# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1042265'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_audit_creation_date             2014-11-21
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H31 N3 O11 Zn2'
_chemical_formula_sum            'C31 H31 N3 O11 Zn2'
_chemical_formula_weight         752.33
_chemical_absolute_configuration ad
_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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   18.416(5)
_cell_length_b                   10.154(3)
_cell_length_c                   27.010(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5051(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6756
_reflns_number_total             8783
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.676(17)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8783
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0984P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1584
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C16(H16), C10(H10), C11(H11), C13(H13), C4(H4), C14(H14),
 C8(H8), C29(H29), C23(H23), C6(H6), C26(H26)
2.b Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C24(H24a,H24b,H24c), C28(H28a,H28b,H28c), C31(H31a,H31b,
 H31c), C27(H27a,H27b,H27c), C30(H30a,H30b,H30c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn2 Zn 0.82834(3) 0.68796(6) -0.03248(2) 0.02610(17) Uani 1 d . . .
Zn1 Zn 0.68785(3) 0.99096(6) 0.56630(3) 0.02975(18) Uani 1 d . . .
O4 O 0.5870(2) 1.0778(4) 0.56578(18) 0.0432(10) Uani 1 d . . .
O2 O 0.6978(3) 1.0812(5) 0.63517(17) 0.0490(13) Uani 1 d . . .
O7 O 0.5694(2) 1.1885(4) 0.49415(17) 0.0412(11) Uani 1 d . . .
O9 O 0.7649(2) 0.6554(4) 0.02915(15) 0.0291(9) Uani 1 d . . .
O6 O 0.6688(2) 1.0211(4) 0.42999(17) 0.0365(11) Uani 1 d . . .
O1 O 0.6394(3) 0.8139(4) 0.59676(17) 0.0473(12) Uani 1 d . . .
O11 O 0.8411(3) 0.8181(4) -0.08967(17) 0.0375(11) Uani 1 d . . .
O8 O 0.6796(3) 0.4112(4) 0.48237(16) 0.0389(12) Uani 1 d . . .
O3 O 0.7881(3) 0.8968(5) 0.57767(19) 0.0515(13) Uani 1 d . . .
C18 C 0.5748(3) 0.7564(6) 0.0248(2) 0.0299(13) Uani 1 d . . .
H18 H 0.5680 0.7589 -0.0093 0.036 Uiso 1 calc . . R
O5 O 0.6774(3) 0.8933(4) 0.49809(16) 0.0389(12) Uani 1 d . . .
O10 O 0.6974(2) 0.7084(4) -0.03483(19) 0.0437(11) Uani 1 d . . .
C20 C 0.5295(3) 0.7864(6) 0.1079(2) 0.0281(13) Uani 1 d . . .
H20 H 0.4932 0.8137 0.1296 0.034 Uiso 1 calc . . R
C16 C 0.6489(3) 0.7008(6) 0.0964(2) 0.0321(15) Uani 1 d . . .
H16 H 0.6924 0.6674 0.1087 0.039 Uiso 1 calc . . R
C10 C 0.6596(3) 0.6103(6) 0.2529(2) 0.0354(15) Uani 1 d . . .
H10 H 0.6898 0.5438 0.2645 0.042 Uiso 1 calc . . R
C12 C 0.6059(3) 0.7188(6) 0.1827(2) 0.0343(15) Uani 1 d . . .
C22 C 0.5512(3) 1.1492(6) 0.5385(2) 0.0285(13) Uani 1 d . . .
C11 C 0.6429(4) 0.6178(6) 0.2014(2) 0.0365(15) Uani 1 d . . .
H11 H 0.6582 0.5506 0.1804 0.044 Uiso 1 calc . . R
C15 C 0.5952(3) 0.7358(6) 0.1279(2) 0.0288(13) Uani 1 d . . .
C13 C 0.5775(3) 0.8162(6) 0.2157(2) 0.0324(14) Uani 1 d . . .
H13 H 0.5515 0.8879 0.2038 0.039 Uiso 1 calc . . R
C17 C 0.6388(3) 0.7152(6) 0.0443(2) 0.0255(13) Uani 1 d . . .
C9 C 0.6319(4) 0.6988(6) 0.2846(2) 0.0350(15) Uani 1 d . . .
C4 C 0.6690(3) 0.6649(7) 0.4420(2) 0.0330(15) Uani 1 d . . .
H4 H 0.6787 0.6577 0.4757 0.040 Uiso 1 calc . . R
C2 C 0.6706(3) 0.9108(6) 0.4531(2) 0.0293(14) Uani 1 d . . .
C5 C 0.6609(3) 0.5498(6) 0.4131(2) 0.0308(14) Uani 1 d . . .
C14 C 0.5899(4) 0.8010(6) 0.2660(2) 0.0351(15) Uani 1 d . . .
H14 H 0.5694 0.8611 0.2879 0.042 Uiso 1 calc . . R
C8 C 0.6506(3) 0.8005(6) 0.3689(2) 0.0286(13) Uani 1 d . . .
H8 H 0.6462 0.8833 0.3545 0.034 Uiso 1 calc . . R
C21 C 0.7044(4) 0.6879(6) 0.0105(2) 0.0296(13) Uani 1 d . . .
C7 C 0.6456(3) 0.6864(6) 0.3401(2) 0.0327(14) Uani 1 d . . .
C3 C 0.6625(3) 0.7877(5) 0.4207(2) 0.0289(14) Uani 1 d . . .
C29 C 0.6634(5) 1.0711(11) 0.6733(4) 0.068(3) Uani 1 d . . .
H29 H 0.6400 0.9909 0.6781 0.082 Uiso 1 calc . . R
N1 N 0.8377(4) 0.6993(7) 0.5885(3) 0.067(2) Uani 1 d . . .
C23 C 0.7911(5) 0.7739(7) 0.5696(3) 0.0558(19) Uani 1 d . . .
H23 H 0.7567 0.7370 0.5486 0.067 Uiso 1 calc . . R
C19 C 0.5176(3) 0.7964(5) 0.0579(2) 0.0313(14) Uani 1 d . . .
C6 C 0.6520(3) 0.5638(6) 0.3627(2) 0.0314(14) Uani 1 d . . .
H6 H 0.6502 0.4886 0.3431 0.038 Uiso 1 calc . . R
N3 N 0.6551(4) 1.1565(10) 0.7080(3) 0.084(3) Uani 1 d . . .
C1 C 0.6683(4) 0.4199(7) 0.4362(3) 0.0377(16) Uani 1 d . . .
C25 C 0.8421(7) 0.5516(9) 0.5729(5) 0.120(4) Uani 1 d . . .
H25A H 0.8074 0.5347 0.5471 0.180 Uiso 1 calc . . GR
H25B H 0.8315 0.4969 0.6009 0.180 Uiso 1 calc . . GR
H25C H 0.8901 0.5324 0.5610 0.180 Uiso 1 calc . . GR
C24 C 0.8906(7) 0.7331(11) 0.6234(7) 0.133(6) Uani 1 d . . .
H24A H 0.9352 0.7539 0.6067 0.200 Uiso 1 calc . . GR
H24B H 0.8983 0.6604 0.6454 0.200 Uiso 1 calc . . GR
H24C H 0.8746 0.8083 0.6419 0.200 Uiso 1 calc . . GR
N2 N 0.5796(4) 0.6278(7) 0.5726(3) 0.0688(19) Uani 1 d . . .
C26 C 0.5911(4) 0.7586(7) 0.5728(3) 0.0460(17) Uani 1 d . . .
H26 H 0.5606 0.8109 0.5537 0.055 Uiso 1 calc . . R
C28 C 0.5191(8) 0.5711(11) 0.5436(4) 0.126(5) Uani 1 d . . .
H28A H 0.4900 0.5162 0.5646 0.189 Uiso 1 calc . . GR
H28B H 0.5383 0.5194 0.5169 0.189 Uiso 1 calc . . GR
H28C H 0.4897 0.6409 0.5304 0.189 Uiso 1 calc . . GR
C31 C 0.6884(9) 1.2941(12) 0.6968(6) 0.137(6) Uani 1 d . . .
H31A H 0.7227 1.2866 0.6702 0.205 Uiso 1 calc . . GR
H31B H 0.7125 1.3267 0.7258 0.205 Uiso 1 calc . . GR
H31C H 0.6504 1.3541 0.6875 0.205 Uiso 1 calc . . GR
C27 C 0.6252(7) 0.5309(11) 0.5984(4) 0.097(4) Uani 1 d . . .
H27A H 0.6534 0.4827 0.5746 0.146 Uiso 1 calc . . GR
H27B H 0.5948 0.4710 0.6165 0.146 Uiso 1 calc . . GR
H27C H 0.6571 0.5756 0.6209 0.146 Uiso 1 calc . . GR
C30 C 0.6191(7) 1.137(3) 0.7518(4) 0.208(11) Uani 1 d . . .
H30A H 0.5897 1.0590 0.7493 0.312 Uiso 1 calc . . GR
H30B H 0.5888 1.2113 0.7587 0.312 Uiso 1 calc . . GR
H30C H 0.6538 1.1260 0.7780 0.312 Uiso 1 calc . . GR


_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
Zn2 O7 2.016(4) 3_644 ?
Zn2 O9 2.061(4) . ?
Zn2 O6 1.975(4) 3_644 ?
Zn2 O11 2.046(4) . ?
Zn2 O8 2.306(5) 3_654 ?
Zn2 O10 2.422(4) . ?
Zn2 C21 2.560(7) . ?
Zn2 C1 2.503(7) 3_654 ?
Zn1 O4 2.055(4) . ?
Zn1 O2 2.082(5) . ?
Zn1 O9 2.134(4) 3_655 ?
Zn1 O1 2.170(5) . ?
Zn1 O3 2.101(5) . ?
Zn1 O5 2.101(4) . ?
O4 C22 1.226(7) . ?
O2 C29 1.213(10) . ?
O7 Zn2 2.016(4) 3_655 ?
O7 C22 1.307(7) . ?
O9 Zn1 2.134(4) 3_644 ?
O9 C21 1.266(7) . ?
O6 Zn2 1.975(4) 3_655 ?
O6 C2 1.282(8) . ?
O1 C26 1.234(8) . ?
O11 C1 1.259(8) 3_654 ?
O8 Zn2 2.306(5) 3_645 ?
O8 C1 1.268(8) . ?
O3 C23 1.268(8) . ?
C18 C17 1.356(8) . ?
C18 C19 1.440(8) . ?
O5 C2 1.235(7) . ?
O10 C21 1.248(8) . ?
C20 C15 1.422(8) . ?
C20 C19 1.372(8) . ?
C16 C15 1.352(8) . ?
C16 C17 1.428(8) . ?
C10 C11 1.426(8) . ?
C10 C9 1.342(9) . ?
C12 C11 1.331(9) . ?
C12 C15 1.502(8) . ?
C12 C13 1.432(9) . ?
C22 C19 1.479(8) 2_675 ?
C13 C14 1.384(9) . ?
C17 C21 1.540(9) . ?
C9 C14 1.389(9) . ?
C9 C7 1.525(9) . ?
C4 C5 1.414(9) . ?
C4 C3 1.378(9) . ?
C2 C3 1.533(8) . ?
C5 C6 1.377(9) . ?
C5 C1 1.466(9) . ?
C8 C7 1.399(9) . ?
C8 C3 1.422(8) . ?
C7 C6 1.391(8) . ?
C29 N3 1.287(13) . ?
N1 C23 1.252(10) . ?
N1 C25 1.560(12) . ?
N1 C24 1.398(15) . ?
C19 C22 1.479(8) 2_674 ?
N3 C31 1.556(15) . ?
N3 C30 1.369(14) . ?
C1 Zn2 2.503(7) 3_645 ?
C1 O11 1.259(8) 3_645 ?
N2 C26 1.345(10) . ?
N2 C28 1.478(12) . ?
N2 C27 1.470(12) . ?

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
O7 Zn2 O9 104.00(17) 3_644 . ?
O7 Zn2 O11 99.24(18) 3_644 . ?
O7 Zn2 O8 89.68(18) 3_644 3_654 ?
O7 Zn2 O10 159.97(18) 3_644 . ?
O7 Zn2 C21 132.1(2) 3_644 . ?
O7 Zn2 C1 95.5(2) 3_644 3_654 ?
O9 Zn2 O8 88.92(15) . 3_654 ?
O9 Zn2 O10 57.99(16) . . ?
O9 Zn2 C21 29.34(17) . . ?
O9 Zn2 C1 116.0(2) . 3_654 ?
O6 Zn2 O7 99.23(19) 3_644 3_644 ?
O6 Zn2 O9 106.98(17) 3_644 . ?
O6 Zn2 O11 99.43(19) 3_644 . ?
O6 Zn2 O8 159.08(17) 3_644 3_654 ?
O6 Zn2 O10 94.97(17) 3_644 . ?
O6 Zn2 C21 104.85(19) 3_644 . ?
O6 Zn2 C1 129.3(2) 3_644 3_654 ?
O11 Zn2 O9 141.10(17) . . ?
O11 Zn2 O8 60.25(16) . 3_654 ?
O11 Zn2 O10 92.24(17) . . ?
O11 Zn2 C21 116.37(19) . . ?
O11 Zn2 C1 30.0(2) . 3_654 ?
O8 Zn2 O10 81.80(16) 3_654 . ?
O8 Zn2 C21 82.22(17) 3_654 . ?
O8 Zn2 C1 30.22(19) 3_654 3_654 ?
O10 Zn2 C21 28.84(18) . . ?
O10 Zn2 C1 86.29(19) . 3_654 ?
C1 Zn2 C21 100.1(2) 3_654 . ?
O4 Zn1 O2 84.0(2) . . ?
O4 Zn1 O9 91.70(16) . 3_655 ?
O4 Zn1 O1 89.23(19) . . ?
O4 Zn1 O3 171.7(2) . . ?
O4 Zn1 O5 96.5(2) . . ?
O2 Zn1 O9 92.28(19) . 3_655 ?
O2 Zn1 O1 93.6(2) . . ?
O2 Zn1 O3 89.6(2) . . ?
O2 Zn1 O5 177.9(2) . . ?
O9 Zn1 O1 174.14(18) 3_655 . ?
O3 Zn1 O9 93.81(17) . 3_655 ?
O3 Zn1 O1 85.9(2) . . ?
O3 Zn1 O5 89.65(19) . . ?
O5 Zn1 O9 89.67(16) . 3_655 ?
O5 Zn1 O1 84.47(18) . . ?
C22 O4 Zn1 138.0(4) . . ?
C29 O2 Zn1 132.5(6) . . ?
C22 O7 Zn2 124.5(4) . 3_655 ?
Zn2 O9 Zn1 105.90(17) . 3_644 ?
C21 O9 Zn2 97.8(4) . . ?
C21 O9 Zn1 138.6(4) . 3_644 ?
C2 O6 Zn2 119.9(4) . 3_655 ?
C26 O1 Zn1 118.4(4) . . ?
C1 O11 Zn2 95.5(4) 3_654 . ?
C1 O8 Zn2 83.5(4) . 3_645 ?
C23 O3 Zn1 117.5(5) . . ?
C17 C18 C19 118.9(5) . . ?
C2 O5 Zn1 143.6(5) . . ?
C21 O10 Zn2 81.7(4) . . ?
C19 C20 C15 122.4(5) . . ?
C15 C16 C17 119.9(6) . . ?
C9 C10 C11 120.4(6) . . ?
C11 C12 C15 122.0(6) . . ?
C11 C12 C13 118.8(6) . . ?
C13 C12 C15 119.2(5) . . ?
O4 C22 O7 126.4(5) . . ?
O4 C22 C19 118.0(5) . 2_675 ?
O7 C22 C19 115.5(5) . 2_675 ?
C12 C11 C10 121.4(6) . . ?
C20 C15 C12 121.8(5) . . ?
C16 C15 C20 118.6(5) . . ?
C16 C15 C12 119.6(5) . . ?
C14 C13 C12 118.3(5) . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 C21 120.5(5) . . ?
C16 C17 C21 117.6(6) . . ?
C10 C9 C14 118.7(6) . . ?
C10 C9 C7 120.7(6) . . ?
C14 C9 C7 120.6(6) . . ?
C3 C4 C5 120.5(6) . . ?
O6 C2 C3 115.6(5) . . ?
O5 C2 O6 127.4(6) . . ?
O5 C2 C3 117.0(6) . . ?
C4 C5 C1 119.9(6) . . ?
C6 C5 C4 118.2(6) . . ?
C6 C5 C1 121.7(6) . . ?
C13 C14 C9 122.0(6) . . ?
C7 C8 C3 118.8(5) . . ?
O9 C21 Zn2 52.9(3) . . ?
O9 C21 C17 120.1(5) . . ?
O10 C21 Zn2 69.4(3) . . ?
O10 C21 O9 121.7(6) . . ?
O10 C21 C17 118.0(6) . . ?
C17 C21 Zn2 165.6(4) . . ?
C8 C7 C9 119.3(5) . . ?
C6 C7 C9 121.2(5) . . ?
C6 C7 C8 119.5(5) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 C8 120.4(5) . . ?
C8 C3 C2 120.1(5) . . ?
O2 C29 N3 128.6(10) . . ?
C23 N1 C25 120.5(9) . . ?
C23 N1 C24 127.1(9) . . ?
C24 N1 C25 112.4(8) . . ?
N1 C23 O3 123.8(9) . . ?
C18 C19 C22 120.8(6) . 2_674 ?
C20 C19 C18 118.2(6) . . ?
C20 C19 C22 120.9(5) . 2_674 ?
C5 C6 C7 122.4(6) . . ?
C29 N3 C31 114.6(10) . . ?
C29 N3 C30 126.0(15) . . ?
C30 N3 C31 119.4(14) . . ?
O11 C1 Zn2 54.5(3) 3_645 3_645 ?
O11 C1 O8 120.7(6) 3_645 . ?
O11 C1 C5 119.3(6) 3_645 . ?
O8 C1 Zn2 66.3(4) . 3_645 ?
O8 C1 C5 119.8(7) . . ?
C5 C1 Zn2 173.2(5) . 3_645 ?
C26 N2 C28 120.4(8) . . ?
C26 N2 C27 124.7(8) . . ?
C27 N2 C28 114.9(8) . . ?
O1 C26 N2 124.5(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.016 0.180 0.325 1103 446 ' '
2 -0.047 -0.199 0.825 1103 446 ' '

####################################################################### 
# 
# 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_yj-2594
_database_code_depnum_ccdc_archive 'CCDC 1042266'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_audit_creation_date             2014-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.06(C198 H90 O90 Zn18)'
_chemical_formula_sum            'C11 H5 O5 Zn'
_chemical_formula_weight         282.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Zn'
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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x-y, -y, -z'
5 '-x, -x+y, -z'
6 'y, x, -z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 'x-y+2/3, -y+1/3, -z+1/3'
11 '-x+2/3, -x+y+1/3, -z+1/3'
12 'y+2/3, x+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 'x-y+1/3, -y+2/3, -z+2/3'
17 '-x+1/3, -x+y+2/3, -z+2/3'
18 'y+1/3, x+2/3, -z+2/3'
19 '-x, -y, -z'
20 'y, -x+y, -z'
21 'x-y, x, -z'
22 '-x+y, y, z'
23 'x, x-y, z'
24 '-y, -x, z'
25 '-x+2/3, -y+1/3, -z+1/3'
26 'y+2/3, -x+y+1/3, -z+1/3'
27 'x-y+2/3, x+1/3, -z+1/3'
28 '-x+y+2/3, y+1/3, z+1/3'
29 'x+2/3, x-y+1/3, z+1/3'
30 '-y+2/3, -x+1/3, z+1/3'
31 '-x+1/3, -y+2/3, -z+2/3'
32 'y+1/3, -x+y+2/3, -z+2/3'
33 'x-y+1/3, x+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 'x+1/3, x-y+2/3, z+2/3'
36 '-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   19.0926(9)
_cell_length_b                   19.0926(9)
_cell_length_c                   37.8155(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11938.0(9)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    2886
_cell_measurement_temperature    293.57(10)
_cell_measurement_theta_max      69.8040
_cell_measurement_theta_min      5.3730
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2538
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            8035
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      293.57(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega   22.00  115.00   1.0000    1.8300
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   64.00   1.0000    1.8300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega   73.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   85.00  166.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega  117.00  171.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   75.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega  -69.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 12 omega   22.00   47.00   1.0000    1.8300
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0335041000
_diffrn_orient_matrix_UB_12      0.0100215000
_diffrn_orient_matrix_UB_13      -0.0354849000
_diffrn_orient_matrix_UB_21      0.0538479000
_diffrn_orient_matrix_UB_22      0.0925662000
_diffrn_orient_matrix_UB_23      0.0029778000
_diffrn_orient_matrix_UB_31      0.0681204000
_diffrn_orient_matrix_UB_32      -0.0045808000
_diffrn_orient_matrix_UB_33      -0.0198208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1887
_reflns_number_total             2575
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1400P)²+9.8341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2293
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.80864(2) 0.61729(4) 0.699620(16) 0.0527(3) Uani 1 d . . 2 S T P
O1W O 0.78258(18) 0.5652(4) 0.74669(12) 0.0894(18) Uani 1 d . . 2 S T P
H1WA H 0.7382 0.5317 0.7366 0.107 Uiso 0.50 d . . 1 R . .
H1WB H 0.8099 0.6020 0.7321 0.107 Uiso 0.50 d . . 1 R . .
O1 O 0.7037(2) 0.5541(2) 0.67266(8) 0.0685(10) Uani 1 d . . 1 . . .
O2 O 0.7420(2) 0.6304(2) 0.62393(9) 0.0744(10) Uani 1 d . . 1 . . .
C6 C 0.5139(3) 0.4861(3) 0.53505(19) 0.077(2) Uani 1 d . . 2 S T P
C5 C 0.5292(3) 0.4708(3) 0.57187(18) 0.071(2) Uani 1 d . . 2 S T P
C4 C 0.5990(3) 0.5265(3) 0.58947(12) 0.0675(14) Uani 1 d . . 1 . . .
H4 H 0.6358 0.5742 0.5782 0.081 Uiso 1 calc . . 1 R . .
C2 C 0.6146(3) 0.5111(3) 0.62433(11) 0.0606(12) Uani 1 d . . 1 . . .
C3 C 0.5586(2) 0.4414(2) 0.64166(16) 0.0608(16) Uani 1 d . . 2 S T P
H3 H 0.5679 0.4321 0.6649 0.073 Uiso 1 calc . . 2 RS T P
C1 C 0.6943(3) 0.5712(3) 0.64132(12) 0.0598(11) Uani 1 d . . 1 . . .
C7 C 0.5619(7) 0.5448(8) 0.5174(3) 0.285(11) Uani 1 d . . 1 . . .


_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 Zn1 2.9795(12) 25_666 ?
Zn1 O1W 1.978(4) . ?
Zn1 O1 2.022(3) 22_655 ?
Zn1 O1 2.022(3) . ?
Zn1 O2 2.024(3) 10_566 ?
Zn1 O2 2.024(3) 25_666 ?
O1 C1 1.266(5) . ?
O2 Zn1 2.024(3) 25_666 ?
O2 C1 1.229(6) . ?
C6 C5 1.482(9) . ?
C6 C7 1.231(9) . ?
C6 C7 1.231(9) 24_665 ?
C5 C4 1.390(6) . ?
C5 C4 1.390(6) 24_665 ?
C4 C2 1.414(6) . ?
C2 C3 1.386(5) . ?
C2 C1 1.517(6) . ?
C3 C2 1.386(5) 24_665 ?
C7 C7 1.428(14) 6_556 ?
C7 C7 2.037(16) 24_665 ?

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
O1W Zn1 Zn1 172.60(18) . 25_666 ?
O1W Zn1 O1 103.21(16) . 22_655 ?
O1W Zn1 O1 103.21(16) . . ?
O1W Zn1 O2 98.06(17) . 25_666 ?
O1W Zn1 O2 98.06(16) . 10_566 ?
O1 Zn1 Zn1 82.04(10) 22_655 25_666 ?
O1 Zn1 Zn1 82.04(10) . 25_666 ?
O1 Zn1 O1 87.6(2) . 22_655 ?
O1 Zn1 O2 88.59(17) . 10_566 ?
O1 Zn1 O2 158.71(15) 22_655 10_566 ?
O1 Zn1 O2 88.59(17) 22_655 25_666 ?
O1 Zn1 O2 158.71(15) . 25_666 ?
O2 Zn1 Zn1 76.68(10) 25_666 25_666 ?
O2 Zn1 Zn1 76.68(10) 10_566 25_666 ?
O2 Zn1 O2 87.4(2) 10_566 25_666 ?
C1 O1 Zn1 123.0(3) . . ?
C1 O2 Zn1 130.8(3) . 25_666 ?
C7 C6 C5 124.1(4) . . ?
C7 C6 C5 124.1(4) 24_665 . ?
C7 C6 C7 111.6(9) 24_665 . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 C6 120.5(3) 24_665 . ?
C4 C5 C4 119.0(6) . 24_665 ?
C5 C4 C2 120.5(5) . . ?
C4 C2 C1 118.3(4) . . ?
C3 C2 C4 120.0(4) . . ?
C3 C2 C1 121.7(4) . . ?
C2 C3 C2 119.9(6) 24_665 . ?
O1 C1 C2 114.8(4) . . ?
O2 C1 O1 127.1(4) . . ?
O2 C1 C2 118.1(4) . . ?
C6 C7 C7 123.8(5) . 6_556 ?
C6 C7 C7 34.2(4) . 24_665 ?
C7 C7 C7 90.000(10) 6_556 24_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.043 -0.026 -0.003 8265 1975 ' '

####################################################################### 
# 
# 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_yj-2593-1
_database_code_depnum_ccdc_archive 'CCDC 1042267'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_audit_creation_date             2014-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H21 N O10 Zn2'
_chemical_formula_sum            'C26 H21 N O10 Zn2'
_chemical_formula_weight         638.18
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   10.19159(13)
_cell_length_b                   16.42204(19)
_cell_length_c                   15.56239(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0727(13)
_cell_angle_gamma                90.00
_cell_volume                     2489.85(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24490
_cell_measurement_temperature    205(70)
_cell_measurement_theta_max      70.3950
_cell_measurement_theta_min      4.0110
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39103
_diffrn_reflns_theta_full        70.62
_diffrn_reflns_theta_max         70.62
_diffrn_reflns_theta_min         4.01
_diffrn_ambient_temperature      205(70)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    6.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
  3 omega   94.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega   52.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   -9.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega   69.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   84.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 12 omega   92.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   42.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 16 omega   35.00  147.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 17 omega   87.00  170.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
 18 omega  -73.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
 19 omega  -36.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   95.0000 -115.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega    0.00   27.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   31.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 22 omega   -6.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
 23 omega   32.00   58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   21.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 25 omega   82.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   97.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega  -19.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
 28 omega   43.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega  102.00  163.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
 30 omega  130.00  156.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   84.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 32 omega   44.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   65.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
 34 omega   43.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 35 omega   90.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 36 omega  107.00  149.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 37 omega   45.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 38 omega   77.00  145.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -60.0000 68

#__ type_ start__ end____ width___ exp.time_
 39 omega  132.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 40 omega   51.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 41 omega   55.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
 42 omega   40.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   87.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 44 omega   80.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 45 omega   18.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   41.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega  -73.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 48 omega  -20.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 49 omega  -30.00   14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
 50 omega   23.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 51 omega   22.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 52 omega   89.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 53 omega   22.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 54 omega   22.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 55 omega   23.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 56 omega   22.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 57 omega   69.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 58 omega   22.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 59 omega   22.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 60 omega   22.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 61 omega   22.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 62 omega   69.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 63 omega   23.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 64 omega   81.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 65 omega   77.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 66 omega   62.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
 67 omega   22.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 68 omega  106.00  131.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 69 omega   76.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 70 omega   76.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 71 omega   76.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 72 omega   81.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 73 omega   81.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
 74 omega   84.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 75 omega   84.00  143.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 76 omega   84.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   48.0000  165.4387 44

#__ type_ start__ end____ width___ exp.time_
 77 omega   76.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 78 omega  145.00  171.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 79 omega  153.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 80 omega   76.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 81 omega  140.00  166.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 82 omega  126.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 83 omega   76.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 84 omega   76.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 85 omega   76.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 86 omega   84.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 87 omega   84.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 88 omega   84.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 89 omega   84.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 90 omega  113.00  143.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 91 omega   76.00  162.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
 92 omega   76.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 93 omega  124.00  156.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 94 omega  112.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 95 omega   76.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 96 omega   76.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
 97 omega   79.00  131.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000 -105.6157 52

#__ type_ start__ end____ width___ exp.time_
 98 omega   77.00  119.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   75.0000   69.5911 42

#__ type_ start__ end____ width___ exp.time_
 99 omega  -52.00  -25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
100 omega   84.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
101 omega   77.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  112.7791 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0536266000
_diffrn_orient_matrix_UB_12      0.0863433000
_diffrn_orient_matrix_UB_13      -0.0089796000
_diffrn_orient_matrix_UB_21      -0.1200426000
_diffrn_orient_matrix_UB_22      0.0136090000
_diffrn_orient_matrix_UB_23      -0.0858958000
_diffrn_orient_matrix_UB_31      -0.0878048000
_diffrn_orient_matrix_UB_32      0.0341040000
_diffrn_orient_matrix_UB_33      0.0571570000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9058
_reflns_number_total             9434
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         9434
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0293P)²+5.7177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C3(H3), C7(H7), C10(H10), C21(H21), C9(H9), C15(H15), C22(H22),
 C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn1 Zn 0.51175(4) 0.38804(3) 0.14682(3) 0.01726(11) Uani 1 d . . .
Zn2 Zn 0.23552(5) 0.29204(3) 0.00155(3) 0.02197(12) Uani 1 d . . .
O4 O 0.3716(3) 0.42089(18) 0.20479(19) 0.0266(6) Uani 1 d . . .
O7 O 0.6855(3) 0.43216(19) 0.23088(18) 0.0302(7) Uani 1 d . . .
O3 O 0.3155(3) 0.37515(16) -0.06811(17) 0.0263(6) Uani 1 d . . .
O5 O 0.4582(3) 0.45172(18) 0.03661(18) 0.0283(6) Uani 1 d . . .
O9 O 0.4984(3) 0.77088(17) 0.82652(19) 0.0326(7) Uani 1 d . . .
O2 O 0.2010(3) 0.37106(18) 0.09068(18) 0.0273(7) Uani 1 d . . .
O6 O 0.7271(3) 0.3633(2) 0.11942(19) 0.0363(8) Uani 1 d . . .
O8 O 0.5974(3) 0.72151(18) 0.96410(19) 0.0326(7) Uani 1 d . . .
O1 O 0.1274(4) 0.2072(2) 0.0581(2) 0.0419(8) Uani 1 d . . .
O1W O 0.0947(4) 0.2718(3) -0.1129(2) 0.0655(13) Uani 1 d . . .
H1WA H 0.1624 0.2970 -0.1218 0.079 Uiso 1 d . . R
H1WB H 0.0915 0.2843 -0.0606 0.079 Uiso 1 d . . R
C6 C 0.3906(4) 0.4364(2) -0.0426(3) 0.0235(8) Uani 1 d . . .
C5 C 0.3944(4) 0.4998(2) -0.1122(3) 0.0222(8) Uani 1 d . . .
C11 C 0.2730(4) 0.5294(3) 0.6356(3) 0.0277(9) Uani 1 d . . .
C1 C 0.2475(4) 0.4020(2) 0.1654(3) 0.0235(8) Uani 1 d . . .
C18 C 0.4583(4) 0.5746(2) 0.9179(2) 0.0223(8) Uani 1 d . . .
H18 H 0.5005 0.5840 0.9787 0.027 Uiso 1 calc . . R
C3 C 0.1954(4) 0.4520(3) 0.3045(3) 0.0278(9) Uani 1 d . . .
H3 H 0.2884 0.4634 0.3285 0.033 Uiso 1 calc . . R
C2 C 0.1471(4) 0.4214(2) 0.2171(3) 0.0240(8) Uani 1 d . . .
C4 C 0.1065(5) 0.4661(3) 0.3567(3) 0.0315(9) Uani 1 d . . .
C7 C 0.0078(4) 0.4047(2) 0.1805(2) 0.0257(9) Uani 1 d . . .
H7 H -0.0245 0.3830 0.1229 0.031 Uiso 1 calc . . R
C20 C 0.9154(4) 0.4206(3) 0.2308(3) 0.0271(9) Uani 1 d . . .
N1 N -0.0261(5) 0.1110(3) 0.0547(3) 0.0516(12) Uani 1 d . . .
C10 C 0.3310(4) 0.5595(3) 0.5720(3) 0.0307(10) Uani 1 d . . .
H10 H 0.4093 0.5918 0.5905 0.037 Uiso 1 calc . . R
C19 C 0.7675(4) 0.4035(3) 0.1896(3) 0.0311(10) Uani 1 d . . .
C21 C 0.9679(4) 0.4502(3) 0.3182(3) 0.0250(8) Uani 1 d . . .
H21 H 0.9078 0.4596 0.3520 0.030 Uiso 1 calc . . R
C14 C 0.3335(4) 0.5451(3) 0.7337(3) 0.0252(9) Uani 1 d . . .
C9 C 0.2748(4) 0.5427(3) 0.4808(3) 0.0279(9) Uani 1 d . . .
H9 H 0.3133 0.5658 0.4392 0.034 Uiso 1 calc . . R
C15 C 0.3941(4) 0.6209(2) 0.7633(3) 0.0254(8) Uani 1 d . . .
H15 H 0.3922 0.6620 0.7219 0.030 Uiso 1 calc . . R
C22 C 0.3332(4) 0.4859(3) 0.7981(3) 0.0270(8) Uani 1 d . . .
H22 H 0.2907 0.4361 0.7798 0.032 Uiso 1 calc . . R
C8 C 0.1610(4) 0.4914(3) 0.4512(2) 0.0239(8) Uani 1 d . . .
C17 C 0.5235(4) 0.7156(2) 0.8845(3) 0.0255(9) Uani 1 d . . .
C12 C 0.1562(4) 0.4803(3) 0.6052(3) 0.0296(9) Uani 1 d . . .
H12 H 0.1152 0.4595 0.6466 0.035 Uiso 1 calc . . R
C23 C 0.0774(6) 0.1370(3) 0.0323(3) 0.0445(13) Uani 1 d . . .
C16 C 0.4564(4) 0.6344(2) 0.8537(3) 0.0249(8) Uani 1 d . . .
C13 C 0.1003(4) 0.4621(3) 0.5151(3) 0.0298(9) Uani 1 d . . .
H13 H 0.0217 0.4301 0.4967 0.036 Uiso 1 calc . . R
C24 C 0.1416(7) 0.0851(4) -0.0268(5) 0.0610(16) Uani 1 d . . .
H24A H 0.0800 0.0827 -0.0867 0.092 Uiso 1 calc . . GR
H24B H 0.1583 0.0311 -0.0025 0.092 Uiso 1 calc . . GR
H24C H 0.2268 0.1092 -0.0282 0.092 Uiso 1 calc . . GR
C26 C -0.1021(7) 0.1641(4) 0.0998(4) 0.0570(16) Uani 1 d . . .
H26A H -0.0538 0.2147 0.1157 0.086 Uiso 1 calc . . GR
H26B H -0.1098 0.1377 0.1531 0.086 Uiso 1 calc . . GR
H26C H -0.1921 0.1745 0.0599 0.086 Uiso 1 calc . . GR
C25 C -0.0889(8) 0.0302(4) 0.0282(5) 0.076(2) Uani 1 d . . .
H25A H -0.0742 0.0138 -0.0275 0.114 Uiso 1 calc . . GR
H25B H -0.1856 0.0331 0.0209 0.114 Uiso 1 calc . . GR
H25C H -0.0476 -0.0089 0.0741 0.114 Uiso 1 calc . . GR


_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 O4 1.975(3) . ?
Zn1 O7 2.003(3) . ?
Zn1 O5 1.945(3) . ?
Zn1 O9 1.977(3) 2_646 ?
Zn1 O6 2.390(3) . ?
Zn1 C19 2.506(4) . ?
Zn2 O3 2.054(3) . ?
Zn2 O2 2.004(3) . ?
Zn2 O8 1.998(3) 2_646 ?
Zn2 O1 2.121(3) . ?
Zn2 O1W 1.960(3) . ?
O4 C1 1.272(4) . ?
O7 C19 1.284(5) . ?
O3 C6 1.255(5) . ?
O5 C6 1.249(5) . ?
O9 Zn1 1.977(3) 2_656 ?
O9 C17 1.252(5) . ?
O2 C1 1.229(5) . ?
O6 C19 1.238(5) . ?
O8 Zn2 1.998(3) 2_656 ?
O8 C17 1.250(5) . ?
O1 C23 1.276(6) . ?
C6 C5 1.511(5) . ?
C5 C18 1.405(5) 1_554 ?
C5 C22 1.370(5) 1_554 ?
C11 C10 1.386(6) . ?
C11 C14 1.490(5) . ?
C11 C12 1.401(6) . ?
C1 C2 1.510(5) . ?
C18 C5 1.405(5) 1_556 ?
C18 C16 1.397(5) . ?
C3 C2 1.397(5) . ?
C3 C4 1.402(6) . ?
C2 C7 1.393(5) . ?
C4 C21 1.388(6) 1_455 ?
C4 C8 1.471(5) . ?
C7 C20 1.413(6) 1_455 ?
C20 C7 1.413(6) 1_655 ?
C20 C19 1.482(5) . ?
C20 C21 1.395(6) . ?
N1 C23 1.277(7) . ?
N1 C26 1.474(7) . ?
N1 C25 1.478(7) . ?
C10 C9 1.393(6) . ?
C21 C4 1.388(6) 1_655 ?
C14 C15 1.405(6) . ?
C14 C22 1.397(6) . ?
C9 C8 1.397(6) . ?
C15 C16 1.382(6) . ?
C22 C5 1.370(5) 1_556 ?
C8 C13 1.402(6) . ?
C17 C16 1.510(5) . ?
C12 C13 1.382(5) . ?
C23 C24 1.534(8) . ?

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
O4 Zn1 O7 102.83(11) . . ?
O4 Zn1 O9 94.62(13) . 2_646 ?
O4 Zn1 O6 162.34(10) . . ?
O4 Zn1 C19 133.33(13) . . ?
O7 Zn1 O6 59.74(11) . . ?
O7 Zn1 C19 30.56(12) . . ?
O5 Zn1 O4 101.70(13) . . ?
O5 Zn1 O7 110.28(12) . . ?
O5 Zn1 O9 133.61(12) . 2_646 ?
O5 Zn1 O6 88.20(12) . . ?
O5 Zn1 C19 100.37(13) . . ?
O9 Zn1 O7 107.80(13) 2_646 . ?
O9 Zn1 O6 88.80(13) 2_646 . ?
O9 Zn1 C19 99.05(14) 2_646 . ?
O6 Zn1 C19 29.18(12) . . ?
O3 Zn2 O1 171.94(13) . . ?
O2 Zn2 O3 96.45(11) . . ?
O2 Zn2 O1 85.44(12) . . ?
O8 Zn2 O3 95.00(12) 2_646 . ?
O8 Zn2 O2 119.93(12) 2_646 . ?
O8 Zn2 O1 90.80(14) 2_646 . ?
O1W Zn2 O3 86.07(14) . . ?
O1W Zn2 O2 120.55(16) . . ?
O1W Zn2 O8 118.95(17) . 2_646 ?
O1W Zn2 O1 86.23(15) . . ?
C1 O4 Zn1 117.6(2) . . ?
C19 O7 Zn1 96.9(2) . . ?
C6 O3 Zn2 131.7(2) . . ?
C6 O5 Zn1 133.8(3) . . ?
C17 O9 Zn1 124.5(3) . 2_656 ?
C1 O2 Zn2 145.6(3) . . ?
C19 O6 Zn1 80.6(2) . . ?
C17 O8 Zn2 121.9(3) . 2_656 ?
C23 O1 Zn2 132.2(3) . . ?
O3 C6 C5 117.9(3) . . ?
O5 C6 O3 125.6(4) . . ?
O5 C6 C5 116.5(3) . . ?
C18 C5 C6 118.1(3) 1_554 . ?
C22 C5 C6 121.0(3) 1_554 . ?
C22 C5 C18 120.9(3) 1_554 1_554 ?
C10 C11 C14 122.4(4) . . ?
C10 C11 C12 117.5(4) . . ?
C12 C11 C14 120.1(4) . . ?
O4 C1 C2 115.2(3) . . ?
O2 C1 O4 127.5(3) . . ?
O2 C1 C2 117.3(3) . . ?
C16 C18 C5 117.9(3) . 1_556 ?
C2 C3 C4 121.4(4) . . ?
C3 C2 C1 119.6(4) . . ?
C7 C2 C1 120.6(3) . . ?
C7 C2 C3 119.6(4) . . ?
C3 C4 C8 120.5(4) . . ?
C21 C4 C3 117.9(4) 1_455 . ?
C21 C4 C8 121.5(4) 1_455 . ?
C2 C7 C20 120.1(3) . 1_455 ?
C7 C20 C19 118.9(4) 1_655 . ?
C21 C20 C7 118.5(3) . 1_655 ?
C21 C20 C19 122.6(4) . . ?
C23 N1 C26 121.6(5) . . ?
C23 N1 C25 123.3(5) . . ?
C26 N1 C25 114.7(5) . . ?
C11 C10 C9 121.6(4) . . ?
O7 C19 Zn1 52.50(19) . . ?
O7 C19 C20 116.3(4) . . ?
O6 C19 Zn1 70.2(2) . . ?
O6 C19 O7 122.7(4) . . ?
O6 C19 C20 121.0(4) . . ?
C20 C19 Zn1 168.7(3) . . ?
C4 C21 C20 122.5(4) 1_655 . ?
C15 C14 C11 119.9(4) . . ?
C22 C14 C11 121.8(4) . . ?
C22 C14 C15 118.3(4) . . ?
C10 C9 C8 120.6(4) . . ?
C16 C15 C14 120.2(4) . . ?
C5 C22 C14 121.3(4) 1_556 . ?
C9 C8 C4 122.2(4) . . ?
C9 C8 C13 118.1(3) . . ?
C13 C8 C4 119.7(4) . . ?
O9 C17 C16 115.7(3) . . ?
O8 C17 O9 126.4(4) . . ?
O8 C17 C16 117.9(4) . . ?
C13 C12 C11 121.7(4) . . ?
O1 C23 N1 120.1(5) . . ?
O1 C23 C24 119.2(5) . . ?
N1 C23 C24 120.6(5) . . ?
C18 C16 C17 118.9(4) . . ?
C15 C16 C18 121.4(4) . . ?
C15 C16 C17 119.7(3) . . ?
C12 C13 C8 120.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.191 0.938 0.500 1425 449 ' '

