# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1408057'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H38 Mn2 N6 O10'
_chemical_formula_weight         944.70

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7601(19)
_cell_length_b                   10.129(2)
_cell_length_c                   13.161(3)
_cell_angle_alpha                103.634(4)
_cell_angle_beta                 90.513(4)
_cell_angle_gamma                95.060(4)
_cell_volume                     1258.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             486
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8776
_exptl_absorpt_correction_T_max  0.9013
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7213
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4403
_reflns_number_gt                3618
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

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 -0.076 0.036 0.407 506 137 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1435P)²+2.8480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4403
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.2362
_refine_ls_wR_factor_gt          0.2272
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8950(6) 0.3298(7) 0.4873(5) 0.0512(15) Uani 1 1 d . . .
H1 H 0.9239 0.2742 0.5220 0.061 Uiso 1 1 d R . .
C2 C 0.9696(6) 0.3390(7) 0.4034(5) 0.0546(16) Uani 1 1 d . A .
H2 H 1.0576 0.3121 0.3897 0.066 Uiso 1 1 calc R . .
C3 C 0.7708(6) 0.4190(8) 0.3930(5) 0.0553(17) Uani 1 1 d . A .
H3 H 0.6986 0.4583 0.3685 0.066 Uiso 1 1 calc R . .
C4 C 0.9207(4) 0.4525(10) 0.2488(3) 0.038(4) Uani 0.470(10) 1 d PG A 1
C5 C 1.0553(4) 0.4893(8) 0.2259(3) 0.038(7) Uani 0.470(10) 1 d PG A 1
H5 H 1.1262 0.4944 0.2747 0.046 Uiso 0.470(10) 1 calc PR A 1
C6 C 1.0841(4) 0.5186(8) 0.1298(4) 0.040(7) Uani 0.470(10) 1 d PG A 1
H6 H 1.1742 0.5433 0.1144 0.048 Uiso 0.470(10) 1 calc PR A 1
C7 C 0.9782(5) 0.5111(10) 0.0568(4) 0.041(4) Uani 0.470(10) 1 d PG . 1
C8 C 0.8435(4) 0.4742(12) 0.0798(5) 0.053(4) Uani 0.470(10) 1 d PG A 1
H8 H 0.7726 0.4692 0.0309 0.064 Uiso 0.470(10) 1 calc PR A 1
C9 C 0.8148(3) 0.4449(12) 0.1758(4) 0.051(4) Uani 0.470(10) 1 d PG A 1
H9 H 0.7247 0.4203 0.1912 0.062 Uiso 0.470(10) 1 calc PR A 1
C4' C 0.9259(5) 0.3993(10) 0.2392(4) 0.039(3) Uani 0.530(10) 1 d PG A 2
C5' C 1.0512(4) 0.4697(8) 0.2271(3) 0.038(6) Uani 0.530(10) 1 d PG A 2
H5' H 1.1143 0.4975 0.2831 0.045 Uiso 0.530(10) 1 calc PR A 2
C6' C 1.0822(3) 0.4985(8) 0.1312(3) 0.038(6) Uani 0.530(10) 1 d PG A 2
H6' H 1.1660 0.5456 0.1231 0.046 Uiso 0.530(10) 1 calc PR A 2
C7' C 0.9879(5) 0.4569(9) 0.0475(3) 0.042(3) Uani 0.530(10) 1 d PG . 2
C8' C 0.8626(6) 0.3865(11) 0.0597(4) 0.049(3) Uani 0.530(10) 1 d PG A 2
H8' H 0.7995 0.3587 0.0037 0.059 Uiso 0.530(10) 1 calc PR A 2
C9' C 0.8316(6) 0.3577(11) 0.1555(5) 0.048(3) Uani 0.530(10) 1 d PG A 2
H9' H 0.7478 0.3107 0.1637 0.057 Uiso 0.530(10) 1 calc PR A 2
C10 C 0.3888(5) 0.3345(5) 0.3692(4) 0.0293(10) Uani 1 1 d . . .
C11 C 0.3247(5) 0.1955(5) 0.3177(4) 0.0271(10) Uani 1 1 d . . .
C12 C 0.3511(5) 0.0848(5) 0.3586(4) 0.0280(10) Uani 1 1 d . . .
H12 H 0.4094 0.0980 0.4171 0.034 Uiso 1 1 calc R . .
C13 C 0.2914(5) -0.0437(5) 0.3127(4) 0.0283(10) Uani 1 1 d . . .
C14 C 0.2046(5) -0.0653(5) 0.2248(4) 0.0307(11) Uani 1 1 d . . .
H14 H 0.1652 -0.1527 0.1940 0.037 Uiso 1 1 calc R . .
C15 C 0.1766(5) 0.0447(5) 0.1826(4) 0.0310(11) Uani 1 1 d . A .
C16 C 0.2367(5) 0.1734(5) 0.2298(4) 0.0317(11) Uani 1 1 d . . .
H16 H 0.2182 0.2470 0.2025 0.038 Uiso 1 1 calc R . .
C17 C 0.3234(5) -0.1634(5) 0.3559(4) 0.0305(11) Uani 1 1 d . . .
C18 C 0.0848(6) 0.0216(5) 0.0881(4) 0.0385(13) Uani 1 1 d . . .
C19 C 0.0779(16) -0.0972(13) 0.0144(12) 0.052(4) Uani 0.470(10) 1 d P A 1
H19 H 0.1307 -0.1659 0.0235 0.062 Uiso 0.470(10) 1 calc PR A 1
C20 C -0.0042(16) -0.1179(14) -0.0722(12) 0.056(4) Uani 0.470(10) 1 d P . 1
H20 H -0.0055 -0.2001 -0.1221 0.067 Uiso 0.470(10) 1 calc PR A 1
C19' C -0.0141(14) -0.0807(11) 0.0672(10) 0.047(3) Uani 0.530(10) 1 d P A 2
H19' H -0.0234 -0.1395 0.1119 0.057 Uiso 0.530(10) 1 calc PR A 2
C20' C -0.1015(15) -0.1025(12) -0.0163(10) 0.054(4) Uani 0.530(10) 1 d P . 2
H20' H -0.1731 -0.1717 -0.0258 0.065 Uiso 0.530(10) 1 calc PR A 2
Mn1 Mn 0.58850(7) 0.36530(6) 0.58039(5) 0.0253(3) Uani 1 1 d . . .
N1 N 0.7707(5) 0.3787(5) 0.4803(4) 0.0423(11) Uani 1 1 d . A .
N2 N 0.8902(5) 0.3959(6) 0.3428(4) 0.0507(13) Uani 1 1 d . . .
O1 O 0.4578(5) 0.3497(4) 0.4503(3) 0.0600(13) Uani 1 1 d . A .
O2 O 0.3709(5) 0.4319(3) 0.3271(3) 0.0449(10) Uani 1 1 d . . .
O3 O 0.3863(4) -0.1392(4) 0.4435(3) 0.0444(10) Uani 1 1 d . . .
O4 O 0.2913(4) -0.2819(3) 0.3041(3) 0.0391(9) Uani 1 1 d . . .
O5 O 0.40(5) 0.32(7) 0.66(4) 0.09(9) Uani 0.470(10) 1 d P A 1
N3 N 0.201(2) 0.156(2) 0.653(2) 0.114(7) Uani 0.470(10) 1 d P A 1
C23 C 0.330(14) 0.216(15) 0.638(9) 0.104(18) Uani 0.470(10) 1 d P A 1
H23 H 0.3782 0.1502 0.5958 0.125 Uiso 0.470(10) 1 calc PR A 1
C22 C 0.166(3) 0.014(3) 0.606(2) 0.126(9) Uani 0.470(10) 1 d P A 1
H22A H 0.2473 -0.0267 0.5778 0.189 Uiso 0.470(10) 1 calc PR A 1
H22B H 0.0982 0.0041 0.5514 0.189 Uiso 0.470(10) 1 calc PR A 1
H22C H 0.1306 -0.0312 0.6583 0.189 Uiso 0.470(10) 1 calc PR A 1
C21 C 0.098(3) 0.227(3) 0.714(2) 0.129(10) Uani 0.470(10) 1 d P A 1
H21A H 0.1391 0.3107 0.7570 0.194 Uiso 0.470(10) 1 calc PR A 1
H21B H 0.0557 0.1711 0.7566 0.194 Uiso 0.470(10) 1 calc PR A 1
H21C H 0.0293 0.2456 0.6675 0.194 Uiso 0.470(10) 1 calc PR A 1
O5' O 0.40(4) 0.32(6) 0.66(3) 0.09(8) Uani 0.530(10) 1 d P A 2
N3' N 0.275(2) 0.143(2) 0.7353(18) 0.116(6) Uani 0.530(10) 1 d P A 2
C23' C 0.352(13) 0.197(14) 0.665(8) 0.104(16) Uani 0.530(10) 1 d P A 2
H23' H 0.3738 0.1301 0.6078 0.124 Uiso 0.530(10) 1 calc PR A 2
C22' C 0.238(3) -0.003(3) 0.712(2) 0.127(8) Uani 0.530(10) 1 d P A 2
H22D H 0.1420 -0.0223 0.6925 0.191 Uiso 0.530(10) 1 calc PR A 2
H22E H 0.2556 -0.0363 0.7733 0.191 Uiso 0.530(10) 1 calc PR A 2
H22F H 0.2919 -0.0475 0.6559 0.191 Uiso 0.530(10) 1 calc PR A 2
C21' C 0.225(3) 0.217(3) 0.831(2) 0.136(9) Uani 0.530(10) 1 d P A 2
H21D H 0.2229 0.3111 0.8295 0.203 Uiso 0.530(10) 1 calc PR A 2
H21E H 0.2841 0.2105 0.8880 0.203 Uiso 0.530(10) 1 calc PR A 2
H21F H 0.1333 0.1794 0.8409 0.203 Uiso 0.530(10) 1 calc PR 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
C1 C2 1.345(9) . ?
C1 N1 1.361(8) . ?
C1 H1 0.8674 . ?
C2 N2 1.362(8) . ?
C2 H2 0.9300 . ?
C3 N1 1.308(7) . ?
C3 N2 1.356(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C4 N2 1.502(7) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C7 1.529(10) 2_765 ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C4' C5' 1.3900 . ?
C4' C9' 1.3901 . ?
C4' N2 1.417(6) . ?
C5' C6' 1.3900 . ?
C5' H5' 0.9300 . ?
C6' C7' 1.3900 . ?
C6' H6' 0.9300 . ?
C7' C8' 1.3900 . ?
C7' C7' 1.694(11) 2_765 ?
C8' C9' 1.3900 . ?
C8' H8' 0.9300 . ?
C9' H9' 0.9300 . ?
C10 O1 1.228(6) . ?
C10 O2 1.264(6) . ?
C10 C11 1.490(6) . ?
C11 C12 1.395(6) . ?
C11 C16 1.398(6) . ?
C12 C13 1.374(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(6) . ?
C13 C17 1.509(6) . ?
C14 C15 1.403(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(7) . ?
C15 C18 1.487(6) . ?
C16 H16 0.9300 . ?
C17 O4 1.244(6) . ?
C17 O3 1.263(6) . ?
C17 Mn1 2.595(5) 2_656 ?
C18 C19' 1.329(13) . ?
C18 C19 1.351(15) . ?
C18 C20 1.357(14) 2 ?
C18 C20' 1.392(13) 2 ?
C19 C20 1.352(18) . ?
C19 H19 0.9300 . ?
C20 C18 1.357(14) 2 ?
C20 H20 0.9300 . ?
C19' C20' 1.348(15) . ?
C19' H19' 0.9300 . ?
C20' C18 1.392(13) 2 ?
C20' H20' 0.9300 . ?
Mn1 O1 2.093(4) . ?
Mn1 O2 2.128(4) 2_666 ?
Mn1 O5 2.2(4) . ?
Mn1 O5' 2.2(4) . ?
Mn1 N1 2.236(5) . ?
Mn1 O4 2.269(3) 2_656 ?
Mn1 O3 2.273(4) 2_656 ?
Mn1 C17 2.595(5) 2_656 ?
O2 Mn1 2.128(3) 2_666 ?
O3 Mn1 2.273(4) 2_656 ?
O4 Mn1 2.269(3) 2_656 ?
O5 C23 1.2(7) . ?
N3 C23 1.38(15) . ?
N3 C21 1.42(3) . ?
N3 C22 1.44(3) . ?
C23 H23 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O5' C23' 1.3(6) . ?
N3' C23' 1.38(11) . ?
N3' C21' 1.42(3) . ?
N3' C22' 1.45(3) . ?
C23' H23' 0.9300 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 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
C2 C1 N1 110.4(5) . . ?
C2 C1 H1 114.0 . . ?
N1 C1 H1 132.4 . . ?
C1 C2 N2 106.0(5) . . ?
C1 C2 H2 127.0 . . ?
N2 C2 H2 127.0 . . ?
N1 C3 N2 111.0(5) . . ?
N1 C3 H3 124.5 . . ?
N2 C3 H3 124.5 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 N2 120.8(3) . . ?
C9 C4 N2 118.3(3) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C7 115.3(6) . 2_765 ?
C8 C7 C7 120.4(5) . 2_765 ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C5' C4' C9' 120.0 . . ?
C5' C4' N2 116.8(4) . . ?
C9' C4' N2 122.1(4) . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C7' C6' C5' 120.0 . . ?
C7' C6' H6' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C7' C8' 120.0 . . ?
C6' C7' C7' 114.3(6) . 2_765 ?
C8' C7' C7' 122.3(5) . 2_765 ?
C9' C8' C7' 120.0 . . ?
C9' C8' H8' 120.0 . . ?
C7' C8' H8' 120.0 . . ?
C8' C9' C4' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C4' C9' H9' 120.0 . . ?
O1 C10 O2 122.6(4) . . ?
O1 C10 C11 118.8(4) . . ?
O2 C10 C11 118.6(4) . . ?
C12 C11 C16 118.9(4) . . ?
C12 C11 C10 119.6(4) . . ?
C16 C11 C10 121.4(4) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 C17 119.9(4) . . ?
C14 C13 C17 119.6(4) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 C18 121.1(4) . . ?
C14 C15 C18 120.1(4) . . ?
C15 C16 C11 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
O4 C17 O3 121.8(4) . . ?
O4 C17 C13 120.0(4) . . ?
O3 C17 C13 118.2(4) . . ?
O4 C17 Mn1 61.0(2) . 2_656 ?
O3 C17 Mn1 61.2(2) . 2_656 ?
C13 C17 Mn1 172.2(4) . 2_656 ?
C19' C18 C19 50.4(8) . . ?
C19' C18 C20 95.6(9) . 2 ?
C19 C18 C20 117.2(9) . 2 ?
C19' C18 C20' 117.3(8) . 2 ?
C19 C18 C20' 94.2(9) . 2 ?
C20 C18 C20' 52.0(8) 2 2 ?
C19' C18 C15 120.9(6) . . ?
C19 C18 C15 121.0(6) . . ?
C20 C18 C15 121.7(7) 2 . ?
C20' C18 C15 121.7(7) 2 . ?
C18 C19 C20 121.2(11) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C18 121.6(12) . 2 ?
C19 C20 H20 119.2 . . ?
C18 C20 H20 119.2 2 . ?
C18 C19' C20' 122.5(10) . . ?
C18 C19' H19' 118.7 . . ?
C20' C19' H19' 118.7 . . ?
C19' C20' C18 120.0(11) . 2 ?
C19' C20' H20' 120.0 . . ?
C18 C20' H20' 120.0 2 . ?
O1 Mn1 O2 113.60(15) . 2_666 ?
O1 Mn1 O5 85(10) . . ?
O2 Mn1 O5 95(10) 2_666 . ?
O1 Mn1 O5' 85(10) . . ?
O2 Mn1 O5' 96(10) 2_666 . ?
O5 Mn1 O5' 1(10) . . ?
O1 Mn1 N1 89.7(2) . . ?
O2 Mn1 N1 94.37(18) 2_666 . ?
O5 Mn1 N1 170(10) . . ?
O5' Mn1 N1 170(10) . . ?
O1 Mn1 O4 154.68(15) . 2_656 ?
O2 Mn1 O4 91.36(13) 2_666 2_656 ?
O5 Mn1 O4 89(10) . 2_656 ?
O5' Mn1 O4 88(10) . 2_656 ?
N1 Mn1 O4 92.63(16) . 2_656 ?
O1 Mn1 O3 97.28(15) . 2_656 ?
O2 Mn1 O3 149.04(14) 2_666 2_656 ?
O5 Mn1 O3 85(10) . 2_656 ?
O5' Mn1 O3 84(10) . 2_656 ?
N1 Mn1 O3 87.70(17) . 2_656 ?
O4 Mn1 O3 57.68(12) 2_656 2_656 ?
O1 Mn1 C17 126.09(15) . 2_656 ?
O2 Mn1 C17 119.94(15) 2_666 2_656 ?
O5 Mn1 C17 84(10) . 2_656 ?
O5' Mn1 C17 84(10) . 2_656 ?
N1 Mn1 C17 92.06(16) . 2_656 ?
O4 Mn1 C17 28.66(14) 2_656 2_656 ?
O3 Mn1 C17 29.13(14) 2_656 2_656 ?
C3 N1 C1 105.6(5) . . ?
C3 N1 Mn1 125.3(4) . . ?
C1 N1 Mn1 128.4(4) . . ?
C3 N2 C2 106.9(5) . . ?
C3 N2 C4' 130.5(5) . . ?
C2 N2 C4' 121.4(5) . . ?
C3 N2 C4 119.8(5) . . ?
C2 N2 C4 132.4(5) . . ?
C4' N2 C4 20.68(9) . . ?
C10 O1 Mn1 174.8(5) . . ?
C10 O2 Mn1 118.1(3) . 2_666 ?
C17 O3 Mn1 89.7(3) . 2_656 ?
C17 O4 Mn1 90.4(3) . 2_656 ?
C23 O5 Mn1 126(10) . . ?
C23 N3 C21 124(7) . . ?
C23 N3 C22 119(7) . . ?
C21 N3 C22 117(2) . . ?
O5 C23 N3 144(10) . . ?
O5 C23 H23 108.2 . . ?
N3 C23 H23 108.2 . . ?
C23' O5' Mn1 126(10) . . ?
C23' N3' C21' 126(6) . . ?
C23' N3' C22' 119(6) . . ?
C21' N3' C22' 115(2) . . ?
O5' C23' N3' 136(10) . . ?
O5' C23' H23' 111.9 . . ?
N3' C23' H23' 111.9 . . ?
N3' C22' H22D 109.5 . . ?
N3' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
N3' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
N3' C21' H21D 109.5 . . ?
N3' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
N3' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 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
N1 C1 C2 N2 0.3(8) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
N2 C4 C5 C6 168.7(7) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C7 -156.8(12) . . . 2_765 ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C7 C8 C9 155.6(13) 2_765 . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
N2 C4 C9 C8 -169.0(7) . . . . ?
C9' C4' C5' C6' 0.0 . . . . ?
N2 C4' C5' C6' -168.5(7) . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
C5' C6' C7' C8' 0.0 . . . . ?
C5' C6' C7' C7' 159.7(11) . . . 2_765 ?
C6' C7' C8' C9' 0.0 . . . . ?
C7' C7' C8' C9' -158.0(12) 2_765 . . . ?
C7' C8' C9' C4' 0.0 . . . . ?
C5' C4' C9' C8' 0.0 . . . . ?
N2 C4' C9' C8' 167.8(8) . . . . ?
O1 C10 C11 C12 -4.0(7) . . . . ?
O2 C10 C11 C12 175.4(5) . . . . ?
O1 C10 C11 C16 175.1(5) . . . . ?
O2 C10 C11 C16 -5.5(7) . . . . ?
C16 C11 C12 C13 0.1(7) . . . . ?
C10 C11 C12 C13 179.2(4) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C11 C12 C13 C17 178.4(4) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C17 C13 C14 C15 -178.5(5) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C13 C14 C15 C18 179.5(5) . . . . ?
C14 C15 C16 C11 0.4(8) . . . . ?
C18 C15 C16 C11 -179.1(5) . . . . ?
C12 C11 C16 C15 -0.5(8) . . . . ?
C10 C11 C16 C15 -179.6(5) . . . . ?
C12 C13 C17 O4 -166.5(5) . . . . ?
C14 C13 C17 O4 11.6(7) . . . . ?
C12 C13 C17 O3 11.7(7) . . . . ?
C14 C13 C17 O3 -170.3(5) . . . . ?
C12 C13 C17 Mn1 -71(3) . . . 2_656 ?
C14 C13 C17 Mn1 107(3) . . . 2_656 ?
C16 C15 C18 C19' -152.3(9) . . . . ?
C14 C15 C18 C19' 28.3(11) . . . . ?
C16 C15 C18 C19 148.2(10) . . . . ?
C14 C15 C18 C19 -31.3(12) . . . . ?
C16 C15 C18 C20 -32.0(12) . . . 2 ?
C14 C15 C18 C20 148.5(10) . . . 2 ?
C16 C15 C18 C20' 30.0(11) . . . 2 ?
C14 C15 C18 C20' -149.4(9) . . . 2 ?
C19' C18 C19 C20 74.5(16) . . . . ?
C20 C18 C19 C20 1(2) 2 . . . ?
C20' C18 C19 C20 -47.9(18) 2 . . . ?
C15 C18 C19 C20 -179.2(13) . . . . ?
C18 C19 C20 C18 -1(3) . . . 2 ?
C19 C18 C19' C20' -75.3(15) . . . . ?
C20 C18 C19' C20' 45.8(17) 2 . . . ?
C20' C18 C19' C20' -4(2) 2 . . . ?
C15 C18 C19' C20' 178.2(11) . . . . ?
C18 C19' C20' C18 4(2) . . . 2 ?
N2 C3 N1 C1 0.9(8) . . . . ?
N2 C3 N1 Mn1 -170.5(4) . . . . ?
C2 C1 N1 C3 -0.7(8) . . . . ?
C2 C1 N1 Mn1 170.3(5) . . . . ?
O1 Mn1 N1 C3 23.4(6) . . . . ?
O2 Mn1 N1 C3 -90.3(6) 2_666 . . . ?
O5 Mn1 N1 C3 81(79) . . . . ?
O5' Mn1 N1 C3 84(65) . . . . ?
O4 Mn1 N1 C3 178.2(6) 2_656 . . . ?
O3 Mn1 N1 C3 120.7(6) 2_656 . . . ?
C17 Mn1 N1 C3 149.5(6) 2_656 . . . ?
O1 Mn1 N1 C1 -146.0(5) . . . . ?
O2 Mn1 N1 C1 100.4(5) 2_666 . . . ?
O5 Mn1 N1 C1 -89(79) . . . . ?
O5' Mn1 N1 C1 -85(65) . . . . ?
O4 Mn1 N1 C1 8.8(5) 2_656 . . . ?
O3 Mn1 N1 C1 -48.7(5) 2_656 . . . ?
C17 Mn1 N1 C1 -19.9(5) 2_656 . . . ?
N1 C3 N2 C2 -0.7(8) . . . . ?
N1 C3 N2 C4' 167.0(7) . . . . ?
N1 C3 N2 C4 -171.2(6) . . . . ?
C1 C2 N2 C3 0.2(8) . . . . ?
C1 C2 N2 C4' -168.9(6) . . . . ?
C1 C2 N2 C4 169.1(7) . . . . ?
C5' C4' N2 C3 133.1(7) . . . . ?
C9' C4' N2 C3 -35.1(11) . . . . ?
C5' C4' N2 C2 -60.7(9) . . . . ?
C9' C4' N2 C2 131.1(6) . . . . ?
C5' C4' N2 C4 67.5(3) . . . . ?
C9' C4' N2 C4 -100.7(4) . . . . ?
C5 C4 N2 C3 149.1(6) . . . . ?
C9 C4 N2 C3 -42.0(8) . . . . ?
C5 C4 N2 C2 -18.6(11) . . . . ?
C9 C4 N2 C2 150.3(7) . . . . ?
C5 C4 N2 C4' -83.8(4) . . . . ?
C9 C4 N2 C4' 85.1(4) . . . . ?
O2 C10 O1 Mn1 -111(4) . . . . ?
C11 C10 O1 Mn1 68(4) . . . . ?
O2 Mn1 O1 C10 130(4) 2_666 . . . ?
O5 Mn1 O1 C10 -136(19) . . . . ?
O5' Mn1 O1 C10 -135(17) . . . . ?
N1 Mn1 O1 C10 36(4) . . . . ?
O4 Mn1 O1 C10 -60(5) 2_656 . . . ?
O3 Mn1 O1 C10 -52(4) 2_656 . . . ?
C17 Mn1 O1 C10 -57(4) 2_656 . . . ?
O1 C10 O2 Mn1 -17.8(7) . . . 2_666 ?
C11 C10 O2 Mn1 162.8(3) . . . 2_666 ?
O4 C17 O3 Mn1 6.9(5) . . . 2_656 ?
C13 C17 O3 Mn1 -171.2(4) . . . 2_656 ?
O3 C17 O4 Mn1 -7.0(5) . . . 2_656 ?
C13 C17 O4 Mn1 171.1(4) . . . 2_656 ?
O1 Mn1 O5 C23 66(38) . . . . ?
O2 Mn1 O5 C23 179(38) 2_666 . . . ?
O5' Mn1 O5 C23 -40(100) . . . . ?
N1 Mn1 O5 C23 8(100) . . . . ?
O4 Mn1 O5 C23 -90(39) 2_656 . . . ?
O3 Mn1 O5 C23 -32(38) 2_656 . . . ?
C17 Mn1 O5 C23 -61(39) 2_656 . . . ?
Mn1 O5 C23 N3 -165(14) . . . . ?
C21 N3 C23 O5 1(38) . . . . ?
C22 N3 C23 O5 -179(37) . . . . ?
O1 Mn1 O5' C23' 93(33) . . . . ?
O2 Mn1 O5' C23' -154(32) 2_666 . . . ?
O5 Mn1 O5' C23' 167(100) . . . . ?
N1 Mn1 O5' C23' 32(88) . . . . ?
O4 Mn1 O5' C23' -63(32) 2_656 . . . ?
O3 Mn1 O5' C23' -5(31) 2_656 . . . ?
C17 Mn1 O5' C23' -34(31) 2_656 . . . ?
Mn1 O5' C23' N3' 150(17) . . . . ?
C21' N3' C23' O5' 0(33) . . . . ?
C22' N3' C23' O5' 180(31) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.125
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1408059'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H7 Cd0.75 O5'
_chemical_formula_weight         303.47

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   28.298(6)
_cell_length_b                   9.913(2)
_cell_length_c                   10.478(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.775(3)
_cell_angle_gamma                90.00
_cell_volume                     2798.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7791
_exptl_absorpt_correction_T_max  0.8227
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16158
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         28.57
_reflns_number_total             3713
_reflns_number_gt                3239
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;
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 0.000 0.000 0.000 9 6 ' '
2 0.250 -0.020 1.000 263 138 ' '
3 0.500 0.000 1.000 88 26 ' '
4 0.750 -0.021 1.000 263 138 ' '
5 0.000 0.500 0.000 88 25 ' '
6 0.500 0.500 0.000 8 6 ' '
_platon_squeeze_details          
;
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1228P)²+1.0402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3713
_refine_ls_number_parameters     193
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38021(17) 1.0000 0.4787(4) 0.0440(10) Uani 1 2 d S . .
C2 C 0.34765(16) 1.0000 0.5693(4) 0.0413(9) Uani 1 2 d S . .
C3 C 0.29596(17) 1.0000 0.5117(5) 0.0504(12) Uani 1 2 d S . .
H3 H 0.2819 1.0000 0.4190 0.060 Uiso 1 2 calc SR . .
C4 C 0.26558(17) 1.0000 0.5958(5) 0.0500(12) Uani 1 2 d S . .
C5 C 0.28711(19) 1.0000 0.7330(5) 0.0573(14) Uani 1 2 d S . .
H5 H 0.2668 1.0000 0.7880 0.069 Uiso 1 2 calc SR . .
C6 C 0.33831(19) 1.0000 0.7913(4) 0.0492(11) Uani 1 2 d S . .
C7 C 0.36856(16) 1.0000 0.7071(4) 0.0435(10) Uani 1 2 d S . .
H7 H 0.4029 1.0000 0.7442 0.052 Uiso 1 2 calc SR . .
C8 C 0.3605(2) 1.0000 0.9400(5) 0.0552(13) Uani 1 2 d S . .
C9 C 0.21017(18) 1.0000 0.5355(5) 0.0536(11) Uani 1 2 d SU . .
C10 C 0.1867(3) 0.9065(11) 0.4401(8) 0.0626(18) Uani 0.497(7) 1 d PU . 1
H10 H 0.2053 0.8452 0.4085 0.075 Uiso 0.497(7) 1 calc PR . 1
C11 C 0.1354(3) 0.9036(10) 0.3913(8) 0.0633(18) Uani 0.497(7) 1 d PU . 1
H11 H 0.1295 0.8383 0.3294 0.076 Uiso 0.497(7) 1 d PR . 1
C12 C 0.10791(19) 1.0000 0.4346(5) 0.0568(12) Uani 1 2 d SU . .
C13 C 0.05297(16) 1.0000 0.3822(4) 0.0474(11) Uani 1 2 d S . .
C14 C 0.02713(12) 0.8795(4) 0.3575(3) 0.0461(7) Uani 1 1 d . . .
H14 H 0.0443 0.7983 0.3767 0.055 Uiso 1 1 calc R . .
C15 C -0.02457(11) 0.8786(3) 0.3040(3) 0.0403(6) Uani 1 1 d . . .
C16 C -0.04993(15) 1.0000 0.2765(4) 0.0380(8) Uani 1 2 d S . .
H16 H -0.0843 1.0000 0.2392 0.046 Uiso 1 2 calc SR . .
C17 C -0.05265(13) 0.7475(3) 0.2745(3) 0.0471(7) Uani 1 1 d . . .
C10' C 0.1834(3) 0.9121(10) 0.5836(7) 0.0570(16) Uani 0.503(7) 1 d PU . 2
H10' H 0.1990 0.8515 0.6512 0.068 Uiso 0.503(7) 1 calc PR . 2
C11' C 0.1333(3) 0.9144(11) 0.5308(8) 0.0631(18) Uani 0.503(7) 1 d PU . 2
H11' H 0.1152 0.8524 0.5634 0.076 Uiso 0.503(7) 1 calc PR . 2
Cd1 Cd 0.5000 1.0000 0.5000 0.03294(16) Uani 1 4 d S . .
Cd2 Cd 0.400417(10) 1.0000 0.20740(3) 0.03850(15) Uani 1 2 d S . .
O1 O 0.42646(13) 1.0000 0.5359(4) 0.0794(15) Uani 1 2 d S . .
O2 O 0.35903(13) 1.0000 0.3555(3) 0.0543(9) Uani 1 2 d S . .
O3 O 0.33181(14) 1.0000 1.0119(3) 0.0665(11) Uani 1 2 d S . .
O4 O 0.40647(15) 1.0000 0.9898(4) 0.0712(12) Uani 1 2 d S . .
O9 O -0.02953(12) 0.6387(3) 0.3183(3) 0.0668(8) Uani 1 1 d . . .
O10 O -0.09699(10) 0.7464(3) 0.2058(3) 0.0637(8) Uani 1 1 d . . .
O11 O 0.906(2) 0.896(5) 0.853(5) 0.90(4) Uiso 1 1 d . . .
H11B H 0.9160 0.9687 0.8255 1.344 Uiso 1 1 d R . .
H11C H 0.9192 0.8908 0.9379 1.344 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.246(5) . ?
C1 O1 1.262(6) . ?
C1 C2 1.512(6) . ?
C2 C7 1.383(6) . ?
C2 C3 1.402(6) . ?
C3 C4 1.407(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(7) . ?
C4 C9 1.501(7) . ?
C5 C6 1.390(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(6) . ?
C6 C8 1.492(6) . ?
C7 H7 0.9300 . ?
C8 O4 1.246(7) . ?
C8 O3 1.263(7) . ?
C8 Cd2 2.682(5) 1_556 ?
C9 C10' 1.349(9) 6_575 ?
C9 C10' 1.349(9) . ?
C9 C10 1.375(10) . ?
C9 C10 1.375(10) 6_575 ?
C10 C11 1.384(10) . ?
C10 C10 1.85(2) 6_575 ?
C10 H10 0.9300 . ?
C11 C12 1.394(10) . ?
C11 C11 1.91(2) 6_575 ?
C11 H11 0.8953 . ?
C12 C11' 1.345(10) 6_575 ?
C12 C11' 1.345(9) . ?
C12 C11 1.393(10) 6_575 ?
C12 C13 1.482(6) . ?
C13 C14 1.383(4) . ?
C13 C14 1.383(4) 6_575 ?
C14 C15 1.398(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(4) . ?
C15 C17 1.506(5) . ?
C16 C15 1.385(4) 6_575 ?
C16 H16 0.9300 . ?
C17 O10 1.241(4) . ?
C17 O9 1.272(4) . ?
C10' C11' 1.357(10) . ?
C10' C10' 1.743(19) 6_575 ?
C10' H10' 0.9300 . ?
C11' C11' 1.70(2) 6_575 ?
C11' H11' 0.9300 . ?
Cd1 O1 2.225(4) 5_676 ?
Cd1 O1 2.225(4) . ?
Cd1 O9 2.290(3) 8_565 ?
Cd1 O9 2.290(3) 4_556 ?
Cd1 O9 2.290(3) 7_566 ?
Cd1 O9 2.290(3) 3 ?
Cd1 Cd2 3.4735(6) . ?
Cd1 Cd2 3.4736(6) 5_676 ?
Cd2 O2 2.211(3) . ?
Cd2 O4 2.338(4) 1_554 ?
Cd2 O3 2.353(4) 1_554 ?
Cd2 O9 2.401(3) 3 ?
Cd2 O9 2.401(3) 8_565 ?
Cd2 O10 2.443(3) 8_565 ?
Cd2 O10 2.443(3) 3 ?
Cd2 C8 2.682(5) 1_554 ?
O3 Cd2 2.353(4) 1_556 ?
O4 Cd2 2.338(4) 1_556 ?
O9 Cd1 2.290(3) 3_445 ?
O9 Cd2 2.401(3) 3_445 ?
O10 Cd2 2.443(3) 3_445 ?
O11 H11B 0.8499 . ?
O11 H11C 0.8500 . ?

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 C1 O1 126.4(4) . . ?
O2 C1 C2 117.3(4) . . ?
O1 C1 C2 116.3(4) . . ?
C7 C2 C3 120.5(4) . . ?
C7 C2 C1 120.5(4) . . ?
C3 C2 C1 119.0(4) . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 C9 120.7(4) . . ?
C3 C4 C9 119.7(4) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 118.5(4) . . ?
C5 C6 C8 120.5(4) . . ?
C7 C6 C8 120.9(4) . . ?
C2 C7 C6 120.5(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O4 C8 O3 121.9(5) . . ?
O4 C8 C6 119.3(5) . . ?
O3 C8 C6 118.8(5) . . ?
O4 C8 Cd2 60.6(3) . 1_556 ?
O3 C8 Cd2 61.3(3) . 1_556 ?
C6 C8 Cd2 179.9(4) . 1_556 ?
C10' C9 C10' 80.5(8) 6_575 . ?
C10' C9 C10 120.3(6) 6_575 . ?
C10' C9 C10 68.6(5) . . ?
C10' C9 C10 68.6(5) 6_575 6_575 ?
C10' C9 C10 120.3(6) . 6_575 ?
C10 C9 C10 84.7(9) . 6_575 ?
C10' C9 C4 118.4(4) 6_575 . ?
C10' C9 C4 118.4(4) . . ?
C10 C9 C4 121.1(5) . . ?
C10 C9 C4 121.1(5) 6_575 . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 C10 47.7(4) . 6_575 ?
C11 C10 C10 91.2(6) . 6_575 ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C10 H10 130.8 6_575 . ?
C10 C11 C12 119.5(8) . . ?
C10 C11 C11 88.8(6) . 6_575 ?
C12 C11 C11 46.7(4) . 6_575 ?
C10 C11 H11 103.1 . . ?
C12 C11 H11 137.0 . . ?
C11 C11 H11 136.3 6_575 . ?
C11' C12 C11' 78.2(9) 6_575 . ?
C11' C12 C11 65.7(5) 6_575 6_575 ?
C11' C12 C11 116.9(6) . 6_575 ?
C11' C12 C11 116.9(6) 6_575 . ?
C11' C12 C11 65.7(5) . . ?
C11 C12 C11 86.6(8) 6_575 . ?
C11' C12 C13 122.5(5) 6_575 . ?
C11' C12 C13 122.5(5) . . ?
C11 C12 C13 120.4(4) 6_575 . ?
C11 C12 C13 120.4(4) . . ?
C14 C13 C14 119.4(4) . 6_575 ?
C14 C13 C12 120.3(2) . . ?
C14 C13 C12 120.3(2) 6_575 . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 C17 120.0(3) . . ?
C14 C15 C17 120.7(3) . . ?
C15 C16 C15 120.5(4) 6_575 . ?
C15 C16 H16 119.7 6_575 . ?
C15 C16 H16 119.7 . . ?
O10 C17 O9 121.3(4) . . ?
O10 C17 C15 120.2(3) . . ?
O9 C17 C15 118.5(3) . . ?
C9 C10' C11' 118.2(7) . . ?
C9 C10' C10' 49.8(4) . 6_575 ?
C11' C10' C10' 89.0(6) . 6_575 ?
C9 C10' H10' 120.9 . . ?
C11' C10' H10' 120.9 . . ?
C10' C10' H10' 130.2 6_575 . ?
C12 C11' C10' 124.7(8) . . ?
C12 C11' C11' 50.9(4) . 6_575 ?
C10' C11' C11' 91.0(6) . 6_575 ?
C12 C11' H11' 117.7 . . ?
C10' C11' H11' 117.7 . . ?
C11' C11' H11' 131.4 6_575 . ?
O1 Cd1 O1 180.0 5_676 . ?
O1 Cd1 O9 88.98(12) 5_676 8_565 ?
O1 Cd1 O9 91.03(12) . 8_565 ?
O1 Cd1 O9 91.02(12) 5_676 4_556 ?
O1 Cd1 O9 88.97(12) . 4_556 ?
O9 Cd1 O9 180.0 8_565 4_556 ?
O1 Cd1 O9 91.02(12) 5_676 7_566 ?
O1 Cd1 O9 88.97(12) . 7_566 ?
O9 Cd1 O9 106.17(17) 8_565 7_566 ?
O9 Cd1 O9 73.83(17) 4_556 7_566 ?
O1 Cd1 O9 88.98(12) 5_676 3 ?
O1 Cd1 O9 91.03(12) . 3 ?
O9 Cd1 O9 73.83(17) 8_565 3 ?
O9 Cd1 O9 106.17(17) 4_556 3 ?
O9 Cd1 O9 180.0 7_566 3 ?
O1 Cd1 Cd2 113.54(11) 5_676 . ?
O1 Cd1 Cd2 66.46(11) . . ?
O9 Cd1 Cd2 43.48(8) 8_565 . ?
O9 Cd1 Cd2 136.52(8) 4_556 . ?
O9 Cd1 Cd2 136.52(8) 7_566 . ?
O9 Cd1 Cd2 43.48(8) 3 . ?
O1 Cd1 Cd2 66.46(11) 5_676 5_676 ?
O1 Cd1 Cd2 113.54(11) . 5_676 ?
O9 Cd1 Cd2 136.52(8) 8_565 5_676 ?
O9 Cd1 Cd2 43.48(8) 4_556 5_676 ?
O9 Cd1 Cd2 43.48(8) 7_566 5_676 ?
O9 Cd1 Cd2 136.52(8) 3 5_676 ?
Cd2 Cd1 Cd2 180.0 . 5_676 ?
O2 Cd2 O4 153.71(14) . 1_554 ?
O2 Cd2 O3 97.92(13) . 1_554 ?
O4 Cd2 O3 55.78(14) 1_554 1_554 ?
O2 Cd2 O9 101.32(11) . 3 ?
O4 Cd2 O9 100.16(11) 1_554 3 ?
O3 Cd2 O9 139.57(8) 1_554 3 ?
O2 Cd2 O9 101.32(11) . 8_565 ?
O4 Cd2 O9 100.16(11) 1_554 8_565 ?
O3 Cd2 O9 139.57(8) 1_554 8_565 ?
O9 Cd2 O9 69.89(13) 3 8_565 ?
O2 Cd2 O10 91.63(7) . 8_565 ?
O4 Cd2 O10 88.96(7) 1_554 8_565 ?
O3 Cd2 O10 90.72(6) 1_554 8_565 ?
O9 Cd2 O10 123.62(9) 3 8_565 ?
O9 Cd2 O10 53.76(9) 8_565 8_565 ?
O2 Cd2 O10 91.63(7) . 3 ?
O4 Cd2 O10 88.96(7) 1_554 3 ?
O3 Cd2 O10 90.72(6) 1_554 3 ?
O9 Cd2 O10 53.76(9) 3 3 ?
O9 Cd2 O10 123.62(9) 8_565 3 ?
O10 Cd2 O10 176.23(14) 8_565 3 ?
O2 Cd2 C8 126.03(15) . 1_554 ?
O4 Cd2 C8 27.68(15) 1_554 1_554 ?
O3 Cd2 C8 28.10(15) 1_554 1_554 ?
O9 Cd2 C8 121.88(11) 3 1_554 ?
O9 Cd2 C8 121.88(11) 8_565 1_554 ?
O10 Cd2 C8 89.81(7) 8_565 1_554 ?
O10 Cd2 C8 89.81(7) 3 1_554 ?
O2 Cd2 Cd1 80.88(9) . . ?
O4 Cd2 Cd1 125.41(10) 1_554 . ?
O3 Cd2 Cd1 178.80(9) 1_554 . ?
O9 Cd2 Cd1 41.00(6) 3 . ?
O9 Cd2 Cd1 41.00(6) 8_565 . ?
O10 Cd2 Cd1 89.32(6) 8_565 . ?
O10 Cd2 Cd1 89.32(6) 3 . ?
C8 Cd2 Cd1 153.09(12) 1_554 . ?
C1 O1 Cd1 143.8(3) . . ?
C1 O2 Cd2 122.4(3) . . ?
C8 O3 Cd2 90.6(3) . 1_556 ?
C8 O4 Cd2 91.7(3) . 1_556 ?
C17 O9 Cd1 145.7(3) . 3_445 ?
C17 O9 Cd2 93.0(2) . 3_445 ?
Cd1 O9 Cd2 95.52(10) 3_445 3_445 ?
C17 O10 Cd2 91.8(2) . 3_445 ?
H11B O11 H11C 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
O2 C1 C2 C7 180.0 . . . . ?
O1 C1 C2 C7 0.000(1) . . . . ?
O2 C1 C2 C3 0.0 . . . . ?
O1 C1 C2 C3 180.0 . . . . ?
C7 C2 C3 C4 0.000(1) . . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C2 C3 C4 C9 180.0 . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C9 C4 C5 C6 180.000(1) . . . . ?
C4 C5 C6 C7 0.000(2) . . . . ?
C4 C5 C6 C8 180.000(1) . . . . ?
C3 C2 C7 C6 0.000(1) . . . . ?
C1 C2 C7 C6 180.000(1) . . . . ?
C5 C6 C7 C2 0.000(1) . . . . ?
C8 C6 C7 C2 180.000(1) . . . . ?
C5 C6 C8 O4 180.000(1) . . . . ?
C7 C6 C8 O4 0.000(2) . . . . ?
C5 C6 C8 O3 0.000(2) . . . . ?
C7 C6 C8 O3 180.000(1) . . . . ?
C5 C6 C8 Cd2 180(100) . . . 1_556 ?
C7 C6 C8 Cd2 0(100) . . . 1_556 ?
C5 C4 C9 C10' 47.3(5) . . . 6_575 ?
C3 C4 C9 C10' -132.7(5) . . . 6_575 ?
C5 C4 C9 C10' -47.3(5) . . . . ?
C3 C4 C9 C10' 132.7(5) . . . . ?
C5 C4 C9 C10 -128.1(5) . . . . ?
C3 C4 C9 C10 51.9(5) . . . . ?
C5 C4 C9 C10 128.1(5) . . . 6_575 ?
C3 C4 C9 C10 -51.9(5) . . . 6_575 ?
C10' C9 C10 C11 1.1(12) 6_575 . . . ?
C10' C9 C10 C11 65.3(9) . . . . ?
C10 C9 C10 C11 -60.3(11) 6_575 . . . ?
C4 C9 C10 C11 176.4(7) . . . . ?
C10' C9 C10 C10 61.4(6) 6_575 . . 6_575 ?
C10' C9 C10 C10 125.6(5) . . . 6_575 ?
C4 C9 C10 C10 -123.3(7) . . . 6_575 ?
C9 C10 C11 C12 3.0(13) . . . . ?
C10 C10 C11 C12 -36.9(8) 6_575 . . . ?
C9 C10 C11 C11 39.9(8) . . . 6_575 ?
C10 C10 C11 C11 0.0 6_575 . . 6_575 ?
C10 C11 C12 C11' -4.9(12) . . . 6_575 ?
C11 C11 C12 C11' -60.4(6) 6_575 . . 6_575 ?
C10 C11 C12 C11' -66.2(9) . . . . ?
C11 C11 C12 C11' -121.7(6) 6_575 . . . ?
C10 C11 C12 C11 55.5(11) . . . 6_575 ?
C10 C11 C12 C13 179.1(7) . . . . ?
C11 C11 C12 C13 123.6(7) 6_575 . . . ?
C11' C12 C13 C14 -138.4(6) 6_575 . . . ?
C11' C12 C13 C14 -41.6(8) . . . . ?
C11 C12 C13 C14 142.7(6) 6_575 . . . ?
C11 C12 C13 C14 37.3(7) . . . . ?
C11' C12 C13 C14 41.6(8) 6_575 . . 6_575 ?
C11' C12 C13 C14 138.4(6) . . . 6_575 ?
C11 C12 C13 C14 -37.3(7) 6_575 . . 6_575 ?
C11 C12 C13 C14 -142.7(6) . . . 6_575 ?
C14 C13 C14 C15 2.1(6) 6_575 . . . ?
C12 C13 C14 C15 -177.9(4) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C13 C14 C15 C17 178.7(3) . . . . ?
C14 C15 C16 C15 -1.3(6) . . . 6_575 ?
C17 C15 C16 C15 179.6(2) . . . 6_575 ?
C16 C15 C17 O10 12.0(5) . . . . ?
C14 C15 C17 O10 -167.2(3) . . . . ?
C16 C15 C17 O9 -169.9(3) . . . . ?
C14 C15 C17 O9 10.9(5) . . . . ?
C10' C9 C10' C11' 61.4(9) 6_575 . . . ?
C10 C9 C10' C11' -66.7(8) . . . . ?
C10 C9 C10' C11' 3.2(11) 6_575 . . . ?
C4 C9 C10' C11' 178.6(7) . . . . ?
C10 C9 C10' C10' -128.0(5) . . . 6_575 ?
C10 C9 C10' C10' -58.2(6) 6_575 . . 6_575 ?
C4 C9 C10' C10' 117.2(6) . . . 6_575 ?
C11' C12 C11' C10' -57.6(10) 6_575 . . . ?
C11 C12 C11' C10' -2.9(12) 6_575 . . . ?
C11 C12 C11' C10' 69.4(9) . . . . ?
C13 C12 C11' C10' -178.8(7) . . . . ?
C11 C12 C11' C11' 54.7(5) 6_575 . . 6_575 ?
C11 C12 C11' C11' 127.0(5) . . . 6_575 ?
C13 C12 C11' C11' -121.2(6) . . . 6_575 ?
C9 C10' C11' C12 -1.1(13) . . . . ?
C10' C10' C11' C12 40.9(8) 6_575 . . . ?
C9 C10' C11' C11' -42.1(7) . . . 6_575 ?
C10' C10' C11' C11' 0.000(1) 6_575 . . 6_575 ?
O1 Cd1 Cd2 O2 180.0 5_676 . . . ?
O1 Cd1 Cd2 O2 0.0 . . . . ?
O9 Cd1 Cd2 O2 119.19(13) 8_565 . . . ?
O9 Cd1 Cd2 O2 -60.81(13) 4_556 . . . ?
O9 Cd1 Cd2 O2 60.81(13) 7_566 . . . ?
O9 Cd1 Cd2 O2 -119.19(13) 3 . . . ?
Cd2 Cd1 Cd2 O2 -177.9(14) 5_676 . . . ?
O1 Cd1 Cd2 O4 0.0 5_676 . . 1_554 ?
O1 Cd1 Cd2 O4 180.0 . . . 1_554 ?
O9 Cd1 Cd2 O4 -60.81(13) 8_565 . . 1_554 ?
O9 Cd1 Cd2 O4 119.19(13) 4_556 . . 1_554 ?
O9 Cd1 Cd2 O4 -119.19(13) 7_566 . . 1_554 ?
O9 Cd1 Cd2 O4 60.81(13) 3 . . 1_554 ?
Cd2 Cd1 Cd2 O4 2.1(14) 5_676 . . 1_554 ?
O1 Cd1 Cd2 O3 179.999(2) 5_676 . . 1_554 ?
O1 Cd1 Cd2 O3 -0.001(2) . . . 1_554 ?
O9 Cd1 Cd2 O3 119.19(13) 8_565 . . 1_554 ?
O9 Cd1 Cd2 O3 -60.81(13) 4_556 . . 1_554 ?
O9 Cd1 Cd2 O3 60.80(13) 7_566 . . 1_554 ?
O9 Cd1 Cd2 O3 -119.20(13) 3 . . 1_554 ?
Cd2 Cd1 Cd2 O3 -177.9(14) 5_676 . . 1_554 ?
O1 Cd1 Cd2 O9 -60.81(13) 5_676 . . 3 ?
O1 Cd1 Cd2 O9 119.19(13) . . . 3 ?
O9 Cd1 Cd2 O9 -121.6(3) 8_565 . . 3 ?
O9 Cd1 Cd2 O9 58.4(3) 4_556 . . 3 ?
O9 Cd1 Cd2 O9 180.0 7_566 . . 3 ?
Cd2 Cd1 Cd2 O9 -58.7(14) 5_676 . . 3 ?
O1 Cd1 Cd2 O9 60.81(13) 5_676 . . 8_565 ?
O1 Cd1 Cd2 O9 -119.19(13) . . . 8_565 ?
O9 Cd1 Cd2 O9 180.000(1) 4_556 . . 8_565 ?
O9 Cd1 Cd2 O9 -58.4(3) 7_566 . . 8_565 ?
O9 Cd1 Cd2 O9 121.6(3) 3 . . 8_565 ?
Cd2 Cd1 Cd2 O9 62.9(14) 5_676 . . 8_565 ?
O1 Cd1 Cd2 O10 88.24(7) 5_676 . . 8_565 ?
O1 Cd1 Cd2 O10 -91.76(7) . . . 8_565 ?
O9 Cd1 Cd2 O10 27.43(15) 8_565 . . 8_565 ?
O9 Cd1 Cd2 O10 -152.57(15) 4_556 . . 8_565 ?
O9 Cd1 Cd2 O10 -30.95(14) 7_566 . . 8_565 ?
O9 Cd1 Cd2 O10 149.05(14) 3 . . 8_565 ?
Cd2 Cd1 Cd2 O10 90.4(14) 5_676 . . 8_565 ?
O1 Cd1 Cd2 O10 -88.24(7) 5_676 . . 3 ?
O1 Cd1 Cd2 O10 91.76(7) . . . 3 ?
O9 Cd1 Cd2 O10 -149.04(14) 8_565 . . 3 ?
O9 Cd1 Cd2 O10 30.95(14) 4_556 . . 3 ?
O9 Cd1 Cd2 O10 152.57(15) 7_566 . . 3 ?
O9 Cd1 Cd2 O10 -27.43(15) 3 . . 3 ?
Cd2 Cd1 Cd2 O10 -86.1(14) 5_676 . . 3 ?
O1 Cd1 Cd2 C8 0.0 5_676 . . 1_554 ?
O1 Cd1 Cd2 C8 180.0 . . . 1_554 ?
O9 Cd1 Cd2 C8 -60.81(13) 8_565 . . 1_554 ?
O9 Cd1 Cd2 C8 119.19(13) 4_556 . . 1_554 ?
O9 Cd1 Cd2 C8 -119.19(13) 7_566 . . 1_554 ?
O9 Cd1 Cd2 C8 60.81(13) 3 . . 1_554 ?
Cd2 Cd1 Cd2 C8 2.1(14) 5_676 . . 1_554 ?
O2 C1 O1 Cd1 0.000(1) . . . . ?
C2 C1 O1 Cd1 180.0 . . . . ?
O1 Cd1 O1 C1 180(7) 5_676 . . . ?
O9 Cd1 O1 C1 -36.92(9) 8_565 . . . ?
O9 Cd1 O1 C1 143.08(9) 4_556 . . . ?
O9 Cd1 O1 C1 -143.08(9) 7_566 . . . ?
O9 Cd1 O1 C1 36.92(9) 3 . . . ?
Cd2 Cd1 O1 C1 0.0 . . . . ?
Cd2 Cd1 O1 C1 180.0 5_676 . . . ?
O1 C1 O2 Cd2 0.0 . . . . ?
C2 C1 O2 Cd2 180.0 . . . . ?
O4 Cd2 O2 C1 180.0 1_554 . . . ?
O3 Cd2 O2 C1 180.0 1_554 . . . ?
O9 Cd2 O2 C1 -35.74(6) 3 . . . ?
O9 Cd2 O2 C1 35.74(6) 8_565 . . . ?
O10 Cd2 O2 C1 89.05(6) 8_565 . . . ?
O10 Cd2 O2 C1 -89.05(6) 3 . . . ?
C8 Cd2 O2 C1 180.0 1_554 . . . ?
Cd1 Cd2 O2 C1 0.0 . . . . ?
O4 C8 O3 Cd2 0.000(2) . . . 1_556 ?
C6 C8 O3 Cd2 180.000(1) . . . 1_556 ?
O3 C8 O4 Cd2 0.000(2) . . . 1_556 ?
C6 C8 O4 Cd2 180.000(1) . . . 1_556 ?
O10 C17 O9 Cd1 -101.4(5) . . . 3_445 ?
C15 C17 O9 Cd1 80.5(5) . . . 3_445 ?
O10 C17 O9 Cd2 3.0(4) . . . 3_445 ?
C15 C17 O9 Cd2 -175.1(3) . . . 3_445 ?
O9 C17 O10 Cd2 -2.9(4) . . . 3_445 ?
C15 C17 O10 Cd2 175.1(3) . . . 3_445 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.57
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.288
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1408058'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H9 O8 Zn1.50'
_chemical_formula_weight         499.35

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   10.208(4)
_cell_length_b                   28.445(10)
_cell_length_c                   18.358(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.818(7)
_cell_angle_gamma                90.00
_cell_volume                     5330(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7394
_exptl_absorpt_correction_T_max  0.7675
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35497
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         28.38
_reflns_number_total             6565
_reflns_number_gt                5155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

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 -0.062 0.020 0.186 1939 822 ' '
_platon_squeeze_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1064P)²+6.2543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6565
_refine_ls_number_parameters     323
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1791(4) 0.52282(12) 0.86277(18) 0.0240(7) Uani 1 1 d . . .
C2 C 0.1744(3) 0.47895(12) 0.81712(17) 0.0207(7) Uani 1 1 d . . .
C3 C 0.1627(3) 0.48336(12) 0.74153(17) 0.0208(7) Uani 1 1 d . . .
H3 H 0.1547 0.5129 0.7203 0.025 Uiso 1 1 calc R . .
C4 C 0.1633(3) 0.44287(12) 0.69779(17) 0.0219(7) Uani 1 1 d . . .
C5 C 0.1730(4) 0.39913(12) 0.72959(19) 0.0248(7) Uani 1 1 d . . .
H5 H 0.1744 0.3725 0.7003 0.030 Uiso 1 1 calc R . .
C6 C 0.1809(3) 0.39426(12) 0.80500(19) 0.0233(7) Uani 1 1 d . A .
C7 C 0.1820(3) 0.43430(13) 0.84859(18) 0.0235(7) Uani 1 1 d . . .
H7 H 0.1879 0.4313 0.8990 0.028 Uiso 1 1 calc R . .
C8 C 0.1487(3) 0.44745(12) 0.61595(17) 0.0208(7) Uani 1 1 d . . .
C9 C 0.1846(4) 0.34613(13) 0.8367(2) 0.0285(7) Uani 1 1 d U . .
C12 C 0.1902(4) 0.25523(14) 0.8863(2) 0.0320(8) Uani 1 1 d . . .
C15 C 0.1889(4) 0.20524(13) 0.9109(2) 0.0296(8) Uani 1 1 d . A .
C16 C 0.3053(3) 0.18006(13) 0.9221(2) 0.0267(8) Uani 1 1 d . . .
H16 H 0.3852 0.1949 0.9147 0.032 Uiso 1 1 calc R A .
C17 C 0.3035(3) 0.13305(13) 0.9444(2) 0.0249(7) Uani 1 1 d . A .
C18 C 0.1831(4) 0.11107(13) 0.9544(2) 0.0292(8) Uani 1 1 d . . .
H18 H 0.1804 0.0797 0.9686 0.035 Uiso 1 1 calc R A .
C19 C 0.0668(4) 0.13577(14) 0.9433(2) 0.0316(8) Uani 1 1 d . A .
C20 C 0.0711(4) 0.18254(14) 0.9225(2) 0.0340(9) Uani 1 1 d . . .
H20 H -0.0068 0.1991 0.9163 0.041 Uiso 1 1 calc R A .
C21 C 0.4286(4) 0.10608(12) 0.95818(18) 0.0221(7) Uani 1 1 d . . .
C22 C -0.0639(4) 0.11187(16) 0.9553(2) 0.0379(10) Uani 1 1 d . . .
C10 C 0.0947(11) 0.3129(3) 0.8118(6) 0.0383(19) Uani 0.414(5) 1 d PU A 1
C11 C 0.0973(10) 0.2676(3) 0.8373(6) 0.038(2) Uani 0.414(5) 1 d PU A 1
H11 H 0.0358 0.2457 0.8210 0.046 Uiso 0.414(5) 1 calc PR A 1
C13 C 0.2892(11) 0.2849(4) 0.9051(6) 0.039(2) Uani 0.414(5) 1 d PU A 1
H13 H 0.3596 0.2743 0.9333 0.047 Uiso 0.414(5) 1 calc PR A 1
C14 C 0.2842(11) 0.3305(3) 0.8821(6) 0.0369(19) Uani 0.414(5) 1 d PU A 1
H14 H 0.3492 0.3514 0.8973 0.044 Uiso 0.414(5) 1 calc PR A 1
C10' C 0.2759(8) 0.3154(3) 0.8149(4) 0.0420(16) Uani 0.586(5) 1 d PU A 2
C11' C 0.2771(8) 0.2706(3) 0.8423(5) 0.0448(17) Uani 0.586(5) 1 d PU A 2
H11' H 0.3438 0.2504 0.8283 0.054 Uiso 0.586(5) 1 calc PR A 2
C13' C 0.0913(7) 0.2868(2) 0.9110(4) 0.0357(15) Uani 0.586(5) 1 d PU A 2
H13' H 0.0282 0.2767 0.9436 0.043 Uiso 0.586(5) 1 calc PR A 2
C14' C 0.0909(7) 0.3319(3) 0.8860(4) 0.0363(14) Uani 0.586(5) 1 d PU A 2
H14' H 0.0279 0.3530 0.9018 0.044 Uiso 0.586(5) 1 calc PR A 2
O1 O -0.0682(3) 0.07060(13) 0.9727(3) 0.0646(11) Uani 1 1 d . . .
O2 O -0.1659(3) 0.13509(11) 0.94627(18) 0.0415(7) Uani 1 1 d . . .
O3 O 0.2011(4) 0.56071(10) 0.83350(15) 0.0488(9) Uani 1 1 d . . .
O4 O 0.1647(2) 0.52016(9) 0.93240(12) 0.0236(5) Uani 1 1 d . . .
O5 O 0.4174(2) 0.06693(8) 0.98724(13) 0.0253(5) Uani 1 1 d . . .
O6 O 0.5359(2) 0.12503(9) 0.94078(15) 0.0303(6) Uani 1 1 d . . .
O7 O 0.1857(3) 0.41307(9) 0.57782(14) 0.0303(6) Uani 1 1 d . . .
O8 O 0.1024(3) 0.48480(9) 0.59189(13) 0.0262(5) Uani 1 1 d . . .
Zn1 Zn 0.0000 0.5000 1.0000 0.02100(16) Uani 1 2 d S . .
Zn2 Zn 0.19569(4) 0.587010(13) 0.96845(2) 0.02189(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.227(4) . ?
C1 O4 1.291(4) . ?
C1 C2 1.504(5) . ?
C2 C3 1.397(5) . ?
C2 C7 1.397(5) . ?
C3 C4 1.404(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 C8 1.513(4) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(5) . ?
C6 C9 1.488(5) . ?
C7 H7 0.9300 . ?
C8 O8 1.241(4) . ?
C8 O7 1.264(4) . ?
C9 C10' 1.342(8) . ?
C9 C14 1.378(10) . ?
C9 C10 1.391(11) . ?
C9 C14' 1.386(8) . ?
C12 C11' 1.286(9) . ?
C12 C11 1.344(10) . ?
C12 C13 1.358(11) . ?
C12 C13' 1.430(8) . ?
C12 C15 1.492(5) . ?
C15 C20 1.384(5) . ?
C15 C16 1.400(5) . ?
C16 C17 1.398(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(5) . ?
C17 C21 1.508(5) . ?
C18 C19 1.391(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(6) . ?
C19 C22 1.516(5) . ?
C20 H20 0.9300 . ?
C21 O5 1.241(4) . ?
C21 O6 1.266(4) . ?
C22 O1 1.217(6) . ?
C22 O2 1.242(5) . ?
C22 Zn2 2.569(4) 3_445 ?
C10 C11 1.371(13) . ?
C11 H11 0.9300 . ?
C13 C14 1.365(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C10' C11' 1.369(10) . ?
C11' H11' 0.9300 . ?
C13' C14' 1.362(10) . ?
C13' H13' 0.9300 . ?
C14' H14' 0.9300 . ?
O1 Zn2 2.455(4) 3_445 ?
O2 Zn2 2.012(3) 3_445 ?
O4 Zn2 2.037(3) . ?
O4 Zn1 2.181(2) . ?
O5 Zn1 2.094(2) 3_545 ?
O6 Zn2 2.016(3) 3_545 ?
O7 Zn2 2.012(3) 6_565 ?
O8 Zn1 2.019(2) 2_556 ?
Zn1 O8 2.019(2) 6_566 ?
Zn1 O8 2.019(2) 2_556 ?
Zn1 O5 2.094(2) 7_557 ?
Zn1 O5 2.094(2) 3_455 ?
Zn1 O4 2.181(2) 5_567 ?
Zn2 O7 2.012(3) 6_566 ?
Zn2 O2 2.012(3) 3 ?
Zn2 O6 2.016(3) 3_455 ?
Zn2 O1 2.455(4) 3 ?
Zn2 C22 2.569(4) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O4 120.6(3) . . ?
O3 C1 C2 119.3(3) . . ?
O4 C1 C2 120.0(3) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 118.7(3) . . ?
C7 C2 C1 121.5(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 C8 120.3(3) . . ?
C3 C4 C8 119.7(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 C9 121.9(3) . . ?
C5 C6 C9 118.8(3) . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O8 C8 O7 125.5(3) . . ?
O8 C8 C4 117.3(3) . . ?
O7 C8 C4 117.2(3) . . ?
C10' C9 C14 57.4(6) . . ?
C10' C9 C10 85.2(6) . . ?
C14 C9 C10 117.2(6) . . ?
C10' C9 C14' 119.5(5) . . ?
C14 C9 C14' 91.3(6) . . ?
C10 C9 C14' 63.7(6) . . ?
C10' C9 C6 119.8(4) . . ?
C14 C9 C6 123.2(5) . . ?
C10 C9 C6 118.9(5) . . ?
C14' C9 C6 120.6(4) . . ?
C11' C12 C11 88.6(6) . . ?
C11' C12 C13 55.3(6) . . ?
C11 C12 C13 121.5(7) . . ?
C11' C12 C13' 118.8(5) . . ?
C11 C12 C13' 63.5(6) . . ?
C13 C12 C13' 93.2(6) . . ?
C11' C12 C15 121.6(5) . . ?
C11 C12 C15 116.3(5) . . ?
C13 C12 C15 121.7(5) . . ?
C13' C12 C15 119.6(4) . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 C12 120.2(3) . . ?
C16 C15 C12 121.4(3) . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 C21 119.7(3) . . ?
C16 C17 C21 121.4(3) . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 C22 120.1(4) . . ?
C18 C19 C22 120.2(4) . . ?
C15 C20 C19 121.5(3) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
O5 C21 O6 125.2(3) . . ?
O5 C21 C17 116.5(3) . . ?
O6 C21 C17 118.4(3) . . ?
O1 C22 O2 120.9(4) . . ?
O1 C22 C19 120.4(4) . . ?
O2 C22 C19 118.7(4) . . ?
O1 C22 Zn2 70.8(2) . 3_445 ?
O2 C22 Zn2 50.13(19) . 3_445 ?
C19 C22 Zn2 168.8(3) . 3_445 ?
C11 C10 C9 121.1(9) . . ?
C12 C11 C10 119.0(9) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C12 C13 C14 119.2(9) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C9 121.2(9) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C9 C10' C11' 119.9(7) . . ?
C12 C11' C10' 123.0(7) . . ?
C12 C11' H11' 118.5 . . ?
C10' C11' H11' 118.5 . . ?
C14' C13' C12 118.9(6) . . ?
C14' C13' H13' 120.5 . . ?
C12 C13' H13' 120.5 . . ?
C13' C14' C9 119.7(6) . . ?
C13' C14' H14' 120.1 . . ?
C9 C14' H14' 120.1 . . ?
C22 O1 Zn2 81.2(3) . 3_445 ?
C22 O2 Zn2 101.6(3) . 3_445 ?
C1 O4 Zn2 104.3(2) . . ?
C1 O4 Zn1 132.7(2) . . ?
Zn2 O4 Zn1 100.25(10) . . ?
C21 O5 Zn1 145.6(2) . 3_545 ?
C21 O6 Zn2 114.1(2) . 3_545 ?
C8 O7 Zn2 125.0(2) . 6_565 ?
C8 O8 Zn1 132.1(2) . 2_556 ?
O8 Zn1 O8 180.000(1) 6_566 2_556 ?
O8 Zn1 O5 84.17(10) 6_566 7_557 ?
O8 Zn1 O5 95.83(10) 2_556 7_557 ?
O8 Zn1 O5 95.83(10) 6_566 3_455 ?
O8 Zn1 O5 84.17(10) 2_556 3_455 ?
O5 Zn1 O5 180.000(1) 7_557 3_455 ?
O8 Zn1 O4 88.58(10) 6_566 5_567 ?
O8 Zn1 O4 91.42(10) 2_556 5_567 ?
O5 Zn1 O4 90.56(10) 7_557 5_567 ?
O5 Zn1 O4 89.44(10) 3_455 5_567 ?
O8 Zn1 O4 91.42(10) 6_566 . ?
O8 Zn1 O4 88.58(10) 2_556 . ?
O5 Zn1 O4 89.44(10) 7_557 . ?
O5 Zn1 O4 90.56(10) 3_455 . ?
O4 Zn1 O4 180.0 5_567 . ?
O7 Zn2 O2 104.38(12) 6_566 3 ?
O7 Zn2 O6 101.53(12) 6_566 3_455 ?
O2 Zn2 O6 98.77(12) 3 3_455 ?
O7 Zn2 O4 108.26(10) 6_566 . ?
O2 Zn2 O4 132.45(12) 3 . ?
O6 Zn2 O4 107.33(11) 3_455 . ?
O7 Zn2 O1 91.81(14) 6_566 3 ?
O2 Zn2 O1 56.20(12) 3 3 ?
O6 Zn2 O1 154.20(11) 3_455 3 ?
O4 Zn2 O1 88.88(12) . 3 ?
O7 Zn2 C22 98.97(13) 6_566 3 ?
O2 Zn2 C22 28.27(13) 3 3 ?
O6 Zn2 C22 126.82(13) 3_455 3 ?
O4 Zn2 C22 111.75(13) . 3 ?
O1 Zn2 C22 27.93(13) 3 3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C2 C3 -15.7(5) . . . . ?
O4 C1 C2 C3 166.9(3) . . . . ?
O3 C1 C2 C7 164.0(4) . . . . ?
O4 C1 C2 C7 -13.4(5) . . . . ?
C7 C2 C3 C4 -2.1(5) . . . . ?
C1 C2 C3 C4 177.6(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C3 C4 C8 179.1(3) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C8 C4 C5 C6 -177.2(3) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
C4 C5 C6 C9 177.0(3) . . . . ?
C5 C6 C7 C2 0.5(5) . . . . ?
C9 C6 C7 C2 -178.1(3) . . . . ?
C3 C2 C7 C6 1.4(5) . . . . ?
C1 C2 C7 C6 -178.3(3) . . . . ?
C5 C4 C8 O8 159.2(4) . . . . ?
C3 C4 C8 O8 -18.8(5) . . . . ?
C5 C4 C8 O7 -21.4(5) . . . . ?
C3 C4 C8 O7 160.6(3) . . . . ?
C7 C6 C9 C10' -126.8(6) . . . . ?
C5 C6 C9 C10' 54.6(7) . . . . ?
C7 C6 C9 C14 -58.3(7) . . . . ?
C5 C6 C9 C14 123.1(7) . . . . ?
C7 C6 C9 C10 131.3(6) . . . . ?
C5 C6 C9 C10 -47.3(7) . . . . ?
C7 C6 C9 C14' 56.4(6) . . . . ?
C5 C6 C9 C14' -122.2(5) . . . . ?
C11' C12 C15 C20 -144.7(6) . . . . ?
C11 C12 C15 C20 -39.0(8) . . . . ?
C13 C12 C15 C20 149.2(7) . . . . ?
C13' C12 C15 C20 34.0(6) . . . . ?
C11' C12 C15 C16 34.7(7) . . . . ?
C11 C12 C15 C16 140.5(7) . . . . ?
C13 C12 C15 C16 -31.3(8) . . . . ?
C13' C12 C15 C16 -146.5(5) . . . . ?
C20 C15 C16 C17 0.2(6) . . . . ?
C12 C15 C16 C17 -179.3(4) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C15 C16 C17 C21 -178.6(4) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C21 C17 C18 C19 178.7(3) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C17 C18 C19 C22 -179.2(4) . . . . ?
C16 C15 C20 C19 -1.4(6) . . . . ?
C12 C15 C20 C19 178.1(4) . . . . ?
C18 C19 C20 C15 1.4(7) . . . . ?
C22 C19 C20 C15 -179.7(4) . . . . ?
C18 C17 C21 O5 -9.2(5) . . . . ?
C16 C17 C21 O5 170.4(3) . . . . ?
C18 C17 C21 O6 172.1(3) . . . . ?
C16 C17 C21 O6 -8.4(5) . . . . ?
C20 C19 C22 O1 179.1(5) . . . . ?
C18 C19 C22 O1 -2.1(7) . . . . ?
C20 C19 C22 O2 -0.1(7) . . . . ?
C18 C19 C22 O2 178.7(4) . . . . ?
C20 C19 C22 Zn2 1.0(19) . . . 3_445 ?
C18 C19 C22 Zn2 180(100) . . . 3_445 ?
C10' C9 C10 C11 56.0(11) . . . . ?
C14 C9 C10 C11 6.6(14) . . . . ?
C14' C9 C10 C11 -70.3(11) . . . . ?
C6 C9 C10 C11 177.6(9) . . . . ?
C11' C12 C11 C10 -54.0(11) . . . . ?
C13 C12 C11 C10 -7.1(14) . . . . ?
C13' C12 C11 C10 69.4(10) . . . . ?
C15 C12 C11 C10 -179.0(9) . . . . ?
C9 C10 C11 C12 -1.2(16) . . . . ?
C11' C12 C13 C14 72.3(10) . . . . ?
C11 C12 C13 C14 9.7(14) . . . . ?
C13' C12 C13 C14 -50.9(11) . . . . ?
C15 C12 C13 C14 -178.9(8) . . . . ?
C12 C13 C14 C9 -3.8(16) . . . . ?
C10' C9 C14 C13 -68.0(10) . . . . ?
C10 C9 C14 C13 -4.1(14) . . . . ?
C14' C9 C14 C13 56.8(11) . . . . ?
C6 C9 C14 C13 -174.6(8) . . . . ?
C14 C9 C10' C11' 69.5(9) . . . . ?
C10 C9 C10' C11' -57.2(9) . . . . ?
C14' C9 C10' C11' -1.1(11) . . . . ?
C6 C9 C10' C11' -177.9(6) . . . . ?
C11 C12 C11' C10' 55.2(10) . . . . ?
C13 C12 C11' C10' -75.5(10) . . . . ?
C13' C12 C11' C10' -3.2(11) . . . . ?
C15 C12 C11' C10' 175.6(7) . . . . ?
C9 C10' C11' C12 3.2(13) . . . . ?
C11' C12 C13' C14' 1.2(10) . . . . ?
C11 C12 C13' C14' -71.0(8) . . . . ?
C13 C12 C13' C14' 52.8(8) . . . . ?
C15 C12 C13' C14' -177.6(5) . . . . ?
C12 C13' C14' C9 0.8(10) . . . . ?
C10' C9 C14' C13' -0.8(10) . . . . ?
C14 C9 C14' C13' -53.5(8) . . . . ?
C10 C9 C14' C13' 66.5(8) . . . . ?
C6 C9 C14' C13' 176.0(5) . . . . ?
O2 C22 O1 Zn2 -0.4(4) . . . 3_445 ?
C19 C22 O1 Zn2 -179.6(4) . . . 3_445 ?
O1 C22 O2 Zn2 0.5(5) . . . 3_445 ?
C19 C22 O2 Zn2 179.7(3) . . . 3_445 ?
O3 C1 O4 Zn2 -2.5(4) . . . . ?
C2 C1 O4 Zn2 174.9(3) . . . . ?
O3 C1 O4 Zn1 116.6(4) . . . . ?
C2 C1 O4 Zn1 -66.0(4) . . . . ?
O6 C21 O5 Zn1 -28.0(6) . . . 3_545 ?
C17 C21 O5 Zn1 153.3(3) . . . 3_545 ?
O5 C21 O6 Zn2 -2.6(5) . . . 3_545 ?
C17 C21 O6 Zn2 176.0(2) . . . 3_545 ?
O8 C8 O7 Zn2 6.5(5) . . . 6_565 ?
C4 C8 O7 Zn2 -172.8(2) . . . 6_565 ?
O7 C8 O8 Zn1 28.5(6) . . . 2_556 ?
C4 C8 O8 Zn1 -152.2(3) . . . 2_556 ?
C1 O4 Zn1 O8 -176.5(3) . . . 6_566 ?
Zn2 O4 Zn1 O8 -55.86(11) . . . 6_566 ?
C1 O4 Zn1 O8 3.5(3) . . . 2_556 ?
Zn2 O4 Zn1 O8 124.14(11) . . . 2_556 ?
C1 O4 Zn1 O5 99.4(3) . . . 7_557 ?
Zn2 O4 Zn1 O5 -140.02(11) . . . 7_557 ?
C1 O4 Zn1 O5 -80.6(3) . . . 3_455 ?
Zn2 O4 Zn1 O5 39.98(11) . . . 3_455 ?
C1 O4 Zn1 O4 -121(2) . . . 5_567 ?
Zn2 O4 Zn1 O4 -1(2) . . . 5_567 ?
C1 O4 Zn2 O7 -177.0(2) . . . 6_566 ?
Zn1 O4 Zn2 O7 43.82(13) . . . 6_566 ?
C1 O4 Zn2 O2 -45.9(3) . . . 3 ?
Zn1 O4 Zn2 O2 174.83(12) . . . 3 ?
C1 O4 Zn2 O6 74.2(2) . . . 3_455 ?
Zn1 O4 Zn2 O6 -65.06(12) . . . 3_455 ?
C1 O4 Zn2 O1 -85.4(2) . . . 3 ?
Zn1 O4 Zn2 O1 135.35(13) . . . 3 ?
C1 O4 Zn2 C22 -69.0(2) . . . 3 ?
Zn1 O4 Zn2 C22 151.78(12) . . . 3 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.189
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1408056'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H19 N4 O4 Zn'
_chemical_formula_weight         552.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   18.338(13)
_cell_length_b                   20.090(14)
_cell_length_c                   18.933(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.929(12)
_cell_angle_gamma                90.00
_cell_volume                     6924(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33499
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         28.57
_reflns_number_total             8756
_reflns_number_gt                5986
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;
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 -0.012 0.000 -0.008 2450 973 ' '
2 0.000 0.802 0.250 9 1 ' '
3 0.000 0.198 0.750 9 1 ' '
4 0.500 0.302 0.250 9 1 ' '
5 0.500 0.698 0.750 9 1 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0909P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8756
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32870(14) 1.00598(13) 0.71988(13) 0.0346(5) Uani 1 1 d . . .
C2 C 0.27551(14) 1.02110(14) 0.77220(13) 0.0365(6) Uani 1 1 d . . .
C3 C 0.29969(14) 1.02193(13) 0.84392(13) 0.0356(6) Uani 1 1 d . . .
H3 H 0.3480 1.0106 0.8599 0.043 Uiso 1 1 calc R . .
C4 C 0.25249(13) 1.03952(15) 0.89196(12) 0.0359(6) Uani 1 1 d . . .
C5 C 0.18045(14) 1.05499(15) 0.86887(13) 0.0409(6) Uani 1 1 d . . .
H5 H 0.1495 1.0684 0.9016 0.049 Uiso 1 1 calc R . .
C6 C 0.15353(13) 1.05075(15) 0.79727(13) 0.0399(6) Uani 1 1 d . . .
C7 C 0.20259(13) 1.03462(15) 0.74942(12) 0.0393(6) Uani 1 1 d . . .
H7 H 0.1860 1.0329 0.7011 0.047 Uiso 1 1 calc R . .
C8 C 0.28068(14) 1.04369(16) 0.96949(12) 0.0407(6) Uani 1 1 d . . .
C10 C 0.07444(14) 1.05931(17) 0.77279(14) 0.0458(7) Uani 1 1 d . . .
C12 C 0.39856(18) 0.83931(16) 0.58682(17) 0.0556(8) Uani 1 1 d . . .
H12 H 0.3521 0.8304 0.5632 0.067 Uiso 1 1 calc R . .
C13 C 0.45041(19) 0.79318(18) 0.60759(19) 0.0656(9) Uani 1 1 d . . .
H13 H 0.4465 0.7474 0.6013 0.079 Uiso 1 1 calc R . .
C14 C 0.49172(16) 0.89250(16) 0.63809(16) 0.0495(7) Uani 1 1 d . . .
H14 H 0.5222 0.9266 0.6571 0.059 Uiso 1 1 calc R . .
C15 C 0.57746(17) 0.80051(16) 0.67163(17) 0.0551(8) Uani 1 1 d . . .
C16 C 0.6184(2) 0.8345(2) 0.7239(2) 0.0733(11) Uani 1 1 d . . .
H16 H 0.6024 0.8757 0.7384 0.088 Uiso 1 1 calc R . .
C17 C 0.6839(2) 0.8082(2) 0.7560(2) 0.0750(11) Uani 1 1 d . . .
H17 H 0.7114 0.8319 0.7921 0.090 Uiso 1 1 calc R . .
C18 C 0.70904(18) 0.74731(18) 0.73529(18) 0.0590(8) Uani 1 1 d . . .
C19 C 0.6673(2) 0.7135(2) 0.6811(3) 0.0948(15) Uani 1 1 d . . .
H19 H 0.6832 0.6724 0.6664 0.114 Uiso 1 1 calc R . .
C20 C 0.6018(2) 0.7402(2) 0.6483(3) 0.0955(15) Uani 1 1 d . . .
H20 H 0.5747 0.7177 0.6111 0.115 Uiso 1 1 calc R . .
C21 C 0.77801(17) 0.71979(17) 0.77090(17) 0.0553(8) Uani 1 1 d . . .
C22 C 0.7940(2) 0.7249(2) 0.84326(19) 0.0784(12) Uani 1 1 d . . .
H22 H 0.7613 0.7468 0.8693 0.094 Uiso 1 1 calc R . .
C23 C 0.8577(2) 0.6982(2) 0.87827(18) 0.0763(12) Uani 1 1 d . . .
H23 H 0.8674 0.7018 0.9275 0.092 Uiso 1 1 calc R . .
C24 C 0.90666(15) 0.66658(15) 0.84073(16) 0.0466(7) Uani 1 1 d . . .
C25 C 0.89154(17) 0.66075(17) 0.76817(16) 0.0554(8) Uani 1 1 d . . .
H25 H 0.9244 0.6392 0.7422 0.066 Uiso 1 1 calc R . .
C26 C 0.82727(19) 0.68709(19) 0.73393(18) 0.0629(9) Uani 1 1 d . . .
H26 H 0.8171 0.6826 0.6848 0.076 Uiso 1 1 calc R . .
C27 C 1.0123(2) 0.6613(2) 0.93650(19) 0.0739(11) Uani 1 1 d . . .
H27 H 1.0054 0.7012 0.9597 0.089 Uiso 1 1 calc R . .
C28 C 1.06464(19) 0.61611(19) 0.95483(18) 0.0661(10) Uani 1 1 d . . .
H28 H 1.1005 0.6193 0.9938 0.079 Uiso 1 1 calc R . .
C29 C 1.00008(14) 0.57935(14) 0.86145(14) 0.0398(6) Uani 1 1 d . . .
H29 H 0.9824 0.5526 0.8231 0.048 Uiso 1 1 calc R . .
N1 N 0.42521(12) 0.90117(12) 0.60604(12) 0.0439(5) Uani 1 1 d . . .
N2 N 0.51019(13) 0.82783(13) 0.63994(14) 0.0523(6) Uani 1 1 d . . .
N3 N 0.97063(12) 0.63746(12) 0.87673(12) 0.0457(6) Uani 1 1 d . . .
N4 N 1.05727(12) 0.56448(12) 0.90742(11) 0.0419(5) Uani 1 1 d . . .
O1 O 0.30100(10) 1.00507(11) 0.65512(10) 0.0474(5) Uani 1 1 d . . .
O2 O 0.39367(10) 0.99629(10) 0.74029(10) 0.0424(5) Uani 1 1 d . . .
O3 O 0.33398(11) 1.00547(11) 0.99007(10) 0.0469(5) Uani 1 1 d . . .
O4 O 0.25256(12) 1.08187(13) 1.00889(10) 0.0645(7) Uani 1 1 d . . .
Zn1 Zn 0.372247(15) 0.987450(16) 0.590051(13) 0.03300(12) Uani 1 1 d . . .
C9 C 0.0483(4) 1.0806(9) 0.7072(4) 0.046(3) Uani 0.475(19) 1 d P . 1
H9 H 0.0678 1.1135 0.6804 0.055 Uiso 0.475(19) 1 calc PR . 1
C11 C 0.0229(4) 1.0374(9) 0.8142(4) 0.051(3) Uani 0.475(19) 1 d P . 1
H11 H 0.0288 1.0038 0.8482 0.061 Uiso 0.475(19) 1 calc PR . 1
C11' C 0.0265(3) 1.0808(8) 0.8149(3) 0.049(3) Uani 0.525(19) 1 d P . 2
H11' H 0.0342 1.1134 0.8499 0.059 Uiso 0.525(19) 1 calc PR . 2
C9' C 0.0498(3) 1.0378(8) 0.7076(4) 0.051(3) Uani 0.525(19) 1 d P . 2
H9' H 0.0708 1.0059 0.6807 0.061 Uiso 0.525(19) 1 calc PR . 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
C1 O2 1.223(3) . ?
C1 O1 1.270(3) . ?
C1 C2 1.503(3) . ?
C2 C3 1.377(3) . ?
C2 C7 1.382(4) . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 C8 1.499(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(4) . ?
C6 C10 1.478(4) . ?
C7 H7 0.9300 . ?
C8 O4 1.226(3) . ?
C8 O3 1.267(3) . ?
C10 C11' 1.328(8) . ?
C10 C9' 1.335(8) . ?
C10 C9 1.346(8) . ?
C10 C11 1.371(9) . ?
C12 C13 1.352(4) . ?
C12 N1 1.368(4) . ?
C12 H12 0.9300 . ?
C13 N2 1.378(4) . ?
C13 H13 0.9300 . ?
C14 N1 1.307(4) . ?
C14 N2 1.342(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.353(5) . ?
C15 C20 1.381(5) . ?
C15 N2 1.416(4) . ?
C16 C17 1.384(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 C21 1.468(4) . ?
C19 C20 1.391(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.370(5) . ?
C21 C26 1.375(5) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(4) . ?
C24 N3 1.411(3) . ?
C25 C26 1.380(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.336(5) . ?
C27 N3 1.373(4) . ?
C27 H27 0.9300 . ?
C28 N4 1.368(4) . ?
C28 H28 0.9300 . ?
C29 N4 1.314(3) . ?
C29 N3 1.333(4) . ?
C29 H29 0.9300 . ?
N1 Zn1 1.992(3) . ?
N4 Zn1 2.013(3) 4_646 ?
O1 Zn1 1.933(2) . ?
O3 Zn1 1.943(2) 6_576 ?
Zn1 O3 1.943(2) 6_575 ?
Zn1 N4 2.013(3) 4_656 ?
C9 C11 1.579(19) 2_556 ?
C9 H9 0.9300 . ?
C11 C9 1.579(19) 2_556 ?
C11 H11 0.9300 . ?
C11' C9' 1.656(19) 2_556 ?
C11' H11' 0.9300 . ?
C9' C11' 1.656(19) 2_556 ?
C9' H9' 0.9300 . ?

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 C1 O1 124.3(2) . . ?
O2 C1 C2 120.6(2) . . ?
O1 C1 C2 115.1(2) . . ?
C3 C2 C7 119.3(2) . . ?
C3 C2 C1 119.7(2) . . ?
C7 C2 C1 121.0(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 C8 119.5(2) . . ?
C5 C4 C8 120.2(2) . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 118.0(2) . . ?
C5 C6 C10 121.3(2) . . ?
C7 C6 C10 120.7(2) . . ?
C2 C7 C6 121.4(2) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
O4 C8 O3 123.9(2) . . ?
O4 C8 C4 120.7(2) . . ?
O3 C8 C4 115.4(2) . . ?
C11' C10 C9' 119.1(5) . . ?
C11' C10 C9 105.2(5) . . ?
C9' C10 C9 37.4(4) . . ?
C11' C10 C11 37.7(4) . . ?
C9' C10 C11 104.3(5) . . ?
C9 C10 C11 115.9(5) . . ?
C11' C10 C6 123.0(3) . . ?
C9' C10 C6 117.5(4) . . ?
C9 C10 C6 123.6(4) . . ?
C11 C10 C6 120.1(4) . . ?
C13 C12 N1 109.2(3) . . ?
C13 C12 H12 125.4 . . ?
N1 C12 H12 125.4 . . ?
C12 C13 N2 106.1(3) . . ?
C12 C13 H13 127.0 . . ?
N2 C13 H13 127.0 . . ?
N1 C14 N2 111.1(3) . . ?
N1 C14 H14 124.5 . . ?
N2 C14 H14 124.5 . . ?
C16 C15 C20 120.2(3) . . ?
C16 C15 N2 119.5(3) . . ?
C20 C15 N2 120.2(3) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 118.1(3) . . ?
C17 C18 C21 120.1(3) . . ?
C19 C18 C21 121.7(3) . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 119.4(4) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C26 118.1(3) . . ?
C22 C21 C18 120.0(3) . . ?
C26 C21 C18 121.9(3) . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 N3 120.1(3) . . ?
C25 C24 N3 120.2(3) . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 121.4(3) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 N3 106.7(3) . . ?
C28 C27 H27 126.6 . . ?
N3 C27 H27 126.6 . . ?
C27 C28 N4 109.5(3) . . ?
C27 C28 H28 125.2 . . ?
N4 C28 H28 125.2 . . ?
N4 C29 N3 111.6(2) . . ?
N4 C29 H29 124.2 . . ?
N3 C29 H29 124.2 . . ?
C14 N1 C12 106.6(2) . . ?
C14 N1 Zn1 126.7(2) . . ?
C12 N1 Zn1 126.7(2) . . ?
C14 N2 C13 107.0(3) . . ?
C14 N2 C15 126.2(3) . . ?
C13 N2 C15 126.7(3) . . ?
C29 N3 C27 106.5(2) . . ?
C29 N3 C24 126.4(2) . . ?
C27 N3 C24 127.0(3) . . ?
C29 N4 C28 105.7(2) . . ?
C29 N4 Zn1 130.5(2) . 4_646 ?
C28 N4 Zn1 123.71(19) . 4_646 ?
C1 O1 Zn1 113.30(17) . . ?
C8 O3 Zn1 115.46(17) . 6_576 ?
O1 Zn1 O3 114.51(10) . 6_575 ?
O1 Zn1 N1 114.65(10) . . ?
O3 Zn1 N1 108.90(9) 6_575 . ?
O1 Zn1 N4 108.99(10) . 4_656 ?
O3 Zn1 N4 97.03(9) 6_575 4_656 ?
N1 Zn1 N4 111.43(11) . 4_656 ?
C10 C9 C11 104.7(11) . 2_556 ?
C10 C9 H9 127.6 . . ?
C11 C9 H9 127.6 2_556 . ?
C10 C11 C9 106.4(12) . 2_556 ?
C10 C11 H11 126.8 . . ?
C9 C11 H11 126.8 2_556 . ?
C10 C11' C9' 106.1(10) . 2_556 ?
C10 C11' H11' 127.0 . . ?
C9' C11' H11' 127.0 2_556 . ?
C10 C9' C11' 104.5(10) . 2_556 ?
C10 C9' H9' 127.8 . . ?
C11' C9' H9' 127.8 2_556 . ?

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
O2 C1 C2 C3 -2.1(4) . . . . ?
O1 C1 C2 C3 178.7(2) . . . . ?
O2 C1 C2 C7 177.5(3) . . . . ?
O1 C1 C2 C7 -1.7(4) . . . . ?
C7 C2 C3 C4 -3.4(4) . . . . ?
C1 C2 C3 C4 176.2(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 C8 -176.8(3) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C8 C4 C5 C6 -179.4(3) . . . . ?
C4 C5 C6 C7 -4.0(4) . . . . ?
C4 C5 C6 C10 172.6(3) . . . . ?
C3 C2 C7 C6 1.7(4) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C5 C6 C7 C2 2.0(4) . . . . ?
C10 C6 C7 C2 -174.6(3) . . . . ?
C3 C4 C8 O4 151.3(3) . . . . ?
C5 C4 C8 O4 -26.9(4) . . . . ?
C3 C4 C8 O3 -29.0(4) . . . . ?
C5 C4 C8 O3 152.8(3) . . . . ?
C5 C6 C10 C11' 10.1(9) . . . . ?
C7 C6 C10 C11' -173.4(9) . . . . ?
C5 C6 C10 C9' -162.9(8) . . . . ?
C7 C6 C10 C9' 13.6(9) . . . . ?
C5 C6 C10 C9 153.9(9) . . . . ?
C7 C6 C10 C9 -29.6(10) . . . . ?
C5 C6 C10 C11 -34.4(10) . . . . ?
C7 C6 C10 C11 142.1(9) . . . . ?
N1 C12 C13 N2 -0.3(4) . . . . ?
C20 C15 C16 C17 -2.0(7) . . . . ?
N2 C15 C16 C17 179.3(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C16 C17 C18 C21 -178.9(4) . . . . ?
C17 C18 C19 C20 0.1(7) . . . . ?
C21 C18 C19 C20 179.5(5) . . . . ?
C16 C15 C20 C19 2.6(7) . . . . ?
N2 C15 C20 C19 -178.7(4) . . . . ?
C18 C19 C20 C15 -1.6(8) . . . . ?
C17 C18 C21 C22 41.3(6) . . . . ?
C19 C18 C21 C22 -138.2(5) . . . . ?
C17 C18 C21 C26 -140.3(4) . . . . ?
C19 C18 C21 C26 40.2(6) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
C18 C21 C22 C23 178.6(4) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C22 C23 C24 N3 -178.0(4) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
N3 C24 C25 C26 177.3(3) . . . . ?
C22 C21 C26 C25 -0.8(6) . . . . ?
C18 C21 C26 C25 -179.2(4) . . . . ?
C24 C25 C26 C21 0.6(6) . . . . ?
N3 C27 C28 N4 0.6(5) . . . . ?
N2 C14 N1 C12 0.8(4) . . . . ?
N2 C14 N1 Zn1 179.7(2) . . . . ?
C13 C12 N1 C14 -0.3(4) . . . . ?
C13 C12 N1 Zn1 -179.2(2) . . . . ?
N1 C14 N2 C13 -0.9(4) . . . . ?
N1 C14 N2 C15 -178.8(3) . . . . ?
C12 C13 N2 C14 0.7(4) . . . . ?
C12 C13 N2 C15 178.5(3) . . . . ?
C16 C15 N2 C14 23.4(5) . . . . ?
C20 C15 N2 C14 -155.3(4) . . . . ?
C16 C15 N2 C13 -154.0(4) . . . . ?
C20 C15 N2 C13 27.3(6) . . . . ?
N4 C29 N3 C27 0.3(4) . . . . ?
N4 C29 N3 C24 -176.4(3) . . . . ?
C28 C27 N3 C29 -0.5(4) . . . . ?
C28 C27 N3 C24 176.2(3) . . . . ?
C23 C24 N3 C29 139.7(4) . . . . ?
C25 C24 N3 C29 -37.4(5) . . . . ?
C23 C24 N3 C27 -36.3(5) . . . . ?
C25 C24 N3 C27 146.6(4) . . . . ?
N3 C29 N4 C28 0.1(3) . . . . ?
N3 C29 N4 Zn1 -175.94(19) . . . 4_646 ?
C27 C28 N4 C29 -0.4(4) . . . . ?
C27 C28 N4 Zn1 176.0(3) . . . 4_646 ?
O2 C1 O1 Zn1 -0.5(4) . . . . ?
C2 C1 O1 Zn1 178.64(18) . . . . ?
O4 C8 O3 Zn1 -1.9(4) . . . 6_576 ?
C4 C8 O3 Zn1 178.43(18) . . . 6_576 ?
C1 O1 Zn1 O3 -174.10(18) . . . 6_575 ?
C1 O1 Zn1 N1 59.0(2) . . . . ?
C1 O1 Zn1 N4 -66.7(2) . . . 4_656 ?
C14 N1 Zn1 O1 -101.4(3) . . . . ?
C12 N1 Zn1 O1 77.3(3) . . . . ?
C14 N1 Zn1 O3 128.8(3) . . . 6_575 ?
C12 N1 Zn1 O3 -52.5(3) . . . 6_575 ?
C14 N1 Zn1 N4 23.0(3) . . . 4_656 ?
C12 N1 Zn1 N4 -158.4(2) . . . 4_656 ?
C11' C10 C9 C11 -69.9(8) . . . 2_556 ?
C9' C10 C9 C11 48.4(11) . . . 2_556 ?
C11 C10 C9 C11 -31.1(9) . . . 2_556 ?
C6 C10 C9 C11 140.9(7) . . . 2_556 ?
C11' C10 C11 C9 48.7(11) . . . 2_556 ?
C9' C10 C11 C9 -70.7(9) . . . 2_556 ?
C9 C10 C11 C9 -32.7(10) . . . 2_556 ?
C6 C10 C11 C9 155.0(7) . . . 2_556 ?
C9' C10 C11' C9' 30.7(8) . . . 2_556 ?
C9 C10 C11' C9' 68.5(8) . . . 2_556 ?
C11 C10 C11' C9' -44.3(10) . . . 2_556 ?
C6 C10 C11' C9' -142.1(6) . . . 2_556 ?
C11' C10 C9' C11' 29.4(9) . . . 2_556 ?
C9 C10 C9' C11' -47.1(9) . . . 2_556 ?
C11 C10 C9' C11' 67.0(8) . . . 2_556 ?
C6 C10 C9' C11' -157.4(7) . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.57
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.106
