#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180516 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/85/7218582.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_7218582
loop_
_publ_author_name
'Forgan, Ross S.'
'Marshall, Ross J.'
'Struckmann, Mona'
'Bleine, Aurore B.'
'Long, De-Liang'
'Bernini, María C.'
'Fairen-Jimenez, David'
_publ_section_title
;
 Structure-directing factors when introducing hydrogen bond functionality
 to metal--organic frameworks
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              299
_journal_paper_doi               10.1039/C4CE01379D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C39 H25 N3 O9 Zn2, 6(C3 H7 N O)'
_chemical_formula_sum            'C57 H67 N9 O15 Zn2'
_chemical_formula_weight         1248.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                98.484(2)
_cell_angle_beta                 102.682(2)
_cell_angle_gamma                104.206(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1431(6)
_cell_length_b                   15.2322(6)
_cell_length_c                   16.0597(4)
_cell_measurement_reflns_used    23092
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.81
_cell_volume                     3423.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω & π scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54284
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.772
_diffrn_reflns_theta_min         2.818
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.142
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.55
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         13023
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1083P)²+13.3192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10902
_reflns_number_total             13023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01379d2.cif
_cod_data_source_block           rsfabb154
_cod_depositor_comments
'Adding full bibliography for 7218580--7218583.cif.'
_cod_database_code               7218582
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.899
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3761(3) 0.9810(3) 0.3121(3) 0.0253(9) Uani 1 1 d . . . . .
C2 C 0.3739(4) 1.0786(3) 0.3100(3) 0.0302(10) Uani 1 1 d . . . . .
C3 C 0.3760(4) 1.1386(3) 0.3841(3) 0.0323(10) Uani 1 1 d . . . . .
H3 H 0.3811 1.1186 0.4378 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3707(4) 1.2280(3) 0.3812(3) 0.0378(12) Uani 1 1 d . . . . .
H4 H 0.3708 1.2678 0.4326 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3654(5) 1.2603(3) 0.3036(3) 0.0433(13) Uani 1 1 d . . . . .
C6 C 0.3675(6) 1.2004(4) 0.2302(4) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.3669 1.2214 0.1773 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3704(5) 1.1104(4) 0.2331(4) 0.0532(17) Uani 1 1 d . . . . .
H7 H 0.3699 1.0702 0.1817 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1834(3) 0.7885(3) 0.2757(3) 0.0309(10) Uani 1 1 d . . . . .
C9 C 0.0881(3) 0.7964(4) 0.2812(3) 0.0386(12) Uani 1 1 d . . . . .
C10 C 0.0207(4) 0.7973(7) 0.2085(4) 0.073(2) Uani 1 1 d . . . . .
H10 H 0.0334 0.7900 0.1529 0.087 Uiso 1 1 calc R U . . .
C11 C -0.0652(4) 0.8086(7) 0.2154(4) 0.081(3) Uani 1 1 d . . . . .
H11 H -0.1101 0.8097 0.1642 0.097 Uiso 1 1 calc R U . . .
C12 C -0.0880(4) 0.8184(5) 0.2941(3) 0.0477(15) Uani 1 1 d . . . . .
C13 C -0.0189(4) 0.8178(6) 0.3673(4) 0.067(2) Uani 1 1 d . . . . .
H13 H -0.0317 0.8249 0.4229 0.080 Uiso 1 1 calc R U . . .
C14 C 0.0663(4) 0.8072(6) 0.3614(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.1117 0.8072 0.4127 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3476(3) 1.6351(3) 0.2932(3) 0.0267(9) Uani 1 1 d . . . . .
C16 C 0.3499(4) 1.5371(3) 0.2956(3) 0.0348(11) Uani 1 1 d . . . . .
C17 C 0.3179(5) 1.4685(4) 0.2199(3) 0.0469(14) Uani 1 1 d . . . . .
H17 H 0.2928 1.4830 0.1657 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3222(5) 1.3787(4) 0.2225(4) 0.0509(16) Uani 1 1 d . . . . .
H18 H 0.2993 1.3325 0.1701 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3593(5) 1.3556(3) 0.3008(3) 0.0453(14) Uani 1 1 d . . . . .
C20 C 0.3971(5) 1.4266(4) 0.3767(4) 0.0532(16) Uani 1 1 d . . . . .
H20 H 0.4260 1.4132 0.4302 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3923(5) 1.5161(4) 0.3739(4) 0.0474(14) Uani 1 1 d . . . . .
H21 H 0.4180 1.5634 0.4255 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5394(3) 0.8318(3) 0.3184(3) 0.0266(9) Uani 1 1 d . . . . .
C23 C 0.6389(3) 0.8364(4) 0.3134(3) 0.0323(10) Uani 1 1 d . . . . .
C24 C 0.6570(4) 0.8185(5) 0.2340(3) 0.0472(15) Uani 1 1 d . . . . .
H24 H 0.6082 0.8093 0.1823 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7456(4) 0.8137(5) 0.2277(4) 0.0554(17) Uani 1 1 d . . . . .
H25 H 0.7562 0.8005 0.1716 0.066 Uiso 1 1 calc R U . . .
C26 C -0.1817(3) 0.8277(5) 0.3011(3) 0.0445(14) Uani 1 1 d . . . . .
C27 C -0.2005(4) 0.8476(7) 0.3809(4) 0.086(3) Uani 1 1 d . . . . .
H27 H -0.1518 0.8570 0.4329 0.103 Uiso 1 1 calc R U . . .
C28 C 0.7118(4) 0.8542(7) 0.3871(4) 0.076(3) Uani 1 1 d . . . . .
H28 H 0.7019 0.8713 0.4429 0.092 Uiso 1 1 calc R U . . .
C29 C 0.3803(4) 0.7644(4) 0.5608(3) 0.0417(13) Uani 1 1 d . . . . .
H29 H 0.3777 0.7070 0.5264 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3765(5) 0.7682(4) 0.6469(4) 0.0550(16) Uani 1 1 d . . . . .
H30 H 0.3691 0.7138 0.6701 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3836(5) 0.8515(4) 0.6977(3) 0.0481(14) Uani 1 1 d . . . . .
C32 C 0.3924(4) 0.9283(4) 0.6604(3) 0.0390(12) Uani 1 1 d . . . . .
H32 H 0.3974 0.9870 0.6939 0.047 Uiso 1 1 calc R U . . .
C33 C 0.3937(3) 0.9189(3) 0.5745(3) 0.0300(10) Uani 1 1 d . . . . .
H33 H 0.3993 0.9721 0.5494 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3895(6) 0.8693(5) 0.7951(4) 0.0636(18) Uani 1 1 d . . . . .
C35 C 0.4058(4) 0.8511(4) 0.0648(3) 0.0409(12) Uani 1 1 d . . . . .
H35 H 0.4505 0.8946 0.1134 0.049 Uiso 1 1 calc R U . . .
C36 C 0.4122(5) 0.8587(5) -0.0185(4) 0.0585(17) Uani 1 1 d . . . . .
H36 H 0.4599 0.9075 -0.0270 0.070 Uiso 1 1 calc R U . . .
C37 C 0.3475(5) 0.7935(5) -0.0901(4) 0.0610(18) Uani 1 1 d . . . . .
C38 C 0.2806(6) 0.7255(6) -0.0749(4) 0.082(3) Uani 1 1 d . . . . .
H38 H 0.2364 0.6795 -0.1220 0.098 Uiso 1 1 calc R U . . .
C39 C 0.2776(5) 0.7242(5) 0.0099(3) 0.0601(19) Uani 1 1 d . . . . .
H39 H 0.2289 0.6773 0.0196 0.072 Uiso 1 1 calc R U . . .
N1 N 0.3875(3) 0.8381(2) 0.5248(2) 0.0242(7) Uani 1 1 d . . . . .
N2 N 0.3493(5) 0.7944(4) 0.8230(3) 0.0723(19) Uani 1 1 d . . . . .
H2 H 0.3222 0.7421 0.7841 0.087 Uiso 1 1 calc R U . . .
N3 N 0.3385(3) 0.7844(3) 0.0789(2) 0.0294(8) Uani 1 1 d . . . . .
O1 O 0.3617(3) 0.9273(2) 0.2400(2) 0.0339(8) Uani 1 1 d . . . . .
O2 O 0.3904(2) 0.9598(2) 0.3858(2) 0.0284(7) Uani 1 1 d . . . . .
O3 O 0.2426(2) 0.7944(2) 0.3461(2) 0.0353(8) Uani 1 1 d . . . . .
O4 O 0.1975(2) 0.7766(3) 0.2010(2) 0.0373(8) Uani 1 1 d . . . . .
O5 O 0.3170(2) 0.6529(2) 0.2198(2) 0.0294(7) Uani 1 1 d . . . . .
O6 O 0.3776(2) 0.6917(2) 0.3657(2) 0.0292(7) Uani 1 1 d . . . . .
O7 O 0.5264(2) 0.8541(2) 0.3929(2) 0.0296(7) Uani 1 1 d . . . . .
O8 O 0.4767(2) 0.8052(2) 0.2475(2) 0.0305(7) Uani 1 1 d . . . . .
O9 O 0.4252(4) 0.9490(3) 0.8419(2) 0.0677(15) Uani 1 1 d . . . . .
Zn1 Zn 0.38853(3) 0.82902(3) 0.39747(3) 0.01664(14) Uani 1 1 d . . . . .
Zn2 Zn 0.33348(3) 0.78512(3) 0.20377(3) 0.01708(14) Uani 1 1 d . . . . .
O11 O 0.2341(6) 0.6196(6) 0.7313(5) 0.054(2) Uiso 0.5 1 d D . P . .
N4 N 0.1419(8) 0.4756(7) 0.6600(7) 0.061(3) Uiso 0.5 1 d D . P . .
C41 C 0.1840(11) 0.5656(9) 0.6651(9) 0.072(4) Uiso 0.5 1 d D . P . .
C42 C 0.0810(17) 0.4148(16) 0.5754(13) 0.125(8) Uiso 0.5 1 d D . P . .
C43 C 0.1540(11) 0.4341(11) 0.7343(9) 0.072(4) Uiso 0.5 1 d D . P . .
O12 O 0.1205(9) 0.2184(8) 0.4265(8) 0.086(3) Uiso 0.5 1 d D . P . .
N5 N 0.1081(8) 0.1133(7) 0.3050(7) 0.059(3) Uiso 0.5 1 d D . P . .
C44 C 0.1160(12) 0.1979(10) 0.3479(9) 0.076(4) Uiso 0.5 1 d D . P . .
C45 C 0.1055(16) 0.0673(15) 0.2189(12) 0.109(7) Uiso 0.5 1 d D . P . .
C46 C 0.1168(14) 0.0462(12) 0.3610(12) 0.089(5) Uiso 0.5 1 d D . P . .
O13 O 0.2912(12) 0.0498(13) 0.9830(12) 0.059(6) Uiso 0.243(13) 1 d D . P A 1
N6 N 0.1638(14) 0.0935(13) 0.9966(16) 0.145(8) Uiso 0.5 1 d D . P A 1
C47 C 0.2038(14) 0.0172(15) 0.9961(13) 0.025(5) Uiso 0.243(13) 1 d D . P A 1
C48 C 0.2181(18) 0.1919(15) 0.9979(17) 0.126(8) Uiso 0.5 1 d D . P A 1
C49 C 0.0650(18) 0.033(2) 0.983(2) 0.156(11) Uiso 0.5 1 d D . P A 1
O13' O 0.1783(12) -0.0334(13) 1.0060(12) 0.059(6) Uiso 0.257(13) 1 d D . P A 2
C47' C 0.2291(14) 0.0458(14) 1.0029(15) 0.037(6) Uiso 0.257(13) 1 d D . P A 2
O14 O 0.3284(11) 0.5515(11) 0.5624(11) 0.063(4) Uiso 0.3 1 d D . P . .
N7 N 0.3666(11) 0.4487(11) 0.6459(10) 0.049(4) Uiso 0.3 1 d D . P . .
C50 C 0.384(3) 0.536(2) 0.624(3) 0.160(18) Uiso 0.3 1 d D . P . .
C51 C 0.341(2) 0.3496(14) 0.6068(18) 0.081(7) Uiso 0.3 1 d D . P . .
C52 C 0.4166(18) 0.4219(18) 0.7291(15) 0.073(7) Uiso 0.3 1 d 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
O1 C1 O2 125.8(4) . .
O1 C1 C2 117.1(4) . .
O2 C1 C2 117.1(4) . .
C3 C2 C7 118.7(4) . .
C3 C2 C1 121.0(4) . .
C7 C2 C1 120.3(4) . .
C2 C3 C4 120.8(4) . .
C3 C4 C5 121.0(4) . .
C6 C5 C4 117.6(4) . .
C6 C5 C19 121.6(5) . .
C4 C5 C19 120.8(5) . .
C7 C6 C5 121.0(5) . .
C2 C7 C6 120.8(5) . .
O3 C8 O4 125.4(4) . .
O3 C8 C9 117.2(4) . .
O4 C8 C9 117.3(4) . .
C10 C9 C14 117.7(5) . .
C10 C9 C8 121.6(5) . .
C14 C9 C8 120.6(5) . .
C9 C10 C11 120.7(5) . .
C10 C11 C12 122.2(5) . .
C11 C12 C13 116.5(5) . .
C11 C12 C26 122.1(5) . .
C13 C12 C26 121.4(5) . .
C14 C13 C12 121.8(5) . .
C13 C14 C9 121.0(5) . .
O6 C15 O5 126.4(4) 1_565 1_565
O6 C15 C16 115.9(4) 1_565 .
O5 C15 C16 117.8(4) 1_565 .
C17 C16 C21 118.8(4) . .
C17 C16 C15 121.1(4) . .
C21 C16 C15 119.9(4) . .
C16 C17 C18 120.7(5) . .
C17 C18 C19 121.0(5) . .
C18 C19 C20 118.2(5) . .
C18 C19 C5 121.2(5) . .
C20 C19 C5 120.4(5) . .
C21 C20 C19 120.5(5) . .
C20 C21 C16 120.6(5) . .
O8 C22 O7 125.8(4) . .
O8 C22 C23 116.2(4) . .
O7 C22 C23 118.0(4) . .
C24 C23 C28 118.4(4) . .
C24 C23 C22 120.0(4) . .
C28 C23 C22 121.6(4) . .
C23 C24 C25 121.1(5) . .
C26 C25 C24 121.1(5) 1_655 .
C25 C26 C27 117.2(5) 1_455 .
C25 C26 C12 121.0(5) 1_455 .
C27 C26 C12 121.7(5) . .
C26 C27 C28 121.6(5) . 1_455
C23 C28 C27 120.5(5) . 1_655
N1 C29 C30 122.5(5) . .
C31 C30 C29 119.0(5) . .
C30 C31 C32 118.3(5) . .
C30 C31 C34 125.6(5) . .
C32 C31 C34 115.9(5) . .
C33 C32 C31 119.4(5) . .
N1 C33 C32 122.6(4) . .
O9 C34 N2 124.5(6) . .
O9 C34 C31 120.9(5) . .
N2 C34 C31 114.5(6) . .
N3 C35 C36 121.9(5) . .
C35 C36 C37 119.1(5) . .
C38 C37 C36 118.4(5) . .
C38 C37 N2 118.2(6) . 1_554
C36 C37 N2 123.3(6) . 1_554
C37 C38 C39 118.8(6) . .
N3 C39 C38 124.0(6) . .
C29 N1 C33 118.2(4) . .
C29 N1 Zn1 121.4(3) . .
C33 N1 Zn1 120.4(3) . .
C34 N2 C37 124.7(6) . 1_556
C39 N3 C35 117.7(4) . .
C39 N3 Zn2 124.5(3) . .
C35 N3 Zn2 117.8(3) . .
C1 O1 Zn2 132.7(3) . .
C1 O2 Zn1 121.2(3) . .
C8 O3 Zn1 139.4(3) . .
C8 O4 Zn2 113.4(3) . .
C15 O5 Zn2 121.6(3) 1_545 .
C15 O6 Zn1 131.2(3) 1_545 .
C22 O7 Zn1 116.0(3) . .
C22 O8 Zn2 138.1(3) . .
O2 Zn1 N1 99.97(13) . .
O2 Zn1 O6 161.06(13) . .
N1 Zn1 O6 98.58(13) . .
O2 Zn1 O7 90.99(13) . .
N1 Zn1 O7 107.47(14) . .
O6 Zn1 O7 87.03(13) . .
O2 Zn1 O3 86.35(14) . .
N1 Zn1 O3 96.61(14) . .
O6 Zn1 O3 87.79(14) . .
O7 Zn1 O3 155.85(13) . .
O2 Zn1 Zn2 85.04(9) . .
N1 Zn1 Zn2 163.71(11) . .
O6 Zn1 Zn2 76.07(9) . .
O7 Zn1 Zn2 87.80(9) . .
O3 Zn1 Zn2 68.07(10) . .
O4 Zn2 N3 104.32(15) . .
O4 Zn2 O5 92.19(14) . .
N3 Zn2 O5 106.79(14) . .
O4 Zn2 O8 162.20(14) . .
N3 Zn2 O8 92.93(14) . .
O5 Zn2 O8 86.90(13) . .
O4 Zn2 O1 87.03(15) . .
N3 Zn2 O1 95.20(14) . .
O5 Zn2 O1 157.45(13) . .
O8 Zn2 O1 87.05(14) . .
O4 Zn2 Zn1 90.96(10) . .
N3 Zn2 Zn1 161.17(11) . .
O5 Zn2 Zn1 83.13(9) . .
O8 Zn2 Zn1 71.27(9) . .
O1 Zn2 Zn1 74.35(9) . .
C41 N4 C43 122.1(12) . .
C41 N4 C42 120.7(14) . .
C43 N4 C42 117.3(14) . .
O11 C41 N4 124.8(14) . .
C44 N5 C45 139.0(14) . .
C44 N5 C46 114.3(13) . .
C45 N5 C46 106.1(14) . .
O12 C44 N5 124.5(15) . .
C47 N6 C49 93.8(19) . .
C47 N6 C48 124(2) . .
C49 N6 C48 141(2) . .
O13 C47 N6 105.5(19) . .
C50 N7 C51 142(3) . .
C50 N7 C52 128(2) . .
C51 N7 C52 84.9(17) . .
O14 C50 N7 122(3) . .
N7 C51 C52 49.2(10) . .
N7 C52 C51 45.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.256(5) .
C1 O2 1.261(5) .
C1 C2 1.500(6) .
C2 C3 1.378(6) .
C2 C7 1.387(7) .
C3 C4 1.391(6) .
C4 C5 1.398(7) .
C5 C6 1.391(7) .
C5 C19 1.483(7) .
C6 C7 1.390(7) .
C8 O3 1.254(6) .
C8 O4 1.260(6) .
C8 C9 1.498(6) .
C9 C10 1.376(8) .
C9 C14 1.396(8) .
C10 C11 1.378(8) .
C11 C12 1.379(8) .
C12 C13 1.395(8) .
C12 C26 1.486(7) .
C13 C14 1.361(8) .
C15 O6 1.259(5) 1_565
C15 O5 1.262(5) 1_565
C15 C16 1.508(6) .
C16 C17 1.386(7) .
C16 C21 1.400(7) .
C17 C18 1.391(7) .
C18 C19 1.391(7) .
C19 C20 1.409(8) .
C20 C21 1.389(7) .
C22 O8 1.249(5) .
C22 O7 1.266(5) .
C22 C23 1.512(6) .
C23 C24 1.365(7) .
C23 C28 1.371(7) .
C24 C25 1.386(7) .
C25 C26 1.374(7) 1_655
C26 C25 1.374(7) 1_455
C26 C27 1.380(8) .
C27 C28 1.381(8) 1_455
C28 C27 1.381(8) 1_655
C29 N1 1.327(6) .
C29 C30 1.390(7) .
C30 C31 1.370(8) .
C31 C32 1.382(8) .
C31 C34 1.526(8) .
C32 C33 1.370(6) .
C33 N1 1.336(6) .
C34 O9 1.249(8) .
C34 N2 1.344(8) .
C35 N3 1.335(6) .
C35 C36 1.382(7) .
C36 C37 1.400(9) .
C37 C38 1.351(9) .
C37 N2 1.403(7) 1_554
C38 C39 1.376(8) .
C39 N3 1.325(7) .
N1 Zn1 2.033(3) .
N2 C37 1.403(7) 1_556
N3 Zn2 2.021(4) .
O1 Zn2 2.068(3) .
O2 Zn1 2.022(3) .
O3 Zn1 2.084(3) .
O4 Zn2 2.021(3) .
O5 C15 1.262(5) 1_545
O5 Zn2 2.030(3) .
O6 C15 1.259(5) 1_545
O6 Zn1 2.034(3) .
O7 Zn1 2.048(3) .
O8 Zn2 2.058(3) .
Zn1 Zn2 2.9653(6) .
O11 C41 1.210(13) .
N4 C41 1.344(14) .
N4 C43 1.428(14) .
N4 C42 1.487(16) .
O12 C44 1.237(14) .
N5 C44 1.333(14) .
N5 C45 1.441(16) .
N5 C46 1.469(15) .
O13 C47 1.369(17) .
N6 C47 1.437(17) .
N6 C49 1.499(18) .
N6 C48 1.518(17) .
O13' C47' 1.276(17) .
O14 C50 1.242(19) .
N7 C50 1.397(19) .
N7 C51 1.466(17) .
N7 C52 1.548(17) .
C51 C52 2.04(4) .
