# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Li, Jing'
_publ_contact_author_email       jingli@rutgers.edu

_publ_section_title              
;
A flexible MMOF exhibiting high selectivity for CO2 over N2,
CH4 and other small gases
;
loop_
_publ_author_name
J.Zhang
H.Wu
T.Emge
J.Li

# Attachment '- jz1-53b_revised.cif'

data_jz1-53b
_database_code_depnum_ccdc_archive 'CCDC 777415'
#TrackingRef '- jz1-53b_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 N2 O5 Zn'
_chemical_formula_weight         470.79

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   26.4310(18)
_cell_length_b                   6.6400(5)
_cell_length_c                   24.9341(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.464(1)
_cell_angle_gamma                90.00
_cell_volume                     4150.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7030
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      30.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23638
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         30.53
_reflns_number_total             6358
_reflns_number_gt                4791
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The bpe ligand is 2-fold disordered, with each component containing the
center of inversion (1/4 -3/4 0). The two rings of a given bpe are
related by inversion and are therefore parallel. However, due to the
sp3 C atoms that link them, they are not in the same plane, and have an
interplanar spacing of about 1 Angstrom for the "step" between the rings.
The disorder can be described as a "step up" half the time and a "step down"
half the time. The modeling of the bpe disorder presented nearly
superimposed atoms and required the use of the following geometry restraints
in the SHELXL refinement:
ISOR .015
DELU .015
SIMU .015
EADP N1A N1B
EADP C15A C15B
EADP C19A C19B

Least-squares planes (x,y,z in crystal coordinates) and deviations from them
(* indicates atom used to define plane)

8.6186(0.1288) x + 3.3930(0.0208) y + 16.2351(0.0743) z = 0.2344(0.0289)

* 0.0000 (0.0000) N1A_a
* 0.0000 (0.0000) C15A_a
* 0.0000 (0.0000) C16A_a
* 0.0000 (0.0000) C17A_a
* 0.0000 (0.0000) C18A_a
* 0.0000 (0.0000) C19A_a

Rms deviation of fitted atoms = 0.0000

14.4987(0.1149) x + 2.5479(0.0266) y + 13.2375(0.0870) z = 1.2444(0.0297)

Angle to previous plane (with approximate esd) = 15.03 ( 0.66 )

* 0.0000 (0.0000) N1B_b
* 0.0000 (0.0000) C15B_b
* 0.0000 (0.0000) C16B_b
* 0.0000 (0.0000) C17B_b
* 0.0000 (0.0000) C18B_b
* 0.0000 (0.0000) C19B_b

Rms deviation of fitted atoms = 0.0000

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+9.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6358
_refine_ls_number_parameters     304
_refine_ls_number_restraints     674
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.064203(11) -0.12573(4) 0.030880(12) 0.01553(9) Uani 1 1 d U . .
O1 O 0.08366(8) 0.0486(3) 0.09671(8) 0.0215(4) Uani 1 1 d U A .
O2 O 0.08847(8) -0.2429(3) 0.14247(8) 0.0241(4) Uani 1 1 d U A .
O3 O 0.00287(7) 0.7374(3) 0.47596(7) 0.0171(3) Uani 1 1 d U . .
O4 O 0.06388(8) 0.9549(3) 0.46624(8) 0.0211(4) Uani 1 1 d U . .
C1 C 0.08680(10) -0.0578(4) 0.14108(11) 0.0180(5) Uani 1 1 d U . .
C2 C 0.08785(9) 0.0601(4) 0.19270(10) 0.0154(4) Uani 1 1 d U A .
C3 C 0.10064(10) 0.2642(4) 0.19763(11) 0.0197(5) Uani 1 1 d U . .
H3 H 0.1114 0.3287 0.1690 0.024 Uiso 1 1 calc R A .
C4 C 0.09783(11) 0.3738(4) 0.24362(11) 0.0213(5) Uani 1 1 d U A .
H4 H 0.1075 0.5121 0.2467 0.026 Uiso 1 1 calc R . .
C5 C 0.08086(10) 0.2844(4) 0.28589(10) 0.0168(5) Uani 1 1 d U . .
C6 C 0.06860(10) 0.0797(4) 0.28090(10) 0.0177(5) Uani 1 1 d U A .
H6 H 0.0575 0.0151 0.3093 0.021 Uiso 1 1 calc R . .
C7 C 0.07229(10) -0.0310(4) 0.23516(11) 0.0179(5) Uani 1 1 d U . .
H7 H 0.0641 -0.1707 0.2328 0.022 Uiso 1 1 calc R A .
C8 C 0.07335(10) 0.4067(4) 0.33262(10) 0.0163(5) Uani 1 1 d U A .
C9 C 0.10289(11) 0.5819(4) 0.35137(11) 0.0240(6) Uani 1 1 d U . .
H9 H 0.1306 0.6180 0.3365 0.029 Uiso 1 1 calc R A .
C10 C 0.09209(11) 0.7033(4) 0.39152(11) 0.0245(6) Uani 1 1 d U A .
H10 H 0.1124 0.8224 0.4038 0.029 Uiso 1 1 calc R . .
C11 C 0.05185(10) 0.6534(4) 0.41429(10) 0.0165(5) Uani 1 1 d U . .
C12 C 0.02393(10) 0.4753(4) 0.39738(11) 0.0182(5) Uani 1 1 d U A .
H12 H -0.0027 0.4364 0.4135 0.022 Uiso 1 1 calc R . .
C13 C 0.03463(10) 0.3539(4) 0.35710(11) 0.0197(5) Uani 1 1 d U . .
H13 H 0.0152 0.2323 0.3460 0.024 Uiso 1 1 calc R A .
C14 C 0.03846(10) 0.7904(4) 0.45490(10) 0.0156(5) Uani 1 1 d U A .
N1A N 0.1165(3) -0.3403(13) 0.0237(5) 0.0111(8) Uani 0.510(9) 1 d PGDU A 1
C15A C 0.1281(3) -0.5180(14) 0.0547(4) 0.0158(7) Uani 0.510(9) 1 d PGDU A 1
H15A H 0.1058 -0.5618 0.0757 0.019 Uiso 0.510(9) 1 calc PR A 1
C16A C 0.1723(2) -0.6316(10) 0.0549(2) 0.0197(14) Uani 0.510(9) 1 d PGDU A 1
H16A H 0.1803 -0.7530 0.0761 0.024 Uiso 0.510(9) 1 calc PR A 1
C17A C 0.2050(2) -0.5676(9) 0.0242(2) 0.0201(12) Uani 0.510(9) 1 d PGDU A 1
C18A C 0.1934(2) -0.3899(8) -0.0068(2) 0.0189(13) Uani 0.510(9) 1 d PGDU A 1
H18A H 0.2157 -0.3461 -0.0278 0.023 Uiso 0.510(9) 1 calc PR A 1
C19A C 0.1492(3) -0.2763(8) -0.0070(3) 0.0180(7) Uani 0.510(9) 1 d PGDU A 1
H19A H 0.1413 -0.1549 -0.0282 0.022 Uiso 0.510(9) 1 calc PR A 1
C20A C 0.2532(3) -0.6921(11) 0.0256(2) 0.0319(17) Uani 0.510(9) 1 d PDU . 1
H20A H 0.2843 -0.6012 0.0318 0.038 Uiso 0.510(9) 1 calc PR A 1
H20B H 0.2612 -0.7857 0.0581 0.038 Uiso 0.510(9) 1 calc PR A 1
N1B N 0.1199(4) -0.3160(13) 0.0235(5) 0.0111(8) Uani 0.490(9) 1 d PGDU A 2
C15B C 0.1246(3) -0.4963(15) 0.0530(4) 0.0158(7) Uani 0.490(9) 1 d PGDU A 2
H15B H 0.1049 -0.5167 0.0785 0.019 Uiso 0.490(9) 1 calc PR A 2
C16B C 0.1582(2) -0.6468(10) 0.0452(3) 0.0180(15) Uani 0.490(9) 1 d PGDU A 2
H16B H 0.1614 -0.7700 0.0654 0.022 Uiso 0.490(9) 1 calc PR A 2
C17B C 0.1870(2) -0.6169(7) 0.0079(3) 0.0217(13) Uani 0.490(9) 1 d PGDU A 2
C18B C 0.1822(3) -0.4365(8) -0.0215(3) 0.0191(14) Uani 0.490(9) 1 d PGDU A 2
H18B H 0.2019 -0.4161 -0.0470 0.023 Uiso 0.490(9) 1 calc PR A 2
C19B C 0.1487(3) -0.2861(8) -0.0137(4) 0.0180(7) Uani 0.490(9) 1 d PGDU A 2
H19B H 0.1454 -0.1628 -0.0339 0.022 Uiso 0.490(9) 1 calc PR A 2
C20B C 0.2234(3) -0.7776(10) -0.0020(4) 0.0367(19) Uani 0.490(9) 1 d PDU . 2
H20C H 0.2254 -0.8876 0.0253 0.044 Uiso 0.490(9) 1 calc PR A 2
H20D H 0.2063 -0.8338 -0.0403 0.044 Uiso 0.490(9) 1 calc PR A 2
N51 N 0.24311(10) 0.6725(5) 0.16903(13) 0.0433(7) Uani 1 1 d U . .
O51 O 0.24681(12) 0.9385(5) 0.11314(13) 0.0663(9) Uani 1 1 d U . .
C51 C 0.22613(14) 0.8451(6) 0.14240(15) 0.0458(9) Uani 1 1 d U . .
H51 H 0.1946 0.9009 0.1467 0.055 Uiso 1 1 calc R . .
C52 C 0.28944(15) 0.5719(8) 0.16340(19) 0.0607(12) Uani 1 1 d U . .
H52A H 0.3042 0.6511 0.1387 0.091 Uiso 1 1 calc R . .
H52B H 0.2793 0.4381 0.1469 0.091 Uiso 1 1 calc R . .
H52C H 0.3163 0.5581 0.2007 0.091 Uiso 1 1 calc R . .
C53 C 0.21536(17) 0.5772(8) 0.2037(2) 0.0679(14) Uani 1 1 d U . .
H53A H 0.1830 0.6539 0.2012 0.102 Uiso 1 1 calc R . .
H53B H 0.2386 0.5737 0.2430 0.102 Uiso 1 1 calc R . .
H53C H 0.2056 0.4395 0.1902 0.102 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.01788(14) 0.01527(14) 0.01701(14) 0.00279(11) 0.01059(10) 0.00665(11)
O1 0.0284(10) 0.0192(9) 0.0194(9) 0.0001(7) 0.0112(7) 0.0023(8)
O2 0.0340(11) 0.0159(9) 0.0271(10) -0.0026(7) 0.0165(8) 0.0030(8)
O3 0.0199(8) 0.0168(9) 0.0182(8) -0.0011(7) 0.0110(7) -0.0027(7)
O4 0.0275(10) 0.0178(9) 0.0233(9) -0.0062(7) 0.0156(8) -0.0094(8)
C1 0.0189(11) 0.0178(11) 0.0201(12) -0.0012(9) 0.0102(9) 0.0025(9)
C2 0.0141(10) 0.0152(11) 0.0178(11) -0.0008(9) 0.0062(9) 0.0041(9)
C3 0.0251(13) 0.0180(12) 0.0195(12) 0.0005(9) 0.0119(10) -0.0010(10)
C4 0.0295(13) 0.0153(11) 0.0219(12) -0.0007(10) 0.0119(10) -0.0018(11)
C5 0.0162(11) 0.0182(12) 0.0166(11) -0.0005(9) 0.0063(9) 0.0005(9)
C6 0.0203(12) 0.0169(12) 0.0187(11) 0.0007(9) 0.0101(9) 0.0013(9)
C7 0.0209(12) 0.0129(11) 0.0228(12) -0.0014(9) 0.0108(10) 0.0019(9)
C8 0.0181(11) 0.0162(12) 0.0153(11) -0.0002(9) 0.0065(9) -0.0006(9)
C9 0.0304(14) 0.0239(14) 0.0246(13) -0.0074(10) 0.0183(11) -0.0121(11)
C10 0.0318(14) 0.0224(13) 0.0247(13) -0.0093(11) 0.0167(11) -0.0147(11)
C11 0.0183(11) 0.0179(12) 0.0140(10) -0.0018(9) 0.0063(9) -0.0032(9)
C12 0.0172(11) 0.0154(12) 0.0251(12) -0.0041(9) 0.0112(10) -0.0030(9)
C13 0.0179(11) 0.0156(12) 0.0284(13) -0.0050(10) 0.0110(10) -0.0043(9)
C14 0.0175(11) 0.0165(11) 0.0134(10) -0.0001(9) 0.0057(9) -0.0033(9)
N1A 0.0102(11) 0.0074(18) 0.0171(9) -0.0001(12) 0.0062(8) -0.0004(12)
C15A 0.0184(13) 0.0119(18) 0.0184(12) 0.0032(11) 0.0075(11) 0.0057(11)
C16A 0.013(3) 0.021(3) 0.023(3) 0.003(2) 0.004(2) 0.011(2)
C17A 0.014(3) 0.025(3) 0.022(3) 0.001(2) 0.008(2) 0.009(2)
C18A 0.023(3) 0.020(3) 0.018(3) -0.002(2) 0.011(2) 0.006(2)
C19A 0.0176(11) 0.0202(13) 0.0209(18) 0.0012(11) 0.0127(12) 0.0043(10)
C20A 0.028(3) 0.045(4) 0.023(3) 0.002(3) 0.009(2) 0.023(3)
N1B 0.0102(11) 0.0074(18) 0.0171(9) -0.0001(12) 0.0062(8) -0.0004(12)
C15B 0.0184(13) 0.0119(18) 0.0184(12) 0.0032(11) 0.0075(11) 0.0057(11)
C16B 0.014(3) 0.021(3) 0.019(3) 0.008(2) 0.006(3) 0.007(2)
C17B 0.016(3) 0.015(2) 0.037(3) 0.001(2) 0.014(2) 0.004(2)
C18B 0.022(3) 0.018(3) 0.025(3) -0.005(2) 0.018(3) 0.004(2)
C19B 0.0176(11) 0.0202(13) 0.0209(18) 0.0012(11) 0.0127(12) 0.0043(10)
C20B 0.026(3) 0.024(3) 0.070(4) 0.006(3) 0.029(3) 0.010(2)
N51 0.0198(12) 0.064(2) 0.0433(16) 0.0092(15) 0.0068(11) -0.0063(13)
O51 0.0533(17) 0.090(2) 0.0661(19) 0.0288(17) 0.0338(15) 0.0015(16)
C51 0.0274(16) 0.067(3) 0.044(2) 0.0107(18) 0.0124(14) -0.0008(16)
C52 0.0308(19) 0.081(3) 0.066(3) 0.008(2) 0.0099(18) 0.007(2)
C53 0.040(2) 0.090(4) 0.076(3) 0.034(3) 0.023(2) -0.003(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.9403(18) . ?
Zn1 O3 1.9510(17) 2_545 ?
Zn1 O4 1.9686(18) 6_565 ?
Zn1 N1A 2.032(4) . ?
O1 C1 1.293(3) . ?
O2 C1 1.230(3) . ?
O3 C14 1.264(3) . ?
O3 Zn1 1.9510(17) 2_565 ?
O4 C14 1.267(3) . ?
O4 Zn1 1.9686(18) 6_566 ?
C1 C2 1.499(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.393(4) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 C8 1.484(3) . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.392(3) . ?
C8 C9 1.397(3) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 C14 1.485(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N1A C15A 1.3900 . ?
N1A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A C20A 1.510(6) . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C20A C20A 1.453(12) 7_535 ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
N1B C15B 1.3900 . ?
N1B C19B 1.3900 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B C20B 1.510(6) . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B C20B 1.425(13) 7_535 ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
N51 C51 1.329(5) . ?
N51 C52 1.440(5) . ?
N51 C53 1.444(5) . ?
O51 C51 1.212(4) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

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
O1 Zn1 O3 110.00(7) . 2_545 ?
O1 Zn1 O4 106.26(8) . 6_565 ?
O3 Zn1 O4 115.38(8) 2_545 6_565 ?
O1 Zn1 N1A 119.2(3) . . ?
O3 Zn1 N1A 106.9(3) 2_545 . ?
O4 Zn1 N1A 99.1(3) 6_565 . ?
C1 O1 Zn1 108.99(16) . . ?
C14 O3 Zn1 127.53(17) . 2_565 ?
C14 O4 Zn1 122.96(15) . 6_566 ?
O2 C1 O1 124.2(2) . . ?
O2 C1 C2 120.5(2) . . ?
O1 C1 C2 115.3(2) . . ?
C7 C2 C3 118.6(2) . . ?
C7 C2 C1 119.8(2) . . ?
C3 C2 C1 121.5(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 117.8(2) . . ?
C6 C5 C8 121.2(2) . . ?
C4 C5 C8 120.9(2) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C13 C8 C9 118.3(2) . . ?
C13 C8 C5 120.4(2) . . ?
C9 C8 C5 121.3(2) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.7(2) . . ?
C12 C11 C14 120.7(2) . . ?
C10 C11 C14 120.6(2) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
O3 C14 O4 124.0(2) . . ?
O3 C14 C11 118.8(2) . . ?
O4 C14 C11 117.2(2) . . ?
C15A N1A C19A 120.0 . . ?
C15A N1A Zn1 125.6(5) . . ?
C19A N1A Zn1 113.1(5) . . ?
N1A C15A C16A 120.0 . . ?
N1A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A C20A 119.2(4) . . ?
C18A C17A C20A 120.8(4) . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A N1A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
N1A C19A H19A 120.0 . . ?
C20A C20A C17A 114.0(6) 7_535 . ?
C20A C20A H20A 108.7 7_535 . ?
C17A C20A H20A 108.7 . . ?
C20A C20A H20B 108.7 7_535 . ?
C17A C20A H20B 108.7 . . ?
H20A C20A H20B 107.6 . . ?
C15B N1B C19B 120.0 . . ?
C16B C15B N1B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
N1B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B C20B 121.5(4) . . ?
C18B C17B C20B 118.5(4) . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B N1B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
N1B C19B H19B 120.0 . . ?
C20B C20B C17B 118.2(7) 7_535 . ?
C20B C20B H20C 107.8 7_535 . ?
C17B C20B H20C 107.8 . . ?
C20B C20B H20D 107.8 7_535 . ?
C17B C20B H20D 107.8 . . ?
H20C C20B H20D 107.1 . . ?
C51 N51 C52 120.9(3) . . ?
C51 N51 C53 121.4(3) . . ?
C52 N51 C53 117.6(4) . . ?
O51 C51 N51 126.7(4) . . ?
O51 C51 H51 116.7 . . ?
N51 C51 H51 116.7 . . ?
N51 C52 H52A 109.5 . . ?
N51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N51 C53 H53A 109.5 . . ?
N51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O1 C1 57.23(17) 2_545 . . . ?
O4 Zn1 O1 C1 -177.22(16) 6_565 . . . ?
N1A Zn1 O1 C1 -66.6(4) . . . . ?
Zn1 O1 C1 O2 14.2(3) . . . . ?
Zn1 O1 C1 C2 -165.25(17) . . . . ?
O2 C1 C2 C7 -22.3(4) . . . . ?
O1 C1 C2 C7 157.1(2) . . . . ?
O2 C1 C2 C3 162.1(3) . . . . ?
O1 C1 C2 C3 -18.4(3) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 175.5(2) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C3 C4 C5 C8 -174.6(2) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C8 C5 C6 C7 175.7(2) . . . . ?
C5 C6 C7 C2 -0.7(4) . . . . ?
C3 C2 C7 C6 1.2(4) . . . . ?
C1 C2 C7 C6 -174.4(2) . . . . ?
C6 C5 C8 C13 -28.0(4) . . . . ?
C4 C5 C8 C13 148.6(3) . . . . ?
C6 C5 C8 C9 155.1(3) . . . . ?
C4 C5 C8 C9 -28.4(4) . . . . ?
C13 C8 C9 C10 -2.7(4) . . . . ?
C5 C8 C9 C10 174.3(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 2.2(4) . . . . ?
C9 C10 C11 C14 -176.5(3) . . . . ?
C10 C11 C12 C13 -2.4(4) . . . . ?
C14 C11 C12 C13 176.4(2) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C9 C8 C13 C12 2.6(4) . . . . ?
C5 C8 C13 C12 -174.5(2) . . . . ?
Zn1 O3 C14 O4 60.9(3) 2_565 . . . ?
Zn1 O3 C14 C11 -119.1(2) 2_565 . . . ?
Zn1 O4 C14 O3 14.5(3) 6_566 . . . ?
Zn1 O4 C14 C11 -165.49(17) 6_566 . . . ?
C12 C11 C14 O3 3.4(4) . . . . ?
C10 C11 C14 O3 -177.9(2) . . . . ?
C12 C11 C14 O4 -176.6(2) . . . . ?
C10 C11 C14 O4 2.1(4) . . . . ?
O1 Zn1 N1A C15A 73.6(5) . . . . ?
O3 Zn1 N1A C15A -51.7(5) 2_545 . . . ?
O4 Zn1 N1A C15A -171.9(4) 6_565 . . . ?
O1 Zn1 N1A C19A -93.4(4) . . . . ?
O3 Zn1 N1A C19A 141.2(3) 2_545 . . . ?
O4 Zn1 N1A C19A 21.1(4) 6_565 . . . ?
C19A N1A C15A C16A 0.0 . . . . ?
Zn1 N1A C15A C16A -166.2(7) . . . . ?
N1A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C15A C16A C17A C20A 179.3(6) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C20A C17A C18A C19A -179.3(6) . . . . ?
C17A C18A C19A N1A 0.0 . . . . ?
C15A N1A C19A C18A 0.0 . . . . ?
Zn1 N1A C19A C18A 167.8(6) . . . . ?
C16A C17A C20A C20A 104.8(8) . . . 7_535 ?
C18A C17A C20A C20A -75.9(9) . . . 7_535 ?
C19B N1B C15B C16B 0.0 . . . . ?
N1B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C15B C16B C17B C20B -179.4(7) . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C20B C17B C18B C19B 179.4(7) . . . . ?
C17B C18B C19B N1B 0.0 . . . . ?
C15B N1B C19B C18B 0.0 . . . . ?
C16B C17B C20B C20B -129.6(9) . . . 7_535 ?
C18B C17B C20B C20B 51.0(11) . . . 7_535 ?
C52 N51 C51 O51 -2.4(6) . . . . ?
C53 N51 C51 O51 178.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.53
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.112