#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007940.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_7007940
loop_
_publ_author_name
'Fontecha, Julia Barreira'
'Goetz, Sandrine'
'McKee, Vickie'
_publ_section_title
;
 Dinuclear complexes of a pseudocalixarene macrocycle: structural
 consequences of intramolecular hydrogen bonding.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              923
_journal_page_last               929
_journal_paper_doi               10.1039/b413639j
_journal_year                    2005
_chemical_formula_sum            'C57 H80.1 Cl2 N4 O8.05 Zn2'
_chemical_formula_weight         1151.79
_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                103.4880(10)
_cell_angle_beta                 95.6630(10)
_cell_angle_gamma                93.0300(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8372(7)
_cell_length_b                   14.7550(7)
_cell_length_c                   16.8022(8)
_cell_measurement_reflns_used    14554
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.20
_cell_volume                     3309.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23643
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.697745
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1217
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         11600
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0722
_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)+(0.1388P)²+5.2564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                9694
_reflns_number_total             11600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413639j.txt
_cod_data_source_block           test_3
_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_original_formula_sum        'C57 H80.10 Cl2 N4 O8.05 Zn2'
_cod_database_code               7007940
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
Zn1 Zn 0.4060(2) 0.54567(17) 0.16557(16) 0.0344(3) Uani 0.85 1 d P . .
Zn1' Zn 0.4139(12) 0.5259(10) 0.1791(10) 0.053(3) Uani 0.15 1 d P . .
O1W O 0.476(2) 0.435(2) 0.262(2) 0.086(8) Uiso 0.15 1 d P . .
Zn2 Zn 0.4257(2) 0.79423(14) 0.16730(18) 0.0342(4) Uani 0.60 1 d P . .
Zn2' Zn 0.4339(4) 0.8250(2) 0.1791(3) 0.0500(10) Uani 0.40 1 d P . .
O2W O 0.5022(7) 0.9578(7) 0.2554(6) 0.062(2) Uani 0.40 1 d P . .
Cl1 Cl 0.34610(7) 0.65238(7) 0.09664(6) 0.0401(3) Uani 1 1 d . . .
Cl2 Cl 0.20108(10) 1.13871(10) 0.14193(10) 0.0652(4) Uani 1 1 d . . .
O1 O 0.55213(19) 0.59566(19) 0.19173(18) 0.0374(6) Uani 1 1 d . . .
C1 C 0.6338(3) 0.5503(3) 0.1777(2) 0.0348(8) Uani 1 1 d . . .
C2 C 0.6274(3) 0.4587(3) 0.1295(2) 0.0352(8) Uani 1 1 d . B .
C3 C 0.7132(3) 0.4122(3) 0.1191(3) 0.0391(9) Uani 1 1 d . . .
H3 H 0.7081 0.3493 0.0877 0.047 Uiso 1 1 calc R . .
C4 C 0.8046(3) 0.4541(3) 0.1525(3) 0.0424(10) Uani 1 1 d . . .
C5 C 0.8978(3) 0.4041(4) 0.1377(3) 0.0543(12) Uani 1 1 d . . .
C6 C 0.9701(4) 0.4271(5) 0.2141(4) 0.0785(18) Uani 1 1 d . . .
H6A H 1.0288 0.3942 0.2028 0.050 Uiso 1 1 calc R . .
H6B H 0.9411 0.4073 0.2588 0.050 Uiso 1 1 calc R . .
H6C H 0.9873 0.4946 0.2303 0.050 Uiso 1 1 calc R . .
C7 C 0.8783(5) 0.2991(5) 0.1091(6) 0.106(3) Uani 1 1 d . . .
H7A H 0.9399 0.2704 0.1006 0.050 Uiso 1 1 calc R . .
H7B H 0.8350 0.2834 0.0572 0.050 Uiso 1 1 calc R . .
H7C H 0.8472 0.2753 0.1509 0.050 Uiso 1 1 calc R . .
C8 C 0.9436(5) 0.4362(7) 0.0681(5) 0.108(3) Uani 1 1 d . . .
H8A H 1.0035 0.4050 0.0580 0.050 Uiso 1 1 calc R . .
H8B H 0.9589 0.5040 0.0843 0.050 Uiso 1 1 calc R . .
H8C H 0.8976 0.4199 0.0178 0.050 Uiso 1 1 calc R . .
C9 C 0.8081(3) 0.5473(3) 0.1970(3) 0.0437(10) Uani 1 1 d . . .
H9 H 0.8699 0.5787 0.2195 0.052 Uiso 1 1 calc R . .
C10 C 0.7259(3) 0.5962(3) 0.2100(3) 0.0393(9) Uani 1 1 d . . .
C11 C 0.7358(3) 0.6980(3) 0.2591(3) 0.0439(10) Uani 1 1 d . . .
H11A H 0.6810 0.7087 0.2930 0.053 Uiso 1 1 calc R . .
H11B H 0.7969 0.7091 0.2971 0.053 Uiso 1 1 calc R . .
C12 C 0.7366(3) 0.7680(3) 0.2059(3) 0.0403(9) Uani 1 1 d . . .
C13 C 0.8236(3) 0.8091(3) 0.1917(3) 0.0452(10) Uani 1 1 d . . .
H13 H 0.8826 0.7930 0.2169 0.054 Uiso 1 1 calc R . .
C14 C 0.8294(3) 0.8734(3) 0.1421(3) 0.0448(10) Uani 1 1 d . . .
C15 C 0.9276(3) 0.9163(4) 0.1275(4) 0.0547(12) Uani 1 1 d . . .
C16 C 0.9722(4) 0.8444(4) 0.0637(4) 0.0647(14) Uani 1 1 d . . .
H16A H 0.9283 0.8281 0.0121 0.050 Uiso 1 1 calc R . .
H16B H 0.9818 0.7882 0.0842 0.050 Uiso 1 1 calc R . .
H16C H 1.0351 0.8708 0.0537 0.050 Uiso 1 1 calc R . .
C17 C 0.9153(4) 1.0033(4) 0.0927(5) 0.0788(19) Uani 1 1 d . . .
H17A H 0.8714 0.9864 0.0412 0.050 Uiso 1 1 calc R . .
H17B H 0.9789 1.0274 0.0821 0.050 Uiso 1 1 calc R . .
H17C H 0.8877 1.0516 0.1327 0.050 Uiso 1 1 calc R . .
C18 C 0.9951(4) 0.9433(5) 0.2073(4) 0.0766(18) Uani 1 1 d . . .
H18A H 1.0574 0.9710 0.1974 0.050 Uiso 1 1 calc R . .
H18B H 1.0062 0.8876 0.2281 0.050 Uiso 1 1 calc R . .
H18C H 0.9653 0.9889 0.2480 0.050 Uiso 1 1 calc R . .
C19 C 0.7420(3) 0.8924(3) 0.1047(3) 0.0441(10) Uani 1 1 d . . .
H19 H 0.7430 0.9329 0.0682 0.053 Uiso 1 1 calc R . .
C20 C 0.6512(3) 0.8542(3) 0.1184(3) 0.0379(9) Uani 1 1 d . . .
C21 C 0.6482(3) 0.7934(3) 0.1711(3) 0.0363(9) Uani 1 1 d . . .
O2 O 0.56333(19) 0.7580(2) 0.18713(18) 0.0381(6) Uani 1 1 d . . .
C22 C 0.5663(3) 0.8750(3) 0.0699(3) 0.0387(9) Uani 1 1 d . . .
H22 H 0.5783 0.9076 0.0289 0.046 Uiso 1 1 calc R . .
N1 N 0.4771(3) 0.8543(2) 0.0764(2) 0.0410(8) Uani 1 1 d . B .
C23 C 0.4043(3) 0.8764(4) 0.0148(3) 0.0527(12) Uani 1 1 d . . .
H23A H 0.3694 0.8173 -0.0184 0.063 Uiso 1 1 calc R A 1
H23B H 0.4387 0.9058 -0.0228 0.063 Uiso 1 1 calc R A 1
C24 C 0.3314(3) 0.9401(4) 0.0515(4) 0.0575(13) Uani 0.80 1 d P B 1
H24 H 0.2890 0.9530 0.0043 0.069 Uiso 0.80 1 calc PR B 1
O3 O 0.3804(3) 1.0238(3) 0.0928(3) 0.0459(9) Uani 0.80 1 d P B 1
C24' C 0.3314(3) 0.9401(4) 0.0515(4) 0.0575(13) Uani 0.20 1 d P B 2
H24' H 0.3754 0.9839 0.0965 0.069 Uiso 0.20 1 calc PR B 2
O3' O 0.2825(14) 0.9987(15) 0.0246(13) 0.068(5) Uani 0.20 1 d P B 2
C25 C 0.2630(3) 0.8997(4) 0.1041(4) 0.0625(15) Uani 1 1 d . . .
H25A H 0.2117 0.9432 0.1180 0.075 Uiso 1 1 calc R B 1
H25B H 0.2306 0.8395 0.0707 0.075 Uiso 1 1 calc R B 1
N2 N 0.3124(3) 0.8843(3) 0.1807(3) 0.0542(11) Uani 1 1 d . B .
C26 C 0.2831(6) 0.9242(4) 0.2484(5) 0.089(2) Uani 1 1 d . . .
H26 H 0.2363 0.9686 0.2458 0.107 Uiso 1 1 calc R B 1
C27 C 0.3131(7) 0.9094(4) 0.3298(5) 0.103(3) Uani 0.60 1 d P B 1
C28 C 0.2945(6) 0.9714(5) 0.4066(6) 0.056(2) Uani 0.60 1 d P B 1
H28 H 0.2658 1.0275 0.4024 0.067 Uiso 0.60 1 calc PR B 1
C29 C 0.3139(6) 0.9580(6) 0.4849(6) 0.058(2) Uani 0.60 1 d P B 1
C30 C 0.2823(8) 1.0215(7) 0.5627(7) 0.079(3) Uani 0.60 1 d P B 1
C31 C 0.2226(9) 1.1029(7) 0.5398(7) 0.143(4) Uani 0.60 1 d P B 1
H31A H 0.1682 1.0757 0.4977 0.050 Uiso 0.60 1 calc PR B 1
H31B H 0.2655 1.1444 0.5185 0.050 Uiso 0.60 1 calc PR B 1
H31C H 0.1974 1.1388 0.5891 0.050 Uiso 0.60 1 calc PR B 1
C32 C 0.1993(10) 0.9658(7) 0.5975(7) 0.155(5) Uani 0.60 1 d P B 1
H32A H 0.1441 0.9447 0.5546 0.050 Uiso 0.60 1 calc PR B 1
H32B H 0.1772 1.0072 0.6457 0.050 Uiso 0.60 1 calc PR B 1
H32C H 0.2260 0.9115 0.6134 0.050 Uiso 0.60 1 calc PR B 1
C33 C 0.3805(11) 1.0565(10) 0.6305(9) 0.131(6) Uani 0.60 1 d PU B 1
H33A H 0.3615 1.0936 0.6821 0.050 Uiso 0.60 1 calc PR B 1
H33B H 0.4261 1.0947 0.6084 0.050 Uiso 0.60 1 calc PR B 1
H33C H 0.4120 1.0018 0.6410 0.050 Uiso 0.60 1 calc PR B 1
C34 C 0.3648(6) 0.8816(6) 0.4926(5) 0.054(2) Uani 0.60 1 d P B 1
H34 H 0.3854 0.8723 0.5455 0.065 Uiso 0.60 1 calc PR B 1
C35 C 0.3846(8) 0.8212(4) 0.4247(4) 0.106(3) Uani 0.60 1 d P B 1
C27' C 0.3131(7) 0.9094(4) 0.3298(5) 0.103(3) Uani 0.40 1 d P B 2
C28' C 0.2186(11) 0.9484(12) 0.3727(9) 0.071(4) Uani 0.40 1 d P B 2
H28' H 0.1698 0.9789 0.3476 0.085 Uiso 0.40 1 calc PR B 2
C29' C 0.2180(12) 0.9318(14) 0.4499(11) 0.085(5) Uani 0.40 1 d P B 2
C30' C 0.1552(16) 0.987(2) 0.5130(14) 0.123(9) Uani 0.40 1 d P B 2
C31' C 0.2226(9) 1.1029(7) 0.5398(7) 0.143(4) Uani 0.40 1 d P B 2
H31D H 0.2077 1.1349 0.4956 0.050 Uiso 0.40 1 calc PR B 2
H31E H 0.2927 1.0956 0.5466 0.050 Uiso 0.40 1 calc PR B 2
H31F H 0.2033 1.1399 0.5914 0.050 Uiso 0.40 1 calc PR B 2
C32' C 0.1993(10) 0.9658(7) 0.5975(7) 0.155(5) Uani 0.40 1 d P B 2
H32D H 0.2693 0.9593 0.5969 0.050 Uiso 0.40 1 calc PR B 2
H32E H 0.1671 0.9076 0.6040 0.050 Uiso 0.40 1 calc PR B 2
H32F H 0.1885 1.0174 0.6435 0.050 Uiso 0.40 1 calc PR B 2
C33' C 0.0519(19) 0.988(2) 0.4651(18) 0.179(13) Uani 0.40 1 d PU B 2
H33D H 0.0590 1.0114 0.4160 0.050 Uiso 0.40 1 calc PR B 2
H33E H 0.0118 1.0282 0.5009 0.050 Uiso 0.40 1 calc PR B 2
H33F H 0.0205 0.9240 0.4486 0.050 Uiso 0.40 1 calc PR B 2
C34' C 0.2814(12) 0.8676(12) 0.4698(9) 0.073(4) Uani 0.40 1 d P B 2
H34' H 0.2667 0.8447 0.5159 0.088 Uiso 0.40 1 calc PR B 2
C35' C 0.3846(8) 0.8212(4) 0.4247(4) 0.106(3) Uani 0.40 1 d P B 2
C36 C 0.3693(6) 0.8383(4) 0.3448(4) 0.078(2) Uani 1 1 d . . .
O4 O 0.4093(3) 0.7843(2) 0.28372(19) 0.0507(8) Uani 1 1 d . B .
C37 C 0.4430(7) 0.7451(5) 0.4407(4) 0.100(3) Uani 1 1 d . . .
H37A H 0.4731 0.7635 0.4987 0.120 Uiso 1 1 calc R B 1
H37B H 0.4965 0.7394 0.4053 0.120 Uiso 1 1 calc R B 1
C38 C 0.3895(5) 0.6503(4) 0.4266(3) 0.0637(14) Uani 1 1 d . B .
C39 C 0.3667(4) 0.6166(4) 0.4933(3) 0.0675(15) Uani 1 1 d D . .
H39 H 0.3856 0.6548 0.5471 0.081 Uiso 1 1 calc R B .
C40 C 0.3178(4) 0.5297(4) 0.4857(3) 0.0633(14) Uani 1 1 d . B .
C41 C 0.2973(5) 0.4954(5) 0.5623(4) 0.085(2) Uani 0.85 1 d PD B 1
C42 C 0.2358(7) 0.5629(7) 0.6145(5) 0.106(3) Uani 0.85 1 d PD B 1
H42A H 0.2229 0.5405 0.6633 0.050 Uiso 0.85 1 calc PR B 1
H42B H 0.1740 0.5668 0.5821 0.050 Uiso 0.85 1 calc PR B 1
H42C H 0.2710 0.6250 0.6319 0.050 Uiso 0.85 1 calc PR B 1
C43 C 0.2407(9) 0.4009(6) 0.5411(5) 0.118(4) Uani 0.85 1 d PD B 1
H43A H 0.2303 0.3819 0.5920 0.050 Uiso 0.85 1 calc PR B 1
H43B H 0.2775 0.3548 0.5072 0.050 Uiso 0.85 1 calc PR B 1
H43C H 0.1776 0.4046 0.5105 0.050 Uiso 0.85 1 calc PR B 1
C44 C 0.3949(7) 0.4904(9) 0.6122(6) 0.115(4) Uani 0.80 1 d PD B 1
H44A H 0.3832 0.4678 0.6611 0.050 Uiso 0.85 1 calc PR B 1
H44B H 0.4294 0.5527 0.6293 0.050 Uiso 0.85 1 calc PR B 1
H44C H 0.4346 0.4474 0.5782 0.050 Uiso 0.85 1 calc PR B 1
C41' C 0.2973(5) 0.4954(5) 0.5623(4) 0.085 Uani 0.15 1 d P B 2
C42' C 0.1877 0.4645 0.5540 0.050 Uiso 0.15 1 d P B 2
H42D H 0.1662 0.4297 0.4973 0.075 Uiso 0.15 1 d P C 2
H42E H 0.1507 0.5198 0.5678 0.075 Uiso 0.15 1 d P D 2
H42F H 0.1767 0.4244 0.5917 0.075 Uiso 0.15 1 d P E 2
C43' C 0.3490 0.4072 0.5563 0.050 Uiso 0.15 1 d P B 2
H43D H 0.3353 0.3676 0.5003 0.075 Uiso 0.15 1 d P F 2
H43E H 0.3262 0.3734 0.5955 0.075 Uiso 0.15 1 d P G 2
H43F H 0.4193 0.4235 0.5693 0.075 Uiso 0.15 1 d P H 2
C44' C 0.3224 0.5629 0.6451 0.050 Uiso 0.15 1 d PD B 2
H44D H 0.3039 0.5333 0.6884 0.075 Uiso 0.15 1 d P I 2
H44E H 0.2873 0.6191 0.6467 0.075 Uiso 0.15 1 d P J 2
H44F H 0.3927 0.5801 0.6539 0.075 Uiso 0.15 1 d P K 2
C45 C 0.2910(4) 0.4767(4) 0.4063(3) 0.0619(14) Uani 1 1 d D . .
H45 H 0.2560 0.4177 0.3988 0.074 Uiso 1 1 calc R B .
C46 C 0.3135(4) 0.5068(3) 0.3357(3) 0.0514(11) Uani 1 1 d . B .
C47 C 0.3648(4) 0.5931(3) 0.3471(3) 0.0500(11) Uani 1 1 d D . .
O5 O 0.3929(3) 0.6207(2) 0.28188(18) 0.0479(7) Uani 1 1 d . B .
C48 C 0.2736(4) 0.4470(3) 0.2552(3) 0.0499(11) Uani 1 1 d . . .
H48 H 0.2286 0.3963 0.2558 0.060 Uiso 1 1 calc R B .
N3 N 0.2931(2) 0.4560(2) 0.1836(2) 0.0386(8) Uani 1 1 d . B .
C49 C 0.2393(3) 0.3914(3) 0.1112(3) 0.0444(10) Uani 1 1 d . . .
H49A H 0.2025 0.4281 0.0779 0.053 Uiso 1 1 calc R B .
H49B H 0.1915 0.3510 0.1299 0.053 Uiso 1 1 calc R . .
C50 C 0.3042(3) 0.3290(3) 0.0561(3) 0.0426(10) Uani 1 1 d . B .
H50 H 0.2604 0.2867 0.0099 0.051 Uiso 1 1 calc R . .
O6 O 0.3564(2) 0.2718(2) 0.0993(2) 0.0514(8) Uani 1 1 d . . .
C51 C 0.3773(3) 0.3814(3) 0.0182(3) 0.0408(9) Uani 1 1 d . . .
H51A H 0.4089 0.3359 -0.0223 0.049 Uiso 1 1 calc R B .
H51B H 0.3426 0.4226 -0.0117 0.049 Uiso 1 1 calc R . .
N4 N 0.4530(2) 0.4383(2) 0.08046(19) 0.0343(7) Uani 1 1 d . B .
C52 C 0.5390(3) 0.4102(3) 0.0810(2) 0.0347(8) Uani 1 1 d . . .
H52 H 0.5458 0.3509 0.0457 0.042 Uiso 1 1 calc R B .
O61 O 0.1394(7) 1.2700(5) 0.2953(6) 0.078(3) Uani 0.25 1 d PD L 1
C62 C 0.0579(13) 1.2317(15) 0.3158(12) 0.047(5) Uani 0.25 1 d PD L 1
H62A H 0.0188 1.2804 0.3451 0.050 Uiso 0.25 1 calc PR L 1
H62B H 0.0173 1.1932 0.2665 0.050 Uiso 0.25 1 calc PR L 1
C63 C 0.091(2) 1.180(2) 0.3642(18) 0.077(7) Uiso 0.25 1 d PD L 1
H63A H 0.0365 1.1507 0.3845 0.050 Uiso 0.25 1 calc PR L 1
H63B H 0.1339 1.2192 0.4109 0.050 Uiso 0.25 1 calc PR L 1
H63C H 0.1281 1.1314 0.3334 0.050 Uiso 0.25 1 calc PR L 1
O61' O 0.1394(7) 1.2700(5) 0.2953(6) 0.078(3) Uani 0.25 1 d PD M 2
C62' C 0.104(3) 1.214(3) 0.340(2) 0.32(7) Uani 0.25 1 d PD M 2
H62C H 0.1225 1.1496 0.3224 0.050 Uiso 0.25 1 calc PR M 2
H62D H 0.1256 1.2387 0.3999 0.050 Uiso 0.25 1 calc PR M 2
C63' C 0.009(2) 1.219(3) 0.324(2) 0.097(10) Uiso 0.25 1 d PD M 2
H63D H -0.0260 1.1849 0.3566 0.050 Uiso 0.25 1 calc PR M 2
H63E H -0.0103 1.1919 0.2651 0.050 Uiso 0.25 1 calc PR M 2
H63F H -0.0057 1.2850 0.3373 0.050 Uiso 0.25 1 calc PR M 2
C71 C 0.1170(9) 0.6857(9) 0.2002(11) 0.100(5) Uani 0.50 1 d PDU . .
H71A H 0.1810 0.6881 0.1801 0.050 Uiso 0.50 1 calc PR . .
H71B H 0.0825 0.7394 0.1914 0.050 Uiso 0.50 1 calc PR . .
H71C H 0.0791 0.6277 0.1703 0.050 Uiso 0.50 1 calc PR . .
C72 C 0.1278(9) 0.6880(12) 0.2745(11) 0.114(5) Uani 0.50 1 d PDU . .
H72A H 0.1679 0.7462 0.3031 0.050 Uiso 0.50 1 calc PR . .
H72B H 0.1656 0.6349 0.2821 0.050 Uiso 0.50 1 calc PR . .
O71 O 0.0422(9) 0.6843(9) 0.3144(6) 0.113(3) Uani 0.50 1 d PDU . .
C73 C 0.026(2) 0.697(2) 0.4016(11) 0.221(14) Uani 0.50 1 d PDU . .
H73A H 0.0609 0.7575 0.4325 0.050 Uiso 0.50 1 calc PR . .
H73B H -0.0445 0.7042 0.4050 0.050 Uiso 0.50 1 calc PR . .
C74 C 0.050(2) 0.637(2) 0.4378(14) 0.26(2) Uani 0.50 1 d PDU . .
H74A H 0.0324 0.6547 0.4943 0.050 Uiso 0.50 1 calc PR . .
H74B H 0.1201 0.6325 0.4391 0.050 Uiso 0.50 1 calc PR . .
H74C H 0.0153 0.5771 0.4089 0.050 Uiso 0.50 1 calc PR . .
C81 C 0.5932(13) 0.7524(16) 0.6701(12) 0.175(13) Uani 0.50 1 d PDU . .
H81A H 0.6615 0.7605 0.6605 0.050 Uiso 0.50 1 calc PR . .
H81B H 0.5558 0.7130 0.6204 0.050 Uiso 0.50 1 calc PR . .
H81C H 0.5891 0.7225 0.7161 0.050 Uiso 0.50 1 calc PR . .
C82 C 0.5607(12) 0.8267(15) 0.6863(13) 0.142(8) Uani 0.50 1 d PDU . .
H82A H 0.5690 0.8584 0.6413 0.050 Uiso 0.50 1 calc PR . .
H82B H 0.5977 0.8656 0.7374 0.050 Uiso 0.50 1 calc PR . .
O81 O 0.4582(9) 0.8192(10) 0.6977(7) 0.120(4) Uani 0.50 1 d PDU . .
C83 C 0.4175(11) 0.836(2) 0.7756(9) 0.204(15) Uani 0.50 1 d PDU . .
H83A H 0.4354 0.7852 0.8021 0.050 Uiso 0.50 1 calc PR . .
H83B H 0.4513 0.8948 0.8109 0.050 Uiso 0.50 1 calc PR . .
C84 C 0.3289(11) 0.8431(15) 0.7781(9) 0.124(7) Uani 0.50 1 d PDU . .
H84A H 0.3122 0.8393 0.8326 0.050 Uiso 0.50 1 calc PR . .
H84B H 0.2927 0.7921 0.7359 0.050 Uiso 0.50 1 calc PR . .
H84C H 0.3119 0.9032 0.7676 0.050 Uiso 0.50 1 calc PR . .
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
O5 Zn1 N4 154.51(16) . . ?
O5 Zn1 N3 85.67(16) . . ?
N4 Zn1 N3 90.12(16) . . ?
O5 Zn1 O1 85.05(16) . . ?
N4 Zn1 O1 85.59(16) . . ?
N3 Zn1 O1 148.64(15) . . ?
O5 Zn1 Cl1 97.18(13) . . ?
N4 Zn1 Cl1 107.80(13) . . ?
N3 Zn1 Cl1 110.60(15) . . ?
O1 Zn1 Cl1 100.26(12) . . ?
N3 Zn1' N4 96.5(8) . . ?
N3 Zn1' O5 90.6(7) . . ?
N4 Zn1' O5 172.4(10) . . ?
N3 Zn1' O1 170.8(7) . . ?
N4 Zn1' O1 87.0(7) . . ?
O5 Zn1' O1 85.6(7) . . ?
N3 Zn1' O1W 82.6(9) . . ?
N4 Zn1' O1W 90.7(10) . . ?
O5 Zn1' O1W 87.7(10) . . ?
O1 Zn1' O1W 88.9(10) . . ?
N3 Zn1' Cl1 100.2(6) . . ?
N4 Zn1' Cl1 95.5(5) . . ?
O5 Zn1' Cl1 85.7(5) . . ?
O1 Zn1' Cl1 87.8(4) . . ?
O1W Zn1' Cl1 172.9(12) . . ?
O2 Zn2 O4 87.17(17) . . ?
O2 Zn2 N1 85.87(17) . . ?
O4 Zn2 N1 156.02(18) . . ?
O2 Zn2 N2 155.32(19) . . ?
O4 Zn2 N2 85.81(19) . . ?
N1 Zn2 N2 91.03(18) . . ?
O2 Zn2 Cl1 101.36(13) . . ?
O4 Zn2 Cl1 98.58(14) . . ?
N1 Zn2 Cl1 105.28(16) . . ?
N2 Zn2 Cl1 103.08(17) . . ?
N2 Zn2' N1 98.8(3) . . ?
N2 Zn2' O4 90.1(3) . . ?
N1 Zn2' O4 171.1(3) . . ?
N2 Zn2' O2 175.0(3) . . ?
N1 Zn2' O2 86.1(2) . . ?
O4 Zn2' O2 84.9(2) . . ?
N2 Zn2' O2W 86.9(3) . . ?
N1 Zn2' O2W 91.8(3) . . ?
O4 Zn2' O2W 89.0(3) . . ?
O2 Zn2' O2W 92.7(3) . . ?
N2 Zn2' Cl1 93.5(2) . . ?
N1 Zn2' Cl1 93.5(2) . . ?
O4 Zn2' Cl1 85.55(16) . . ?
O2 Zn2' Cl1 86.49(14) . . ?
O2W Zn2' Cl1 174.6(4) . . ?
Zn1 Cl1 Zn2 104.80(11) . . ?
Zn1 Cl1 Zn1' 1.0(4) . . ?
Zn2 Cl1 Zn1' 105.1(4) . . ?
Zn1 Cl1 Zn2' 106.86(14) . . ?
Zn2 Cl1 Zn2' 2.44(19) . . ?
Zn1' Cl1 Zn2' 107.2(4) . . ?
C1 O1 Zn1 130.2(3) . . ?
C1 O1 Zn1' 122.9(5) . . ?
Zn1 O1 Zn1' 11.6(3) . . ?
O1 C1 C2 120.4(4) . . ?
O1 C1 C10 120.1(4) . . ?
C2 C1 C10 119.5(4) . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 C52 124.5(4) . . ?
C3 C2 C52 116.2(4) . . ?
C4 C3 C2 122.9(4) . . ?
C3 C4 C9 116.2(4) . . ?
C3 C4 C5 122.4(4) . . ?
C9 C4 C5 121.4(4) . . ?
C6 C5 C7 109.0(5) . . ?
C6 C5 C4 111.3(4) . . ?
C7 C5 C4 112.6(4) . . ?
C6 C5 C8 109.0(6) . . ?
C7 C5 C8 106.4(6) . . ?
C4 C5 C8 108.3(4) . . ?
C10 C9 C4 123.4(4) . . ?
C9 C10 C1 118.9(4) . . ?
C9 C10 C11 120.2(4) . . ?
C1 C10 C11 120.8(4) . . ?
C12 C11 C10 113.8(4) . . ?
C13 C12 C21 119.0(4) . . ?
C13 C12 C11 120.8(4) . . ?
C21 C12 C11 120.1(4) . . ?
C12 C13 C14 123.7(4) . . ?
C19 C14 C13 116.1(4) . . ?
C19 C14 C15 122.1(4) . . ?
C13 C14 C15 121.8(4) . . ?
C18 C15 C16 110.2(5) . . ?
C18 C15 C14 110.1(4) . . ?
C16 C15 C14 108.5(4) . . ?
C18 C15 C17 109.1(5) . . ?
C16 C15 C17 107.3(5) . . ?
C14 C15 C17 111.7(4) . . ?
C14 C19 C20 122.6(4) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 C22 124.0(4) . . ?
C19 C20 C22 116.1(4) . . ?
O2 C21 C20 121.1(4) . . ?
O2 C21 C12 120.1(4) . . ?
C20 C21 C12 118.8(4) . . ?
C21 O2 Zn2 131.4(3) . . ?
C21 O2 Zn2' 122.7(3) . . ?
Zn2 O2 Zn2' 12.47(13) . . ?
N1 C22 C20 127.0(4) . . ?
C22 N1 C23 116.4(4) . . ?
C22 N1 Zn2' 122.2(3) . . ?
C23 N1 Zn2' 119.5(3) . . ?
C22 N1 Zn2 125.9(3) . . ?
C23 N1 Zn2 117.7(3) . . ?
Zn2' N1 Zn2 12.45(13) . . ?
N1 C23 C24 113.8(4) . . ?
O3 C24 C23 108.0(4) . . ?
O3 C24 C25 113.1(5) . . ?
C23 C24 C25 115.5(4) . . ?
N2 C25 C24 114.0(4) . . ?
C26 N2 C25 118.4(5) . . ?
C26 N2 Zn2' 120.6(5) . . ?
C25 N2 Zn2' 119.9(4) . . ?
C26 N2 Zn2 125.5(5) . . ?
C25 N2 Zn2 116.0(3) . . ?
Zn2' N2 Zn2 12.00(14) . . ?
N2 C26 C27 127.3(6) . . ?
C36 C27 C28 110.8(8) . . ?
C36 C27 C26 124.8(5) . . ?
C28 C27 C26 124.2(7) . . ?
C29 C28 C27 127.2(8) . . ?
C28 C29 C34 116.9(7) . . ?
C28 C29 C30 124.2(9) . . ?
C34 C29 C30 118.9(9) . . ?
C29 C30 C31 110.6(10) . . ?
C29 C30 C32 109.6(7) . . ?
C31 C30 C32 100.4(9) . . ?
C29 C30 C33 108.0(8) . . ?
C31 C30 C33 115.4(10) . . ?
C32 C30 C33 112.7(11) . . ?
C35 C34 C29 119.2(9) . . ?
C34 C35 C36 123.0(8) . . ?
C34 C35 C37 114.3(8) . . ?
C36 C35 C37 121.5(6) . . ?
C28' C29' C34' 116.6(14) . . ?
C28' C29' C30' 121.2(18) . . ?
C34' C29' C30' 122.1(18) . . ?
C29' C30' C33' 106.5(19) . . ?
O4 C36 C27 120.2(6) . . ?
O4 C36 C35 118.6(6) . . ?
C27 C36 C35 121.2(6) . . ?
C36 O4 Zn2 132.5(4) . . ?
C36 O4 Zn2' 122.5(3) . . ?
Zn2 O4 Zn2' 12.82(12) . . ?
C35 C37 C38 116.5(8) . . ?
C39 C38 C47 118.6(5) . . ?
C39 C38 C37 119.7(5) . . ?
C47 C38 C37 121.6(4) . . ?
C38 C39 C40 123.4(6) . . ?
C45 C40 C39 116.3(5) . . ?
C45 C40 C41 122.9(6) . . ?
C39 C40 C41 120.8(6) . . ?
C43 C41 C42 106.5(7) . . ?
C43 C41 C40 112.7(6) . . ?
C42 C41 C40 109.9(5) . . ?
C43 C41 C44 109.6(7) . . ?
C42 C41 C44 109.7(7) . . ?
C40 C41 C44 108.4(5) . . ?
C40 C45 C46 122.9(5) . . ?
C47 C46 C45 118.3(5) . . ?
C47 C46 C48 124.6(4) . . ?
C45 C46 C48 116.9(5) . . ?
O5 C47 C46 119.7(4) . . ?
O5 C47 C38 119.9(4) . . ?
C46 C47 C38 120.4(4) . . ?
C47 O5 Zn1' 120.4(4) . . ?
C47 O5 Zn1 130.6(3) . . ?
Zn1' O5 Zn1 11.9(3) . . ?
N3 C48 C46 126.9(4) . . ?
C48 N3 C49 117.2(4) . . ?
C48 N3 Zn1' 117.3(5) . . ?
C49 N3 Zn1' 122.9(6) . . ?
C48 N3 Zn1 124.0(3) . . ?
C49 N3 Zn1 118.4(3) . . ?
Zn1' N3 Zn1 11.3(4) . . ?
N3 C49 C50 114.1(3) . . ?
O6 C50 C51 107.6(3) . . ?
O6 C50 C49 111.7(4) . . ?
C51 C50 C49 114.7(4) . . ?
N4 C51 C50 112.4(3) . . ?
C52 N4 C51 116.8(3) . . ?
C52 N4 Zn1' 120.6(5) . . ?
C51 N4 Zn1' 119.6(6) . . ?
C52 N4 Zn1 126.5(3) . . ?
C51 N4 Zn1 116.3(3) . . ?
Zn1' N4 Zn1 11.9(3) . . ?
N4 C52 C2 127.3(4) . . ?
C63 C62 O61 103.2(17) . . ?
C71 C72 O71 117.4(12) . . ?
C72 O71 C73 132.9(15) . . ?
C74 C73 O71 119(2) . . ?
C81 C82 O81 112.2(19) . . ?
C83 O81 C82 126.6(14) . . ?
C84 C83 O81 120.7(13) . . ?
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
Zn1 O5 2.039(4) . ?
Zn1 N4 2.053(4) . ?
Zn1 N3 2.084(4) . ?
Zn1 O1 2.084(4) . ?
Zn1 Cl1 2.3035(18) . ?
Zn1' N3 1.933(17) . ?
Zn1' N4 1.990(18) . ?
Zn1' O5 2.010(18) . ?
Zn1' O1 2.092(17) . ?
Zn1' O1W 2.29(3) . ?
Zn1' Cl1 2.723(10) . ?
Zn2 O2 2.022(4) . ?
Zn2 O4 2.029(4) . ?
Zn2 N1 2.099(5) . ?
Zn2 N2 2.104(5) . ?
Zn2 Cl1 2.311(2) . ?
Zn2' N2 1.936(6) . ?
Zn2' N1 2.012(6) . ?
Zn2' O4 2.038(6) . ?
Zn2' O2 2.098(6) . ?
Zn2' O2W 2.184(10) . ?
Zn2' Cl1 2.752(4) . ?
O1 C1 1.356(5) . ?
C1 C2 1.398(6) . ?
C1 C10 1.406(6) . ?
C2 C3 1.408(6) . ?
C2 C52 1.452(6) . ?
C3 C4 1.383(6) . ?
C4 C9 1.400(7) . ?
C4 C5 1.532(6) . ?
C5 C6 1.507(8) . ?
C5 C7 1.513(9) . ?
C5 C8 1.537(8) . ?
C9 C10 1.387(6) . ?
C10 C11 1.528(6) . ?
C11 C12 1.517(6) . ?
C12 C13 1.386(6) . ?
C12 C21 1.409(6) . ?
C13 C14 1.404(7) . ?
C14 C19 1.381(7) . ?
C14 C15 1.535(6) . ?
C15 C18 1.514(8) . ?
C15 C16 1.524(8) . ?
C15 C17 1.540(8) . ?
C19 C20 1.412(6) . ?
C20 C21 1.403(6) . ?
C20 C22 1.451(6) . ?
C21 O2 1.336(5) . ?
C22 N1 1.277(5) . ?
N1 C23 1.475(6) . ?
C23 C24 1.494(7) . ?
C24 O3 1.374(7) . ?
C24 C25 1.543(7) . ?
C25 N2 1.468(7) . ?
N2 C26 1.269(8) . ?
C26 C27 1.459(12) . ?
C27 C36 1.393(10) . ?
C27 C28 1.452(10) . ?
C28 C29 1.378(14) . ?
C29 C34 1.383(13) . ?
C29 C30 1.538(11) . ?
C30 C31 1.590(16) . ?
C30 C32 1.610(14) . ?
C30 C33 1.66(2) . ?
C34 C35 1.336(10) . ?
C35 C36 1.419(10) . ?
C35 C37 1.477(12) . ?
C28' C29' 1.38(3) . ?
C29' C34' 1.40(2) . ?
C29' C30' 1.55(2) . ?
C30' C33' 1.57(3) . ?
C36 O4 1.332(6) . ?
C37 C38 1.504(9) . ?
C38 C39 1.385(7) . ?
C38 C47 1.403(7) . ?
C39 C40 1.391(9) . ?
C40 C45 1.383(8) . ?
C40 C41 1.533(7) . ?
C41 C43 1.511(10) . ?
C41 C42 1.522(9) . ?
C41 C44 1.533(10) . ?
C45 C46 1.415(7) . ?
C46 C47 1.388(7) . ?
C46 C48 1.469(7) . ?
C47 O5 1.339(5) . ?
C48 N3 1.294(6) . ?
N3 C49 1.466(6) . ?
C49 C50 1.538(6) . ?
C50 O6 1.416(5) . ?
C50 C51 1.518(6) . ?
C51 N4 1.476(5) . ?
N4 C52 1.281(5) . ?
O61 C62 1.346(16) . ?
C62 C63 1.31(3) . ?
C62' C63' 1.32(4) . ?
C71 C72 1.234(17) . ?
C72 O71 1.422(14) . ?
O71 C73 1.474(16) . ?
C73 C74 1.227(19) . ?
C81 C82 1.190(18) . ?
C82 O81 1.452(15) . ?
O81 C83 1.450(14) . ?
C83 C84 1.239(17) . ?
