#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201117.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_7201117
loop_
_publ_author_name
'Guo, Hua-Dong'
'Qiu, Dong-Fang'
'Guo, Xian-Min'
'Zheng, Guo-Li'
'Wang, Xiao'
'Dang, Song'
'Zhang, Hong-Jie'
_publ_section_title
;
 Entangled metal--organic frameworks modulated by N-donor ligands of
 different conformations
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2425
_journal_paper_doi               10.1039/b905190m
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C49 H41 N5 O11 Zn2'
_chemical_formula_sum            'C49 H41 N5 O11 Zn2'
_chemical_formula_weight         1006.61
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 115.5590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.5852(15)
_cell_length_b                   20.8089(9)
_cell_length_c                   16.3201(7)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.20
_cell_volume                     9983.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27395
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.7511
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9796
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1149P)²+44.4035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2160
_reflns_number_gt                6507
_reflns_number_total             9796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905190m.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     'C -2yc'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.205939(17) 0.25207(2) 0.41889(3) 0.01368(17) Uani 1 1 d . . .
Zn2 Zn 0.524977(17) 0.75078(2) 0.34844(3) 0.01289(16) Uani 1 1 d . . .
O1 O 0.23920(12) 0.31930(18) 0.3827(3) 0.0336(9) Uani 1 1 d . . .
O2 O 0.30558(12) 0.31687(17) 0.5059(2) 0.0303(8) Uani 1 1 d . . .
O3 O 0.48562(11) 0.67054(15) 0.3299(2) 0.0220(7) Uani 1 1 d . . .
O4 O 0.43380(11) 0.69532(15) 0.1900(2) 0.0207(7) Uani 1 1 d . . .
O5 O 0.23531(12) 0.18629(18) 0.3688(3) 0.0340(9) Uani 1 1 d . . .
O6 O 0.30038(13) 0.18226(18) 0.4950(3) 0.0344(9) Uani 1 1 d . . .
O7 O 0.47243(11) -0.19223(15) 0.3393(2) 0.0218(7) Uani 1 1 d . . .
O8 O 0.44873(11) -0.17276(15) 0.1909(2) 0.0199(7) Uani 1 1 d . . .
O9 O 0.62325(12) 0.76746(18) 0.8284(2) 0.0293(8) Uani 1 1 d . . .
O10 O 0.14431(11) 0.26092(15) 0.3184(2) 0.0210(7) Uani 1 1 d D . .
H10A H 0.1166(17) 0.237(3) 0.313(5) 0.080 Uiso 1 1 d D . .
H10B H 0.142(2) 0.257(3) 0.255(2) 0.080 Uiso 1 1 d D . .
O11 O 0.3616(4) 0.3751(4) 0.1576(6) 0.060(3) Uani 0.50 1 d P . .
O12 O 0.4823(5) -0.2699(9) 0.6814(11) 0.0392(18) Uani 0.25 1 d P . .
O13 O 0.4850(6) -0.1497(9) 0.6273(14) 0.056(3) Uani 0.25 1 d P . .
N1 N 0.68650(16) 0.7633(3) 0.8098(3) 0.0396(12) Uani 1 1 d . . .
N2 N 0.69782(17) 0.7660(3) 0.9026(3) 0.0406(12) Uani 1 1 d . . .
N3 N 0.56226(14) 0.75484(17) 0.4852(3) 0.0186(8) Uani 1 1 d . . .
N4 N 0.64562(17) 0.7653(3) 1.1564(3) 0.0398(12) Uani 1 1 d . . .
N5 N 0.2959(4) 0.4123(5) 0.0601(6) 0.048(3) Uani 0.50 1 d P . .
N6 N 0.5000 0.3679(7) 0.2500 0.0392(18) Uani 0.50 2 d SPD . .
N7 N 0.5000 -0.0710(7) 0.7500 0.056(3) Uani 0.50 2 d SP . .
C1 C 0.34320(17) 0.4049(2) 0.4304(4) 0.0267(11) Uani 1 1 d . . .
H1 H 0.3625 0.3864 0.4856 0.080 Uiso 1 1 calc . . .
C2 C 0.29733(17) 0.3877(2) 0.3875(3) 0.0238(11) Uani 1 1 d . . .
C3 C 0.26824(18) 0.4168(3) 0.3067(4) 0.0333(13) Uani 1 1 d . . .
H3 H 0.2377 0.4053 0.2796 0.080 Uiso 1 1 calc . . .
C4 C 0.28415(17) 0.4626(3) 0.2661(4) 0.0310(12) Uani 1 1 d . . .
H4 H 0.2645 0.4825 0.2124 0.080 Uiso 1 1 calc . . .
C5 C 0.34188(17) 0.5633(2) 0.2052(4) 0.0291(12) Uani 1 1 d . . .
H5 H 0.3120 0.5618 0.1607 0.080 Uiso 1 1 calc . . .
C6 C 0.37346(17) 0.6052(2) 0.1971(4) 0.0270(11) Uani 1 1 d . . .
H6 H 0.3652 0.6301 0.1450 0.080 Uiso 1 1 calc . . .
C7 C 0.41754(16) 0.6099(2) 0.2671(3) 0.0209(10) Uani 1 1 d . . .
C8 C 0.43171(17) 0.5692(2) 0.3429(4) 0.0256(11) Uani 1 1 d . . .
H8 H 0.4612 0.5716 0.3888 0.080 Uiso 1 1 calc . . .
C9 C 0.40770(18) 0.4754(3) 0.4209(4) 0.0316(13) Uani 1 1 d . . .
C10 C 0.35950(17) 0.4501(2) 0.3897(3) 0.0250(11) Uani 1 1 d . . .
C11 C 0.33019(17) 0.4782(2) 0.3074(4) 0.0255(11) Uani 1 1 d . . .
C12 C 0.35595(16) 0.5244(2) 0.2804(4) 0.0243(11) Uani 1 1 d . . .
C13 C 0.40067(17) 0.5254(2) 0.3478(4) 0.0249(11) Uani 1 1 d . . .
C14 C 0.4265(2) 0.5042(4) 0.5155(4) 0.058(2) Uani 1 1 d . . .
H14A H 0.4296 0.4711 0.5588 0.080 Uiso 1 1 calc . . .
H14B H 0.4061 0.5368 0.5176 0.080 Uiso 1 1 calc . . .
H14C H 0.4558 0.5229 0.5300 0.080 Uiso 1 1 calc . . .
C15 C 0.4386(2) 0.4206(3) 0.4160(5) 0.0531(19) Uani 1 1 d . . .
H15A H 0.4421 0.3889 0.4614 0.080 Uiso 1 1 calc . . .
H15B H 0.4678 0.4378 0.4268 0.080 Uiso 1 1 calc . . .
H15C H 0.4249 0.4012 0.3570 0.080 Uiso 1 1 calc . . .
C16 C 0.27907(16) 0.3376(2) 0.4285(3) 0.0222(10) Uani 1 1 d . . .
C17 C 0.44833(16) 0.6619(2) 0.2623(3) 0.0194(10) Uani 1 1 d . . .
C18 C 0.33335(18) 0.0841(3) 0.4273(4) 0.0293(12) Uani 1 1 d . . .
H18 H 0.3465 0.0898 0.4899 0.080 Uiso 1 1 calc . . .
C19 C 0.29451(17) 0.1186(2) 0.3724(3) 0.0251(11) Uani 1 1 d . . .
C20 C 0.27511(19) 0.1101(3) 0.2791(4) 0.0343(13) Uani 1 1 d . . .
H20 H 0.2492 0.1332 0.2424 0.080 Uiso 1 1 calc . . .
C21 C 0.2943(2) 0.0673(3) 0.2401(4) 0.0360(13) Uani 1 1 d . . .
H21 H 0.2814 0.0618 0.1774 0.080 Uiso 1 1 calc . . .
C22 C 0.35216(18) -0.0432(3) 0.1913(3) 0.0304(12) Uani 1 1 d . . .
H22 H 0.3279 -0.0306 0.1376 0.080 Uiso 1 1 calc . . .
C23 C 0.38231(18) -0.0900(2) 0.1912(3) 0.0277(11) Uani 1 1 d . . .
H23 H 0.3786 -0.1083 0.1364 0.080 Uiso 1 1 calc . . .
C24 C 0.41806(16) -0.1101(2) 0.2713(3) 0.0190(10) Uani 1 1 d . . .
C25 C 0.42465(17) -0.0827(2) 0.3539(3) 0.0256(11) Uani 1 1 d . . .
H25 H 0.4486 -0.0960 0.4076 0.080 Uiso 1 1 calc . . .
C26 C 0.39400(19) -0.0001(3) 0.4358(4) 0.0324(13) Uani 1 1 d . . .
C27 C 0.35222(17) 0.0417(2) 0.3888(3) 0.0269(11) Uani 1 1 d . . .
C28 C 0.33256(17) 0.0332(2) 0.2950(4) 0.0265(11) Uani 1 1 d . . .
C29 C 0.35895(17) -0.0155(2) 0.2739(3) 0.0241(11) Uani 1 1 d . . .
C30 C 0.39510(17) -0.0352(2) 0.3547(3) 0.0248(11) Uani 1 1 d . . .
C31 C 0.3873(2) -0.0474(3) 0.5009(4) 0.0506(18) Uani 1 1 d . . .
H31A H 0.4138 -0.0741 0.5288 0.080 Uiso 1 1 calc . . .
H31B H 0.3612 -0.0738 0.4677 0.080 Uiso 1 1 calc . . .
H31C H 0.3828 -0.0239 0.5470 0.080 Uiso 1 1 calc . . .
C32 C 0.4365(2) 0.0405(3) 0.4860(4) 0.0493(18) Uani 1 1 d . . .
H32A H 0.4625 0.0129 0.5139 0.080 Uiso 1 1 calc . . .
H32B H 0.4330 0.0655 0.5320 0.080 Uiso 1 1 calc . . .
H32C H 0.4408 0.0687 0.4438 0.080 Uiso 1 1 calc . . .
C33 C 0.27496(17) 0.1661(2) 0.4157(4) 0.0245(11) Uani 1 1 d . . .
C34 C 0.44885(15) -0.1625(2) 0.2673(3) 0.0153(9) Uani 1 1 d . . .
C35 C 0.64254(18) 0.7641(3) 0.7694(4) 0.0268(11) Uani 1 1 d . . .
C36 C 0.66001(18) 0.7674(3) 0.9098(3) 0.0297(12) Uani 1 1 d . . .
C37 C 0.54258(17) 0.7604(3) 0.5419(4) 0.0282(12) Uani 1 1 d . . .
H37 H 0.5110 0.7626 0.5176 0.080 Uiso 1 1 calc . . .
C38 C 0.56737(19) 0.7632(3) 0.6356(4) 0.0290(12) Uani 1 1 d . . .
H38 H 0.5526 0.7664 0.6732 0.080 Uiso 1 1 calc . . .
C39 C 0.61407(18) 0.7613(2) 0.6719(3) 0.0237(11) Uani 1 1 d . . .
C40 C 0.63475(18) 0.7558(3) 0.6134(4) 0.0303(12) Uani 1 1 d . . .
H40 H 0.6663 0.7540 0.6360 0.080 Uiso 1 1 calc . . .
C41 C 0.60769(17) 0.7530(2) 0.5212(4) 0.0256(11) Uani 1 1 d . . .
H41 H 0.6217 0.7497 0.4823 0.080 Uiso 1 1 calc . . .
C42 C 0.6092(2) 0.7700(3) 1.0761(4) 0.0411(15) Uani 1 1 d . . .
H42 H 0.5806 0.7724 1.0758 0.080 Uiso 1 1 calc . . .
C43 C 0.6116(2) 0.7713(3) 0.9926(4) 0.0370(13) Uani 1 1 d . . .
H43 H 0.5855 0.7746 0.9383 0.080 Uiso 1 1 calc . . .
C44 C 0.65393(19) 0.7677(3) 0.9934(4) 0.0296(12) Uani 1 1 d . . .
C45 C 0.6926(2) 0.7631(3) 1.0770(4) 0.0398(15) Uani 1 1 d . . .
H45 H 0.7216 0.7606 1.0794 0.080 Uiso 1 1 calc . . .
C46 C 0.6864(2) 0.7622(3) 1.1553(4) 0.0420(15) Uani 1 1 d . . .
H46 H 0.7121 0.7594 1.2105 0.080 Uiso 1 1 calc . . .
C47 C 0.3259(6) 0.3851(7) 0.1341(11) 0.059(4) Uani 0.50 1 d PU . .
H47 H 0.3141 0.3717 0.1739 0.080 Uiso 0.50 1 calc P . .
C48 C 0.3110(7) 0.4345(10) -0.0018(15) 0.095(6) Uani 0.50 1 d PU . .
H48A H 0.2859 0.4526 -0.0533 0.080 Uiso 0.50 1 calc P . .
H48B H 0.3238 0.3996 -0.0214 0.080 Uiso 0.50 1 calc P . .
H48C H 0.3338 0.4670 0.0261 0.080 Uiso 0.50 1 calc P . .
C49 C 0.2497(7) 0.4147(7) 0.0349(8) 0.072(6) Uani 0.50 1 d P . .
H49A H 0.2350 0.4374 -0.0215 0.080 Uiso 0.50 1 calc P . .
H49B H 0.2442 0.4365 0.0810 0.080 Uiso 0.50 1 calc P . .
H49C H 0.2379 0.3718 0.0278 0.080 Uiso 0.50 1 calc P . .
C50 C 0.4706(4) 0.3306(7) 0.1815(8) 0.0392(18) Uani 0.50 1 d P . .
C51 C 0.4893(6) 0.4282(9) 0.2448(18) 0.0392(18) Uani 0.25 1 d PD . .
C52 C 0.5000 -0.0024(9) 0.7500 0.056(3) Uani 0.50 2 d SP . .
C53 C 0.5026(10) -0.1000(13) 0.670(2) 0.056(3) Uani 0.25 1 d P . .
C54 C 0.4531(10) -0.0843(13) 0.753(2) 0.056(3) Uani 0.25 1 d P . .
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
O10 Zn1 O1 100.06(14) . . ?
O10 Zn1 O2 100.44(14) . 7_556 ?
O1 Zn1 O2 159.42(15) . 7_556 ?
O10 Zn1 O5 102.39(14) . . ?
O1 Zn1 O5 86.74(17) . . ?
O2 Zn1 O5 90.56(16) 7_556 . ?
O10 Zn1 O6 98.12(14) . 7_556 ?
O1 Zn1 O6 87.92(16) . 7_556 ?
O2 Zn1 O6 87.49(17) 7_556 7_556 ?
O5 Zn1 O6 159.40(15) . 7_556 ?
O10 Zn1 Zn1 173.48(10) . 7_556 ?
O1 Zn1 Zn1 81.05(11) . 7_556 ?
O2 Zn1 Zn1 78.38(10) 7_556 7_556 ?
O5 Zn1 Zn1 84.06(11) . 7_556 ?
O6 Zn1 Zn1 75.46(11) 7_556 7_556 ?
N3 Zn2 O7 98.18(14) . 1_565 ?
N3 Zn2 O8 100.39(14) . 2_665 ?
O7 Zn2 O8 88.66(13) 1_565 2_665 ?
N3 Zn2 O3 103.66(14) . . ?
O7 Zn2 O3 90.63(13) 1_565 . ?
O8 Zn2 O3 155.79(14) 2_665 . ?
N3 Zn2 O4 101.41(14) . 2_655 ?
O7 Zn2 O4 160.28(14) 1_565 2_655 ?
O8 Zn2 O4 85.62(12) 2_665 2_655 ?
O3 Zn2 O4 86.97(12) . 2_655 ?
N3 Zn2 Zn2 176.63(11) . 2_655 ?
O7 Zn2 Zn2 82.33(9) 1_565 2_655 ?
O8 Zn2 Zn2 76.28(9) 2_665 2_655 ?
O3 Zn2 Zn2 79.65(10) . 2_655 ?
O4 Zn2 Zn2 77.98(10) 2_655 2_655 ?
C16 O1 Zn1 126.3(3) . . ?
C16 O2 Zn1 128.6(3) . 7_556 ?
C17 O3 Zn2 123.7(3) . . ?
C17 O4 Zn2 123.9(3) . 2_655 ?
C33 O5 Zn1 121.2(3) . . ?
C33 O6 Zn1 132.8(3) . 7_556 ?
C34 O7 Zn2 120.9(3) . 1_545 ?
C34 O8 Zn2 128.4(3) . 2_645 ?
C36 O9 C35 102.3(4) . . ?
Zn1 O10 H10A 125(4) . . ?
Zn1 O10 H10B 117(4) . . ?
H10A O10 H10B 102(3) . . ?
C35 N1 N2 105.6(4) . . ?
C36 N2 N1 106.5(5) . . ?
C41 N3 C37 117.9(4) . . ?
C41 N3 Zn2 120.4(3) . . ?
C37 N3 Zn2 121.7(3) . . ?
C42 N4 C46 117.2(5) . . ?
C47 N5 C49 125.0(12) . . ?
C47 N5 C48 117.4(15) . . ?
C49 N5 C48 117.2(13) . . ?
C51 N6 C51 28.6(16) . 2_655 ?
C51 N6 C50 115.2(13) . . ?
C51 N6 C50 132.9(14) 2_655 . ?
C51 N6 C50 132.9(14) . 2_655 ?
C51 N6 C50 115.2(13) 2_655 2_655 ?
C50 N6 C50 110.4(15) . 2_655 ?
C52 N7 C53 114.0(13) . 2_656 ?
C52 N7 C53 114.0(13) . . ?
C53 N7 C53 132(3) 2_656 . ?
C52 N7 C54 100.1(11) . 2_656 ?
C53 N7 C54 112.4(16) 2_656 2_656 ?
C53 N7 C54 58.4(16) . 2_656 ?
C52 N7 C54 100.1(11) . . ?
C53 N7 C54 58.4(16) 2_656 . ?
C53 N7 C54 112.4(16) . . ?
C54 N7 C54 160(2) 2_656 . ?
C10 C1 C2 118.9(5) . . ?
C10 C1 H1 120.6 . . ?
C2 C1 H1 120.6 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 C16 119.2(4) . . ?
C1 C2 C16 120.1(4) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C11 118.5(5) . . ?
C3 C4 H4 120.7 . . ?
C11 C4 H4 120.7 . . ?
C12 C5 C6 118.5(5) . . ?
C12 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 C17 118.7(4) . . ?
C8 C7 C17 120.6(4) . . ?
C13 C8 C7 118.5(5) . . ?
C13 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C14 C9 C10 112.5(5) . . ?
C14 C9 C13 112.6(5) . . ?
C10 C9 C13 101.0(4) . . ?
C14 C9 C15 110.9(6) . . ?
C10 C9 C15 109.2(5) . . ?
C13 C9 C15 110.2(5) . . ?
C1 C10 C11 120.2(5) . . ?
C1 C10 C9 129.1(5) . . ?
C11 C10 C9 110.8(4) . . ?
C4 C11 C10 120.9(5) . . ?
C4 C11 C12 130.3(5) . . ?
C10 C11 C12 108.8(4) . . ?
C5 C12 C13 121.9(4) . . ?
C5 C12 C11 130.0(5) . . ?
C13 C12 C11 108.1(4) . . ?
C8 C13 C12 120.1(5) . . ?
C8 C13 C9 128.8(5) . . ?
C12 C13 C9 111.1(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 O2 125.7(4) . . ?
O1 C16 C2 117.3(4) . . ?
O2 C16 C2 117.0(4) . . ?
O3 C17 O4 124.7(4) . . ?
O3 C17 C7 118.2(4) . . ?
O4 C17 C7 117.0(4) . . ?
C27 C18 C19 119.9(5) . . ?
C27 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 C33 120.9(5) . . ?
C18 C19 C33 119.1(5) . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C28 C21 C20 119.5(5) . . ?
C28 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C29 118.5(5) . . ?
C23 C22 H22 120.8 . . ?
C29 C22 H22 120.8 . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 C34 118.8(4) . . ?
C25 C24 C34 120.9(4) . . ?
C30 C25 C24 119.0(5) . . ?
C30 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C32 111.3(5) . . ?
C27 C26 C30 100.8(4) . . ?
C32 C26 C30 112.1(5) . . ?
C27 C26 C31 110.8(5) . . ?
C32 C26 C31 110.6(5) . . ?
C30 C26 C31 111.0(5) . . ?
C18 C27 C28 120.0(5) . . ?
C18 C27 C26 128.2(5) . . ?
C28 C27 C26 111.7(4) . . ?
C21 C28 C27 120.5(4) . . ?
C21 C28 C29 131.5(5) . . ?
C27 C28 C29 108.0(4) . . ?
C22 C29 C30 120.5(4) . . ?
C22 C29 C28 130.6(5) . . ?
C30 C29 C28 108.8(4) . . ?
C25 C30 C29 120.4(5) . . ?
C25 C30 C26 128.9(5) . . ?
C29 C30 C26 110.6(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 O5 126.3(4) . . ?
O6 C33 C19 116.0(4) . . ?
O5 C33 C19 117.7(5) . . ?
O7 C34 O8 125.4(4) . . ?
O7 C34 C24 117.9(4) . . ?
O8 C34 C24 116.7(4) . . ?
N1 C35 O9 112.8(5) . . ?
N1 C35 C39 126.9(5) . . ?
O9 C35 C39 120.3(5) . . ?
N2 C36 O9 112.8(5) . . ?
N2 C36 C44 127.3(5) . . ?
O9 C36 C44 119.9(5) . . ?
N3 C37 C38 122.7(5) . . ?
N3 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C39 C38 C37 118.9(5) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 118.7(5) . . ?
C38 C39 C35 122.3(5) . . ?
C40 C39 C35 119.0(5) . . ?
C41 C40 C39 118.8(5) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
N3 C41 C40 123.0(5) . . ?
N3 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
N4 C42 C43 123.8(5) . . ?
N4 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C44 C43 C42 117.9(5) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C43 C44 C45 119.2(5) . . ?
C43 C44 C36 122.0(5) . . ?
C45 C44 C36 118.7(5) . . ?
C46 C45 C44 118.3(5) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
N4 C46 C45 123.7(6) . . ?
N4 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
O11 C47 N5 132.3(17) . . ?
O11 C47 H47 113.8 . . ?
N5 C47 H47 113.8 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O12 C50 N6 116.5(13) 6 . ?
C51 C51 N6 75.7(8) 2_655 . ?
O13 C53 N7 130(2) . . ?
O13 C53 C54 135(3) . 2_656 ?
N7 C53 C54 63.8(17) . 2_656 ?
C53 C54 N7 57.8(14) 2_656 . ?
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 O10 1.979(3) . ?
Zn1 O1 2.008(3) . ?
Zn1 O2 2.026(3) 7_556 ?
Zn1 O5 2.034(3) . ?
Zn1 O6 2.034(3) 7_556 ?
Zn1 Zn1 2.9499(10) 7_556 ?
Zn2 N3 2.030(4) . ?
Zn2 O7 2.034(3) 1_565 ?
Zn2 O8 2.038(3) 2_665 ?
Zn2 O3 2.047(3) . ?
Zn2 O4 2.063(3) 2_655 ?
Zn2 Zn2 2.9088(10) 2_655 ?
O1 C16 1.246(6) . ?
O2 C16 1.259(6) . ?
O2 Zn1 2.026(3) 7_556 ?
O3 C17 1.253(6) . ?
O4 C17 1.272(6) . ?
O4 Zn2 2.063(3) 2_655 ?
O5 C33 1.257(6) . ?
O6 C33 1.244(6) . ?
O6 Zn1 2.034(3) 7_556 ?
O7 C34 1.255(5) . ?
O7 Zn2 2.034(3) 1_545 ?
O8 C34 1.263(5) . ?
O8 Zn2 2.038(3) 2_645 ?
O9 C36 1.352(6) . ?
O9 C35 1.360(6) . ?
O10 H10A 1.00(2) . ?
O10 H10B 1.00(2) . ?
O11 C47 1.076(17) . ?
O12 C50 1.32(2) 6_556 ?
O13 C53 1.24(3) . ?
N1 C35 1.293(7) . ?
N1 N2 1.397(6) . ?
N2 C36 1.287(7) . ?
N3 C41 1.337(7) . ?
N3 C37 1.340(6) . ?
N4 C42 1.339(8) . ?
N4 C46 1.340(8) . ?
N5 C47 1.310(19) . ?
N5 C49 1.38(2) . ?
N5 C48 1.38(2) . ?
N6 C51 1.295(16) . ?
N6 C51 1.295(16) 2_655 ?
N6 C50 1.358(14) . ?
N6 C50 1.358(14) 2_655 ?
N7 C52 1.43(2) . ?
N7 C53 1.48(3) 2_656 ?
N7 C53 1.48(3) . ?
N7 C54 1.57(3) 2_656 ?
N7 C54 1.57(3) . ?
C1 C10 1.382(6) . ?
C1 C2 1.396(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(7) . ?
C2 C16 1.495(6) . ?
C3 C4 1.384(7) . ?
C3 H3 0.9300 . ?
C4 C11 1.392(7) . ?
C4 H4 0.9300 . ?
C5 C12 1.374(7) . ?
C5 C6 1.398(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(7) . ?
C7 C17 1.501(6) . ?
C8 C13 1.391(6) . ?
C8 H8 0.9300 . ?
C9 C14 1.518(9) . ?
C9 C10 1.521(7) . ?
C9 C13 1.522(7) . ?
C9 C15 1.544(8) . ?
C10 C11 1.398(7) . ?
C11 C12 1.463(7) . ?
C12 C13 1.397(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 C27 1.372(7) . ?
C18 C19 1.393(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(7) . ?
C19 C33 1.507(6) . ?
C20 C21 1.390(7) . ?
C20 H20 0.9300 . ?
C21 C28 1.377(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(7) . ?
C22 C29 1.393(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(7) . ?
C24 C34 1.501(6) . ?
C25 C30 1.383(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.516(7) . ?
C26 C32 1.526(9) . ?
C26 C30 1.526(7) . ?
C26 C31 1.530(8) . ?
C27 C28 1.393(7) . ?
C28 C29 1.462(7) . ?
C29 C30 1.399(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 C39 1.456(7) . ?
C36 C44 1.461(7) . ?
C37 C38 1.388(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.375(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(7) . ?
C40 C41 1.378(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.398(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.405(8) . ?
C45 C46 1.375(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 O12 1.32(2) 6 ?
C51 C51 0.64(3) 2_655 ?
C53 C54 1.49(4) 2_656 ?
C54 C53 1.49(4) 2_656 ?
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
O10 H10A O4 1.00(2) 1.84(2) 2.839(4) 177(6) 4_545
O10 H10B N4 1.00(2) 1.68(2) 2.664(6) 167(6) 3_444
