C38 C39 C40 174.7(6) . . . . ?
C37 C38 C39 C40 -0.9(10) . . . . ?
O3 C38 C39 C42 -0.6(8) . . . . ?
C37 C38 C39 C42 -176.3(6) . . . . ?
C38 C39 C40 C41 -3.1(10) . . . . ?
C42 C39 C40 C41 170.5(8) . . . . ?
C39 C40 C41 C36 2.3(11) . . . . ?
C35 C36 C41 C40 -175.4(6) . . . . ?
C37 C36 C41 C40 2.3(10) . . . . ?
C38 C39 C42 C43 1.7(8) . . . . ?
C40 C39 C42 C43 -172.5(8) . . . . ?
C39 C42 C43 O3 -2.1(8) . . . . ?
C39 C42 C43 C44 178.4(7) . . . . ?
C42 C43 C44 C49 8.5(12) . . . . ?
O3 C43 C44 C49 -170.9(6) . . . . ?
C42 C43 C44 C45 -170.4(8) . . . . ?
O3 C43 C44 C45 10.1(9) . . . . ?
C49 C44 C45 C46 3.9(10) . . . . ?
C43 C44 C45 C46 -177.1(6) . . . . ?
C44 C45 C46 C47 -0.1(11) . . . . ?
C45 C46 C47 N10 174.9(7) . . . . ?
C45 C46 C47 C48 -3.9(10) . . . . ?
N10 C47 C48 C49 -174.7(6) . . . . ?
C46 C47 C48 C49 4.1(10) . . . . ?
C45 C44 C49 C48 -3.7(10) . . . . ?
C43 C44 C49 C48 177.3(6) . . . . ?
C47 C48 C49 C44 -0.3(11) . . . . ?
N6 C33 C52 N7 -8.8(9) . . . . ?
C34 C33 C52 N7 172.5(6) . . . . ?
N7 C54 C55 N9 -32.5(8) . . . . ?
N7 C54 C55 C56 148.9(6) . . . . ?
N9 C55 C56 C57 2.7(10) . . . . ?
C54 C55 C56 C57 -178.8(6) . . . . ?
C55 C56 C57 C58 -1.1(10) . . . . ?
C56 C57 C58 C59 0.1(11) . . . . ?
C57 C58 C59 N9 -0.6(11) . . . . ?
N7 C53 C60 N8 -34.8(7) . . . . ?
N7 C53 C60 C61 146.2(6) . . . . ?
N8 C60 C61 C62 0.0(10) . . . . ?
C53 C60 C61 C62 179.0(6) . . . . ?
C60 C61 C62 C63 -1.7(10) . . . . ?
C61 C62 C63 C64 1.6(9) . . . . ?
C62 C63 C64 N8 0.2(9) . . . . ?
C2 C1 N1 C5 5.4(9) . . . . ?
C20 C1 N1 C5 -176.8(6) . . . . ?
C2 C1 N1 Zn1 -162.0(5) . . . . ?
C20 C1 N1 Zn1 15.8(8) . . . . ?
C6 C5 N1 C1 169.1(6) . . . . ?
C4 C5 N1 C1 -11.0(9) . . . . ?
C6 C5 N1 Zn1 -25.2(9) . . . . ?
C4 C5 N1 Zn1 154.6(5) . . . . ?
C1 C20 N2 C21 88.4(7) . . . . ?
C1 C20 N2 C22 -142.8(6) . . . . ?
C1 C20 N2 Zn1 -26.0(7) . . . . ?
C23 C21 N2 C20 -155.1(5) . . . . ?
C23 C21 N2 C22 76.1(7) . . . . ?
C23 C21 N2 Zn1 -38.5(6) . . . . ?
C28 C22 N2 C20 75.3(7) . . . . ?
C28 C22 N2 C21 -155.7(5) . . . . ?
C28 C22 N2 Zn1 -42.4(5) . . . . ?
C31 C32 N3 C28 0.6(9) . . . . ?
C31 C32 N3 Zn1 -174.8(5) . . . . ?
C29 C28 N3 C32 -1.6(9) . . . . ?
C22 C28 N3 C32 178.5(5) . . . . ?
C29 C28 N3 Zn1 174.4(5) . . . . ?
C22 C28 N3 Zn1 -5.6(7) . . . . ?
C26 C27 N4 C23 -0.3(10) . . . . ?
C26 C27 N4 Zn1 -179.4(5) . . . . ?
C24 C23 N4 C27 0.8(10) . . . . ?
C21 C23 N4 C27 -178.5(6) . . . . ?
C24 C23 N4 Zn1 180.0(5) . . . . ?
C21 C23 N4 Zn1 0.7(7) . . . . ?
C14 C15 N5 C18 -168.2(6) . . . . ?
C16 C15 N5 C18 10.5(9) . . . . ?
C14 C15 N5 C19 0.2(9) . . . . ?
C16 C15 N5 C19 178.8(6) . . . . ?
C34 C33 N6 C37 -2.8(9) . . . . ?
C52 C33 N6 C37 178.5(5) . . . . ?
C34 C33 N6 Zn2 164.3(5) . . . . ?
C52 C33 N6 Zn2 -14.4(7) . . . . ?
C38 C37 N6 C33 -170.4(6) . . . . ?
C36 C37 N6 C33 7.1(8) . . . . ?
C38 C37 N6 Zn2 24.7(8) . . . . ?
C36 C37 N6 Zn2 -157.8(5) . . . . ?
C33 C52 N7 C54 -90.1(7) . . . . ?
C33 C52 N7 C53 140.7(6) . . . . ?
C33 C52 N7 Zn2 25.4(6) . . . . ?
C55 C54 N7 C52 156.7(5) . . . . ?
C55 C54 N7 C53 -74.2(6) . . . . ?
C55 C54 N7 Zn2 39.9(6) . . . . ?
C60 C53 N7 C52 -73.8(7) . . . . ?
C60 C53 N7 C54 156.2(5) . . . . ?
C60 C53 N7 Zn2 42.5(5) . . . . ?
C61 C60 N8 C64 1.7(9) . . . . ?
C53 C60 N8 C64 -177.3(5) . . . . ?
C61 C60 N8 Zn2 -173.9(5) . . . . ?
C53 C60 N8 Zn2 7.1(7) . . . . ?
C63 C64 N8 C60 -1.9(9) . . . . ?
C63 C64 N8 Zn2 173.2(4) . . . . ?
C56 C55 N9 C59 -3.1(9) . . . . ?
C54 C55 N9 C59 178.3(6) . . . . ?
C56 C55 N9 Zn2 -176.0(5) . . . . ?
C54 C55 N9 Zn2 5.4(7) . . . . ?
C58 C59 N9 C55 2.1(10) . . . . ?
C58 C59 N9 Zn2 174.0(5) . . . . ?
C48 C47 N10 C50 171.2(6) . . . . ?
C46 C47 N10 C50 -7.5(10) . . . . ?
C48 C47 N10 C51 2.7(10) . . . . ?
C46 C47 N10 C51 -176.0(7) . . . . ?
C7 C6 O1 C11 1.0(7) . . . . ?
C5 C6 O1 C11 -172.8(6) . . . . ?
C10 C11 O1 C6 -1.2(7) . . . . ?
C12 C11 O1 C6 178.4(5) . . . . ?
C39 C38 O3 C43 -0.6(7) . . . . ?
C37 C38 O3 C43 175.0(6) . . . . ?
C42 C43 O3 C38 1.7(7) . . . . ?
C44 C43 O3 C38 -178.7(6) . . . . ?
C27 N4 Zn1 O2 -6.0(6) . . . . ?
C23 N4 Zn1 O2 175.0(4) . . . . ?
C27 N4 Zn1 N1 -128.6(5) . . . . ?
C23 N4 Zn1 N1 52.3(5) . . . . ?
C27 N4 Zn1 N3 90.5(6) . . . . ?
C23 N4 Zn1 N3 -88.6(5) . . . . ?
C27 N4 Zn1 N2 161.3(6) . . . . ?
C23 N4 Zn1 N2 -17.8(4) . . . . ?
C1 N1 Zn1 O2 151.7(4) . . . . ?
C5 N1 Zn1 O2 -14.1(5) . . . . ?
C1 N1 Zn1 N4 -94.6(5) . . . . ?
C5 N1 Zn1 N4 99.6(5) . . . . ?
C1 N1 Zn1 N3 48.0(5) . . . . ?
C5 N1 Zn1 N3 -117.8(5) . . . . ?
C1 N1 Zn1 N2 -23.6(5) . . . . ?
C5 N1 Zn1 N2 170.5(5) . . . . ?
C32 N3 Zn1 O2 -28.6(5) . . . . ?
C28 N3 Zn1 O2 155.7(4) . . . . ?
C32 N3 Zn1 N4 -127.2(5) . . . . ?
C28 N3 Zn1 N4 57.2(5) . . . . ?
C32 N3 Zn1 N1 88.6(5) . . . . ?
C28 N3 Zn1 N1 -87.0(4) . . . . ?
C32 N3 Zn1 N2 160.7(5) . . . . ?
C28 N3 Zn1 N2 -14.9(4) . . . . ?
C20 N2 Zn1 O2 -134.5(8) . . . . ?
C21 N2 Zn1 O2 105.3(8) . . . . ?
C22 N2 Zn1 O2 -13.7(10) . . . . ?
C20 N2 Zn1 N4 150.6(4) . . . . ?
C21 N2 Zn1 N4 30.3(4) . . . . ?
C22 N2 Zn1 N4 -88.6(4) . . . . ?
C20 N2 Zn1 N1 26.4(4) . . . . ?
C21 N2 Zn1 N1 -93.8(4) . . . . ?
C22 N2 Zn1 N1 147.2(4) . . . . ?
C20 N2 Zn1 N3 -89.2(4) . . . . ?
C21 N2 Zn1 N3 150.6(5) . . . . ?
C22 N2 Zn1 N3 31.6(4) . . . . ?
C55 N9 Zn2 O4 179.7(4) . . . . ?
C59 N9 Zn2 O4 7.4(5) . . . . ?
C55 N9 Zn2 N6 -56.8(5) . . . . ?
C59 N9 Zn2 N6 130.9(5) . . . . ?
C55 N9 Zn2 N8 84.8(5) . . . . ?
C59 N9 Zn2 N8 -87.4(5) . . . . ?
C55 N9 Zn2 N7 13.8(4) . . . . ?
C59 N9 Zn2 N7 -158.5(6) . . . . ?
C33 N6 Zn2 O4 -153.0(4) . . . . ?
C37 N6 Zn2 O4 12.4(5) . . . . ?
C33 N6 Zn2 N9 92.8(4) . . . . ?
C37 N6 Zn2 N9 -101.8(5) . . . . ?
C33 N6 Zn2 N8 -50.2(5) . . . . ?
C37 N6 Zn2 N8 115.2(5) . . . . ?
C33 N6 Zn2 N7 22.1(4) . . . . ?
C37 N6 Zn2 N7 -172.5(5) . . . . ?
C60 N8 Zn2 O4 -156.0(4) . . . . ?
C64 N8 Zn2 O4 28.8(5) . . . . ?
C60 N8 Zn2 N9 -58.8(4) . . . . ?
C64 N8 Zn2 N9 126.0(5) . . . . ?
C60 N8 Zn2 N6 86.7(4) . . . . ?
C64 N8 Zn2 N6 -88.5(5) . . . . ?
C60 N8 Zn2 N7 13.3(4) . . . . ?
C64 N8 Zn2 N7 -161.9(5) . . . . ?
C52 N7 Zn2 O4 136.7(7) . . . . ?
C54 N7 Zn2 O4 -101.9(8) . . . . ?
C53 N7 Zn2 O4 16.9(9) . . . . ?
C52 N7 Zn2 N9 -150.9(4) . . . . ?
C54 N7 Zn2 N9 -29.5(4) . . . . ?
C53 N7 Zn2 N9 89.4(4) . . . . ?
C52 N7 Zn2 N6 -25.4(4) . . . . ?
C54 N7 Zn2 N6 95.9(4) . . . . ?
C53 N7 Zn2 N6 -145.2(4) . . . . ?
C52 N7 Zn2 N8 89.8(4) . . . . ?
C54 N7 Zn2 N8 -148.9(4) . . . . ?
C53 N7 Zn2 N8 -30.0(3) . . . . ?
