# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1571852'
_audit_update_record             
;
2017-10-09 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H27 Cd2 N5 O11'
_chemical_formula_sum            'C31 H27 Cd2 N5 O11'
_chemical_formula_weight         870.37
_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'
Cd Cd -0.8075 1.2024 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7910(11)
_cell_length_b                   11.6457(14)
_cell_length_c                   15.9860(18)
_cell_angle_alpha                70.372(2)
_cell_angle_beta                 83.572(2)
_cell_angle_gamma                89.257(2)
_cell_volume                     1705.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    173
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8934
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4543
_reflns_number_total             6296
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         3.426
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0859P)²+9.2351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C28A-N5 \\sim N5-C28
 with sigma of 0.02
 C29-C30 \\sim C30-C29A
 with sigma of 0.02
 C28-C27 \\sim C27-C28A
 with sigma of 0.02
 C31A-N5 \\sim N5-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C31A) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C29, C30, C27, N5, C28, O9, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C28A, C28, C29, C29A, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H30C)=Sof(H30D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H30A)=Sof(H30B)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
6.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), C31A(H31D,H31E,H31F)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C30(H30C,H30D), C28A(H28C,H28D), C29A(H29C,H29D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18),
 C20(H20), C23(H23)
6.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cd1 Cd 0.36777(5) 1.65150(5) 0.36446(4) 0.02378(19) Uani 1 1 d . . . . .
Cd2 Cd 0.37380(6) 0.16575(5) 0.93324(4) 0.0295(2) Uani 1 1 d . . . . .
C1 C 0.2234(7) 1.4450(7) 0.4781(5) 0.0218(16) Uani 1 1 d . . . . .
C2 C 0.1533(8) 1.3324(7) 0.5489(5) 0.0228(16) Uani 1 1 d . . . . .
C3 C 0.2297(7) 1.2404(7) 0.6073(5) 0.0238(16) Uani 1 1 d . . . . .
C4 C 0.1593(7) 1.1443(7) 0.6757(5) 0.0220(16) Uani 1 1 d . . . . .
H4 H 0.207812 1.083413 0.716430 0.026 Uiso 1 1 calc R . . . .
C5 C 0.0158(7) 1.1399(6) 0.6828(5) 0.0199(15) Uani 1 1 d . . . . .
C6 C -0.0573(7) 1.2320(7) 0.6265(5) 0.0188(15) Uani 1 1 d . . . . .
C7 C 0.0079(7) 1.3259(7) 0.5580(5) 0.0239(16) Uani 1 1 d . . . . .
H7 H -0.042766 1.385121 0.517664 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3839(8) 1.2541(7) 0.5977(6) 0.0284(18) Uani 1 1 d . U . . .
C9 C -0.2055(7) 1.1078(7) 0.7251(5) 0.0247(17) Uani 1 1 d . . . . .
H9 H -0.289758 1.071665 0.758605 0.030 Uiso 1 1 calc R . . . .
C10 C -0.0555(8) 0.9480(7) 0.8152(5) 0.0256(17) Uani 1 1 d . U . . .
H10A H -0.140256 0.921691 0.857375 0.031 Uiso 1 1 calc R . . . .
H10B H 0.017394 0.963098 0.848695 0.031 Uiso 1 1 calc R . . . .
C11 C -0.0118(8) 0.8458(7) 0.7790(5) 0.0265(17) Uani 1 1 d . . . . .
C12 C 0.0863(13) 0.7681(10) 0.8150(8) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.131745 0.780514 0.860838 0.073 Uiso 1 1 calc R . . . .
C13 C 0.1223(12) 0.6700(10) 0.7863(8) 0.058(3) Uani 1 1 d . U . . .
H13 H 0.187568 0.614085 0.815546 0.069 Uiso 1 1 calc R . . . .
C14 C 0.0655(8) 0.6528(7) 0.7166(5) 0.0243(17) Uani 1 1 d . . . . .
C15 C -0.0309(11) 0.7318(10) 0.6794(7) 0.051(3) Uani 1 1 d . . . . .
H15 H -0.073572 0.721217 0.631840 0.062 Uiso 1 1 calc R . . . .
C16 C -0.0691(11) 0.8287(9) 0.7092(7) 0.050(3) Uani 1 1 d . . . . .
H16 H -0.135818 0.883718 0.680880 0.060 Uiso 1 1 calc R . . . .
C17 C 0.1143(9) 0.5549(7) 0.6795(5) 0.0269(17) Uani 1 1 d . . . . .
H17A H 0.048603 0.545557 0.639241 0.032 Uiso 1 1 calc R . . . .
H17B H 0.204528 0.580620 0.643359 0.032 Uiso 1 1 calc R . . . .
C18 C 0.2455(8) 0.3891(7) 0.7817(6) 0.0268(18) Uani 1 1 d . . . . .
H18 H 0.334361 0.423850 0.756875 0.032 Uiso 1 1 calc R . . . .
C19 C 0.0823(7) 0.2717(7) 0.8658(5) 0.0226(16) Uani 1 1 d . . . . .
C20 C -0.0023(7) 0.1781(7) 0.9327(5) 0.0232(16) Uani 1 1 d . . . . .
H20 H 0.036372 0.115865 0.978444 0.028 Uiso 1 1 calc R . . . .
C21 C -0.1428(7) 0.1821(7) 0.9277(5) 0.0228(16) Uani 1 1 d . . . . .
C22 C -0.1994(7) 0.2730(7) 0.8587(5) 0.0223(16) Uani 1 1 d . . . . .
C23 C -0.1187(7) 0.3640(7) 0.7940(5) 0.0213(16) Uani 1 1 d . . . . .
H23 H -0.157171 0.425643 0.747719 0.026 Uiso 1 1 calc R . . . .
C24 C 0.0210(7) 0.3598(6) 0.8006(5) 0.0189(15) Uani 1 1 d . . . . .
C25 C -0.2257(8) 0.0790(7) 0.9991(6) 0.0278(18) Uani 1 1 d . . . . .
C26 C -0.3531(8) 0.2730(7) 0.8583(6) 0.0284(18) Uani 1 1 d . . . . .
C27 C 0.3517(14) 0.2909(12) 1.0891(9) 0.066(3) Uani 1 1 d D U . . .
C28 C 0.379(5) 0.417(3) 1.174(3) 0.084(12) Uani 0.51(6) 1 d D U P A 1
H28A H 0.318643 0.379848 1.230651 0.101 Uiso 0.51(6) 1 calc R . P A 1
H28B H 0.396984 0.504244 1.163972 0.101 Uiso 0.51(6) 1 calc R . P A 1
C29 C 0.509(5) 0.348(4) 1.169(4) 0.113(16) Uani 0.51(6) 1 d D U P A 1
H29A H 0.547761 0.321407 1.227011 0.135 Uiso 0.51(6) 1 calc R . P A 1
H29B H 0.578692 0.397588 1.121626 0.135 Uiso 0.51(6) 1 calc R . P A 1
C30 C 0.4565(16) 0.2352(15) 1.1465(11) 0.092(4) Uani 1 1 d D U . . .
H30A H 0.531028 0.202297 1.114568 0.111 Uiso 0.51(6) 1 calc R . P A 1
H30B H 0.417042 0.169280 1.200973 0.111 Uiso 0.51(6) 1 calc R . P A 1
H30C H 0.546967 0.240227 1.110758 0.111 Uiso 0.49(6) 1 calc R . P A 2
H30D H 0.432403 0.148387 1.180374 0.111 Uiso 0.49(6) 1 calc R . P A 2
C31 C 0.191(3) 0.457(4) 1.062(3) 0.090(9) Uani 0.51(6) 1 d D U P A 1
H31A H 0.159682 0.417934 1.021417 0.135 Uiso 0.51(6) 1 calc GR . P A 1
H31B H 0.209354 0.544155 1.028892 0.135 Uiso 0.51(6) 1 calc GR . P A 1
H31C H 0.119992 0.447167 1.111908 0.135 Uiso 0.51(6) 1 calc GR . P A 1
O1 O 0.2095(6) 1.4672(6) 0.3983(4) 0.0380(15) Uani 1 1 d . . . . .
O1W O 0.5264(6) 1.4956(6) 0.3763(4) 0.0369(14) Uani 1 1 d . . . . .
H1WA H 0.592177 1.500454 0.404214 0.055 Uiso 1 1 d R . . . .
H1WB H 0.494147 1.419674 0.409824 0.055 Uiso 1 1 d R . . . .
O2 O 0.2856(6) 1.5154(5) 0.5047(4) 0.0314(13) Uani 1 1 d . . . . .
O2W O 0.4503(7) 0.0658(6) 0.8330(4) 0.0419(16) Uani 1 1 d . . . . .
H2WA H 0.478060 0.125486 0.775514 0.063 Uiso 1 1 d R . . . .
H2WB H 0.377820 0.014556 0.828134 0.063 Uiso 1 1 d R . . . .
O3 O 0.4469(6) 1.2920(6) 0.5195(4) 0.0487(18) Uani 1 1 d . . . . .
O4 O 0.4404(6) 1.2255(6) 0.6669(4) 0.0421(16) Uani 1 1 d . U . . .
O5 O -0.2292(7) 0.0719(7) 1.0789(4) 0.0497(18) Uani 1 1 d . . . . .
O6 O -0.2799(6) 0.0040(5) 0.9711(4) 0.0379(15) Uani 1 1 d . . . . .
O7 O -0.4226(5) 0.2336(6) 0.9341(4) 0.0345(14) Uani 1 1 d . . . . .
O8 O -0.4044(5) 0.3146(5) 0.7869(4) 0.0308(13) Uani 1 1 d . . . . .
O9 O 0.2953(9) 0.2457(9) 1.0438(7) 0.082(3) Uani 1 1 d . U . . .
N1 N -0.0806(6) 1.0608(6) 0.7447(4) 0.0241(14) Uani 1 1 d . . . . .
N2 N -0.1984(6) 1.2078(5) 0.6557(4) 0.0228(14) Uani 1 1 d . . . . .
N3 N 0.1279(6) 0.4358(5) 0.7495(4) 0.0228(14) Uani 1 1 d . U . . .
N4 N 0.2218(6) 0.2881(6) 0.8527(5) 0.0282(15) Uani 1 1 d . . . . .
N5 N 0.3237(11) 0.3976(9) 1.0969(8) 0.069(3) Uani 1 1 d D U . . .
C28A C 0.418(4) 0.439(4) 1.147(3) 0.080(12) Uani 0.49(6) 1 d D U P A 2
H28C H 0.371015 0.488912 1.180791 0.096 Uiso 0.49(6) 1 calc R . P A 2
H28D H 0.498581 0.485753 1.107968 0.096 Uiso 0.49(6) 1 calc R . P A 2
C29A C 0.460(6) 0.311(4) 1.212(3) 0.104(13) Uani 0.49(6) 1 d D U P A 2
H29C H 0.552308 0.313680 1.230396 0.125 Uiso 0.49(6) 1 calc R . P A 2
H29D H 0.391696 0.278614 1.265468 0.125 Uiso 0.49(6) 1 calc R . P A 2
C31A C 0.238(5) 0.489(4) 1.033(3) 0.091(12) Uani 0.49(6) 1 d D U P A 2
H31D H 0.265759 0.477093 0.976687 0.136 Uiso 0.49(6) 1 d R . P A 2
H31E H 0.250439 0.573063 1.026127 0.136 Uiso 0.49(6) 1 d R . P A 2
H31F H 0.142499 0.465213 1.050937 0.136 Uiso 0.49(6) 1 d R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.534(6) . ?
Cd1 O1W 2.346(6) . ?
Cd1 O2 2.330(6) . ?
Cd1 O4 2.282(6) 2_686 ?
Cd1 O8 2.304(6) 2_576 ?
Cd1 N2 2.288(6) 2_586 ?
Cd2 O2W 2.333(6) . ?
Cd2 O6 2.189(5) 2_557 ?
Cd2 O7 2.157(5) 1_655 ?
Cd2 O9 2.315(8) . ?
Cd2 N4 2.246(6) . ?
C1 C2 1.524(10) . ?
C1 O1 1.237(9) . ?
C1 O2 1.236(10) . ?
C2 C3 1.429(11) . ?
C2 C7 1.415(10) . ?
C3 C4 1.398(11) . ?
C3 C8 1.506(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(10) . ?
C5 C6 1.396(10) . ?
C5 N1 1.386(9) . ?
C6 C7 1.363(10) . ?
C6 N2 1.409(9) . ?
C7 H7 0.9500 . ?
C8 O3 1.265(10) . ?
C8 O4 1.235(10) . ?
C9 H9 0.9500 . ?
C9 N1 1.359(10) . ?
C9 N2 1.307(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(11) . ?
C10 N1 1.454(10) . ?
C11 C12 1.351(13) . ?
C11 C16 1.374(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(13) . ?
C14 C15 1.351(12) . ?
C14 C17 1.503(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(13) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 N3 1.476(9) . ?
C18 H18 0.9500 . ?
C18 N3 1.347(10) . ?
C18 N4 1.333(10) . ?
C19 C20 1.436(10) . ?
C19 C24 1.380(10) . ?
C19 N4 1.364(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(10) . ?
C21 C22 1.407(11) . ?
C21 C25 1.517(11) . ?
C22 C23 1.386(10) . ?
C22 C26 1.506(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(10) . ?
C24 N3 1.376(9) . ?
C25 O5 1.247(10) . ?
C25 O6 1.255(10) . ?
C26 O7 1.262(10) . ?
C26 O8 1.241(10) . ?
C27 C30 1.45(2) . ?
C27 O9 1.209(15) . ?
C27 N5 1.313(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.51(6) . ?
C28 N5 1.48(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.58(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C29A 1.58(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 N5 1.54(2) . ?
O1W H1WA 0.8366 . ?
O1W H1WB 0.9058 . ?
O2W H2WA 0.9601 . ?
O2W H2WB 0.9597 . ?
N5 C28A 1.48(2) . ?
N5 C31A 1.52(2) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.58(7) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C31A H31D 0.9602 . ?
C31A H31E 0.9601 . ?
C31A H31F 0.9600 . ?

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 Cd1 O1 78.5(2) . . ?
O2 Cd1 O1 52.8(2) . . ?
O2 Cd1 O1W 80.1(2) . . ?
O4 Cd1 O1 162.5(2) 2_686 . ?
O4 Cd1 O1W 84.1(2) 2_686 . ?
O4 Cd1 O2 125.6(2) 2_686 . ?
O4 Cd1 O8 82.3(2) 2_686 2_576 ?
O4 Cd1 N2 101.0(2) 2_686 2_586 ?
O8 Cd1 O1 94.6(2) 2_576 . ?
O8 Cd1 O1W 85.0(2) 2_576 . ?
O8 Cd1 O2 146.2(2) 2_576 . ?
N2 Cd1 O1 96.2(2) 2_586 . ?
N2 Cd1 O1W 173.2(2) 2_586 . ?
N2 Cd1 O2 100.3(2) 2_586 . ?
N2 Cd1 O8 91.2(2) 2_586 2_576 ?
O6 Cd2 O2W 91.0(2) 2_557 . ?
O6 Cd2 O9 83.6(3) 2_557 . ?
O6 Cd2 N4 113.1(2) 2_557 . ?
O7 Cd2 O2W 92.9(2) 1_655 . ?
O7 Cd2 O6 124.8(2) 1_655 2_557 ?
O7 Cd2 O9 88.7(3) 1_655 . ?
O7 Cd2 N4 120.5(2) 1_655 . ?
O9 Cd2 O2W 174.2(3) . . ?
N4 Cd2 O2W 98.5(2) . . ?
N4 Cd2 O9 85.4(3) . . ?
O1 C1 C2 120.2(7) . . ?
O2 C1 C2 117.2(7) . . ?
O2 C1 O1 122.5(7) . . ?
C3 C2 C1 121.9(6) . . ?
C7 C2 C1 117.1(6) . . ?
C7 C2 C3 121.0(7) . . ?
C2 C3 C8 119.1(7) . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 C8 121.4(7) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 121.5(7) . . ?
N1 C5 C4 131.5(7) . . ?
N1 C5 C6 106.7(6) . . ?
C5 C6 N2 107.9(6) . . ?
C7 C6 C5 121.7(7) . . ?
C7 C6 N2 130.4(7) . . ?
C2 C7 H7 121.0 . . ?
C6 C7 C2 118.0(7) . . ?
C6 C7 H7 121.0 . . ?
O3 C8 C3 117.9(8) . . ?
O4 C8 C3 117.6(7) . . ?
O4 C8 O3 124.5(8) . . ?
N1 C9 H9 123.3 . . ?
N2 C9 H9 123.3 . . ?
N2 C9 N1 113.4(7) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
N1 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
N1 C10 C11 112.5(6) . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 C16 117.4(8) . . ?
C16 C11 C10 122.2(7) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(9) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(9) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C17 121.4(8) . . ?
C15 C14 C13 117.3(8) . . ?
C15 C14 C17 121.1(7) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(8) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 121.1(8) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C14 C17 H17A 109.0 . . ?
C14 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N3 C17 C14 113.0(6) . . ?
N3 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
N3 C18 H18 124.1 . . ?
N4 C18 H18 124.1 . . ?
N4 C18 N3 111.7(7) . . ?
C24 C19 C20 119.1(6) . . ?
N4 C19 C20 129.9(7) . . ?
N4 C19 C24 111.0(6) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 C19 117.3(7) . . ?
C21 C20 H20 121.4 . . ?
C20 C21 C22 121.2(7) . . ?
C20 C21 C25 114.5(7) . . ?
C22 C21 C25 124.3(6) . . ?
C21 C22 C26 118.3(6) . . ?
C23 C22 C21 122.0(7) . . ?
C23 C22 C26 119.6(7) . . ?
C22 C23 H23 121.9 . . ?
C24 C23 C22 116.1(7) . . ?
C24 C23 H23 121.9 . . ?
C19 C24 C23 124.3(7) . . ?
N3 C24 C19 104.6(6) . . ?
N3 C24 C23 131.0(7) . . ?
O5 C25 C21 119.1(7) . . ?
O5 C25 O6 125.8(8) . . ?
O6 C25 C21 115.0(7) . . ?
O7 C26 C22 115.6(7) . . ?
O8 C26 C22 120.5(7) . . ?
O8 C26 O7 123.9(7) . . ?
O9 C27 C30 126.2(13) . . ?
O9 C27 N5 125.0(14) . . ?
N5 C27 C30 108.8(12) . . ?
H28A C28 H28B 110.0 . . ?
C29 C28 H28A 112.5 . . ?
C29 C28 H28B 112.5 . . ?
N5 C28 H28A 112.5 . . ?
N5 C28 H28B 112.5 . . ?
N5 C28 C29 96(3) . . ?
C28 C29 H29A 111.3 . . ?
C28 C29 H29B 111.3 . . ?
C28 C29 C30 102(3) . . ?
H29A C29 H29B 109.2 . . ?
C30 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C27 C30 C29 101(2) . . ?
C27 C30 H30A 111.6 . . ?
C27 C30 H30B 111.6 . . ?
C27 C30 H30C 110.7 . . ?
C27 C30 H30D 110.7 . . ?
C27 C30 C29A 105(2) . . ?
C29 C30 H30A 111.6 . . ?
C29 C30 H30B 111.6 . . ?
H30A C30 H30B 109.4 . . ?
H30C C30 H30D 108.8 . . ?
C29A C30 H30C 110.7 . . ?
C29A C30 H30D 110.7 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
C1 O1 Cd1 87.3(5) . . ?
Cd1 O1W H1WA 113.8 . . ?
Cd1 O1W H1WB 115.4 . . ?
H1WA O1W H1WB 99.2 . . ?
C1 O2 Cd1 97.0(5) . . ?
Cd2 O2W H2WA 109.0 . . ?
Cd2 O2W H2WB 110.0 . . ?
H2WA O2W H2WB 109.5 . . ?
C8 O4 Cd1 106.5(5) . 2_686 ?
C25 O6 Cd2 119.6(5) . 2_557 ?
C26 O7 Cd2 114.6(5) . 1_455 ?
C26 O8 Cd1 144.1(5) . 2_576 ?
C27 O9 Cd2 133.7(8) . . ?
C5 N1 C10 127.6(6) . . ?
C9 N1 C5 106.2(6) . . ?
C9 N1 C10 126.3(7) . . ?
C6 N2 Cd1 126.2(5) . 2_586 ?
C9 N2 Cd1 122.2(5) . 2_586 ?
C9 N2 C6 105.8(6) . . ?
C18 N3 C17 126.1(6) . . ?
C18 N3 C24 107.7(6) . . ?
C24 N3 C17 125.8(6) . . ?
C18 N4 Cd2 128.9(5) . . ?
C18 N4 C19 104.8(6) . . ?
C19 N4 Cd2 126.3(5) . . ?
C27 N5 C28 113.9(16) . . ?
C27 N5 C31 117.0(19) . . ?
C27 N5 C28A 114.6(16) . . ?
C27 N5 C31A 121.3(19) . . ?
C28 N5 C31 122(2) . . ?
C28A N5 C31A 121(3) . . ?
N5 C28A H28C 111.9 . . ?
N5 C28A H28D 111.9 . . ?
N5 C28A C29A 99(3) . . ?
H28C C28A H28D 109.6 . . ?
C29A C28A H28C 111.9 . . ?
C29A C28A H28D 111.9 . . ?
C30 C29A C28A 99(3) . . ?
C30 C29A H29C 112.0 . . ?
C30 C29A H29D 112.0 . . ?
C28A C29A H29C 112.0 . . ?
C28A C29A H29D 112.0 . . ?
H29C C29A H29D 109.7 . . ?
N5 C31A H31D 103.0 . . ?
N5 C31A H31E 116.6 . . ?
N5 C31A H31F 108.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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
C1 C2 C3 C4 174.7(7) . . . . ?
C1 C2 C3 C8 -0.9(11) . . . . ?
C1 C2 C7 C6 -173.8(7) . . . . ?
C2 C1 O1 Cd1 -178.4(6) . . . . ?
C2 C1 O2 Cd1 177.6(5) . . . . ?
C2 C3 C4 C5 1.9(11) . . . . ?
C2 C3 C8 O3 -41.5(11) . . . . ?
C2 C3 C8 O4 139.7(8) . . . . ?
C3 C2 C7 C6 2.8(11) . . . . ?
C3 C4 C5 C6 -3.5(11) . . . . ?
C3 C4 C5 N1 -176.7(8) . . . . ?
C3 C8 O4 Cd1 -149.0(6) . . . 2_686 ?
C4 C3 C8 O3 143.0(8) . . . . ?
C4 C3 C8 O4 -35.9(11) . . . . ?
C4 C5 C6 C7 4.8(12) . . . . ?
C4 C5 C6 N2 -174.3(7) . . . . ?
C4 C5 N1 C9 173.0(8) . . . . ?
C4 C5 N1 C10 -8.7(13) . . . . ?
C5 C6 C7 C2 -4.3(11) . . . . ?
C5 C6 N2 Cd1 153.7(5) . . . 2_586 ?
C5 C6 N2 C9 0.4(8) . . . . ?
C6 C5 N1 C9 -1.0(8) . . . . ?
C6 C5 N1 C10 177.3(7) . . . . ?
C7 C2 C3 C4 -1.7(12) . . . . ?
C7 C2 C3 C8 -177.3(7) . . . . ?
C7 C6 N2 Cd1 -25.3(11) . . . 2_586 ?
C7 C6 N2 C9 -178.6(8) . . . . ?
C8 C3 C4 C5 177.5(7) . . . . ?
C10 C11 C12 C13 176.4(10) . . . . ?
C10 C11 C16 C15 -177.7(10) . . . . ?
C11 C10 N1 C5 -72.3(10) . . . . ?
C11 C10 N1 C9 105.7(8) . . . . ?
C11 C12 C13 C14 4(2) . . . . ?
C12 C11 C16 C15 2.5(17) . . . . ?
C12 C13 C14 C15 -2.6(17) . . . . ?
C12 C13 C14 C17 173.7(10) . . . . ?
C13 C14 C15 C16 1.3(17) . . . . ?
C13 C14 C17 N3 46.8(11) . . . . ?
C14 C15 C16 C11 -1.3(18) . . . . ?
C14 C17 N3 C18 -99.2(9) . . . . ?
C14 C17 N3 C24 72.6(10) . . . . ?
C15 C14 C17 N3 -137.0(9) . . . . ?
C16 C11 C12 C13 -3.8(18) . . . . ?
C17 C14 C15 C16 -175.0(10) . . . . ?
C19 C20 C21 C22 1.3(11) . . . . ?
C19 C20 C21 C25 178.7(7) . . . . ?
C19 C24 N3 C17 -170.1(7) . . . . ?
C19 C24 N3 C18 2.9(8) . . . . ?
C20 C19 C24 C23 -0.9(12) . . . . ?
C20 C19 C24 N3 178.6(7) . . . . ?
C20 C19 N4 Cd2 1.6(12) . . . . ?
C20 C19 N4 C18 -179.7(8) . . . . ?
C20 C21 C22 C23 -1.5(12) . . . . ?
C20 C21 C22 C26 -179.1(7) . . . . ?
C20 C21 C25 O5 65.1(10) . . . . ?
C20 C21 C25 O6 -111.5(8) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
C21 C22 C26 O7 31.3(11) . . . . ?
C21 C22 C26 O8 -151.6(8) . . . . ?
C21 C25 O6 Cd2 169.9(5) . . . 2_557 ?
C22 C21 C25 O5 -117.5(9) . . . . ?
C22 C21 C25 O6 65.9(10) . . . . ?
C22 C23 C24 C19 0.7(11) . . . . ?
C22 C23 C24 N3 -178.6(8) . . . . ?
C22 C26 O7 Cd2 -156.2(5) . . . 1_455 ?
C22 C26 O8 Cd1 27.9(13) . . . 2_576 ?
C23 C22 C26 O7 -146.4(8) . . . . ?
C23 C22 C26 O8 30.7(11) . . . . ?
C23 C24 N3 C17 9.4(13) . . . . ?
C23 C24 N3 C18 -177.6(8) . . . . ?
C24 C19 C20 C21 -0.1(11) . . . . ?
C24 C19 N4 Cd2 -176.1(5) . . . . ?
C24 C19 N4 C18 2.5(9) . . . . ?
C25 C21 C22 C23 -178.7(7) . . . . ?
C25 C21 C22 C26 3.7(12) . . . . ?
C26 C22 C23 C24 178.1(7) . . . . ?
C27 C30 C29A C28A -31(4) . . . . ?
C27 N5 C28A C29A -29(5) . . . . ?
C28 C29 C30 C27 35(5) . . . . ?
C29 C28 N5 C27 35(5) . . . . ?
C29 C28 N5 C31 -175(3) . . . . ?
C30 C27 O9 Cd2 -56(2) . . . . ?
C30 C27 N5 C28 -13(3) . . . . ?
C30 C27 N5 C31 -165(2) . . . . ?
C30 C27 N5 C28A 10(3) . . . . ?
C30 C27 N5 C31A 169(3) . . . . ?
O1 C1 C2 C3 121.3(8) . . . . ?
O1 C1 C2 C7 -62.1(10) . . . . ?
O1 C1 O2 Cd1 -7.0(8) . . . . ?
O2 C1 C2 C3 -63.2(10) . . . . ?
O2 C1 C2 C7 113.3(8) . . . . ?
O2 C1 O1 Cd1 6.4(7) . . . . ?
O3 C8 O4 Cd1 32.2(10) . . . 2_686 ?
O5 C25 O6 Cd2 -6.4(12) . . . 2_557 ?
O7 C26 O8 Cd1 -155.3(7) . . . 2_576 ?
O8 C26 O7 Cd2 26.8(10) . . . 1_455 ?
O9 C27 C30 C29 168(3) . . . . ?
O9 C27 C30 C29A -162(3) . . . . ?
O9 C27 N5 C28 164(3) . . . . ?
O9 C27 N5 C31 13(3) . . . . ?
O9 C27 N5 C28A -173(3) . . . . ?
O9 C27 N5 C31A -14(3) . . . . ?
N1 C5 C6 C7 179.5(7) . . . . ?
N1 C5 C6 N2 0.4(8) . . . . ?
N1 C9 N2 Cd1 -155.7(5) . . . 2_586 ?
N1 C9 N2 C6 -1.1(9) . . . . ?
N1 C10 C11 C12 140.9(10) . . . . ?
N1 C10 C11 C16 -38.9(11) . . . . ?
N2 C6 C7 C2 174.6(7) . . . . ?
N2 C9 N1 C5 1.3(9) . . . . ?
N2 C9 N1 C10 -177.0(7) . . . . ?
N3 C18 N4 Cd2 178.0(5) . . . . ?
N3 C18 N4 C19 -0.5(9) . . . . ?
N4 C18 N3 C17 171.4(7) . . . . ?
N4 C18 N3 C24 -1.6(9) . . . . ?
N4 C19 C20 C21 -177.7(8) . . . . ?
N4 C19 C24 C23 177.1(7) . . . . ?
N4 C19 C24 N3 -3.4(9) . . . . ?
N5 C27 C30 C29 -14(3) . . . . ?
N5 C27 C30 C29A 15(3) . . . . ?
N5 C27 O9 Cd2 126.8(13) . . . . ?
N5 C28 C29 C30 -40(5) . . . . ?
N5 C28A C29A C30 34(5) . . . . ?
C31A N5 C28A C29A 172(3) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1571853'
_audit_update_record             
;
2017-10-09 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H9 N2 O5 Zn'
_chemical_formula_sum            'C13 H9 N2 O5 Zn'
_chemical_formula_weight         338.59
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.148(7)
_cell_length_b                   9.069(5)
_cell_length_c                   18.047(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.517(10)
_cell_angle_gamma                90
_cell_volume                     1933.1(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2581
_cell_measurement_temperature    173
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3365
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.724
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2362
_reflns_number_total             3365
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.050
_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)+(0.1792P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.682(7)
 0.318(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
5.a Riding coordinates:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.49770(7) 0.89742(9) -0.20700(4) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.5311(5) 0.9198(6) 0.1607(3) 0.0336(13) Uani 1 1 d . . . . .
C2 C 0.6447(6) 0.6133(7) -0.0299(4) 0.0212(15) Uani 1 1 d . . . . .
N2 N 0.6953(5) 0.5626(7) -0.0873(3) 0.0272(14) Uani 1 1 d . . . . .
C1 C 0.6554(6) 0.6499(9) -0.1485(4) 0.0267(17) Uani 1 1 d . . . . .
H1 H 0.677592 0.640852 -0.195417 0.032 Uiso 1 1 calc R . . . .
N1 N 0.5825(5) 0.7486(7) -0.1361(3) 0.0252(14) Uani 1 1 d . . . . .
C3 C 0.5744(6) 0.7277(8) -0.0612(4) 0.0220(15) Uani 1 1 d . . . . .
C5 C 0.5217(6) 0.7633(7) 0.0554(4) 0.0215(15) Uani 1 1 d . . . . .
C4 C 0.5095(6) 0.8036(8) -0.0200(4) 0.0267(16) Uani 1 1 d . . . . .
H4 H 0.458926 0.879751 -0.042463 0.032 Uiso 1 1 calc R . . . .
C7 C 0.6576(6) 0.5738(9) 0.0446(4) 0.0273(17) Uani 1 1 d . . . . .
H7 H 0.707978 0.496646 0.066015 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5947(6) 0.6498(8) 0.0893(4) 0.0241(16) Uani 1 1 d . . . . .
C10 C 0.7697(6) 0.4367(9) -0.0826(5) 0.0318(18) Uani 1 1 d . . . . .
H10A H 0.771138 0.404306 -0.134736 0.038 Uiso 1 1 calc R . . . .
H10B H 0.739358 0.354394 -0.057266 0.038 Uiso 1 1 calc R . . . .
C11 C 0.8901(6) 0.4705(9) -0.0386(4) 0.0294(17) Uani 1 1 d . . . . .
C13 C 0.9362(7) 0.3928(10) 0.0276(5) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.893861 0.320849 0.047354 0.052 Uiso 1 1 calc R . . . .
C12 C 0.9514(8) 0.5741(10) -0.0639(5) 0.043(2) Uani 1 1 d . . . . .
H12 H 0.916919 0.627567 -0.108613 0.051 Uiso 1 1 calc R . . . .
C9 C 0.6041(8) 0.6070(10) 0.1691(5) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.5144(5) 0.6017(6) 0.1909(3) 0.0364(14) Uani 1 1 d . . . . .
O4 O 0.7062(9) 0.6038(17) 0.2096(5) 0.058(5) Uani 0.70(3) 1 d . . P A 1
O1 O 0.3640(5) 0.8898(6) 0.0786(4) 0.0412(15) Uani 1 1 d . . . . .
C8 C 0.4666(7) 0.8620(8) 0.1037(4) 0.0299(18) Uani 1 1 d . U . . .
O1W O 0.3389(5) 0.8223(7) -0.2209(4) 0.0462(16) Uani 1 1 d . . . . .
H1WA H 0.292068 0.884416 -0.213583 0.069 Uiso 1 1 d R . . . .
H1WB H 0.332668 0.751386 -0.191983 0.069 Uiso 1 1 d R . . . .
O4A O 0.6831(18) 0.497(3) 0.1952(12) 0.046(9) Uani 0.30(3) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.925(5) 3_675 ?
Zn1 N1 1.976(6) . ?
Zn1 O3 1.900(5) 4_575 ?
Zn1 O1W 2.006(6) . ?
O2 C8 1.253(10) . ?
C2 N2 1.401(9) . ?
C2 C3 1.378(10) . ?
C2 C7 1.364(10) . ?
N2 C1 1.354(10) . ?
N2 C10 1.447(9) . ?
C1 N1 1.315(9) . ?
N1 C3 1.390(9) . ?
C3 C4 1.388(9) . ?
C5 C4 1.383(10) . ?
C5 C6 1.402(10) . ?
C5 C8 1.510(9) . ?
C7 C6 1.414(10) . ?
C6 C9 1.469(11) . ?
C10 C11 1.523(10) . ?
C11 C13 1.388(11) . ?
C11 C12 1.344(11) . ?
C13 C12 1.401(12) 3_765 ?
C9 O3 1.243(11) . ?
C9 O4 1.285(13) . ?
C9 O4A 1.39(2) . ?
O1 C8 1.249(10) . ?

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
O2 Zn1 N1 115.3(2) 3_675 . ?
O2 Zn1 O1W 94.6(3) 3_675 . ?
N1 Zn1 O1W 100.9(3) . . ?
O3 Zn1 O2 119.3(2) 4_575 3_675 ?
O3 Zn1 N1 118.2(2) 4_575 . ?
O3 Zn1 O1W 101.4(3) 4_575 . ?
C8 O2 Zn1 125.1(5) . 3_675 ?
C3 C2 N2 106.2(6) . . ?
C7 C2 N2 132.3(7) . . ?
C7 C2 C3 121.3(7) . . ?
C2 N2 C10 126.3(6) . . ?
C1 N2 C2 106.0(6) . . ?
C1 N2 C10 127.6(6) . . ?
N1 C1 N2 112.7(6) . . ?
C1 N1 Zn1 128.6(5) . . ?
C1 N1 C3 106.0(6) . . ?
C3 N1 Zn1 125.3(5) . . ?
C2 C3 N1 108.9(6) . . ?
C2 C3 C4 121.9(7) . . ?
C4 C3 N1 129.2(7) . . ?
C4 C5 C6 122.4(6) . . ?
C4 C5 C8 116.8(6) . . ?
C6 C5 C8 120.3(6) . . ?
C5 C4 C3 116.9(7) . . ?
C2 C7 C6 118.8(7) . . ?
C5 C6 C7 118.7(6) . . ?
C5 C6 C9 121.2(7) . . ?
C7 C6 C9 120.1(7) . . ?
N2 C10 C11 112.5(6) . . ?
C13 C11 C10 119.5(7) . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 C13 120.2(7) . . ?
C11 C13 C12 116.6(8) . 3_765 ?
C11 C12 C13 123.2(8) . 3_765 ?
O3 C9 C6 116.6(8) . . ?
O3 C9 O4 128.3(9) . . ?
O3 C9 O4A 116.9(12) . . ?
O4 C9 C6 114.1(9) . . ?
O4A C9 C6 114.3(12) . . ?
C9 O3 Zn1 127.4(6) . 4_576 ?
O2 C8 C5 116.5(7) . . ?
O1 C8 O2 126.3(7) . . ?
O1 C8 C5 116.8(7) . . ?

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 O2 C8 C5 153.4(5) 3_675 . . . ?
Zn1 O2 C8 O1 -18.7(11) 3_675 . . . ?
Zn1 N1 C3 C2 179.2(5) . . . . ?
Zn1 N1 C3 C4 -0.9(11) . . . . ?
C2 N2 C1 N1 -1.4(8) . . . . ?
C2 N2 C10 C11 -78.9(9) . . . . ?
C2 C3 C4 C5 2.6(10) . . . . ?
C2 C7 C6 C5 -0.3(11) . . . . ?
C2 C7 C6 C9 178.1(7) . . . . ?
N2 C2 C3 N1 -0.7(8) . . . . ?
N2 C2 C3 C4 179.5(6) . . . . ?
N2 C2 C7 C6 178.5(7) . . . . ?
N2 C1 N1 Zn1 -178.4(5) . . . . ?
N2 C1 N1 C3 1.0(8) . . . . ?
N2 C10 C11 C13 118.6(9) . . . . ?
N2 C10 C11 C12 -61.8(10) . . . . ?
C1 N2 C10 C11 105.2(9) . . . . ?
C1 N1 C3 C2 -0.1(8) . . . . ?
C1 N1 C3 C4 179.7(7) . . . . ?
N1 C3 C4 C5 -177.2(7) . . . . ?
C3 C2 N2 C1 1.3(8) . . . . ?
C3 C2 N2 C10 -175.3(7) . . . . ?
C3 C2 C7 C6 1.9(11) . . . . ?
C5 C6 C9 O3 41.1(11) . . . . ?
C5 C6 C9 O4 -128.1(10) . . . . ?
C5 C6 C9 O4A -177.5(15) . . . . ?
C4 C5 C6 C7 -0.2(11) . . . . ?
C4 C5 C6 C9 -178.6(7) . . . . ?
C4 C5 C8 O2 -120.0(8) . . . . ?
C4 C5 C8 O1 52.8(10) . . . . ?
C7 C2 N2 C1 -175.7(8) . . . . ?
C7 C2 N2 C10 7.7(13) . . . . ?
C7 C2 C3 N1 176.7(7) . . . . ?
C7 C2 C3 C4 -3.1(11) . . . . ?
C7 C6 C9 O3 -137.3(8) . . . . ?
C7 C6 C9 O4 53.6(13) . . . . ?
C7 C6 C9 O4A 4.2(17) . . . . ?
C6 C5 C4 C3 -0.9(10) . . . . ?
C6 C5 C8 O2 51.1(10) . . . . ?
C6 C5 C8 O1 -136.0(7) . . . . ?
C6 C9 O3 Zn1 -162.0(5) . . . 4_576 ?
C10 N2 C1 N1 175.1(7) . . . . ?
C10 C11 C13 C12 177.9(8) . . . 3_765 ?
C10 C11 C12 C13 -177.8(8) . . . 3_765 ?
C13 C11 C12 C13 1.8(16) . . . 3_765 ?
C12 C11 C13 C12 -1.7(15) . . . 3_765 ?
O4 C9 O3 Zn1 5.4(15) . . . 4_576 ?
C8 C5 C4 C3 170.0(6) . . . . ?
C8 C5 C6 C7 -170.8(7) . . . . ?
C8 C5 C6 C9 10.8(11) . . . . ?
O4A C9 O3 Zn1 57.6(17) . . . 4_576 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.682(7)
2 0.318(7)


