#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:17:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179783 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007944.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_7007944
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            'C54 H72 N6 O13 Zn2'
_chemical_formula_weight         1143.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   41.2744(13)
_cell_length_b                   41.2744(13)
_cell_length_c                   13.2831(6)
_cell_measurement_reflns_used    18575
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.20
_cell_volume                     22628.8(14)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            80813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.891319
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9632
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.941
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+60.4911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                7811
_reflns_number_total             9961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413639j.txt
_cod_data_source_block           test_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      I4(1)/a
_cod_database_code               7007944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.559719(11) 0.140173(12) 0.39865(4) 0.03961(15) Uani 1 1 d . . .
Zn2 Zn 0.539921(10) 0.127306(11) 0.07213(3) 0.03409(14) Uani 1 1 d . . .
O1 O 0.59248(6) 0.11858(7) 0.30222(19) 0.0372(6) Uani 1 1 d . . .
C1 C 0.62230(9) 0.10895(10) 0.3356(3) 0.0343(9) Uani 1 1 d . . .
C2 C 0.63889(9) 0.12863(10) 0.4047(3) 0.0363(9) Uani 1 1 d . B .
C3 C 0.66949(10) 0.11871(12) 0.4373(3) 0.0434(10) Uani 1 1 d . . .
H3 H 0.6809 0.1321 0.4833 0.052 Uiso 1 1 calc R C .
C4 C 0.68381(10) 0.09026(12) 0.4054(3) 0.0442(11) Uani 1 1 d . . .
C5 C 0.71726(11) 0.08036(14) 0.4440(3) 0.0548(13) Uani 1 1 d . . .
C6 C 0.71553(13) 0.07761(15) 0.5596(4) 0.0635(14) Uani 1 1 d . . .
H6A H 0.6996 0.0611 0.5782 0.095 Uiso 1 1 calc R . .
H6B H 0.7090 0.0985 0.5882 0.095 Uiso 1 1 calc R . .
H6C H 0.7369 0.0715 0.5860 0.095 Uiso 1 1 calc R . .
C7 C 0.74146(12) 0.10584(17) 0.4126(4) 0.0763(18) Uani 1 1 d . . .
H7A H 0.7346 0.1270 0.4385 0.114 Uiso 1 1 calc R . .
H7B H 0.7426 0.1067 0.3389 0.114 Uiso 1 1 calc R . .
H7C H 0.7628 0.1004 0.4399 0.114 Uiso 1 1 calc R . .
C8 C 0.72811(14) 0.04760(16) 0.4026(4) 0.0777(18) Uani 1 1 d . . .
H8A H 0.7125 0.0309 0.4225 0.117 Uiso 1 1 calc R . .
H8B H 0.7495 0.0422 0.4298 0.117 Uiso 1 1 calc R . .
H8C H 0.7293 0.0487 0.3290 0.117 Uiso 1 1 calc R . .
C9 C 0.66620(10) 0.07144(11) 0.3377(3) 0.0400(10) Uani 1 1 d . . .
H9 H 0.6754 0.0517 0.3149 0.048 Uiso 1 1 calc R C .
C10 C 0.63593(9) 0.08024(10) 0.3023(3) 0.0337(9) Uani 1 1 d . . .
C11 C 0.61985(9) 0.05994(10) 0.2221(3) 0.0357(9) Uani 1 1 d . . .
H11A H 0.6278 0.0374 0.2264 0.043 Uiso 1 1 calc R C .
H11B H 0.5961 0.0597 0.2332 0.043 Uiso 1 1 calc R . .
C12 C 0.62708(9) 0.07348(9) 0.1190(3) 0.0314(8) Uani 1 1 d . . .
C13 C 0.65582(9) 0.06526(10) 0.0703(3) 0.0337(9) Uani 1 1 d . . .
H13 H 0.6698 0.0499 0.1014 0.040 Uiso 1 1 calc R C .
C14 C 0.66503(9) 0.07858(10) -0.0221(3) 0.0365(9) Uani 1 1 d . . .
C15 C 0.69719(10) 0.07030(11) -0.0742(3) 0.0444(11) Uani 1 1 d . . .
C16 C 0.71545(14) 0.04346(19) -0.0213(4) 0.087(2) Uani 1 1 d . . .
H16A H 0.7357 0.0391 -0.0574 0.131 Uiso 1 1 calc R . .
H16B H 0.7021 0.0238 -0.0202 0.131 Uiso 1 1 calc R . .
H16C H 0.7204 0.0501 0.0478 0.131 Uiso 1 1 calc R . .
C17 C 0.71792(13) 0.10111(16) -0.0807(6) 0.099(3) Uani 1 1 d . . .
H17A H 0.7057 0.1182 -0.1152 0.148 Uiso 1 1 calc R . .
H17B H 0.7378 0.0965 -0.1185 0.148 Uiso 1 1 calc R . .
H17C H 0.7235 0.1084 -0.0127 0.148 Uiso 1 1 calc R . .
C18 C 0.69058(13) 0.06011(13) -0.1821(3) 0.0565(13) Uani 1 1 d . . .
H18A H 0.6789 0.0775 -0.2171 0.085 Uiso 1 1 calc R . .
H18B H 0.6774 0.0404 -0.1824 0.085 Uiso 1 1 calc R . .
H18C H 0.7112 0.0559 -0.2165 0.085 Uiso 1 1 calc R . .
C19 C 0.64376(9) 0.10002(10) -0.0659(3) 0.0368(9) Uani 1 1 d . . .
H19 H 0.6491 0.1090 -0.1297 0.044 Uiso 1 1 calc R C .
C20 C 0.61435(9) 0.10917(10) -0.0197(3) 0.0341(9) Uani 1 1 d . . .
C21 C 0.60611(9) 0.09618(10) 0.0749(3) 0.0311(8) Uani 1 1 d . . .
O2 O 0.57940(6) 0.10500(7) 0.12495(19) 0.0344(6) Uani 1 1 d . . .
C22 C 0.59503(10) 0.13294(10) -0.0728(3) 0.0373(9) Uani 1 1 d . . .
H22 H 0.6041 0.1415 -0.1330 0.045 Uiso 1 1 calc R C .
N1 N 0.56719(8) 0.14374(8) -0.0477(2) 0.0378(8) Uani 1 1 d . B .
C23 C 0.55199(11) 0.16754(11) -0.1151(3) 0.0442(10) Uani 1 1 d . . .
H23A H 0.5679 0.1743 -0.1669 0.053 Uiso 1 1 calc R A 1
H23B H 0.5459 0.1870 -0.0757 0.053 Uiso 1 1 calc R A 1
C24 C 0.52202(11) 0.15413(13) -0.1667(3) 0.0505(12) Uani 0.40 1 d P B 1
H24 H 0.5286 0.1323 -0.1924 0.061 Uiso 0.40 1 calc PR B 1
O3 O 0.5117(2) 0.1696(3) -0.2449(7) 0.074(3) Uani 0.40 1 d P B 1
C24' C 0.52202(11) 0.15413(13) -0.1667(3) 0.0505(12) Uani 0.60 1 d P B 2
H24' H 0.5145 0.1718 -0.2127 0.061 Uiso 0.60 1 calc PR B 2
O3' O 0.52817(12) 0.12882(12) -0.2264(4) 0.0432(11) Uani 0.60 1 d P B 2
C25 C 0.49375(11) 0.14767(11) -0.0967(3) 0.0459(11) Uani 1 1 d . . .
H25A H 0.4880 0.1682 -0.0625 0.055 Uiso 1 1 calc R B 1
H25B H 0.4749 0.1410 -0.1378 0.055 Uiso 1 1 calc R B 1
N2 N 0.49962(8) 0.12274(8) -0.0197(3) 0.0364(8) Uani 1 1 d . B .
C26 C 0.47972(9) 0.09903(10) -0.0177(3) 0.0346(9) Uani 1 1 d . . .
H26 H 0.4638 0.0988 -0.0692 0.042 Uiso 1 1 calc R B .
C27 C 0.47856(9) 0.07238(9) 0.0540(3) 0.0301(8) Uani 1 1 d . B .
C28 C 0.45979(9) 0.04557(10) 0.0270(3) 0.0353(9) Uani 1 1 d . . .
H28 H 0.4487 0.0460 -0.0356 0.042 Uiso 1 1 calc R B .
C29 C 0.45666(9) 0.01845(10) 0.0872(3) 0.0341(9) Uani 1 1 d . B .
C30 C 0.43703(11) -0.01108(11) 0.0531(3) 0.0448(11) Uani 1 1 d . . .
C31 C 0.44079(15) -0.01637(14) -0.0586(4) 0.0690(16) Uani 1 1 d . B .
H31A H 0.4639 -0.0178 -0.0754 0.104 Uiso 1 1 calc R . .
H31B H 0.4310 0.0018 -0.0951 0.104 Uiso 1 1 calc R . .
H31C H 0.4299 -0.0366 -0.0779 0.104 Uiso 1 1 calc R . .
C32 C 0.40315(14) -0.00771(19) 0.0856(7) 0.122(4) Uani 1 1 d . B .
H32A H 0.4024 -0.0042 0.1585 0.182 Uiso 1 1 calc R . .
H32B H 0.3912 -0.0275 0.0688 0.182 Uiso 1 1 calc R . .
H32C H 0.3932 0.0108 0.0511 0.182 Uiso 1 1 calc R . .
C33 C 0.45167(19) -0.04245(13) 0.0994(5) 0.087(2) Uani 1 1 d . B .
H33A H 0.4741 -0.0450 0.0767 0.130 Uiso 1 1 calc R . .
H33B H 0.4389 -0.0612 0.0778 0.130 Uiso 1 1 calc R . .
H33C H 0.4512 -0.0409 0.1731 0.130 Uiso 1 1 calc R . .
C34 C 0.47189(9) 0.01970(10) 0.1801(3) 0.0338(9) Uani 1 1 d . . .
H34 H 0.4695 0.0018 0.2243 0.041 Uiso 1 1 calc R B .
C35 C 0.49060(9) 0.04600(10) 0.2120(3) 0.0315(8) Uani 1 1 d . B .
C36 C 0.49441(8) 0.07232(9) 0.1475(3) 0.0287(8) Uani 1 1 d . . .
O4 O 0.51336(6) 0.09796(7) 0.17247(19) 0.0349(6) Uani 1 1 d . B .
C37 C 0.50754(9) 0.04438(11) 0.3136(3) 0.0383(9) Uani 1 1 d . . .
H37A H 0.5076 0.0216 0.3365 0.046 Uiso 1 1 calc R B .
H37B H 0.5304 0.0511 0.3044 0.046 Uiso 1 1 calc R . .
C38 C 0.49271(9) 0.06507(11) 0.3956(3) 0.0381(10) Uani 1 1 d . B .
C39 C 0.46928(9) 0.05199(12) 0.4602(3) 0.0414(10) Uani 1 1 d . . .
H39 H 0.4624 0.0303 0.4502 0.050 Uiso 1 1 calc R B .
C40 C 0.45578(10) 0.06986(13) 0.5389(3) 0.0457(11) Uani 1 1 d . B .
C41 C 0.42999(11) 0.05572(14) 0.6104(3) 0.0516(12) Uani 1 1 d . . .
C42 C 0.39812(11) 0.07409(15) 0.5944(4) 0.0650(15) Uani 1 1 d . B .
H42A H 0.3815 0.0654 0.6398 0.098 Uiso 1 1 calc R . .
H42B H 0.3910 0.0714 0.5244 0.098 Uiso 1 1 calc R . .
H42C H 0.4014 0.0971 0.6085 0.098 Uiso 1 1 calc R . .
C43 C 0.42289(13) 0.02023(15) 0.5891(5) 0.0717(17) Uani 1 1 d . B .
H43A H 0.4065 0.0123 0.6366 0.108 Uiso 1 1 calc R . .
H43B H 0.4428 0.0076 0.5967 0.108 Uiso 1 1 calc R . .
H43C H 0.4147 0.0179 0.5201 0.108 Uiso 1 1 calc R . .
C44 C 0.44213(16) 0.0579(2) 0.7180(4) 0.101(3) Uani 1 1 d . B .
H44A H 0.4258 0.0489 0.7637 0.152 Uiso 1 1 calc R . .
H44B H 0.4462 0.0806 0.7353 0.152 Uiso 1 1 calc R . .
H44C H 0.4623 0.0455 0.7245 0.152 Uiso 1 1 calc R . .
C45 C 0.46645(10) 0.10174(13) 0.5502(3) 0.0485(12) Uani 1 1 d . . .
H45 H 0.4571 0.1146 0.6021 0.058 Uiso 1 1 calc R B .
C46 C 0.49017(10) 0.11567(12) 0.4891(3) 0.0440(11) Uani 1 1 d . B .
C47 C 0.50309(9) 0.09690(12) 0.4094(3) 0.0410(10) Uani 1 1 d . . .
O5 O 0.52577(7) 0.10923(8) 0.3475(2) 0.0453(7) Uani 1 1 d . B .
C48 C 0.49964(11) 0.14835(12) 0.5118(3) 0.0481(11) Uani 1 1 d . . .
H48 H 0.4865 0.1597 0.5587 0.058 Uiso 1 1 calc R B .
N3 N 0.52382(9) 0.16373(10) 0.4759(3) 0.0467(9) Uani 1 1 d . B .
C49 C 0.52926(12) 0.19703(13) 0.5117(4) 0.0582(13) Uani 1 1 d . . .
H49A H 0.5123 0.2028 0.5613 0.070 Uiso 1 1 calc R B .
H49B H 0.5275 0.2122 0.4543 0.070 Uiso 1 1 calc R . .
C50 C 0.56252(12) 0.20063(13) 0.5603(4) 0.0559(13) Uani 1 1 d . B .
H50 H 0.5625 0.2217 0.5977 0.067 Uiso 1 1 calc R . .
O6 O 0.56551(8) 0.17541(10) 0.6336(2) 0.0652(10) Uani 1 1 d . . .
C51 C 0.59107(12) 0.20143(11) 0.4878(3) 0.0506(11) Uani 1 1 d . . .
H51A H 0.5865 0.2173 0.4338 0.061 Uiso 1 1 calc R B .
H51B H 0.6106 0.2088 0.5244 0.061 Uiso 1 1 calc R . .
N4 N 0.59762(9) 0.16949(8) 0.4418(2) 0.0392(8) Uani 1 1 d . B .
C52 C 0.62683(11) 0.15944(11) 0.4439(3) 0.0402(10) Uani 1 1 d . . .
H52 H 0.6423 0.1734 0.4740 0.048 Uiso 1 1 calc R B .
N11 N 0.5359(4) 0.1841(4) 0.2036(14) 0.044(4) Uani 0.60 1 d P C 1
O11 O 0.55610(18) 0.1659(2) 0.2417(6) 0.075(2) Uani 0.60 1 d P C 1
O12 O 0.52474(15) 0.17350(19) 0.1197(5) 0.0645(16) Uani 0.60 1 d P C 1
O13 O 0.5238(2) 0.20499(16) 0.2496(6) 0.0742(19) Uani 0.60 1 d P C 1
N11' N 0.5449(7) 0.1800(9) 0.1917(17) 0.068(9) Uani 0.40 1 d P C 2
O11' O 0.5363(3) 0.1559(3) 0.1956(10) 0.070(4) Uani 0.40 1 d P C 2
O12' O 0.5501(6) 0.1966(2) 0.1135(7) 0.165(9) Uani 0.40 1 d P C 2
O13' O 0.5494(4) 0.1973(3) 0.2749(7) 0.090(4) Uani 0.40 1 d P C 2
N21 N 0.63780(11) 0.14091(11) 0.6874(3) 0.0529(10) Uani 1 1 d . . .
O21 O 0.62003(11) 0.11831(9) 0.6630(3) 0.0799(13) Uani 1 1 d . . .
O22 O 0.62606(9) 0.16862(9) 0.6965(3) 0.0698(10) Uani 1 1 d . . .
O23 O 0.66646(11) 0.13654(11) 0.7053(4) 0.0864(13) Uani 1 1 d . . .
O61 O 0.57153(7) 0.10770(7) 0.5200(2) 0.0420(7) Uani 1 1 d . C .
C61 C 0.57644(12) 0.07321(11) 0.5175(3) 0.0496(11) Uani 1 1 d . . .
H61A H 0.6000 0.0685 0.5191 0.060 Uiso 1 1 calc R C .
H61B H 0.5676 0.0644 0.4538 0.060 Uiso 1 1 calc R . .
C62 C 0.56016(17) 0.05683(14) 0.6054(5) 0.0786(18) Uani 1 1 d . C .
H62A H 0.5640 0.0334 0.6019 0.118 Uiso 1 1 calc R . .
H62B H 0.5368 0.0611 0.6030 0.118 Uiso 1 1 calc R . .
H62C H 0.5691 0.0653 0.6684 0.118 Uiso 1 1 calc R . .
H1 H 0.5879 0.1117 0.2334 0.040 Uiso 1 1 d . . .
H4 H 0.5197 0.1015 0.2515 0.040 Uiso 1 1 d . . .
H6 H 0.5908 0.1722 0.6601 0.040 Uiso 1 1 d . . .
H61 H 0.5873 0.1120 0.5696 0.040 Uiso 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'
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 N3 88.09(13) . . ?
O5 Zn1 N4 174.35(13) . . ?
N3 Zn1 N4 97.54(14) . . ?
O5 Zn1 O1 88.44(11) . . ?
N3 Zn1 O1 171.73(13) . . ?
N4 Zn1 O1 85.92(12) . . ?
O5 Zn1 O61 90.87(12) . . ?
N3 Zn1 O61 94.84(14) . . ?
N4 Zn1 O61 89.17(12) . . ?
O1 Zn1 O61 92.72(11) . . ?
O5 Zn1 O11 86.7(3) . . ?
N3 Zn1 O11 100.6(2) . . ?
N4 Zn1 O11 91.7(3) . . ?
O1 Zn1 O11 71.66(19) . . ?
O61 Zn1 O11 164.2(2) . . ?
O5 Zn1 O13' 102.8(2) . . ?
N3 Zn1 O13' 78.0(3) . . ?
N4 Zn1 O13' 78.0(2) . . ?
O1 Zn1 O13' 95.5(3) . . ?
O61 Zn1 O13' 164.21(19) . . ?
O11 Zn1 O13' 28.4(3) . . ?
O5 Zn1 O11' 66.51(19) . . ?
N3 Zn1 O11' 96.7(2) . . ?
N4 Zn1 O11' 112.08(19) . . ?
O1 Zn1 O11' 75.0(2) . . ?
O61 Zn1 O11' 154.1(2) . . ?
O11 Zn1 O11' 20.4(3) . . ?
O13' Zn1 O11' 41.7(3) . . ?
O2 Zn2 O11' 92.5(5) . . ?
O2 Zn2 N1 88.71(12) . . ?
O11' Zn2 N1 118.3(3) . . ?
O2 Zn2 N2 145.05(12) . . ?
O11' Zn2 N2 118.1(4) . . ?
N1 Zn2 N2 90.78(13) . . ?
O2 Zn2 O12 123.7(2) . . ?
O11' Zn2 O12 37.6(4) . . ?
N1 Zn2 O12 95.5(2) . . ?
N2 Zn2 O12 91.2(2) . . ?
O2 Zn2 O4 86.42(11) . . ?
O11' Zn2 O4 77.5(3) . . ?
N1 Zn2 O4 163.70(12) . . ?
N2 Zn2 O4 84.40(11) . . ?
O12 Zn2 O4 100.1(2) . . ?
C1 O1 Zn1 120.9(2) . . ?
O1 C1 C10 120.7(3) . . ?
O1 C1 C2 118.9(4) . . ?
C10 C1 C2 120.4(4) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 C52 117.0(4) . . ?
C1 C2 C52 124.7(4) . . ?
C4 C3 C2 122.8(4) . . ?
C3 C4 C9 116.7(4) . . ?
C3 C4 C5 120.7(4) . . ?
C9 C4 C5 122.6(4) . . ?
C7 C5 C8 108.8(5) . . ?
C7 C5 C4 108.6(4) . . ?
C8 C5 C4 112.4(4) . . ?
C7 C5 C6 110.9(4) . . ?
C8 C5 C6 107.9(5) . . ?
C4 C5 C6 108.2(4) . . ?
C10 C9 C4 123.0(4) . . ?
C9 C10 C1 118.9(4) . . ?
C9 C10 C11 119.4(4) . . ?
C1 C10 C11 121.5(3) . . ?
C12 C11 C10 110.4(3) . . ?
C13 C12 C21 119.6(4) . . ?
C13 C12 C11 120.0(4) . . ?
C21 C12 C11 120.3(3) . . ?
C12 C13 C14 122.9(4) . . ?
C19 C14 C13 116.9(4) . . ?
C19 C14 C15 120.2(4) . . ?
C13 C14 C15 122.9(4) . . ?
C16 C15 C18 109.0(4) . . ?
C16 C15 C17 110.8(5) . . ?
C18 C15 C17 106.0(5) . . ?
C16 C15 C14 112.6(4) . . ?
C18 C15 C14 109.4(4) . . ?
C17 C15 C14 108.8(4) . . ?
C14 C19 C20 122.4(4) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 C22 124.0(3) . . ?
C19 C20 C22 116.3(4) . . ?
O2 C21 C12 118.8(3) . . ?
O2 C21 C20 122.6(4) . . ?
C12 C21 C20 118.6(3) . . ?
C21 O2 Zn2 128.5(2) . . ?
N1 C22 C20 127.3(4) . . ?
C22 N1 C23 117.3(3) . . ?
C22 N1 Zn2 125.2(3) . . ?
C23 N1 Zn2 117.2(3) . . ?
N1 C23 C24 112.3(4) . . ?
O3 C24 C25 109.0(5) . . ?
O3 C24 C23 116.8(6) . . ?
C25 C24 C23 114.5(4) . . ?
N2 C25 C24 115.0(4) . . ?
C26 N2 C25 116.4(3) . . ?
C26 N2 Zn2 125.0(3) . . ?
C25 N2 Zn2 118.6(3) . . ?
N2 C26 C27 127.9(4) . . ?
C28 C27 C36 119.0(3) . . ?
C28 C27 C26 116.7(3) . . ?
C36 C27 C26 124.4(3) . . ?
C29 C28 C27 123.0(4) . . ?
C28 C29 C34 116.3(4) . . ?
C28 C29 C30 121.5(4) . . ?
C34 C29 C30 122.2(4) . . ?
C32 C30 C31 113.6(5) . . ?
C32 C30 C29 109.9(4) . . ?
C31 C30 C29 110.6(4) . . ?
C32 C30 C33 109.4(6) . . ?
C31 C30 C33 103.2(5) . . ?
C29 C30 C33 109.8(4) . . ?
C29 C34 C35 123.3(4) . . ?
C36 C35 C34 118.8(3) . . ?
C36 C35 C37 121.9(3) . . ?
C34 C35 C37 119.3(4) . . ?
O4 C36 C35 121.5(3) . . ?
O4 C36 C27 118.9(3) . . ?
C35 C36 C27 119.6(3) . . ?
C36 O4 Zn2 126.4(2) . . ?
C38 C37 C35 115.3(3) . . ?
C47 C38 C39 119.7(4) . . ?
C47 C38 C37 120.1(4) . . ?
C39 C38 C37 120.2(4) . . ?
C40 C39 C38 122.1(4) . . ?
C39 C40 C45 117.0(4) . . ?
C39 C40 C41 122.5(5) . . ?
C45 C40 C41 120.5(4) . . ?
C44 C41 C43 107.2(5) . . ?
C44 C41 C42 112.7(5) . . ?
C43 C41 C42 106.6(4) . . ?
C44 C41 C40 109.3(4) . . ?
C43 C41 C40 112.5(4) . . ?
C42 C41 C40 108.6(4) . . ?
C40 C45 C46 123.1(4) . . ?
C45 C46 C47 118.3(4) . . ?
C45 C46 C48 117.1(4) . . ?
C47 C46 C48 124.7(4) . . ?
O5 C47 C38 119.4(4) . . ?
O5 C47 C46 120.8(4) . . ?
C38 C47 C46 119.9(4) . . ?
C47 O5 Zn1 121.2(2) . . ?
N3 C48 C46 127.0(4) . . ?
C48 N3 C49 117.6(4) . . ?
C48 N3 Zn1 121.1(3) . . ?
C49 N3 Zn1 119.7(3) . . ?
N3 C49 C50 111.4(4) . . ?
O6 C50 C51 112.3(4) . . ?
O6 C50 C49 107.2(4) . . ?
C51 C50 C49 115.5(4) . . ?
N4 C51 C50 112.6(4) . . ?
C52 N4 C51 117.0(4) . . ?
C52 N4 Zn1 122.2(3) . . ?
C51 N4 Zn1 120.0(3) . . ?
N4 C52 C2 126.7(4) . . ?
O13 N11 O11 121.6(17) . . ?
O13 N11 O12 123.6(15) . . ?
O11 N11 O12 113.1(13) . . ?
N11 O11 Zn1 133.3(8) . . ?
N11 O12 Zn2 117.6(8) . . ?
O11' N11' O12' 127(3) . . ?
O11' N11' O13' 121(2) . . ?
O12' N11' O13' 112(3) . . ?
N11' O11' Zn2 118.9(16) . . ?
N11' O11' Zn1 98.2(15) . . ?
Zn2 O11' Zn1 126.2(7) . . ?
N11' O13' Zn1 93.2(15) . . ?
O23 N21 O21 121.2(5) . . ?
O23 N21 O22 119.5(5) . . ?
O21 N21 O22 119.3(5) . . ?
C61 O61 Zn1 129.1(2) . . ?
O61 C61 C62 111.3(4) . . ?
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 2.014(3) . ?
Zn1 N3 2.048(4) . ?
Zn1 N4 2.059(3) . ?
Zn1 O1 2.065(3) . ?
Zn1 O61 2.152(3) . ?
Zn1 O11 2.344(8) . ?
Zn1 O13' 2.906(13) . ?
Zn1 O11' 2.938(16) . ?
Zn2 O2 1.999(3) . ?
Zn2 O11' 2.025(10) . ?
Zn2 N1 2.065(3) . ?
Zn2 N2 2.071(3) . ?
Zn2 O12 2.104(7) . ?
Zn2 O4 2.108(3) . ?
O1 C1 1.367(5) . ?
C1 C10 1.384(6) . ?
C1 C2 1.404(5) . ?
C2 C3 1.396(6) . ?
C2 C52 1.461(6) . ?
C3 C4 1.381(7) . ?
C4 C9 1.393(6) . ?
C4 C5 1.529(6) . ?
C5 C7 1.509(8) . ?
C5 C8 1.527(8) . ?
C5 C6 1.541(7) . ?
C9 C10 1.384(6) . ?
C10 C11 1.509(5) . ?
C11 C12 1.509(5) . ?
C12 C13 1.393(5) . ?
C12 C21 1.403(6) . ?
C13 C14 1.398(6) . ?
C14 C19 1.376(6) . ?
C14 C15 1.536(5) . ?
C15 C16 1.513(8) . ?
C15 C18 1.519(6) . ?
C15 C17 1.535(7) . ?
C19 C20 1.412(5) . ?
C20 C21 1.408(5) . ?
C20 C22 1.448(6) . ?
C21 O2 1.338(4) . ?
C22 N1 1.277(5) . ?
N1 C23 1.469(5) . ?
C23 C24 1.519(6) . ?
C24 O3 1.292(10) . ?
C24 C25 1.515(6) . ?
C25 N2 1.471(5) . ?
N2 C26 1.278(5) . ?
C26 C27 1.455(5) . ?
C27 C28 1.398(5) . ?
C27 C36 1.404(5) . ?
C28 C29 1.382(6) . ?
C29 C34 1.387(6) . ?
C29 C30 1.532(5) . ?
C30 C32 1.470(7) . ?
C30 C31 1.507(6) . ?
C30 C33 1.556(8) . ?
C34 C35 1.398(5) . ?
C35 C36 1.393(5) . ?
C35 C37 1.521(5) . ?
C36 O4 1.357(4) . ?
C37 C38 1.514(6) . ?
C38 C47 1.394(6) . ?
C38 C39 1.401(6) . ?
C39 C40 1.395(6) . ?
C40 C45 1.396(7) . ?
C40 C41 1.542(6) . ?
C41 C44 1.517(7) . ?
C41 C43 1.521(8) . ?
C41 C42 1.533(7) . ?
C45 C46 1.396(6) . ?
C46 C47 1.416(6) . ?
C46 C48 1.437(7) . ?
C47 O5 1.346(5) . ?
C48 N3 1.275(6) . ?
N3 C49 1.472(6) . ?
C49 C50 1.524(7) . ?
C50 O6 1.430(6) . ?
C50 C51 1.523(6) . ?
C51 N4 1.478(5) . ?
N4 C52 1.275(6) . ?
N11 O13 1.168(18) . ?
N11 O11 1.232(17) . ?
N11 O12 1.283(19) . ?
N11' O11' 1.06(3) . ?
N11' O12' 1.26(3) . ?
N11' O13' 1.33(3) . ?
N21 O23 1.220(6) . ?
N21 O21 1.230(5) . ?
N21 O22 1.248(5) . ?
O61 C61 1.438(5) . ?
C61 C62 1.508(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.98 1.51 2.480(3) 173.3 .
O4 H4 O5 1.09 1.34 2.426(4) 173.3 .
O6 H6 O22 1.11 1.54 2.650(5) 178.6 .
O6 H6 O21 1.11 2.53 3.282(6) 123.9 .
O61 H61 O21 0.94 1.85 2.794(5) 176.1 .
