# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'MacGillivray, Len'
_publ_contact_author_email       len-macgillivray@uiowa.edu

_publ_section_title              
;
A metal-organic framework with three cavities based on
three-coloured square tiling derived from a cyclobutane
constructed in the solid state
;
loop_
_publ_author_name
L.MacGillivray
T.Hamilton
D.-K.Bucar

data_mcg392
_database_code_depnum_ccdc_archive 'CCDC 776968'

_audit_creation_date             2010-05-06T14:23:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C54 H69 N13 O21 Zn2'
_chemical_formula_moiety         
;
C48 H48 N8 O4 Zn2, C4 H10 O, C2 H3 N, 4(N O3), 4(H2 O)
;
_chemical_formula_weight         1366.96

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

_cell_length_a                   13.0139(13)
_cell_length_b                   27.361(3)
_cell_length_c                   17.7274(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.687(5)
_cell_angle_gamma                90
_cell_volume                     6311.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      25.028
_cell_measurement_reflns_used    20872

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_T_max  0.9751

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_number            40470
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_detector_area_resol_mean 9
_reflns_number_total             11091
_reflns_number_gt                7385
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Rastop (Valadon, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^ > 2\s(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 investigated single crystal exhibited pseudo-merohedral twinning. The
program PLATON was used to identify a twofold rotation axis about c* as twin
law that is described by the matrix [-1 0 0 0 -1 0 0 0 1]. The implementation
of the determined twin law in the structure refinement procedure resulted in a
drop in the R-value from R = 0.121 to R = 0.090. The ratio of the fractional
contributions of both twin domains was refined to be 0.906(1):0.094(1).

As a consequence of the twinning, the checkCIF report lists a series of alerts:

1. level A: referring to isolated oxygen atoms

The missing hydrogen-atoms could not be identified in the difference
map owing to severe crystal twinning.

2. level B: referring to short intermolecular O...O contacts

All O-atoms reported to exhibit short intermolecular contacts
participate in hydrogen bonding. The alerts were generated owing to
missing hydrogen-atoms on the water molecules. As stated above, the
the missing hydrogen-atoms could not be identified in the difference
map.

3. level C: referring to a mismatch between the calculated and reported molecular
weight of the investigated compound, its formula, and the F000 value.

The alerts emerge as a consequence of missing hydrogen atoms on 8
water molecules.

4. level C: referring to short intermolecular O...O contacts

All O-atoms reported to exhibit short intermolecular contacts
participate in hydrogen bonding. The alerts were generated owing to
missing hydrogen-atoms on the water molecules. The the missing
hydrogen-atoms could not be identified in the difference map.

5. level C: referring to low bond precision on C-C bonds.

We suspect the presence of more than two twin domains that could not
be determined with reasonable accuracy. The low precision on C-C bonds
be a consequency of the severe twinning.

6. level C: referring to low 'Solvent' Ueq as compared to neighbors.

Atoms listed as having low 'Solvent' Ueq values are atoms belonging
to nitrate ions and acetonitrile molecules. The nitrate ions and
acetonitrile molecules are exhibiting rotational movements around the
list atoms. Lower Ueq values, as compared to the Ueq values of the
neighboring atoms, are therefore expected.
;

_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^)+(0.1242P)^2^+36.5270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11091
_refine_ls_number_parameters     815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2624
_refine_ls_wR_factor_gt          0.2344
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.753
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.119

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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_
_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
C1 C 0.8767(7) 0.4828(3) 0.1253(5) 0.029(2) Uani 1 1 d . . .
C2 C 0.9655(7) 0.5032(3) 0.0965(6) 0.035(2) Uani 1 1 d . . .
C3 C 1.0582(7) 0.4880(3) 0.1234(5) 0.031(2) Uani 1 1 d . . .
C4 C 1.0637(7) 0.4513(3) 0.1798(5) 0.028(2) Uani 1 1 d . . .
C5 C 0.9711(6) 0.4335(3) 0.2049(5) 0.027(2) Uani 1 1 d . . .
C6 C 1.1658(6) 0.4356(3) 0.2105(5) 0.0247(19) Uani 1 1 d . . .
C7 C 1.2306(7) 0.4716(3) 0.2609(5) 0.0242(19) Uani 1 1 d . . .
C8 C 1.2626(6) 0.4272(3) 0.3126(5) 0.0221(17) Uani 1 1 d . . .
C9 C 1.1744(6) 0.3959(3) 0.2736(5) 0.0230(18) Uani 1 1 d . . .
C10 C 1.1917(7) 0.3438(3) 0.2542(5) 0.026(2) Uani 1 1 d . . .
C11 C 1.2309(7) 0.3119(3) 0.3098(5) 0.028(2) Uani 1 1 d . . .
C12 C 1.2534(7) 0.2649(3) 0.2911(5) 0.027(2) Uani 1 1 d . . .
C13 C 1.1929(7) 0.2759(3) 0.1706(5) 0.030(2) Uani 1 1 d . . .
C14 C 1.1710(7) 0.3244(3) 0.1848(5) 0.032(2) Uani 1 1 d . . .
C15 C 1.1726(7) 0.5119(3) 0.3002(5) 0.0274(19) Uani 1 1 d . . .
C16 C 1.0848(7) 0.5051(3) 0.3420(5) 0.031(2) Uani 1 1 d . . .
C17 C 1.0358(8) 0.5446(3) 0.3744(6) 0.037(2) Uani 1 1 d . . .
C18 C 1.0758(7) 0.5912(3) 0.3625(5) 0.030(2) Uani 1 1 d . . .
C19 C 1.2084(7) 0.5593(3) 0.2931(5) 0.0257(19) Uani 1 1 d . . .
C20 C 1.3731(7) 0.4142(3) 0.3018(5) 0.028(2) Uani 1 1 d . . .
C21 C 1.4132(7) 0.3838(3) 0.2460(5) 0.028(2) Uani 1 1 d . . .
C22 C 1.5175(7) 0.3787(3) 0.2377(5) 0.030(2) Uani 1 1 d . . .
C23 C 1.5494(7) 0.4300(3) 0.3352(5) 0.033(2) Uani 1 1 d . . .
C24 C 1.4471(7) 0.4364(3) 0.3487(5) 0.033(2) Uani 1 1 d . . .
C25 C 0.7947(7) 0.0339(3) 0.2585(5) 0.0243(19) Uani 1 1 d . . .
C26 C 0.9235(7) -0.0042(3) 0.3245(5) 0.033(2) Uani 1 1 d . . .
C27 C 0.9761(7) 0.0393(3) 0.3334(6) 0.037(2) Uani 1 1 d . . .
C28 C 0.9331(7) 0.0818(3) 0.3044(6) 0.033(2) Uani 1 1 d . . .
C29 C 0.8421(7) 0.0789(3) 0.2648(5) 0.028(2) Uani 1 1 d . . .
C30 C 0.7867(7) 0.1232(3) 0.2325(5) 0.0277(19) Uani 1 1 d . . .
C31 C 0.8501(6) 0.1633(3) 0.1915(5) 0.027(2) Uani 1 1 d . . .
C32 C 0.8452(6) 0.1945(3) 0.2651(5) 0.0249(19) Uani 1 1 d . . .
C33 C 0.7537(7) 0.1622(3) 0.2920(5) 0.0253(19) Uani 1 1 d . . .
C34 C 0.6444(7) 0.1770(3) 0.2798(5) 0.028(2) Uani 1 1 d . . .
C35 C 0.6087(7) 0.2085(3) 0.2238(6) 0.036(2) Uani 1 1 d . . .
C36 C 0.5046(7) 0.2123(3) 0.2099(5) 0.032(2) Uani 1 1 d . . .
C37 C 0.4683(7) 0.1567(4) 0.3017(6) 0.036(2) Uani 1 1 d . . .
C38 C 0.5696(7) 0.1515(3) 0.3204(5) 0.035(2) Uani 1 1 d . . .
C39 C 0.9509(7) 0.1492(3) 0.1562(5) 0.027(2) Uani 1 1 d . . .
C40 C 0.9481(7) 0.1169(4) 0.0952(6) 0.036(2) Uani 1 1 d . . .
C41 C 1.0374(8) 0.1027(4) 0.0633(6) 0.045(3) Uani 1 1 d . . .
C42 C 1.1299(7) 0.1213(3) 0.0905(5) 0.034(2) Uani 1 1 d . . .
C43 C 1.0455(7) 0.1657(3) 0.1803(5) 0.028(2) Uani 1 1 d . . .
C44 C 0.8318(7) 0.2495(3) 0.2589(5) 0.0255(19) Uani 1 1 d . . .
C45 C 0.8572(7) 0.2748(3) 0.1937(5) 0.028(2) Uani 1 1 d . . .
C46 C 0.8347(7) 0.3243(3) 0.1901(6) 0.032(2) Uani 1 1 d . . .
C47 C 0.7702(7) 0.3249(3) 0.3092(5) 0.0278(19) Uani 1 1 d . . .
C48 C 0.7882(7) 0.2753(3) 0.3182(5) 0.029(2) Uani 1 1 d . . .
C49 C 0.4191(12) 0.1384(5) 0.5030(8) 0.077(4) Uani 1 1 d . . .
C50 C 0.4913(11) 0.1794(5) 0.5111(7) 0.064(3) Uani 1 1 d . . .
C51 C 0.5265(10) 0.2599(5) 0.4661(8) 0.062(3) Uani 1 1 d . . .
C52 C 0.4902(11) 0.2977(5) 0.4112(8) 0.073(4) Uani 1 1 d . . .
C53 C 0.7837(12) 0.0794(4) 0.5039(7) 0.059(3) Uani 1 1 d . . .
C54 C 0.8888(10) 0.0688(5) 0.5307(8) 0.069(4) Uani 1 1 d . . .
H1 H 0.8121 0.4937 0.1061 0.035 Uiso 1 1 calc R . .
H2 H 0.9615 0.5275 0.0583 0.042 Uiso 1 1 calc R . .
H3 H 1.1195 0.5019 0.1044 0.037 Uiso 1 1 calc R . .
H5 H 0.9728 0.4091 0.2429 0.033 Uiso 1 1 calc R . .
H6 H 1.2092 0.4251 0.1673 0.03 Uiso 1 1 calc R . .
H7 H 1.2908 0.4848 0.2329 0.029 Uiso 1 1 calc R . .
H8 H 1.2474 0.4338 0.3668 0.027 Uiso 1 1 calc R . .
H9 H 1.1117 0.398 0.3055 0.028 Uiso 1 1 calc R . .
H11 H 1.2415 0.3231 0.36 0.033 Uiso 1 1 calc R . .
H12 H 1.2835 0.2445 0.3286 0.033 Uiso 1 1 calc R . .
H13 H 1.1769 0.2633 0.1219 0.035 Uiso 1 1 calc R . .
H14 H 1.1416 0.3442 0.1462 0.038 Uiso 1 1 calc R . .
H16 H 1.058 0.4731 0.3486 0.037 Uiso 1 1 calc R . .
H17 H 0.9763 0.54 0.4042 0.045 Uiso 1 1 calc R . .
H18 H 1.0406 0.6185 0.3829 0.036 Uiso 1 1 calc R . .
H19 H 1.2695 0.5645 0.2653 0.031 Uiso 1 1 calc R . .
H21 H 1.3678 0.3664 0.2134 0.034 Uiso 1 1 calc R . .
H22 H 1.5417 0.3573 0.1997 0.036 Uiso 1 1 calc R . .
H23 H 1.597 0.4467 0.3672 0.04 Uiso 1 1 calc R . .
H24 H 1.426 0.4559 0.39 0.039 Uiso 1 1 calc R . .
H25 H 0.7306 0.0321 0.2325 0.029 Uiso 1 1 calc R . .
H26 H 0.9523 -0.033 0.3459 0.039 Uiso 1 1 calc R . .
H27 H 1.0406 0.0401 0.359 0.044 Uiso 1 1 calc R . .
H28 H 0.9661 0.1125 0.3118 0.04 Uiso 1 1 calc R . .
H30 H 0.7264 0.1129 0.2008 0.033 Uiso 1 1 calc R . .
H31 H 0.8055 0.1789 0.1521 0.032 Uiso 1 1 calc R . .
H32 H 0.9071 0.1873 0.2972 0.03 Uiso 1 1 calc R . .
H33 H 0.7657 0.1501 0.3446 0.03 Uiso 1 1 calc R . .
H35 H 0.6558 0.2274 0.1954 0.043 Uiso 1 1 calc R . .
H36 H 0.4822 0.235 0.1726 0.038 Uiso 1 1 calc R . .
H37 H 0.4194 0.1387 0.3297 0.044 Uiso 1 1 calc R . .
H38 H 0.5895 0.1307 0.361 0.041 Uiso 1 1 calc R . .
H40 H 0.8842 0.1051 0.0763 0.044 Uiso 1 1 calc R . .
H41 H 1.0367 0.0802 0.0226 0.054 Uiso 1 1 calc R . .
H42 H 1.192 0.1117 0.0671 0.04 Uiso 1 1 calc R . .
H43 H 1.0482 0.1878 0.2216 0.034 Uiso 1 1 calc R . .
H45 H 0.8891 0.2586 0.1528 0.034 Uiso 1 1 calc R . .
H46 H 0.8504 0.3415 0.145 0.038 Uiso 1 1 calc R . .
H47 H 0.7408 0.3423 0.3499 0.033 Uiso 1 1 calc R . .
H48 H 0.7711 0.2593 0.3639 0.035 Uiso 1 1 calc R . .
H49A H 0.3497 0.1493 0.5159 0.116 Uiso 1 1 calc R . .
H49B H 0.44 0.1118 0.537 0.116 Uiso 1 1 calc R . .
H49C H 0.4193 0.1266 0.4508 0.116 Uiso 1 1 calc R . .
H50A H 0.498 0.1887 0.5649 0.077 Uiso 1 1 calc R . .
H50B H 0.5599 0.1696 0.493 0.077 Uiso 1 1 calc R . .
H51A H 0.5946 0.2474 0.451 0.074 Uiso 1 1 calc R . .
H51B H 0.5335 0.2745 0.517 0.074 Uiso 1 1 calc R . .
H52A H 0.4802 0.2827 0.3615 0.11 Uiso 1 1 calc R . .
H52B H 0.5416 0.3238 0.4078 0.11 Uiso 1 1 calc R . .
H52C H 0.425 0.3114 0.4283 0.11 Uiso 1 1 calc R . .
H54A H 0.9372 0.0907 0.5056 0.104 Uiso 1 1 calc R . .
H54B H 0.9061 0.0348 0.519 0.104 Uiso 1 1 calc R . .
H54C H 0.8931 0.0739 0.5854 0.104 Uiso 1 1 calc R . .
N1 N 0.8780(5) 0.4484(2) 0.1792(4) 0.0235(16) Uani 1 1 d . . .
N2 N 1.2351(6) 0.2457(2) 0.2213(4) 0.0276(16) Uani 1 1 d . . .
N3 N 1.1609(6) 0.5992(2) 0.3238(4) 0.0295(17) Uani 1 1 d . . .
N4 N 1.5869(5) 0.4025(2) 0.2809(4) 0.0282(17) Uani 1 1 d . . .
N5 N 0.8346(5) -0.0075(2) 0.2874(4) 0.0288(17) Uani 1 1 d . . .
N6 N 0.4330(5) 0.1862(2) 0.2452(4) 0.0265(17) Uani 1 1 d . . .
N7 N 1.1341(5) 0.1523(3) 0.1484(4) 0.0288(17) Uani 1 1 d . . .
N8 N 0.7921(5) 0.3492(2) 0.2464(4) 0.0250(16) Uani 1 1 d . . .
N9 N 0.5585(8) 0.8645(4) 0.0517(5) 0.049(2) Uani 1 1 d . . .
N10 N 0.7744(7) 0.0243(3) 0.0290(5) 0.045(2) Uani 1 1 d . . .
N11 N 0.8656(7) 0.1979(3) 0.4974(5) 0.042(2) Uani 1 1 d . . .
N12 N 0.2021(8) 0.0687(3) 0.4418(5) 0.053(2) Uani 1 1 d . . .
N13 N 0.7037(9) 0.0884(5) 0.4848(8) 0.087(4) Uani 1 1 d . . .
O1 O 0.6825(5) 0.3999(2) 0.1203(4) 0.0361(15) Uani 1 1 d . . .
O2 O 0.7996(5) 0.4420(2) 0.3372(4) 0.0343(15) Uani 1 1 d . . .
O3 O 1.3259(5) 0.1964(2) 0.0875(4) 0.0397(16) Uani 1 1 d . . .
O4 O 1.2216(5) 0.1511(2) 0.3060(4) 0.0350(15) Uani 1 1 d . . .
O5 O 0.5026(8) 0.8357(4) 0.0163(7) 0.092(3) Uani 1 1 d . . .
O6 O 0.6488(6) 0.8691(3) 0.0352(5) 0.062(2) Uani 1 1 d . . .
O7 O 0.5247(8) 0.8878(4) 0.1061(5) 0.084(3) Uani 1 1 d . . .
O8 O 0.8155(10) -0.0129(4) 0.0122(7) 0.110(4) Uani 1 1 d . . .
O9 O 0.7851(7) 0.0615(3) -0.0119(4) 0.068(2) Uani 1 1 d . . .
O10 O 0.7251(8) 0.0278(3) 0.0885(5) 0.072(3) Uani 1 1 d . . .
O11 O 0.9132(6) 0.1735(3) 0.4494(5) 0.058(2) Uani 1 1 d . . .
O12 O 0.9076(6) 0.2088(3) 0.5582(5) 0.063(2) Uani 1 1 d . . .
O13 O 0.7771(7) 0.2121(3) 0.4838(5) 0.063(2) Uani 1 1 d . . .
O14 O 0.2354(7) 0.0609(3) 0.3783(4) 0.063(2) Uani 1 1 d . . .
O15 O 0.1434(9) 0.1047(4) 0.4509(5) 0.091(3) Uani 1 1 d . . .
O16 O 0.2148(10) 0.0409(3) 0.4947(5) 0.090(3) Uani 1 1 d . . .
O17 O 0.4537(6) 0.2208(3) 0.4673(4) 0.054(2) Uani 1 1 d . . .
O18 O 1.0921(6) 0.2097(3) 0.3832(4) 0.056(2) Uani 1 1 d . . .
O19 O 0.6178(6) 0.3077(2) 0.0915(4) 0.0454(18) Uani 1 1 d . . .
O20 O 0.2444(7) 0.2484(3) 0.4943(5) 0.066(2) Uani 1 1 d . . .
O21 O 0.2952(8) 0.8454(4) -0.0127(7) 0.101(4) Uani 1 1 d . . .
Zn1 Zn 0.73853(7) 0.42188(3) 0.23067(6) 0.0237(3) Uani 1 1 d . . .
Zn2 Zn 1.28079(8) 0.17263(3) 0.19664(6) 0.0249(3) Uani 1 1 d . . .

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
C1 0.032(5) 0.023(5) 0.033(5) 0.001(4) -0.002(4) 0.002(4)
C2 0.037(6) 0.025(5) 0.043(6) 0.007(4) -0.002(4) 0.003(4)
C3 0.035(5) 0.023(5) 0.036(5) 0.006(4) 0.003(4) -0.002(4)
C4 0.031(5) 0.014(4) 0.038(5) -0.001(4) 0.002(4) -0.001(4)
C5 0.029(5) 0.015(4) 0.039(5) 0.007(4) 0.006(4) -0.004(4)
C6 0.028(5) 0.015(4) 0.031(5) 0.001(3) 0.006(4) -0.004(4)
C7 0.029(5) 0.012(4) 0.032(5) 0.005(3) 0.004(4) -0.004(3)
C8 0.029(5) 0.016(4) 0.021(4) -0.002(3) -0.002(4) -0.002(4)
C9 0.028(5) 0.010(4) 0.030(5) -0.001(3) 0.003(4) -0.003(3)
C10 0.032(5) 0.017(4) 0.029(5) 0.000(4) -0.001(4) -0.002(4)
C11 0.049(6) 0.014(4) 0.020(4) -0.004(3) 0.002(4) 0.005(4)
C12 0.038(5) 0.015(4) 0.029(5) 0.003(3) 0.000(4) 0.001(4)
C13 0.038(5) 0.019(4) 0.032(5) -0.001(4) -0.006(4) -0.001(4)
C14 0.040(5) 0.022(5) 0.033(5) -0.007(4) -0.007(4) 0.005(4)
C15 0.032(5) 0.018(4) 0.032(5) 0.000(4) -0.008(4) 0.002(4)
C16 0.037(5) 0.018(4) 0.039(5) -0.006(4) 0.013(4) -0.011(4)
C17 0.038(6) 0.027(5) 0.047(6) 0.001(4) 0.013(5) 0.000(4)
C18 0.031(5) 0.020(4) 0.038(5) -0.008(4) 0.011(4) -0.001(4)
C19 0.030(5) 0.019(4) 0.028(5) -0.001(4) 0.008(4) -0.003(4)
C20 0.034(5) 0.018(4) 0.032(5) 0.006(4) 0.000(4) -0.005(4)
C21 0.034(5) 0.016(4) 0.036(5) -0.003(4) -0.002(4) -0.003(4)
C22 0.031(5) 0.012(4) 0.046(6) -0.001(4) 0.009(4) -0.007(4)
C23 0.032(5) 0.038(5) 0.030(5) -0.002(4) -0.002(4) 0.000(4)
C24 0.042(6) 0.021(5) 0.035(5) -0.002(4) 0.001(4) -0.006(4)
C25 0.028(5) 0.015(4) 0.029(5) -0.004(3) -0.003(4) 0.002(4)
C26 0.040(6) 0.014(4) 0.044(6) -0.001(4) -0.011(4) 0.001(4)
C27 0.028(5) 0.026(5) 0.056(6) 0.005(4) -0.008(4) 0.000(4)
C28 0.037(5) 0.013(4) 0.049(6) 0.008(4) -0.003(5) -0.006(4)
C29 0.035(5) 0.018(4) 0.030(5) -0.001(4) -0.007(4) -0.001(4)
C30 0.030(5) 0.017(4) 0.037(5) 0.001(4) -0.001(4) 0.004(4)
C31 0.026(5) 0.011(4) 0.044(5) 0.004(4) -0.004(4) 0.003(3)
C32 0.021(4) 0.019(4) 0.035(5) -0.002(4) 0.000(4) -0.001(4)
C33 0.043(5) 0.009(4) 0.024(4) 0.004(3) -0.003(4) -0.004(4)
C34 0.032(5) 0.019(4) 0.034(5) -0.006(4) 0.000(4) -0.001(4)
C35 0.041(6) 0.017(4) 0.049(6) 0.011(4) 0.000(5) -0.006(4)
C36 0.032(5) 0.016(4) 0.046(6) 0.008(4) -0.003(4) -0.002(4)
C37 0.032(5) 0.040(6) 0.038(6) 0.001(5) 0.015(4) -0.005(4)
C38 0.040(6) 0.027(5) 0.037(6) 0.008(4) 0.002(4) -0.004(4)
C39 0.035(5) 0.013(4) 0.034(5) 0.002(4) 0.002(4) 0.003(4)
C40 0.029(5) 0.038(6) 0.042(6) -0.012(5) -0.001(4) -0.005(4)
C41 0.051(7) 0.038(6) 0.047(6) -0.014(5) -0.002(5) 0.004(5)
C42 0.037(6) 0.027(5) 0.037(5) -0.009(4) 0.003(4) 0.009(4)
C43 0.029(5) 0.017(4) 0.038(5) 0.001(4) 0.000(4) 0.005(4)
C44 0.032(5) 0.011(4) 0.034(5) 0.004(4) 0.000(4) 0.000(4)
C45 0.031(5) 0.018(4) 0.037(5) -0.002(4) 0.009(4) 0.001(4)
C46 0.042(6) 0.009(4) 0.044(6) 0.001(4) 0.009(5) 0.002(4)
C47 0.043(5) 0.017(4) 0.023(5) -0.005(3) 0.003(4) -0.003(4)
C48 0.039(5) 0.020(4) 0.030(5) 0.001(4) 0.004(4) 0.000(4)
C49 0.120(12) 0.046(7) 0.065(9) 0.002(6) 0.030(8) -0.020(8)
C50 0.085(9) 0.064(8) 0.043(7) -0.002(6) 0.010(6) 0.012(7)
C51 0.055(8) 0.059(8) 0.071(9) 0.014(7) -0.011(6) -0.010(6)
C52 0.070(9) 0.062(9) 0.087(10) 0.011(8) -0.001(8) -0.012(7)
C53 0.083(10) 0.044(7) 0.049(7) 0.000(5) -0.004(7) -0.006(7)
C54 0.069(9) 0.071(9) 0.068(9) 0.009(7) -0.006(7) 0.006(7)
N1 0.022(4) 0.015(3) 0.033(4) 0.003(3) 0.003(3) 0.001(3)
N2 0.037(4) 0.014(3) 0.033(4) -0.002(3) 0.002(3) 0.001(3)
N3 0.030(4) 0.015(4) 0.044(5) -0.002(3) 0.001(4) 0.003(3)
N4 0.029(4) 0.020(4) 0.035(4) 0.004(3) 0.006(3) -0.003(3)
N5 0.028(4) 0.017(4) 0.041(5) 0.007(3) -0.002(3) 0.004(3)
N6 0.026(4) 0.020(4) 0.034(4) -0.001(3) 0.000(3) 0.005(3)
N7 0.017(4) 0.032(4) 0.037(4) -0.004(3) -0.001(3) -0.004(3)
N8 0.028(4) 0.012(3) 0.035(4) 0.000(3) 0.003(3) -0.003(3)
N9 0.052(6) 0.058(6) 0.038(5) -0.010(5) -0.005(5) -0.004(5)
N10 0.058(6) 0.044(5) 0.033(5) -0.005(4) -0.002(4) -0.002(5)
N11 0.040(5) 0.025(4) 0.062(6) -0.001(4) 0.006(5) 0.001(4)
N12 0.084(7) 0.046(6) 0.029(5) -0.001(4) -0.005(5) 0.006(5)
N13 0.056(7) 0.082(9) 0.123(11) 0.024(8) -0.026(7) -0.012(6)
O1 0.053(4) 0.022(3) 0.033(4) -0.002(3) -0.002(3) -0.002(3)
O2 0.038(4) 0.025(3) 0.041(4) -0.006(3) -0.002(3) -0.004(3)
O3 0.057(4) 0.029(3) 0.032(4) 0.004(3) 0.001(3) 0.002(3)
O4 0.046(4) 0.025(3) 0.034(3) 0.005(3) 0.011(3) 0.006(3)
O5 0.077(7) 0.087(7) 0.113(9) -0.042(7) -0.002(6) -0.023(6)
O6 0.042(5) 0.081(6) 0.061(5) 0.005(5) -0.005(4) -0.011(4)
O7 0.102(8) 0.080(7) 0.072(6) -0.033(5) 0.038(6) 0.008(6)
O8 0.144(11) 0.077(7) 0.111(9) -0.008(7) 0.023(8) 0.052(7)
O9 0.108(7) 0.061(5) 0.034(4) 0.020(4) -0.004(4) -0.027(5)
O10 0.111(7) 0.059(5) 0.046(5) 0.011(4) 0.027(5) 0.003(5)
O11 0.062(5) 0.055(5) 0.058(5) -0.020(4) 0.021(4) -0.003(4)
O12 0.067(5) 0.074(6) 0.048(5) -0.026(4) -0.015(4) 0.001(5)
O13 0.058(5) 0.063(5) 0.069(6) 0.013(4) 0.005(4) 0.010(4)
O14 0.072(6) 0.076(6) 0.040(5) -0.003(4) 0.007(4) 0.027(5)
O15 0.141(9) 0.067(6) 0.066(6) -0.004(5) 0.013(6) 0.050(7)
O16 0.188(11) 0.041(5) 0.042(5) 0.004(4) -0.006(6) 0.014(6)
O17 0.059(5) 0.047(5) 0.057(5) 0.008(4) -0.004(4) 0.004(4)
O18 0.072(5) 0.043(4) 0.055(5) -0.007(4) 0.026(4) 0.001(4)
O19 0.066(5) 0.026(3) 0.043(4) -0.002(3) -0.002(4) -0.008(3)
O20 0.071(6) 0.051(5) 0.074(6) 0.014(4) 0.003(5) -0.001(4)
O21 0.093(8) 0.063(6) 0.147(10) 0.026(6) -0.046(7) -0.021(6)
Zn1 0.0281(5) 0.0123(5) 0.0307(5) 0.0007(4) 0.0001(4) 0.0009(4)
Zn2 0.0284(6) 0.0133(5) 0.0331(6) 0.0004(4) 0.0032(4) 0.0013(4)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C2 C1 1.386(13) . ?
C2 C3 1.357(13) . ?
C4 C3 1.417(12) . ?
C5 C4 1.379(12) . ?
C6 C4 1.493(12) . ?
C6 C7 1.569(12) . ?
C6 C9 1.562(11) . ?
C7 C8 1.574(11) . ?
C8 C9 1.584(11) . ?
C10 C9 1.484(11) . ?
C11 C10 1.406(12) . ?
C11 C12 1.361(11) . ?
C12 N2 1.363(11) . ?
C13 N2 1.334(11) . ?
C14 C10 1.365(12) . ?
C14 C13 1.381(12) . ?
C15 C16 1.383(13) . ?
C15 C19 1.383(12) . ?
C15 C7 1.512(12) . ?
C16 C17 1.382(13) . ?
C18 C17 1.396(12) . ?
C20 C8 1.496(12) . ?
C21 C20 1.398(12) . ?
C22 C21 1.374(13) . ?
C22 N4 1.345(11) . ?
C23 C24 1.367(13) . ?
C23 N4 1.321(12) . ?
C24 C20 1.403(13) . ?
C25 N5 1.346(10) . ?
C26 C27 1.381(12) . ?
C26 N5 1.327(11) . ?
C28 C27 1.387(12) . ?
C29 C25 1.380(11) . ?
C29 C28 1.373(12) . ?
C29 C30 1.519(11) . ?
C30 C31 1.559(12) . ?
C30 C33 1.564(12) . ?
C32 C31 1.561(12) . ?
C32 C33 1.562(12) . ?
C32 C44 1.518(11) . ?
C34 C33 1.492(13) . ?
C34 C35 1.391(13) . ?
C34 C38 1.403(13) . ?
C36 C35 1.379(13) . ?
C38 C37 1.363(13) . ?
C39 C31 1.510(13) . ?
C39 C40 1.396(13) . ?
C41 C40 1.356(14) . ?
C41 C42 1.387(14) . ?
C42 N7 1.331(11) . ?
C43 C39 1.374(12) . ?
C43 N7 1.343(11) . ?
C45 C44 1.391(12) . ?
C45 C46 1.388(12) . ?
C46 N8 1.335(11) . ?
C47 C48 1.384(12) . ?
C47 N8 1.331(11) . ?
C48 C44 1.393(12) . ?
C49 C50 1.471(18) . ?
C51 C52 1.493(17) . ?
C53 C54 1.471(19) . ?
C53 N13 1.118(16) . ?
N1 C1 1.342(11) . ?
N1 C5 1.351(11) . ?
N2 Zn2 2.134(7) . ?
N3 C18 1.327(11) . ?
N3 C19 1.370(11) . ?
N3 Zn2 2.181(7) 2_755 ?
N4 Zn1 2.238(7) 1_655 ?
N5 Zn1 2.176(7) 2_645 ?
N6 C36 1.336(11) . ?
N6 C37 1.361(12) . ?
N6 Zn2 2.182(7) 1_455 ?
N7 Zn2 2.156(7) . ?
N8 Zn1 2.124(7) . ?
N9 O5 1.239(12) . ?
N9 O7 1.240(12) . ?
N10 O8 1.192(12) . ?
N10 O9 1.257(11) . ?
N11 O13 1.237(11) . ?
N12 O14 1.229(11) . ?
N12 O15 1.258(12) . ?
N12 O16 1.218(12) . ?
O1 Zn1 2.164(6) . ?
O2 Zn1 2.113(6) . ?
O3 Zn2 2.130(6) . ?
O4 Zn2 2.176(6) . ?
O6 N9 1.221(12) . ?
O10 N10 1.245(11) . ?
O11 N11 1.252(11) . ?
O12 N11 1.238(11) . ?
O17 C50 1.454(14) . ?
O17 C51 1.430(14) . ?
Zn1 N1 2.166(7) . ?
Zn1 N4 2.238(7) 1_455 ?
Zn1 N5 2.176(7) 2_655 ?
Zn2 N3 2.181(7) 2_745 ?
Zn2 N6 2.182(7) 1_655 ?

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
C1 N1 C5 117.1(7) . . ?
C1 N1 Zn1 122.1(6) . . ?
C2 C3 C4 120.2(9) . . ?
C3 C2 C1 119.3(8) . . ?
C3 C4 C6 119.9(8) . . ?
C4 C6 C7 119.8(7) . . ?
C4 C6 C9 121.1(7) . . ?
C5 C4 C3 116.1(8) . . ?
C5 C4 C6 124.0(8) . . ?
C5 N1 Zn1 120.6(5) . . ?
C6 C7 C8 89.1(6) . . ?
C6 C9 C8 89.0(6) . . ?
C7 C8 C9 88.7(6) . . ?
C9 C6 C7 89.7(6) . . ?
C10 C14 C13 119.9(9) . . ?
C10 C9 C6 120.8(7) . . ?
C10 C9 C8 120.6(7) . . ?
C11 C10 C9 119.3(7) . . ?
C11 C12 N2 123.3(8) . . ?
C12 C11 C10 119.6(8) . . ?
C12 N2 Zn2 120.1(5) . . ?
C13 N2 C12 116.1(7) . . ?
C13 N2 Zn2 123.7(6) . . ?
C14 C10 C11 117.1(8) . . ?
C14 C10 C9 123.6(8) . . ?
C15 C7 C6 116.9(7) . . ?
C15 C7 C8 115.2(7) . . ?
C16 C15 C19 117.2(8) . . ?
C16 C15 C7 124.6(7) . . ?
C16 C17 C18 118.4(9) . . ?
C17 C16 C15 120.4(8) . . ?
C18 N3 C19 117.3(7) . . ?
C18 N3 Zn2 122.0(6) . 2_755 ?
C19 C15 C7 118.2(8) . . ?
C19 N3 Zn2 120.5(6) . 2_755 ?
C20 C8 C7 110.9(7) . . ?
C20 C8 C9 120.6(7) . . ?
C21 C20 C24 114.6(8) . . ?
C21 C20 C8 126.9(8) . . ?
C22 C21 C20 121.0(8) . . ?
C22 N4 Zn1 118.6(6) . 1_655 ?
C23 C24 C20 120.3(9) . . ?
C23 N4 C22 116.1(8) . . ?
C23 N4 Zn1 119.3(6) . 1_655 ?
C24 C20 C8 118.4(8) . . ?
C25 C29 C30 118.1(8) . . ?
C25 N5 Zn1 121.7(6) . 2_645 ?
C26 C27 C28 118.9(8) . . ?
C26 N5 C25 117.5(7) . . ?
C26 N5 Zn1 120.8(5) . 2_645 ?
C28 C29 C25 118.5(8) . . ?
C28 C29 C30 123.2(7) . . ?
C29 C28 C27 118.8(8) . . ?
C29 C30 C31 119.1(7) . . ?
C29 C30 C33 115.1(7) . . ?
C30 C31 C32 88.2(7) . . ?
C31 C30 C33 89.1(6) . . ?
C31 C32 C33 89.1(6) . . ?
C32 C33 C30 88.0(6) . . ?
C34 C33 C30 110.9(7) . . ?
C34 C33 C32 122.0(7) . . ?
C35 C34 C33 125.5(8) . . ?
C35 C34 C38 116.5(8) . . ?
C36 C35 C34 119.6(8) . . ?
C36 N6 C37 115.5(7) . . ?
C36 N6 Zn2 122.7(6) . 1_455 ?
C37 C38 C34 119.9(9) . . ?
C37 N6 Zn2 119.1(6) . 1_455 ?
C38 C34 C33 117.2(8) . . ?
C39 C31 C30 118.7(7) . . ?
C39 C31 C32 122.1(7) . . ?
C40 C39 C31 117.9(8) . . ?
C40 C41 C42 119.7(9) . . ?
C41 C40 C39 119.3(9) . . ?
C42 N7 C43 118.1(8) . . ?
C42 N7 Zn2 119.9(6) . . ?
C43 C39 C31 124.5(8) . . ?
C43 C39 C40 117.7(8) . . ?
C43 N7 Zn2 121.6(6) . . ?
C44 C32 C31 119.2(7) . . ?
C44 C32 C33 119.8(7) . . ?
C45 C44 C32 121.7(8) . . ?
C45 C44 C48 118.5(7) . . ?
C46 C45 C44 118.2(8) . . ?
C46 N8 Zn1 121.2(6) . . ?
C47 C48 C44 118.7(8) . . ?
C47 N8 C46 117.8(7) . . ?
C47 N8 Zn1 120.3(6) . . ?
C48 C44 C32 119.7(8) . . ?
C51 O17 C50 111.8(9) . . ?
N1 C1 C2 122.7(8) . . ?
N1 C5 C4 124.7(8) . . ?
N1 Zn1 N4 173.7(2) . 1_455 ?
N1 Zn1 N5 90.4(3) . 2_655 ?
N2 C13 C14 123.8(8) . . ?
N2 Zn2 N3 175.4(3) . 2_745 ?
N2 Zn2 N6 90.8(3) . 1_655 ?
N2 Zn2 N7 94.4(3) . . ?
N2 Zn2 O4 88.2(2) . . ?
N3 C18 C17 122.9(8) . . ?
N3 C19 C15 123.7(8) . . ?
N3 Zn2 N6 84.6(3) 2_745 1_655 ?
N4 C22 C21 123.2(8) . . ?
N4 C23 C24 124.6(9) . . ?
N5 C25 C29 123.4(8) . . ?
N5 C26 C27 122.9(8) . . ?
N5 Zn1 N4 83.3(3) 2_655 1_455 ?
N6 C36 C35 124.4(8) . . ?
N6 C37 C38 123.9(8) . . ?
N7 C42 C41 121.9(9) . . ?
N7 C43 C39 123.3(8) . . ?
N7 Zn2 N3 90.2(3) . 2_745 ?
N7 Zn2 N6 174.8(3) . 1_655 ?
N7 Zn2 O4 87.8(3) . . ?
N8 C46 C45 123.5(9) . . ?
N8 C47 C48 123.3(8) . . ?
N8 Zn1 N1 95.4(3) . . ?
N8 Zn1 N4 90.9(3) . 1_455 ?
N8 Zn1 N5 173.1(3) . 2_655 ?
N8 Zn1 O1 88.0(3) . . ?
N13 C53 C54 178.2(16) . . ?
O1 Zn1 N1 89.3(3) . . ?
O1 Zn1 N4 90.3(3) . 1_455 ?
O1 Zn1 N5 88.3(3) . 2_655 ?
O2 Zn1 N1 88.9(3) . . ?
O2 Zn1 N4 91.7(3) . 1_455 ?
O2 Zn1 N5 93.4(3) . 2_655 ?
O2 Zn1 N8 90.4(3) . . ?
O2 Zn1 O1 177.5(2) . . ?
O3 Zn2 N2 88.9(3) . . ?
O3 Zn2 N3 91.7(3) . 2_745 ?
O3 Zn2 N6 92.7(3) . 1_655 ?
O3 Zn2 N7 88.3(3) . . ?
O3 Zn2 O4 175.0(3) . . ?
O4 Zn2 N3 91.5(3) . 2_745 ?
O4 Zn2 N6 91.4(3) . 1_655 ?
O5 N9 O7 120.5(11) . . ?
O6 N9 O5 120.3(10) . . ?
O6 N9 O7 119.1(10) . . ?
O8 N10 O10 120.9(10) . . ?
O8 N10 O9 119.7(11) . . ?
O10 N10 O9 119.3(9) . . ?
O12 N11 O11 120.2(9) . . ?
O13 N11 O11 120.1(10) . . ?
O13 N11 O12 119.7(9) . . ?
O14 N12 O15 118.4(9) . . ?
O16 N12 O14 123.4(10) . . ?
O16 N12 O15 117.8(10) . . ?
O17 C50 C49 109.4(11) . . ?
O17 C51 C52 108.8(10) . . ?

# END of CIF