# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_UBMOF-3
_database_code_depnum_ccdc_archive 'CCDC 1477423'
_audit_update_record             
;
2016-04-30 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_date             2016-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        UBMOF-3
_chemical_formula_moiety         '0.5(C202.01 H122.02 N14 O54 Zn12)'
_chemical_formula_sum            'C101 H61.01 N7 O27 Zn6'
_chemical_formula_weight         2196.79
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   51.107(13)
_cell_length_b                   9.448(3)
_cell_length_c                   18.492(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.189(7)
_cell_angle_gamma                90
_cell_volume                     8728(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.397
_cell_measurement_theta_min      0.815
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1220 before and 0.0600 after correction. The Ratio of minimum to maximum transmission is 0.6571. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_unetI/netI     0.1528
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27822
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         0.815
_diffrn_ambient_temperature      90.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus rotating anode'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5032
_reflns_number_total             8578
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.183
_refine_diff_density_min         -2.237
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         8578
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1054
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1865P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2852
_refine_ls_wR_factor_ref         0.3082
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C26 \\sim N2-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C18A) = Uiso(C19A) = Uiso(C20A) = Uiso(C21A) = Uiso(C22A) = Uiso(C23A)
Uiso(C18) = Uiso(C19) = Uiso(C23) = Uiso(C22) = Uiso(C21) = Uiso(C20)
Uiso(C15A) = Uiso(C14A) = Uiso(C13A) = Uiso(N1A) = Uiso(C17A) = Uiso(C16A)
Uiso(C15) = Uiso(C16) = Uiso(C17) = Uiso(N1) = Uiso(C13) = Uiso(C14)
Uanis(Zn1) = Uanis(Zn2)
Uanis(O1) = Uanis(C1) = Uanis(O2)
Uanis(C3) = Uanis(C4)
4. Others
 Sof(O7)=Sof(N2)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Fixed Sof: N1A(0.5) C17A(0.5) H17A(0.5) C16A(0.5) H16A(0.5) C15A(0.5)
 C14A(0.5) H14A(0.5) C13A(0.5) H13A(0.5) C15(0.5) C16(0.5) H16(0.5) C17(0.5)
 H17(0.5) N1(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C18(0.5) C19(0.5)
 C20(0.5) C21(0.5) C22(0.5) C23(0.5) C21A(0.5) C22A(0.5) C23A(0.5) C18A(0.5)
 C19A(0.5) C20A(0.5)
5.a Riding coordinates:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
5.b Aromatic/amide H refined with riding coordinates:
 C17A(H17A), C16A(H16A), C14A(H14A), C13A(H13A), C3(H3), C4(H4), C6(H6),
 C7(H7), C11(H11), C12(H12), C16(H16), C17(H17), C13(H13), C14(H14), C24(H24)
5.c Fitted hexagon refined as free rotating group:
 N1A(C17A,C16A,C15A,C14A,C13A), C15(C16,C17,N1,C13,C14), C18(C19,C20,C21,C22,
 C23), C21A(C22A,C23A,C18A,C19A,C20A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.18448(2) 0.20793(8) 0.46550(4) 0.0176(2) Uani 1 1 d . . . . .
Zn2 Zn 0.2500 0.2500 0.5000 0.0176(2) Uani 1 2 d S T P . .
O1 O 0.18502(11) 0.3281(5) 0.3809(3) 0.0302(8) Uani 1 1 d . . . . .
O2 O 0.22677(11) 0.3922(5) 0.4297(3) 0.0302(8) Uani 1 1 d . . . . .
O3 O 0.21773(10) 0.0977(5) 0.4697(3) 0.0238(12) Uani 1 1 d . . . . .
O4 O 0.19797(15) -0.0198(6) 0.5456(5) 0.070(2) Uani 1 1 d . . . . .
O5 O 0.26472(11) 0.1926(5) 0.4086(3) 0.0291(13) Uani 1 1 d . . . . .
O6 O 0.19038(12) 0.3270(6) 0.5554(3) 0.0408(15) Uani 1 1 d . . . . .
O7 O 0.1679(4) 0.0605(19) 0.3670(11) 0.152(7) Uiso 0.750(12) 1 d . . . A .
N1A N 0.1487(2) 0.1326(17) 0.4595(10) 0.082(3) Uiso 0.5 1 d . . . A 2
C17A C 0.1295(3) 0.1596(17) 0.3956(8) 0.082(3) Uiso 0.5 1 d G . . A 2
H17A H 0.1344 0.2070 0.3552 0.098 Uiso 0.5 1 calc R . . A 2
C16A C 0.1032(3) 0.1173(19) 0.3909(8) 0.082(3) Uiso 0.5 1 d G . . A 2
H16A H 0.0901 0.1357 0.3472 0.098 Uiso 0.5 1 calc R . . A 2
C15A C 0.0960(3) 0.0479(18) 0.4501(10) 0.082(3) Uiso 0.5 1 d G . . A 2
C14A C 0.1151(3) 0.0209(17) 0.5140(9) 0.082(3) Uiso 0.5 1 d G . . A 2
H14A H 0.1102 -0.0265 0.5545 0.098 Uiso 0.5 1 calc R . . A 2
C13A C 0.1415(3) 0.0632(18) 0.5187(8) 0.082(3) Uiso 0.5 1 d G . . A 2
H13A H 0.1546 0.0448 0.5624 0.098 Uiso 0.5 1 calc R . . A 2
N2 N 0.1733(3) -0.0353(17) 0.2480(10) 0.093(5) Uiso 0.750(12) 1 d D . . A .
C1 C 0.20682(17) 0.3871(8) 0.3800(4) 0.0302(8) Uani 1 1 d . . . . .
C2 C 0.20779(16) 0.4601(8) 0.3062(4) 0.0327(19) Uani 1 1 d . . . . .
C3 C 0.18576(17) 0.4739(12) 0.2500(5) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.1691 0.4377 0.2566 0.063 Uiso 1 1 calc R . . . .
C4 C 0.18698(17) 0.5382(12) 0.1844(5) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.1711 0.5494 0.1475 0.063 Uiso 1 1 calc R . . . .
C5 C 0.21095(15) 0.5869(8) 0.1712(4) 0.0280(18) Uani 1 1 d . . . . .
C6 C 0.23362(16) 0.5725(9) 0.2280(4) 0.0317(19) Uani 1 1 d . . . . .
H6 H 0.2503 0.6063 0.2201 0.038 Uiso 1 1 calc R . . . .
C7 C 0.23273(16) 0.5099(8) 0.2963(4) 0.0274(18) Uani 1 1 d . . . . .
H7 H 0.2484 0.5015 0.3343 0.033 Uiso 1 1 calc R . . . .
C8 C 0.21281(14) 0.6553(8) 0.1008(4) 0.0242(16) Uani 1 1 d . . . . .
C9 C 0.21500(17) -0.0124(7) 0.5085(6) 0.042(2) Uani 1 1 d . . . . .
C10 C 0.23368(16) -0.1364(7) 0.5040(5) 0.0292(19) Uani 1 1 d . . . . .
C11 C 0.24841(16) -0.1393(7) 0.4493(4) 0.0267(18) Uani 1 1 d . . . . .
H11 H 0.2472 -0.0641 0.4147 0.032 Uiso 1 1 calc R . . . .
C12 C 0.23516(18) -0.2476(7) 0.5540(5) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.2247 -0.2450 0.5907 0.043 Uiso 1 1 calc R . . . .
C15 C 0.0935(3) 0.143(2) 0.4890(11) 0.085(3) Uiso 0.5 1 d . . . A 1
C16 C 0.0982(3) 0.1965(19) 0.4230(9) 0.085(3) Uiso 0.5 1 d G . . A 1
H16 H 0.0836 0.2186 0.3836 0.102 Uiso 0.5 1 calc R . . A 1
C17 C 0.1243(4) 0.2180(17) 0.4145(8) 0.085(3) Uiso 0.5 1 d G . . A 1
H17 H 0.1275 0.2549 0.3694 0.102 Uiso 0.5 1 calc R . . A 1
N1 N 0.1457(3) 0.1857(18) 0.4721(11) 0.085(3) Uiso 0.5 1 d G . . A 1
C13 C 0.1410(3) 0.1317(19) 0.5382(9) 0.085(3) Uiso 0.5 1 d G . . A 1
H13 H 0.1557 0.1096 0.5775 0.102 Uiso 0.5 1 calc R . . A 1
C14 C 0.1149(4) 0.1102(19) 0.5466(8) 0.085(3) Uiso 0.5 1 d G . . A 1
H14 H 0.1117 0.0733 0.5917 0.102 Uiso 0.5 1 calc R . . A 1
C18 C 0.0647(5) 0.103(4) 0.506(2) 0.167(8) Uiso 0.5 1 d . . . A 1
C19 C 0.0601(6) 0.008(3) 0.5591(18) 0.167(8) Uiso 0.5 1 d G . . A 1
C20 C 0.0348(8) -0.003(3) 0.5747(15) 0.167(8) Uiso 0.5 1 d G . . A 1
C21 C 0.0139(5) 0.080(4) 0.537(2) 0.167(8) Uiso 0.5 1 d G . . A 1
C22 C 0.0185(6) 0.175(3) 0.4833(19) 0.167(8) Uiso 0.5 1 d G . . A 1
C23 C 0.0438(8) 0.186(3) 0.4676(16) 0.167(8) Uiso 0.5 1 d G . . A 1
C21A C 0.0150(4) -0.028(3) 0.4789(16) 0.129(5) Uiso 0.5 1 d . . . A 2
C22A C 0.0198(5) 0.069(3) 0.4267(14) 0.129(5) Uiso 0.5 1 d G . . A 2
C23A C 0.0460(6) 0.097(2) 0.4206(13) 0.129(5) Uiso 0.5 1 d G . . A 2
C18A C 0.0672(4) 0.029(3) 0.4667(16) 0.129(5) Uiso 0.5 1 d G . . A 2
C19A C 0.0624(5) -0.068(3) 0.5188(14) 0.129(5) Uiso 0.5 1 d G . . A 2
C20A C 0.0363(6) -0.097(2) 0.5249(13) 0.129(5) Uiso 0.5 1 d G . . A 2
C24 C 0.1765(6) 0.056(4) 0.307(2) 0.179(13) Uiso 0.750(12) 1 d . . . . .
H24 H 0.1876 0.1346 0.3016 0.215 Uiso 0.750(12) 1 calc R . . A .
C25 C 0.1459(6) -0.093(4) 0.2403(19) 0.218(16) Uiso 0.750(12) 1 d D . . . .
H25A H 0.1459 -0.1661 0.2778 0.327 Uiso 0.750(12) 1 d R . . A .
H25B H 0.1398 -0.1341 0.1909 0.327 Uiso 0.750(12) 1 d R . . . .
H25C H 0.1337 -0.0163 0.2473 0.327 Uiso 0.750(12) 1 d R . . . .
C26 C 0.1788(8) 0.064(4) 0.193(2) 0.27(2) Uiso 0.750(12) 1 d D . . . .
H26A H 0.1896 0.0168 0.1623 0.407 Uiso 0.750(12) 1 d R . . A .
H26B H 0.1888 0.1453 0.2182 0.407 Uiso 0.750(12) 1 d R . . . .
H26C H 0.1620 0.0972 0.1620 0.407 Uiso 0.750(12) 1 d R . . . .


_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 1.937(5) . ?
Zn1 O3 1.980(5) . ?
Zn1 O6 1.977(6) . ?
Zn1 O7 2.307(19) . ?
Zn1 N1A 1.944(12) . ?
Zn1 N1 2.021(12) . ?
Zn2 O2 2.063(5) . ?
Zn2 O2 2.063(5) 7_556 ?
Zn2 O3 2.171(5) 7_556 ?
Zn2 O3 2.171(5) . ?
Zn2 O5 2.062(5) 7_556 ?
Zn2 O5 2.062(5) . ?
O1 C1 1.249(9) . ?
O2 C1 1.220(9) . ?
O3 C9 1.288(9) . ?
O4 C9 1.218(9) . ?
O5 C8 1.248(9) 4_545 ?
O6 C8 1.281(9) 6_566 ?
O7 C24 1.28(3) . ?
N1A C17A 1.3900 . ?
N1A C13A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C15A C14A 1.3900 . ?
C15A C18A 1.57(2) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
N2 C24 1.37(3) . ?
N2 C25 1.48(3) . ?
N2 C26 1.45(3) . ?
C1 C2 1.539(10) . ?
C2 C3 1.369(12) . ?
C2 C7 1.407(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(10) . ?
C5 C6 1.397(11) . ?
C5 C8 1.473(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(10) . ?
C7 H7 0.9500 . ?
C8 O5 1.248(9) 4 ?
C8 O6 1.281(9) 6_565 ?
C9 C10 1.525(10) . ?
C10 C11 1.382(10) . ?
C10 C12 1.390(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(11) 7_546 ?
C12 C11 1.368(11) 7_546 ?
C12 H12 0.9500 . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C15 C18 1.61(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 N1 1.3900 . ?
N1 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C21A C21A 1.94(4) 5_556 ?
C21A C22A 1.3900 . ?
C21A C20A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9801 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9799 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 100.4(2) . . ?
O1 Zn1 O6 108.6(2) . . ?
O1 Zn1 O7 77.4(5) . . ?
O1 Zn1 N1A 110.0(6) . . ?
O1 Zn1 N1 106.9(6) . . ?
O3 Zn1 O7 83.3(5) . . ?
O3 Zn1 N1 141.9(5) . . ?
O6 Zn1 O3 106.8(2) . . ?
O6 Zn1 O7 166.6(5) . . ?
O6 Zn1 N1 89.2(5) . . ?
N1A Zn1 O3 126.8(5) . . ?
N1A Zn1 O6 103.4(5) . . ?
N1A Zn1 O7 63.2(7) . . ?
N1 Zn1 O7 77.5(7) . . ?
O2 Zn2 O2 180.0 . 7_556 ?
O2 Zn2 O3 92.1(2) 7_556 . ?
O2 Zn2 O3 87.9(2) . . ?
O2 Zn2 O3 87.9(2) 7_556 7_556 ?
O2 Zn2 O3 92.1(2) . 7_556 ?
O3 Zn2 O3 180.0 . 7_556 ?
O5 Zn2 O2 94.8(2) 7_556 . ?
O5 Zn2 O2 94.8(2) . 7_556 ?
O5 Zn2 O2 85.2(2) . . ?
O5 Zn2 O2 85.2(2) 7_556 7_556 ?
O5 Zn2 O3 90.2(2) 7_556 7_556 ?
O5 Zn2 O3 90.2(2) . . ?
O5 Zn2 O3 89.8(2) . 7_556 ?
O5 Zn2 O3 89.8(2) 7_556 . ?
O5 Zn2 O5 180.0 7_556 . ?
C1 O1 Zn1 115.9(5) . . ?
C1 O2 Zn2 136.6(5) . . ?
Zn1 O3 Zn2 105.1(2) . . ?
C9 O3 Zn1 104.7(5) . . ?
C9 O3 Zn2 123.8(6) . . ?
C8 O5 Zn2 134.0(5) 4_545 . ?
C8 O6 Zn1 125.6(5) 6_566 . ?
C24 O7 Zn1 125(2) . . ?
C17A N1A Zn1 117.8(10) . . ?
C17A N1A C13A 120.0 . . ?
C13A N1A Zn1 122.0(10) . . ?
N1A C17A H17A 120.0 . . ?
C16A C17A N1A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A C18A 128.3(16) . . ?
C14A C15A C18A 109.5(16) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
N1A C13A H13A 120.0 . . ?
C14A C13A N1A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C24 N2 C25 105(2) . . ?
C24 N2 C26 98(2) . . ?
C26 N2 C25 119(2) . . ?
O1 C1 C2 114.0(7) . . ?
O2 C1 O1 127.9(7) . . ?
O2 C1 C2 118.1(7) . . ?
C3 C2 C1 122.8(7) . . ?
C3 C2 C7 119.4(7) . . ?
C7 C2 C1 117.7(7) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(8) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(8) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.4(7) . . ?
C4 C5 C8 122.0(7) . . ?
C6 C5 C8 120.6(7) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.6(7) . . ?
C7 C6 H6 118.7 . . ?
C2 C7 H7 121.3 . . ?
C6 C7 C2 117.4(7) . . ?
C6 C7 H7 121.3 . . ?
O5 C8 O6 126.4(7) 4 6_565 ?
O5 C8 C5 118.7(7) 4 . ?
O6 C8 C5 114.9(6) 6_565 . ?
O3 C9 C10 116.6(7) . . ?
O4 C9 O3 122.3(7) . . ?
O4 C9 C10 121.1(7) . . ?
C11 C10 C9 119.9(7) . . ?
C11 C10 C12 120.6(7) . . ?
C12 C10 C9 119.4(7) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(7) 7_546 . ?
C12 C11 H11 120.6 7_546 . ?
C10 C12 H12 119.7 . . ?
C11 C12 C10 120.5(7) 7_546 . ?
C11 C12 H12 119.7 7_546 . ?
C16 C15 C14 120.0 . . ?
C16 C15 C18 125.8(19) . . ?
C14 C15 C18 114.0(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
N1 C17 C16 120.0 . . ?
N1 C17 H17 120.0 . . ?
C17 N1 Zn1 123.6(10) . . ?
C17 N1 C13 120.0 . . ?
C13 N1 Zn1 116.4(10) . . ?
N1 C13 H13 120.0 . . ?
N1 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C19 C18 C15 125(3) . . ?
C19 C18 C23 120.0 . . ?
C23 C18 C15 114(3) . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22A C21A C21A 112(3) . 5_556 ?
C22A C21A C20A 120.0 . . ?
C20A C21A C21A 118(3) . 5_556 ?
C21A C22A C23A 120.0 . . ?
C18A C23A C22A 120.0 . . ?
C23A C18A C15A 118(2) . . ?
C23A C18A C19A 120.0 . . ?
C19A C18A C15A 121(2) . . ?
C20A C19A C18A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
O7 C24 N2 135(3) . . ?
O7 C24 H24 112.6 . . ?
N2 C24 H24 112.6 . . ?
N2 C25 H25A 109.3 . . ?
N2 C25 H25B 109.9 . . ?
N2 C25 H25C 109.3 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.0 . . ?
N2 C26 H26B 109.4 . . ?
N2 C26 H26C 110.0 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Zn1 O1 C1 O2 -9.7(11) . . . . ?
Zn1 O1 C1 C2 170.0(5) . . . . ?
Zn1 O3 C9 O4 -14.3(12) . . . . ?
Zn1 O3 C9 C10 163.7(7) . . . . ?
Zn1 O7 C24 N2 166(2) . . . . ?
Zn1 N1A C17A C16A -175.1(11) . . . . ?
Zn1 N1A C13A C14A 174.9(12) . . . . ?
Zn1 N1 C13 C14 -178.6(11) . . . . ?
Zn2 O2 C1 O1 50.0(13) . . . . ?
Zn2 O2 C1 C2 -129.7(6) . . . . ?
Zn2 O3 C9 O4 105.7(10) . . . . ?
Zn2 O3 C9 C10 -76.3(9) . . . . ?
O1 C1 C2 C3 7.5(12) . . . . ?
O1 C1 C2 C7 -170.3(7) . . . . ?
O2 C1 C2 C3 -172.8(9) . . . . ?
O2 C1 C2 C7 9.4(11) . . . . ?
O3 C9 C10 C11 -13.1(12) . . . . ?
O3 C9 C10 C12 168.6(8) . . . . ?
O4 C9 C10 C11 165.0(9) . . . . ?
O4 C9 C10 C12 -13.3(14) . . . . ?
N1A C17A C16A C15A 0.0 . . . . ?
C17A N1A C13A C14A 0.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C17A C16A C15A C18A 161.2(19) . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C16A C15A C18A C23A -5(2) . . . . ?
C16A C15A C18A C19A 165.9(13) . . . . ?
C15A C14A C13A N1A 0.0 . . . . ?
C15A C18A C19A C20A -171(2) . . . . ?
C14A C15A C18A C23A 157.5(12) . . . . ?
C14A C15A C18A C19A -31.3(19) . . . . ?
C13A N1A C17A C16A 0.0 . . . . ?
C1 C2 C3 C4 -179.5(10) . . . . ?
C1 C2 C7 C6 178.1(7) . . . . ?
C2 C3 C4 C5 2.7(18) . . . . ?
C3 C2 C7 C6 0.2(12) . . . . ?
C3 C4 C5 C6 -2.1(15) . . . . ?
C3 C4 C5 C8 179.5(10) . . . . ?
C4 C5 C6 C7 0.6(13) . . . . ?
C4 C5 C8 O5 -177.5(8) . . . 4 ?
C4 C5 C8 O6 3.9(12) . . . 6_565 ?
C5 C6 C7 C2 0.3(12) . . . . ?
C6 C5 C8 O5 4.1(12) . . . 4 ?
C6 C5 C8 O6 -174.5(7) . . . 6_565 ?
C7 C2 C3 C4 -1.7(16) . . . . ?
C8 C5 C6 C7 179.1(7) . . . . ?
C9 C10 C11 C12 -179.4(8) . . . 7_546 ?
C9 C10 C12 C11 179.4(8) . . . 7_546 ?
C11 C10 C12 C11 1.1(14) . . . 7_546 ?
C12 C10 C11 C12 -1.1(14) . . . 7_546 ?
C15 C16 C17 N1 0.0 . . . . ?
C15 C18 C19 C20 171(3) . . . . ?
C15 C18 C23 C22 -172(2) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C16 C15 C18 C19 157.0(16) . . . . ?
C16 C15 C18 C23 -31(2) . . . . ?
C16 C17 N1 Zn1 178.5(12) . . . . ?
C16 C17 N1 C13 0.0 . . . . ?
C17 N1 C13 C14 0.0 . . . . ?
N1 C13 C14 C15 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C18 C19 -19(3) . . . . ?
C14 C15 C18 C23 152.6(14) . . . . ?
C18 C15 C16 C17 -176(2) . . . . ?
C18 C15 C14 C13 176.5(18) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C21A C21A C22A C23A 144(2) 5_556 . . . ?
C21A C21A C20A C19A -142(2) 5_556 . . . ?
C21A C22A C23A C18A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C22A C23A C18A C15A 171(2) . . . . ?
C22A C23A C18A C19A 0.0 . . . . ?
C23A C18A C19A C20A 0.0 . . . . ?
C18A C15A C14A C13A -164.4(16) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C25 N2 C24 O7 33(5) . . . . ?
C26 N2 C24 O7 156(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.030 -0.348 2074.0 731.4 ?
2 0.500 0.025 -0.118 2074.0 731.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UBMOF-3a
_database_code_depnum_ccdc_archive 'CCDC 1477424'
_audit_update_record             
;
2016-04-30 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_date             2016-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C224 H96 N8 O48 S8 Zn12)'
_chemical_formula_sum            'C112 H48 N4 O24 S4 Zn6'
_chemical_formula_weight         2354.00
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   39.751(4)
_cell_length_b                   9.7399(11)
_cell_length_c                   18.388(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.374(4)
_cell_angle_gamma                90
_cell_volume                     7117.1(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.454
_cell_measurement_theta_min      2.050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1263 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.7470.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      90.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus rotating anode'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5051
_reflns_number_total             7293
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.987
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1315P)²+20.3652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2305
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S1-C26 \\sim S1-C28 \\sim S1A-C26A \\sim S1A-C28A
 with sigma of 0.02
 C26-C25 \\sim C28-C27 \\sim C26A-C25A \\sim C28A-C27A
 with sigma of 0.02
 C27-C25 \\sim C27A-C25A
 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) S1A(0.5) C24(0.5) C24A(0.5) C25(0.5) C25A(0.5) C26(0.5)
 C26A(0.5) C27(0.5) C27A(0.5) C28(0.5) C28A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C16(H16), C17(H17), C23(H23), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.32852(2) 0.28966(6) 0.49912(3) 0.0209(2) Uani 1 1 d . . . . .
Zn2 Zn 0.2500 0.2500 0.5000 0.0145(2) Uani 1 2 d S T P . .
S1 S 0.4705(4) 0.6801(18) 0.2031(10) 0.258(7) Uiso 0.5 1 d D . . A 1
S1A S 0.4731(5) 0.6948(18) 0.8043(11) 0.269(8) Uiso 0.5 1 d D . . . .
O1 O 0.33007(11) 0.1899(4) 0.5913(2) 0.0290(9) Uani 1 1 d . . . . .
O2 O 0.27851(10) 0.1182(4) 0.56281(19) 0.0259(9) Uani 1 1 d . . . . .
O3 O 0.28820(9) 0.4075(3) 0.51153(18) 0.0220(8) Uani 1 1 d . . . . .
O4 O 0.30744(14) 0.5096(4) 0.4130(2) 0.0478(13) Uani 1 1 d . . . . .
O5 O 0.32658(10) 0.1770(4) 0.41321(19) 0.0274(9) Uani 1 1 d . . . . .
O6 O 0.26996(11) 0.1854(4) 0.40333(19) 0.0281(9) Uani 1 1 d . . . . .
N1 N 0.37163(15) 0.3936(6) 0.5002(3) 0.0442(15) Uani 1 1 d . . . . .
C1 C 0.30318(15) 0.1279(6) 0.6052(3) 0.0257(13) Uani 1 1 d . . . . .
C2 C 0.30205(14) 0.0542(6) 0.6764(3) 0.0264(13) Uani 1 1 d . . . . .
C3 C 0.27194(17) 0.0027(6) 0.6989(3) 0.0325(14) Uani 1 1 d . . . . .
H3 H 0.2521 0.0127 0.6694 0.039 Uiso 1 1 calc R . . . .
C4 C 0.27084(16) -0.0649(7) 0.7661(3) 0.0319(14) Uani 1 1 d . . . . .
H4 H 0.2501 -0.1010 0.7820 0.038 Uiso 1 1 calc R . . . .
C5 C 0.33101(17) 0.0376(8) 0.7191(3) 0.0439(18) Uani 1 1 d . . . . .
H5 H 0.3517 0.0726 0.7022 0.053 Uiso 1 1 calc R . . . .
C6 C 0.33056(17) -0.0285(8) 0.7857(4) 0.0451(18) Uani 1 1 d . . . . .
H6 H 0.3506 -0.0388 0.8145 0.054 Uiso 1 1 calc R . . . .
C7 C 0.28949(17) 0.5116(6) 0.4667(3) 0.0329(15) Uani 1 1 d . . . . .
C8 C 0.26834(16) 0.6331(5) 0.4854(3) 0.0268(13) Uani 1 1 d . . . . .
C9 C 0.25149(18) 0.6418(6) 0.5479(3) 0.0344(16) Uani 1 1 d . . . . .
H9 H 0.2526 0.5675 0.5814 0.041 Uiso 1 1 calc R . . . .
C10 C 0.26735(18) 0.7438(6) 0.4356(3) 0.0320(15) Uani 1 1 d . . . . .
H10 H 0.2794 0.7395 0.3917 0.038 Uiso 1 1 calc R . . . .
C11 C 0.29815(15) 0.1514(5) 0.3819(3) 0.0239(12) Uani 1 1 d . . . . .
C12 C 0.29967(15) 0.0801(6) 0.3098(3) 0.0273(13) Uani 1 1 d . . . . .
C13 C 0.3855(3) 0.4382(12) 0.4396(4) 0.100(4) Uani 1 1 d . . . . .
H13 H 0.3775 0.4014 0.3945 0.120 Uiso 1 1 calc R . . . .
C14 C 0.4103(3) 0.5325(15) 0.4383(6) 0.127(6) Uani 1 1 d . . . . .
H14 H 0.4194 0.5579 0.3930 0.153 Uiso 1 1 calc R . . . .
C15 C 0.4224(3) 0.5915(13) 0.4991(5) 0.090(4) Uani 1 1 d . . . . .
C16 C 0.4120(3) 0.5311(16) 0.5623(5) 0.136(7) Uani 1 1 d . . . . .
H16 H 0.4234 0.5505 0.6072 0.164 Uiso 1 1 calc R . . . .
C17 C 0.3854(3) 0.4430(13) 0.5603(5) 0.108(5) Uani 1 1 d . . . . .
H17 H 0.3761 0.4157 0.6052 0.130 Uiso 1 1 calc R . . . .
C18 C 0.4467(3) 0.7025(13) 0.5013(5) 0.088(4) Uani 1 1 d . . . . .
C23 C 0.4576(3) 0.7692(11) 0.5672(6) 0.085(3) Uani 1 1 d . . . . .
H23 H 0.4498 0.7360 0.6123 0.102 Uiso 1 1 calc R . . . .
C22 C 0.4795(3) 0.8821(13) 0.5672(7) 0.100(4) Uani 1 1 d . . . . .
C21 C 0.4901(3) 0.9404(12) 0.4998(6) 0.090(4) Uani 1 1 d . . . . .
C20 C 0.4800(3) 0.8729(12) 0.4369(7) 0.093(4) Uani 1 1 d . . . . .
C19 C 0.4581(3) 0.7632(13) 0.4364(7) 0.098(4) Uani 1 1 d . . . . .
H19 H 0.4504 0.7272 0.3910 0.118 Uiso 1 1 calc R . . . .
C24 C 0.4898(5) 0.943(2) 0.3721(11) 0.070(5) Uiso 0.5 1 d . . . . .
C24A C 0.4908(5) 0.947(2) 0.6285(11) 0.073(5) Uiso 0.5 1 d . . . . .
C25 C 0.4776(6) 0.875(3) 0.2958(15) 0.108(8) Uiso 0.5 1 d D . . A 1
C25A C 0.4779(7) 0.890(3) 0.7014(16) 0.114(9) Uiso 0.5 1 d D . . . .
C26 C 0.4929(7) 0.749(3) 0.2814(13) 0.117(9) Uiso 0.5 1 d D . . A 1
C26A C 0.4926(10) 0.768(4) 0.7239(18) 0.194(19) Uiso 0.5 1 d D . . . .
C27 C 0.4507(9) 0.919(4) 0.242(2) 0.194(17) Uiso 0.5 1 d D . . A 1
C27A C 0.4507(12) 0.929(5) 0.752(3) 0.26(3) Uiso 0.5 1 d D . . . .
C28 C 0.4412(4) 0.8218(18) 0.1880(10) 0.063(5) Uiso 0.5 1 d D . . A 1
C28A C 0.4434(5) 0.840(2) 0.8110(11) 0.076(5) Uiso 0.5 1 d D . . . .


_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 Zn2 3.1455(7) . ?
Zn1 O1 1.954(4) . ?
Zn1 O3 1.989(4) . ?
Zn1 O5 1.924(4) . ?
Zn1 N1 1.990(5) . ?
Zn2 Zn1 3.1456(7) 7_556 ?
Zn2 O2 2.051(4) 7_556 ?
Zn2 O2 2.050(4) . ?
Zn2 O3 2.165(4) 7_556 ?
Zn2 O3 2.165(4) . ?
Zn2 O6 2.062(4) . ?
Zn2 O6 2.062(4) 7_556 ?
S1 C26 1.62(3) 2_655 ?
S1 C26 1.81(2) . ?
S1 C28 1.823(18) . ?
S1A C26A 1.63(4) 2_656 ?
S1A C26A 1.83(2) . ?
S1A C28A 1.850(18) . ?
O1 C1 1.259(7) . ?
O2 C1 1.242(7) . ?
O3 C7 1.308(7) . ?
O4 C7 1.232(7) . ?
O5 C11 1.280(7) . ?
O6 C11 1.241(7) . ?
N1 C13 1.329(9) . ?
N1 C17 1.312(10) . ?
C1 C2 1.494(7) . ?
C2 C3 1.370(8) . ?
C2 C5 1.387(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(8) . ?
C4 H4 0.9500 . ?
C4 C12 1.391(8) 6_556 ?
C5 H5 0.9500 . ?
C5 C6 1.385(8) . ?
C6 H6 0.9500 . ?
C6 C12 1.408(9) 6_556 ?
C7 C8 1.496(8) . ?
C8 C9 1.347(8) . ?
C8 C10 1.415(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(9) 7_566 ?
C10 C9 1.380(9) 7_566 ?
C10 H10 0.9500 . ?
C11 C12 1.500(7) . ?
C12 C4 1.391(8) 6 ?
C12 C6 1.408(9) 6 ?
C13 H13 0.9500 . ?
C13 C14 1.347(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.336(13) . ?
C15 C16 1.374(14) . ?
C15 C18 1.452(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(12) . ?
C17 H17 0.9500 . ?
C18 C23 1.433(14) . ?
C18 C19 1.416(14) . ?
C23 H23 0.9500 . ?
C23 C22 1.401(13) . ?
C22 C21 1.435(16) . ?
C22 C24A 1.36(2) . ?
C21 C21 1.403(19) 5_676 ?
C21 C20 1.381(15) . ?
C20 C19 1.377(14) . ?
C20 C24 1.44(2) . ?
C19 H19 0.9500 . ?
C24 C24A 1.32(3) 5_676 ?
C24 C25 1.62(3) . ?
C24A C24 1.32(3) 5_676 ?
C24A C25A 1.55(3) . ?
C25 C26 1.39(2) . ?
C25 C27 1.50(4) . ?
C25A C26A 1.38(3) . ?
C25A C27A 1.50(4) . ?
C26 S1 1.62(3) 2_655 ?
C26 C26 1.30(5) 2_655 ?
C26A S1A 1.63(4) 2_656 ?
C26A C26A 1.12(8) 2_656 ?
C27 C27A 1.49(6) 6_575 ?
C27 C28 1.42(3) . ?
C27A C27 1.49(6) 6_576 ?
C27A C28A 1.42(3) . ?

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 Zn2 86.85(13) . . ?
O1 Zn1 O3 101.31(16) . . ?
O1 Zn1 N1 103.6(2) . . ?
O3 Zn1 Zn2 42.92(10) . . ?
O3 Zn1 N1 113.7(2) . . ?
O5 Zn1 Zn2 85.06(12) . . ?
O5 Zn1 O1 115.38(17) . . ?
O5 Zn1 O3 114.01(16) . . ?
O5 Zn1 N1 108.4(2) . . ?
N1 Zn1 Zn2 156.45(19) . . ?
Zn1 Zn2 Zn1 180.0 . 7_556 ?
O2 Zn2 Zn1 62.92(11) 7_556 7_556 ?
O2 Zn2 Zn1 117.08(11) 7_556 . ?
O2 Zn2 Zn1 117.08(11) . 7_556 ?
O2 Zn2 Zn1 62.92(11) . . ?
O2 Zn2 O2 180.0(2) . 7_556 ?
O2 Zn2 O3 89.33(14) . 7_556 ?
O2 Zn2 O3 89.33(14) 7_556 . ?
O2 Zn2 O3 90.67(14) . . ?
O2 Zn2 O3 90.67(14) 7_556 7_556 ?
O2 Zn2 O6 94.34(15) 7_556 7_556 ?
O2 Zn2 O6 85.66(15) . 7_556 ?
O2 Zn2 O6 94.34(15) . . ?
O2 Zn2 O6 85.66(15) 7_556 . ?
O3 Zn2 Zn1 141.28(10) 7_556 . ?
O3 Zn2 Zn1 38.72(10) 7_556 7_556 ?
O3 Zn2 Zn1 141.28(10) . 7_556 ?
O3 Zn2 Zn1 38.72(10) . . ?
O3 Zn2 O3 180.00(14) . 7_556 ?
O6 Zn2 Zn1 68.32(12) . . ?
O6 Zn2 Zn1 111.67(12) 7_556 . ?
O6 Zn2 Zn1 68.33(12) 7_556 7_556 ?
O6 Zn2 Zn1 111.68(12) . 7_556 ?
O6 Zn2 O3 90.97(15) 7_556 7_556 ?
O6 Zn2 O3 89.03(15) 7_556 . ?
O6 Zn2 O3 89.03(15) . 7_556 ?
O6 Zn2 O3 90.97(15) . . ?
O6 Zn2 O6 180.0 . 7_556 ?
C26 S1 C26 44.1(18) 2_655 . ?
C26 S1 C28 106.2(15) 2_655 . ?
C26 S1 C28 98.1(14) . . ?
C26A S1A C26A 37(3) 2_656 . ?
C26A S1A C28A 92.3(16) . . ?
C26A S1A C28A 103.2(17) 2_656 . ?
C1 O1 Zn1 113.9(4) . . ?
C1 O2 Zn2 136.3(4) . . ?
Zn1 O3 Zn2 98.36(14) . . ?
C7 O3 Zn1 109.3(4) . . ?
C7 O3 Zn2 121.7(4) . . ?
C11 O5 Zn1 119.8(4) . . ?
C11 O6 Zn2 136.3(4) . . ?
C13 N1 Zn1 122.2(5) . . ?
C17 N1 Zn1 122.4(5) . . ?
C17 N1 C13 114.5(7) . . ?
O1 C1 C2 116.8(5) . . ?
O2 C1 O1 124.8(5) . . ?
O2 C1 C2 118.3(5) . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 C5 120.4(5) . . ?
C5 C2 C1 120.6(5) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(6) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.5 . . ?
C12 C4 C3 121.1(6) 6_556 . ?
C12 C4 H4 119.5 6_556 . ?
C2 C5 H5 119.1 . . ?
C6 C5 C2 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C12 118.3(6) . 6_556 ?
C12 C6 H6 120.9 6_556 . ?
O3 C7 C8 115.9(5) . . ?
O4 C7 O3 121.6(6) . . ?
O4 C7 C8 122.4(5) . . ?
C9 C8 C7 122.7(5) . . ?
C9 C8 C10 119.8(5) . . ?
C10 C8 C7 117.5(5) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(5) . 7_566 ?
C10 C9 H9 119.3 7_566 . ?
C8 C10 H10 120.6 . . ?
C9 C10 C8 118.7(5) 7_566 . ?
C9 C10 H10 120.6 7_566 . ?
O5 C11 C12 115.7(5) . . ?
O6 C11 O5 126.8(5) . . ?
O6 C11 C12 117.4(5) . . ?
C4 C12 C6 119.5(5) 6 6 ?
C4 C12 C11 120.7(5) 6 . ?
C6 C12 C11 119.8(5) 6 . ?
N1 C13 H13 118.1 . . ?
N1 C13 C14 123.7(8) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(9) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 114.5(9) . . ?
C14 C15 C18 124.7(9) . . ?
C16 C15 C18 120.5(9) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
N1 C17 C16 124.1(8) . . ?
N1 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C23 C18 C15 123.3(9) . . ?
C19 C18 C15 121.0(9) . . ?
C19 C18 C23 115.3(9) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 C18 122.0(11) . . ?
C22 C23 H23 119.0 . . ?
C23 C22 C21 120.4(11) . . ?
C24A C22 C23 123.8(14) . . ?
C24A C22 C21 115.7(12) . . ?
C21 C21 C22 119.9(13) 5_676 . ?
C20 C21 C22 116.7(9) . . ?
C20 C21 C21 123.4(13) . 5_676 ?
C21 C20 C24 112.8(11) . . ?
C19 C20 C21 123.1(11) . . ?
C19 C20 C24 123.2(13) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.2(11) . . ?
C20 C19 H19 118.9 . . ?
C20 C24 C25 116.1(17) . . ?
C24A C24 C20 124.3(18) 5_676 . ?
C24A C24 C25 119.5(19) 5_676 . ?
C22 C24A C25A 116.4(19) . . ?
C24 C24A C22 123.5(19) 5_676 . ?
C24 C24A C25A 120(2) 5_676 . ?
C26 C25 C24 114(2) . . ?
C26 C25 C27 116(3) . . ?
C27 C25 C24 130(2) . . ?
C26A C25A C24A 115(2) . . ?
C26A C25A C27A 110(3) . . ?
C27A C25A C24A 135(2) . . ?
S1 C26 S1 114.1(18) 2_655 . ?
C25 C26 S1 136(2) . 2_655 ?
C25 C26 S1 106(2) . . ?
C26 C26 S1 60.3(18) 2_655 . ?
C26 C26 S1 76(2) 2_655 2_655 ?
C26 C26 C25 111.7(18) 2_655 . ?
S1A C26A S1A 117(2) 2_656 . ?
C25A C26A S1A 129(3) . 2_656 ?
C25A C26A S1A 113(3) . . ?
C26A C26A S1A 81(3) 2_656 2_656 ?
C26A C26A S1A 62(3) 2_656 . ?
C26A C26A C25A 118(2) 2_656 . ?
C27A C27 C25 102(3) 6_575 . ?
C28 C27 C25 116(3) . . ?
C28 C27 C27A 138(4) . 6_575 ?
C27 C27A C25A 100(3) 6_576 . ?
C28A C27A C25A 119(3) . . ?
C28A C27A C27 134(5) . 6_576 ?
C27 C28 S1 104(2) . . ?
C27A C28A S1A 106(2) . . ?

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
Zn1 O1 C1 O2 6.3(7) . . . . ?
Zn1 O1 C1 C2 -177.5(4) . . . . ?
Zn1 O3 C7 O4 19.2(8) . . . . ?
Zn1 O3 C7 C8 -159.9(4) . . . . ?
Zn1 O5 C11 O6 -4.6(8) . . . . ?
Zn1 O5 C11 C12 171.5(4) . . . . ?
Zn1 N1 C13 C14 165.2(12) . . . . ?
Zn1 N1 C17 C16 -170.1(12) . . . . ?
Zn2 O2 C1 O1 -49.6(9) . . . . ?
Zn2 O2 C1 C2 134.2(5) . . . . ?
Zn2 O3 C7 O4 -94.2(7) . . . . ?
Zn2 O3 C7 C8 86.7(6) . . . . ?
Zn2 O6 C11 O5 -17.7(9) . . . . ?
Zn2 O6 C11 C12 166.3(4) . . . . ?
O1 C1 C2 C3 170.4(6) . . . . ?
O1 C1 C2 C5 -9.9(9) . . . . ?
O2 C1 C2 C3 -13.1(8) . . . . ?
O2 C1 C2 C5 166.7(6) . . . . ?
O3 C7 C8 C9 6.3(9) . . . . ?
O3 C7 C8 C10 -175.8(6) . . . . ?
O4 C7 C8 C9 -172.8(6) . . . . ?
O4 C7 C8 C10 5.1(10) . . . . ?
O5 C11 C12 C4 -170.7(5) . . . 6 ?
O5 C11 C12 C6 9.1(8) . . . 6 ?
O6 C11 C12 C4 5.8(8) . . . 6 ?
O6 C11 C12 C6 -174.4(6) . . . 6 ?
N1 C13 C14 C15 -2(3) . . . . ?
C1 C2 C3 C4 -179.3(6) . . . . ?
C1 C2 C5 C6 179.1(7) . . . . ?
C2 C3 C4 C12 0.0(10) . . . 6_556 ?
C2 C5 C6 C12 0.3(12) . . . 6_556 ?
C3 C2 C5 C6 -1.1(11) . . . . ?
C5 C2 C3 C4 1.0(10) . . . . ?
C7 C8 C9 C10 178.8(6) . . . 7_566 ?
C7 C8 C10 C9 -178.9(6) . . . 7_566 ?
C9 C8 C10 C9 -1.0(10) . . . 7_566 ?
C10 C8 C9 C10 1.0(11) . . . 7_566 ?
C13 N1 C17 C16 -1(2) . . . . ?
C13 C14 C15 C16 11(2) . . . . ?
C13 C14 C15 C18 -174.1(14) . . . . ?
C14 C15 C16 C17 -16(2) . . . . ?
C14 C15 C18 C23 176.0(15) . . . . ?
C14 C15 C18 C19 4(2) . . . . ?
C15 C16 C17 N1 11(3) . . . . ?
C15 C18 C23 C22 -175.7(13) . . . . ?
C15 C18 C19 C20 176.8(13) . . . . ?
C16 C15 C18 C23 -10(2) . . . . ?
C16 C15 C18 C19 178.5(14) . . . . ?
C17 N1 C13 C14 -3.9(19) . . . . ?
C18 C15 C16 C17 169.5(14) . . . . ?
C18 C23 C22 C21 4(2) . . . . ?
C18 C23 C22 C24A -179.1(15) . . . . ?
C23 C18 C19 C20 4(2) . . . . ?
C23 C22 C21 C21 175.2(15) . . . 5_676 ?
C23 C22 C21 C20 -5(2) . . . . ?
C23 C22 C24A C24 -176.9(17) . . . 5_676 ?
C23 C22 C24A C25A 0(3) . . . . ?
C22 C21 C20 C19 7(2) . . . . ?
C22 C21 C20 C24 176.2(14) . . . . ?
C22 C24A C25A C26A 75(3) . . . . ?
C22 C24A C25A C27A -98(5) . . . . ?
C21 C22 C24A C24 0(3) . . . 5_676 ?
C21 C22 C24A C25A 176.6(17) . . . . ?
C21 C21 C20 C19 -174.0(16) 5_676 . . . ?
C21 C21 C20 C24 -4(2) 5_676 . . . ?
C21 C20 C19 C18 -6(2) . . . . ?
C21 C20 C24 C24A 6(3) . . . 5_676 ?
C21 C20 C24 C25 -177.4(16) . . . . ?
C20 C24 C25 C26 -68(3) . . . . ?
C20 C24 C25 C27 106(3) . . . . ?
C19 C18 C23 C22 -3.4(19) . . . . ?
C19 C20 C24 C24A 176.0(18) . . . 5_676 ?
C19 C20 C24 C25 -8(2) . . . . ?
C24 C20 C19 C18 -174.8(14) . . . . ?
C24 C24A C25A C26A -108(3) 5_676 . . . ?
C24 C24A C25A C27A 78(5) 5_676 . . . ?
C24 C25 C26 S1 -34(4) . . . 2_655 ?
C24 C25 C26 S1 170.6(16) . . . . ?
C24 C25 C26 C26 -126(3) . . . 2_655 ?
C24 C25 C27 C27A 30(5) . . . 6_575 ?
C24 C25 C27 C28 -167(2) . . . . ?
C24A C22 C21 C21 -2(2) . . . 5_676 ?
C24A C22 C21 C20 177.5(14) . . . . ?
C24A C24 C25 C26 109(3) 5_676 . . . ?
C24A C24 C25 C27 -77(4) 5_676 . . . ?
C24A C25A C26A S1A 16(5) . . . 2_656 ?
C24A C25A C26A S1A -173(2) . . . . ?
C24A C25A C26A C26A 117(5) . . . 2_656 ?
C24A C25A C27A C27 -33(6) . . . 6_576 ?
C24A C25A C27A C28A 172(3) . . . . ?
C25 C27 C28 S1 -5(4) . . . . ?
C25A C27A C28A S1A 1(5) . . . . ?
C26 S1 C26 S1 -55(2) 2_655 . . 2_655 ?
C26 S1 C26 C25 106.4(18) 2_655 . . . ?
C26 S1 C28 C27 2(2) . . . . ?
C26 S1 C28 C27 -42(3) 2_655 . . . ?
C26 C25 C27 C27A -156(3) . . . 6_575 ?
C26 C25 C27 C28 7(5) . . . . ?
C26A S1A C26A S1A 62(3) 2_656 . . 2_656 ?
C26A S1A C26A C25A -110(3) 2_656 . . . ?
C26A S1A C28A C27A 0(3) . . . . ?
C26A S1A C28A C27A 36(3) 2_656 . . . ?
C26A C25A C27A C27 154(3) . . . 6_576 ?
C26A C25A C27A C28A -2(6) . . . . ?
C27 C25 C26 S1 -4(4) . . . . ?
C27 C25 C26 S1 151(3) . . . 2_655 ?
C27 C25 C26 C26 59(4) . . . 2_655 ?
C27 C27A C28A S1A -144(5) 6_576 . . . ?
C27A C25A C26A S1A -169(4) . . . 2_656 ?
C27A C25A C26A S1A 2(5) . . . . ?
C27A C25A C26A C26A -68(6) . . . 2_656 ?
C27A C27 C28 S1 149(5) 6_575 . . . ?
C28 S1 C26 S1 -160.3(18) . . . 2_655 ?
C28 S1 C26 C25 1(2) . . . . ?
C28 S1 C26 C26 -105.0(16) . . . 2_655 ?
C28A S1A C26A S1A 171(3) . . . 2_656 ?
C28A S1A C26A C25A -1(3) . . . . ?
C28A S1A C26A C26A 109(2) . . . 2_656 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.226 -0.580 1319.6 249.2 ?
2 0.500 0.880 -0.441 1319.6 249.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
