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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 1483840'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 N2'
_chemical_formula_weight         246.30

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.088(2)
_cell_length_b                   7.770(2)
_cell_length_c                   27.688(8)
_cell_angle_alpha                84.223(4)
_cell_angle_beta                 87.120(4)
_cell_angle_gamma                89.905(2)
_cell_volume                     1301.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4593
_cell_measurement_theta_min      1.480
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.360
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10441
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.480
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4566
_reflns_number_gt                3509
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1115P)²+1.0608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4566
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2242
_refine_ls_wR_factor_gt          0.2133
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.014
_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_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
N1 N 0.7756(4) 0.0869(3) -0.06329(9) 0.0380(6) Uani 1 1 d . . . . .
N2 N 0.6804(4) 0.2990(3) 0.04211(9) 0.0421(6) Uani 1 1 d . . . . .
C1 C 0.6572(5) 0.1696(4) -0.03203(10) 0.0365(7) Uani 1 1 d . . . . .
C2 C 0.4425(5) 0.2311(4) -0.04001(12) 0.0426(7) Uani 1 1 d . . . . .
H2B H 0.3634 0.2847 -0.0161 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3531(5) 0.2111(4) -0.08300(12) 0.0429(7) Uani 1 1 d . . . . .
H3A H 0.2115 0.2502 -0.0888 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4762(5) 0.1306(4) -0.11868(11) 0.0375(7) Uani 1 1 d . . . . .
C5 C 0.4019(5) 0.1117(4) -0.16557(12) 0.0464(8) Uani 1 1 d . . . . .
H5A H 0.2642 0.1535 -0.1739 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5290(6) 0.0333(4) -0.19843(13) 0.0529(9) Uani 1 1 d . . . . .
H6A H 0.4790 0.0236 -0.2292 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7348(6) -0.0329(4) -0.18629(12) 0.0514(9) Uani 1 1 d . . . . .
H7A H 0.8195 -0.0883 -0.2089 0.062 Uiso 1 1 calc R U . . .
C8 C 0.8130(5) -0.0174(4) -0.14160(11) 0.0432(7) Uani 1 1 d . . . . .
H8A H 0.9502 -0.0622 -0.1340 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6869(5) 0.0663(3) -0.10694(10) 0.0352(7) Uani 1 1 d . . . . .
C10 C 0.7684(5) 0.2052(4) 0.01187(11) 0.0403(7) Uani 1 1 d . . . . .
H10A H 0.9063 0.1578 0.0175 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8032(5) 0.3475(4) 0.08063(11) 0.0368(7) Uani 1 1 d . . . . .
C12 C 0.7041(5) 0.3412(4) 0.12682(11) 0.0398(7) Uani 1 1 d . . . . .
H12A H 0.5609 0.2997 0.1324 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8151(5) 0.3955(4) 0.16470(11) 0.0445(8) Uani 1 1 d . . . . .
H13A H 0.7468 0.3871 0.1957 0.053 Uiso 1 1 calc R U . . .
C14 C 1.0263(5) 0.4625(4) 0.15761(12) 0.0427(7) Uani 1 1 d . . . . .
C15 C 1.1234(5) 0.4712(4) 0.11112(12) 0.0431(7) Uani 1 1 d . . . . .
H15A H 1.2646 0.5166 0.1054 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0153(5) 0.4139(4) 0.07320(11) 0.0417(7) Uani 1 1 d . . . . .
H16A H 1.0849 0.4198 0.0424 0.050 Uiso 1 1 calc R U . . .
C17 C 1.1488(7) 0.5239(5) 0.19874(14) 0.0638(10) Uani 1 1 d . . . . .
H17A H 1.0496 0.5286 0.2266 0.096 Uiso 1 1 calc R U . . .
H17B H 1.2086 0.6370 0.1890 0.096 Uiso 1 1 calc R U . . .
H17C H 1.2661 0.4450 0.2068 0.096 Uiso 1 1 calc R U . . .
N3 N 0.7749(4) 0.4613(3) 0.43451(9) 0.0382(6) Uani 1 1 d . . . . .
N4 N 0.6798(4) 0.1766(3) 0.54057(9) 0.0419(6) Uani 1 1 d . . . . .
C18 C 0.6563(5) 0.3575(4) 0.46607(10) 0.0364(7) Uani 1 1 d . . . . .
C19 C 0.4417(5) 0.3013(4) 0.45800(12) 0.0432(7) Uani 1 1 d . . . . .
H19A H 0.3623 0.2314 0.4820 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3533(5) 0.3509(4) 0.41474(11) 0.0422(7) Uani 1 1 d . . . . .
H20A H 0.2115 0.3167 0.4089 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4777(5) 0.4543(4) 0.37882(11) 0.0385(7) Uani 1 1 d . . . . .
C22 C 0.4055(6) 0.5032(4) 0.33154(12) 0.0475(8) Uani 1 1 d . . . . .
H22A H 0.2687 0.4663 0.3231 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5339(6) 0.6030(5) 0.29863(12) 0.0533(9) Uani 1 1 d . . . . .
H23A H 0.4850 0.6328 0.2676 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7394(6) 0.6620(4) 0.31070(12) 0.0512(8) Uani 1 1 d . . . . .
H24A H 0.8248 0.7318 0.2878 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8148(5) 0.6177(4) 0.35562(11) 0.0428(7) Uani 1 1 d . . . . .
H25A H 0.9511 0.6580 0.3633 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6879(5) 0.5110(3) 0.39065(10) 0.0349(7) Uani 1 1 d . . . . .
C27 C 0.7675(5) 0.2917(4) 0.51011(11) 0.0410(7) Uani 1 1 d . . . . .
H27A H 0.9050 0.3356 0.5157 0.049 Uiso 1 1 calc R U . . .
C28 C 0.8041(5) 0.1009(4) 0.57903(10) 0.0366(7) Uani 1 1 d . . . . .
C29 C 1.0162(5) 0.0397(4) 0.57104(11) 0.0406(7) Uani 1 1 d . . . . .
H29A H 1.0843 0.0557 0.5401 0.049 Uiso 1 1 calc R U . . .
C30 C 1.1261(5) -0.0446(4) 0.60894(11) 0.0421(7) Uani 1 1 d . . . . .
H30A H 1.2671 -0.0862 0.6029 0.051 Uiso 1 1 calc R U . . .
C31 C 1.0329(5) -0.0688(4) 0.65531(11) 0.0412(7) Uani 1 1 d . . . . .
C32 C 0.8209(5) -0.0060(4) 0.66279(11) 0.0454(8) Uani 1 1 d . . . . .
H32A H 0.7545 -0.0192 0.6939 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7070(5) 0.0751(4) 0.62526(11) 0.0409(7) Uani 1 1 d . . . . .
H33A H 0.5639 0.1126 0.6311 0.049 Uiso 1 1 calc R U . . .
C34 C 1.1547(7) -0.1589(5) 0.69621(13) 0.0603(10) Uani 1 1 d . . . . .
H34A H 1.1096 -0.1129 0.7260 0.090 Uiso 1 1 calc R U . . .
H34B H 1.3099 -0.1410 0.6899 0.090 Uiso 1 1 calc R U . . .
H34C H 1.1227 -0.2805 0.6989 0.090 Uiso 1 1 calc R U . . .


_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
N1 C1 1.315(4) . ?
N1 C9 1.372(4) . ?
N2 C10 1.263(4) . ?
N2 C11 1.414(4) . ?
C1 C2 1.411(4) . ?
C1 C10 1.471(4) . ?
C2 C3 1.356(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.406(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.417(4) . ?
C4 C9 1.417(4) . ?
C5 C6 1.355(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.398(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.364(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.408(4) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(4) . ?
C11 C16 1.390(4) . ?
C12 C13 1.377(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.386(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.385(5) . ?
C14 C17 1.508(4) . ?
C15 C16 1.377(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N3 C18 1.316(4) . ?
N3 C26 1.369(4) . ?
N4 C27 1.265(4) . ?
N4 C28 1.416(4) . ?
C18 C19 1.413(4) . ?
C18 C27 1.471(4) . ?
C19 C20 1.358(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.405(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.417(4) . ?
C21 C26 1.418(4) . ?
C22 C23 1.353(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.401(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.359(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.411(4) . ?
C25 H25A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.379(4) . ?
C28 C29 1.390(4) . ?
C29 C30 1.382(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.373(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.392(5) . ?
C31 C34 1.499(4) . ?
C32 C33 1.377(4) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
C1 N1 C9 117.4(2) . . ?
C10 N2 C11 119.5(3) . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 C10 115.4(3) . . ?
C2 C1 C10 120.6(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2B 120.5 . . ?
C1 C2 H2B 120.5 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 123.7(3) . . ?
C3 C4 C9 117.8(3) . . ?
C5 C4 C9 118.5(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
N1 C9 C8 118.6(3) . . ?
N1 C9 C4 122.2(3) . . ?
C8 C9 C4 119.2(3) . . ?
N2 C10 C1 121.3(3) . . ?
N2 C10 H10A 119.4 . . ?
C1 C10 H10A 119.4 . . ?
C12 C11 C16 118.3(3) . . ?
C12 C11 N2 119.2(3) . . ?
C16 C11 N2 122.3(3) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 117.7(3) . . ?
C15 C14 C17 120.5(3) . . ?
C13 C14 C17 121.8(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 N3 C26 117.7(2) . . ?
C27 N4 C28 119.3(3) . . ?
N3 C18 C19 123.7(3) . . ?
N3 C18 C27 115.4(3) . . ?
C19 C18 C27 120.8(3) . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C22 123.6(3) . . ?
C20 C21 C26 117.8(3) . . ?
C22 C21 C26 118.5(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
N3 C26 C25 118.7(3) . . ?
N3 C26 C21 122.1(3) . . ?
C25 C26 C21 119.1(3) . . ?
N4 C27 C18 121.3(3) . . ?
N4 C27 H27A 119.4 . . ?
C18 C27 H27A 119.4 . . ?
C33 C28 C29 118.6(3) . . ?
C33 C28 N4 119.2(3) . . ?
C29 C28 N4 122.0(3) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C31 C30 C29 121.8(3) . . ?
C31 C30 H30A 119.1 . . ?
C29 C30 H30A 119.1 . . ?
C30 C31 C32 117.3(3) . . ?
C30 C31 C34 121.3(3) . . ?
C32 C31 C34 121.4(3) . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32A 119.2 . . ?
C31 C32 H32A 119.2 . . ?
C28 C33 C32 120.3(3) . . ?
C28 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1483841'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_vrf_PLAT_026_a                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         36 %                  
RESPONSE: Although the crystal is fairly large, the internal disorder within the crystal lattice likely
led to very diffraction pattern. The low crystal quality is illustrated by the fact that it is not 
very transparent and the fragile nature in the handling. As a result, the diffraction intensity
fell sharply with the increase of diffracting angle and there was no many high angle data which,
in turn, limited the resolution of the structure refined.
;

_vrf_PLAT_341_a                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01741 Ang
RESPONSE: Disordered  carbon atoms in the structure leads to low bond precision and due to poor diffraction quality of the crystal it was not possible to model this disorder.

;

_vrf_RINTA_01_a                  
;
PROBLEM: The value of Rint is greater than 0.18  
         Rint given   0.198      
RESPONSE: The low crystal quality is illustrated by the fact that it is not 
very transparent and the fragile nature in the handling. As a result, the diffraction intensity
fell sharply with the increase of diffracting angle and there was no many high angle data which,
in turn, limited the resolution of the structure refined.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 Cl2 N2 Zn'
_chemical_formula_weight         382.59

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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   7.635(3)
_cell_length_b                   13.215(10)
_cell_length_c                   15.956(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.23(4)
_cell_angle_gamma                90
_cell_volume                     1603.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3700
_cell_measurement_theta_min      0.481
_cell_measurement_theta_max      0.554

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.360
_exptl_absorpt_coefficient_mu    1.861
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   multi-scan
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5270
_diffrn_reflns_av_unetI/netI     0.2457
_diffrn_reflns_av_R_equivalents  0.1975
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.339
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             3517
_reflns_number_gt                1261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3517
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.16819
_refine_ls_wR_factor_gt          0.15453
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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_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 0.78357(19) 0.36384(10) 0.21371(8) 0.0444(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5455(5) 0.2694(3) 0.1996(3) 0.0713(12) Uani 1 1 d . . . . .
Cl2 Cl 1.0323(5) 0.2827(3) 0.2404(2) 0.0655(11) Uani 1 1 d . . . . .
N1 N 0.7642(11) 0.4719(6) 0.1206(5) 0.032(2) Uani 1 1 d . . . . .
N2 N 0.7409(12) 0.4914(7) 0.2843(5) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.7192(18) 0.5617(8) 0.1459(8) 0.050(3) Uani 1 1 d . . . . .
C2 C 0.6709(17) 0.6437(9) 0.0943(8) 0.049(3) Uani 1 1 d . . . . .
H2A H 0.6361 0.7054 0.1152 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6787(17) 0.6258(9) 0.0078(8) 0.051(3) Uani 1 1 d . . . . .
H3A H 0.6497 0.6782 -0.0298 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7273(18) 0.5343(9) -0.0233(8) 0.048(3) Uani 1 1 d . . . . .
C5 C 0.7451(17) 0.5159(10) -0.1105(8) 0.054(3) Uani 1 1 d . . . . .
H5A H 0.7126 0.5657 -0.1501 0.065 Uiso 1 1 calc R U . . .
C6 C 0.8074(19) 0.4286(11) -0.1350(7) 0.061(4) Uani 1 1 d . . . . .
H6A H 0.8217 0.4184 -0.1916 0.073 Uiso 1 1 calc R U . . .
C7 C 0.853(2) 0.3497(10) -0.0760(9) 0.061(4) Uani 1 1 d . . . . .
H7A H 0.8928 0.2876 -0.0940 0.073 Uiso 1 1 calc R U . . .
C8 C 0.8379(18) 0.3671(9) 0.0067(7) 0.051(3) Uani 1 1 d . . . . .
H8A H 0.8721 0.3164 0.0452 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7738(15) 0.4568(7) 0.0363(7) 0.034(2) Uani 1 1 d . . . . .
C10 C 0.7099(16) 0.5703(8) 0.2381(7) 0.044(3) Uani 1 1 d . . . . .
H10A H 0.6822 0.6317 0.2621 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7397(16) 0.4964(8) 0.3739(7) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.6918(17) 0.4102(9) 0.4142(7) 0.047(3) Uani 1 1 d . . . . .
H12A H 0.6593 0.3521 0.3839 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6930(17) 0.4119(10) 0.5001(7) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.6524 0.3558 0.5278 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7541(16) 0.4962(11) 0.5471(7) 0.052(3) Uani 1 1 d . . . . .
C15 C 0.7977(18) 0.5799(10) 0.5065(8) 0.053(3) Uani 1 1 d . . . . .
H15A H 0.8272 0.6385 0.5369 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7995(16) 0.5803(9) 0.4185(8) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.8405 0.6364 0.3909 0.061 Uiso 1 1 calc R U . . .
C17 C 0.751(2) 0.4952(11) 0.6421(8) 0.076(5) Uani 1 1 d . . . . .
H17A H 0.7506 0.5635 0.6626 0.114 Uiso 1 1 calc R U . . .
H17B H 0.8538 0.4608 0.6671 0.114 Uiso 1 1 calc R U . . .
H17C H 0.6477 0.4607 0.6567 0.114 Uiso 1 1 calc R U . . .


_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 N1 2.056(9) . ?
Zn1 N2 2.070(9) . ?
Zn1 Cl2 2.188(4) . ?
Zn1 Cl1 2.199(4) . ?
N1 C1 1.310(14) . ?
N1 C9 1.369(13) . ?
N2 C10 1.286(13) . ?
N2 C11 1.432(13) . ?
C1 C2 1.390(14) . ?
C1 C10 1.484(15) . ?
C2 C3 1.406(18) . ?
C2 H2A 0.9300 . ?
C3 C4 1.371(17) . ?
C3 H3A 0.9300 . ?
C4 C9 1.421(14) . ?
C4 C5 1.432(18) . ?
C5 C6 1.320(18) . ?
C5 H5A 0.9300 . ?
C6 C7 1.426(16) . ?
C6 H6A 0.9300 . ?
C7 C8 1.355(18) . ?
C7 H7A 0.9300 . ?
C8 C9 1.382(15) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.372(15) . ?
C11 C12 1.374(15) . ?
C12 C13 1.370(16) . ?
C12 H12A 0.9300 . ?
C13 C14 1.399(17) . ?
C13 H13A 0.9300 . ?
C14 C15 1.339(18) . ?
C14 C17 1.518(16) . ?
C15 C16 1.406(17) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
N1 Zn1 N2 79.8(3) . . ?
N1 Zn1 Cl2 119.0(3) . . ?
N2 Zn1 Cl2 118.0(3) . . ?
N1 Zn1 Cl1 108.4(3) . . ?
N2 Zn1 Cl1 110.4(3) . . ?
Cl2 Zn1 Cl1 115.86(16) . . ?
C1 N1 C9 118.3(9) . . ?
C1 N1 Zn1 114.2(7) . . ?
C9 N1 Zn1 127.0(7) . . ?
C10 N2 C11 121.2(10) . . ?
C10 N2 Zn1 112.2(7) . . ?
C11 N2 Zn1 126.6(7) . . ?
N1 C1 C2 125.9(11) . . ?
N1 C1 C10 114.3(9) . . ?
C2 C1 C10 119.6(11) . . ?
C1 C2 C3 114.7(11) . . ?
C1 C2 H2A 122.6 . . ?
C3 C2 H2A 122.6 . . ?
C4 C3 C2 122.7(11) . . ?
C4 C3 H3A 118.6 . . ?
C2 C3 H3A 118.6 . . ?
C3 C4 C9 116.9(11) . . ?
C3 C4 C5 123.7(12) . . ?
C9 C4 C5 119.2(12) . . ?
C6 C5 C4 120.3(12) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C7 121.2(12) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C8 C7 C6 118.7(13) . . ?
C8 C7 H7A 120.6 . . ?
C6 C7 H7A 120.6 . . ?
C7 C8 C9 122.9(12) . . ?
C7 C8 H8A 118.5 . . ?
C9 C8 H8A 118.5 . . ?
N1 C9 C8 121.0(10) . . ?
N1 C9 C4 121.3(10) . . ?
C8 C9 C4 117.6(11) . . ?
N2 C10 C1 118.9(10) . . ?
N2 C10 H10A 120.5 . . ?
C1 C10 H10A 120.5 . . ?
C16 C11 C12 121.2(11) . . ?
C16 C11 N2 121.5(11) . . ?
C12 C11 N2 117.1(10) . . ?
C13 C12 C11 118.5(11) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C12 C13 C14 121.3(12) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 119.0(11) . . ?
C15 C14 C17 121.2(13) . . ?
C13 C14 C17 119.6(13) . . ?
C14 C15 C16 120.8(12) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C11 C16 C15 118.8(12) . . ?
C11 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         1.453
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.174

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1483842'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 N4 O6 Zn'
_chemical_formula_weight         435.71

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9019(16)
_cell_length_b                   10.1635(17)
_cell_length_c                   11.2566(19)
_cell_angle_alpha                64.866(2)
_cell_angle_beta                 65.559(2)
_cell_angle_gamma                64.576(2)
_cell_volume                     888.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3137
_cell_measurement_theta_min      2.374
_cell_measurement_theta_max      24.992

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.427
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6160
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0117
_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       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.374
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3120
_reflns_number_gt                2829
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3120
_refine_ls_number_parameters     253
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_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_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 0.16579(4) 0.49472(3) 0.21508(3) 0.04090(18) Uani 1 1 d . U . . .
O1 O 0.4630(3) 0.4009(3) -0.1073(3) 0.0769(8) Uani 1 1 d . . . . .
O2 O 0.3576(3) 0.3439(3) 0.1102(3) 0.0684(7) Uani 1 1 d . U . . .
O3 O 0.2737(4) 0.5680(3) -0.0129(3) 0.0809(9) Uani 1 1 d . U . . .
O4 O -0.0720(4) 0.2177(3) 0.3685(3) 0.0757(8) Uani 1 1 d . . . . .
O5 O 0.0637(3) 0.3327(3) 0.3724(3) 0.0649(7) Uani 1 1 d . . . . .
O6 O 0.0126(4) 0.3916(4) 0.1886(3) 0.0801(8) Uani 1 1 d . . . . .
N1 N 0.0285(3) 0.7171(3) 0.2123(2) 0.0370(5) Uani 1 1 d . . . . .
N2 N 0.2453(3) 0.5203(3) 0.3481(2) 0.0390(5) Uani 1 1 d . . . . .
N3 N 0.3688(3) 0.4385(3) -0.0098(3) 0.0528(7) Uani 1 1 d . . . . .
N4 N 0.0000(3) 0.3100(3) 0.3095(3) 0.0522(7) Uani 1 1 d . . . . .
C1 C 0.0637(3) 0.7666(3) 0.2842(3) 0.0398(6) Uani 1 1 d . . . . .
C2 C -0.0029(4) 0.9155(4) 0.2911(3) 0.0482(7) Uani 1 1 d . . . . .
H2A H 0.0255 0.9460 0.3421 0.058 Uiso 1 1 calc R U . . .
C3 C -0.1105(4) 1.0161(3) 0.2223(3) 0.0472(7) Uani 1 1 d . . . . .
H3A H -0.1548 1.1164 0.2250 0.057 Uiso 1 1 calc R U . . .
C4 C -0.1543(3) 0.9690(3) 0.1477(3) 0.0405(6) Uani 1 1 d . . . . .
C5 C -0.2690(4) 1.0661(4) 0.0767(3) 0.0496(7) Uani 1 1 d . . . . .
H5A H -0.3180 1.1668 0.0783 0.060 Uiso 1 1 calc R U . . .
C6 C -0.3073(4) 1.0136(4) 0.0071(4) 0.0541(8) Uani 1 1 d . . . . .
H6A H -0.3840 1.0781 -0.0374 0.065 Uiso 1 1 calc R U . . .
C7 C -0.2332(4) 0.8631(4) 0.0009(4) 0.0556(8) Uani 1 1 d . . . . .
H7A H -0.2606 0.8293 -0.0484 0.067 Uiso 1 1 calc R U . . .
C8 C -0.1199(4) 0.7644(3) 0.0670(3) 0.0483(7) Uani 1 1 d . . . . .
H8A H -0.0702 0.6652 0.0614 0.058 Uiso 1 1 calc R U . . .
C9 C -0.0805(3) 0.8153(3) 0.1429(3) 0.0388(6) Uani 1 1 d . . . . .
C10 C 0.1804(3) 0.6554(3) 0.3574(3) 0.0430(7) Uani 1 1 d . . . . .
H10A H 0.2069 0.6842 0.4110 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3471(3) 0.4059(3) 0.4277(3) 0.0411(6) Uani 1 1 d . . . . .
C12 C 0.4468(4) 0.2797(4) 0.3849(4) 0.0583(9) Uani 1 1 d . . . . .
H12A H 0.4478 0.2725 0.3049 0.070 Uiso 1 1 calc R U . . .
C13 C 0.5456(4) 0.1633(4) 0.4602(4) 0.0617(10) Uani 1 1 d . . . . .
H13A H 0.6135 0.0796 0.4293 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5450(4) 0.1697(4) 0.5812(3) 0.0492(7) Uani 1 1 d . . . . .
C15 C 0.4456(5) 0.2970(5) 0.6220(4) 0.0635(10) Uani 1 1 d . . . . .
H15A H 0.4454 0.3046 0.7015 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3468(4) 0.4132(4) 0.5485(4) 0.0580(9) Uani 1 1 d . . . . .
H16A H 0.2794 0.4971 0.5795 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6499(5) 0.0410(5) 0.6633(4) 0.0687(10) Uani 1 1 d . . . . .
H17A H 0.7099 -0.0369 0.6185 0.103 Uiso 1 1 calc R U . . .
H17B H 0.7189 0.0785 0.6712 0.103 Uiso 1 1 calc R U . . .
H17C H 0.5881 -0.0010 0.7529 0.103 Uiso 1 1 calc R U . . .


_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 N1 2.072(2) . ?
Zn1 O5 2.083(3) . ?
Zn1 N2 2.100(2) . ?
Zn1 O2 2.129(2) . ?
Zn1 O3 2.252(3) . ?
Zn1 O6 2.344(3) . ?
Zn1 N3 2.609(3) . ?
Zn1 N4 2.619(3) . ?
O1 N3 1.193(4) . ?
O2 N3 1.275(4) . ?
O3 N3 1.243(4) . ?
O4 N4 1.217(4) . ?
O5 N4 1.260(4) . ?
O6 N4 1.243(4) . ?
N1 C1 1.327(4) . ?
N1 C9 1.372(4) . ?
N2 C10 1.272(4) . ?
N2 C11 1.424(4) . ?
C1 C2 1.390(4) . ?
C1 C10 1.472(4) . ?
C2 C3 1.362(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.421(4) . ?
C4 C9 1.426(4) . ?
C5 C6 1.349(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.403(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.382(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.405(4) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(4) . ?
C11 C16 1.391(4) . ?
C12 C13 1.384(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.387(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.376(5) . ?
C14 C17 1.498(5) . ?
C15 C16 1.373(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
N1 Zn1 O5 112.96(10) . . ?
N1 Zn1 N2 81.22(9) . . ?
O5 Zn1 N2 91.86(10) . . ?
N1 Zn1 O2 148.09(11) . . ?
O5 Zn1 O2 97.86(11) . . ?
N2 Zn1 O2 106.76(10) . . ?
N1 Zn1 O3 91.60(10) . . ?
O5 Zn1 O3 142.42(11) . . ?
N2 Zn1 O3 120.79(12) . . ?
O2 Zn1 O3 57.45(10) . . ?
N1 Zn1 O6 104.82(10) . . ?
O5 Zn1 O6 56.55(11) . . ?
N2 Zn1 O6 147.96(11) . . ?
O2 Zn1 O6 84.88(12) . . ?
O3 Zn1 O6 90.81(12) . . ?
N1 Zn1 N3 119.78(9) . . ?
O5 Zn1 N3 121.93(9) . . ?
N2 Zn1 N3 117.71(9) . . ?
O2 Zn1 N3 29.02(10) . . ?
O3 Zn1 N3 28.43(9) . . ?
O6 Zn1 N3 87.07(10) . . ?
N1 Zn1 N4 112.47(9) . . ?
O5 Zn1 N4 28.25(10) . . ?
N2 Zn1 N4 120.05(9) . . ?
O2 Zn1 N4 90.62(11) . . ?
O3 Zn1 N4 116.92(11) . . ?
O6 Zn1 N4 28.32(9) . . ?
N3 Zn1 N4 105.02(8) . . ?
N3 O2 Zn1 96.87(19) . . ?
N3 O3 Zn1 91.96(19) . . ?
N4 O5 Zn1 100.2(2) . . ?
N4 O6 Zn1 88.2(2) . . ?
C1 N1 C9 119.2(2) . . ?
C1 N1 Zn1 111.19(18) . . ?
C9 N1 Zn1 129.51(19) . . ?
C10 N2 C11 121.9(2) . . ?
C10 N2 Zn1 110.19(19) . . ?
C11 N2 Zn1 127.72(18) . . ?
O1 N3 O3 125.2(3) . . ?
O1 N3 O2 121.1(3) . . ?
O3 N3 O2 113.7(3) . . ?
O1 N3 Zn1 174.9(3) . . ?
O3 N3 Zn1 59.60(16) . . ?
O2 N3 Zn1 54.11(15) . . ?
O4 N4 O6 124.8(3) . . ?
O4 N4 O5 120.3(3) . . ?
O6 N4 O5 114.9(3) . . ?
O4 N4 Zn1 171.8(3) . . ?
O6 N4 Zn1 63.5(2) . . ?
O5 N4 Zn1 51.51(16) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 C10 116.6(2) . . ?
C2 C1 C10 120.3(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 123.3(3) . . ?
C3 C4 C9 118.2(3) . . ?
C5 C4 C9 118.5(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
N1 C9 C8 119.9(3) . . ?
N1 C9 C4 120.2(3) . . ?
C8 C9 C4 119.8(3) . . ?
N2 C10 C1 120.6(3) . . ?
N2 C10 H10A 119.7 . . ?
C1 C10 H10A 119.7 . . ?
C12 C11 C16 118.7(3) . . ?
C12 C11 N2 118.0(3) . . ?
C16 C11 N2 123.2(3) . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C17 121.8(3) . . ?
C13 C14 C17 120.4(3) . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C11 C16 H16A 119.9 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1483843'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H60 N6 O12 Zn3'
_chemical_formula_weight         1289.34

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   20.6277(7)
_cell_length_b                   13.7800(4)
_cell_length_c                   27.5778(10)
_cell_angle_alpha                90
_cell_angle_beta                 131.704(2)
_cell_angle_gamma                90
_cell_volume                     5852.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13521
_cell_measurement_theta_min      0.603
_cell_measurement_theta_max      0.662

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             2663
_exptl_transmission_factor_min   0.627
_exptl_transmission_factor_max   0.683
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    1.288
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21490
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.118
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13369
_reflns_number_gt                7478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13369
_refine_ls_number_parameters     757
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.2147
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.106
_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_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
O12 O 0.1694(3) 0.8434(3) 0.0398(2) 0.0999(14) Uani 1 1 d . . . . .
O10 O 0.0361(3) 0.7083(3) -0.08341(18) 0.0781(11) Uani 1 1 d . . . . .
O11 O 0.0411(3) 0.8591(2) 0.00464(19) 0.0702(10) Uani 1 1 d . . . . .
O9 O 0.0984(3) 0.5687(3) -0.0511(2) 0.0891(13) Uani 1 1 d . . . . .
C61 C 0.0480(4) 0.6260(4) -0.1516(3) 0.0766(17) Uani 1 1 d . . . . .
H61A H 0.0184 0.6829 -0.1778 0.115 Uiso 1 1 calc R U . . .
H61B H 0.1031 0.6205 -0.1401 0.115 Uiso 1 1 calc R U . . .
H61C H 0.0135 0.5696 -0.1757 0.115 Uiso 1 1 calc R U . . .
C62 C 0.1127(4) 0.8955(4) 0.0284(2) 0.0585(13) Uani 1 1 d . . . . .
C63 C 0.1273(4) 1.0028(4) 0.0424(3) 0.0887(19) Uani 1 1 d . . . . .
H63A H 0.0761 1.0319 0.0304 0.133 Uiso 1 1 calc R U . . .
H63B H 0.1754 1.0129 0.0879 0.133 Uiso 1 1 calc R U . . .
H63C H 0.1399 1.0321 0.0179 0.133 Uiso 1 1 calc R U . . .
O8 O 0.1572(3) 0.4871(3) 0.3034(2) 0.1051(11) Uani 1 1 d . U . . .
O7 O 0.2817(3) 0.4768(3) 0.3304(2) 0.0769(11) Uani 1 1 d . . . . .
Zn1 Zn 0.39565(3) 0.05093(4) 0.32539(2) 0.04934(18) Uani 1 1 d . . . . .
Zn2 Zn 0.26176(4) 0.61617(4) 0.33913(3) 0.05120(18) Uani 1 1 d . . . . .
Zn3 Zn 0.06861(3) 0.71944(4) -0.00028(2) 0.04634(17) Uani 1 1 d . . . . .
O1 O 0.3641(2) 0.1897(3) 0.33044(19) 0.0713(10) Uani 1 1 d . . . . .
O2 O 0.4926(3) 0.1778(3) 0.3662(2) 0.0945(13) Uani 1 1 d . . . . .
O3 O 0.3725(3) 0.0385(3) 0.24547(19) 0.0807(7) Uani 1 1 d . U . . .
O4 O 0.4121(4) -0.1048(4) 0.2728(3) 0.147(2) Uani 1 1 d . . . . .
O5 O 0.3002(3) 0.6289(3) 0.4246(2) 0.0889(10) Uani 1 1 d . U . . .
O6 O 0.2377(3) 0.7645(3) 0.3873(2) 0.1042(13) Uani 1 1 d . U . . .
N1 N 0.4738(2) -0.0353(2) 0.40848(16) 0.0439(8) Uani 1 1 d . . . . .
N2 N 0.2994(2) -0.0152(3) 0.32243(16) 0.0452(8) Uani 1 1 d . . . . .
N3 N 0.1803(2) 0.7002(3) 0.25483(17) 0.0459(9) Uani 1 1 d . . . . .
N4 N 0.3545(2) 0.6765(2) 0.33618(17) 0.0457(9) Uani 1 1 d . . . . .
N5 N 0.1447(2) 0.6299(2) 0.08112(15) 0.0381(8) Uani 1 1 d . . . . .
N6 N -0.0289(2) 0.6550(2) -0.00422(16) 0.0423(8) Uani 1 1 d . . . . .
C1 C 0.4278(3) -0.0860(3) 0.4178(2) 0.0468(10) Uani 1 1 d . . . . .
C2 C 0.4653(3) -0.1474(4) 0.4712(2) 0.0589(13) Uani 1 1 d . . . . .
H2A H 0.4310 -0.1821 0.4758 0.071 Uiso 1 1 calc R U . . .
C3 C 0.5542(3) -0.1548(4) 0.5165(2) 0.0613(13) Uani 1 1 d . . . . .
H3A H 0.5807 -0.1952 0.5523 0.074 Uiso 1 1 calc R U . . .
C4 C 0.6051(3) -0.1024(3) 0.5094(2) 0.0513(11) Uani 1 1 d . . . . .
C5 C 0.6969(3) -0.1042(4) 0.5548(2) 0.0652(14) Uani 1 1 d . . . . .
H5A H 0.7260 -0.1423 0.5919 0.078 Uiso 1 1 calc R U . . .
C6 C 0.7427(3) -0.0524(4) 0.5455(3) 0.0702(15) Uani 1 1 d . . . . .
H6A H 0.8030 -0.0534 0.5768 0.084 Uiso 1 1 calc R U . . .
C7 C 0.7009(3) 0.0031(4) 0.4895(3) 0.0670(14) Uani 1 1 d . . . . .
H7A H 0.7336 0.0376 0.4834 0.080 Uiso 1 1 calc R U . . .
C8 C 0.6121(3) 0.0073(4) 0.4434(2) 0.0591(13) Uani 1 1 d . . . . .
H8A H 0.5848 0.0436 0.4059 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5624(3) -0.0436(3) 0.4530(2) 0.0463(10) Uani 1 1 d . . . . .
C10 C 0.3340(3) -0.0725(3) 0.3704(2) 0.0488(11) Uani 1 1 d . . . . .
H10A H 0.2992 -0.1058 0.3750 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2077(3) 0.0013(3) 0.2761(2) 0.0440(10) Uani 1 1 d . . . . .
C12 C 0.1493(3) -0.0409(3) 0.2785(2) 0.0498(11) Uani 1 1 d . . . . .
H12A H 0.1689 -0.0829 0.3123 0.060 Uiso 1 1 calc R U . . .
C13 C 0.0620(3) -0.0208(3) 0.2309(2) 0.0520(11) Uani 1 1 d . . . . .
H13A H 0.0236 -0.0499 0.2334 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0297(3) 0.0403(4) 0.1803(2) 0.0524(11) Uani 1 1 d . . . . .
C15 C 0.0888(3) 0.0831(5) 0.1786(3) 0.0835(19) Uani 1 1 d . . . . .
H15A H 0.0690 0.1257 0.1450 0.100 Uiso 1 1 calc R U . . .
C16 C 0.1767(3) 0.0638(4) 0.2258(3) 0.0758(17) Uani 1 1 d . . . . .
H16A H 0.2152 0.0934 0.2235 0.091 Uiso 1 1 calc R U . . .
C17 C -0.0657(3) 0.0608(4) 0.1288(3) 0.0711(16) Uani 1 1 d . . . . .
H17A H -0.0757 0.1051 0.0975 0.107 Uiso 1 1 calc R U . . .
H17B H -0.0963 0.0013 0.1075 0.107 Uiso 1 1 calc R U . . .
H17C H -0.0862 0.0890 0.1483 0.107 Uiso 1 1 calc R U . . .
C18 C 0.4346(4) 0.2279(4) 0.3544(2) 0.0557(12) Uani 1 1 d . . . . .
C19 C 0.4502(4) 0.3335(4) 0.3711(3) 0.0878(19) Uani 1 1 d . . . . .
H19A H 0.3988 0.3624 0.3589 0.132 Uiso 1 1 calc R U . . .
H19B H 0.4975 0.3411 0.4170 0.132 Uiso 1 1 calc R U . . .
H19C H 0.4644 0.3649 0.3481 0.132 Uiso 1 1 calc R U . . .
C20 C 0.3868(4) -0.0400(5) 0.2355(3) 0.0799(8) Uani 1 1 d . U . . .
C21 C 0.3762(4) -0.0548(4) 0.1762(2) 0.0730(16) Uani 1 1 d . . . . .
H21A H 0.3554 0.0041 0.1513 0.110 Uiso 1 1 calc R U . . .
H21B H 0.4312 -0.0718 0.1896 0.110 Uiso 1 1 calc R U . . .
H21C H 0.3353 -0.1061 0.1500 0.110 Uiso 1 1 calc R U . . .
C22 C 0.2240(3) 0.7445(3) 0.2411(2) 0.0465(10) Uani 1 1 d . . . . .
C23 C 0.1833(3) 0.8040(3) 0.1861(2) 0.0547(12) Uani 1 1 d . . . . .
H23A H 0.2157 0.8352 0.1784 0.066 Uiso 1 1 calc R U . . .
C24 C 0.0955(3) 0.8149(4) 0.1444(2) 0.0564(12) Uani 1 1 d . . . . .
H24A H 0.0672 0.8525 0.1072 0.068 Uiso 1 1 calc R U . . .
C25 C 0.0481(3) 0.7700(3) 0.1574(2) 0.0504(11) Uani 1 1 d . . . . .
C26 C -0.0431(3) 0.7810(4) 0.1160(3) 0.0645(14) Uani 1 1 d . . . . .
H26A H -0.0734 0.8176 0.0782 0.077 Uiso 1 1 calc R U . . .
C27 C -0.0860(4) 0.7378(4) 0.1318(3) 0.0809(17) Uani 1 1 d . . . . .
H27A H -0.1459 0.7451 0.1045 0.097 Uiso 1 1 calc R U . . .
C28 C -0.0417(4) 0.6826(4) 0.1886(3) 0.0796(17) Uani 1 1 d . . . . .
H28A H -0.0722 0.6537 0.1987 0.096 Uiso 1 1 calc R U . . .
C29 C 0.0467(3) 0.6711(4) 0.2294(3) 0.0636(14) Uani 1 1 d . . . . .
H29A H 0.0760 0.6353 0.2674 0.076 Uiso 1 1 calc R U . . .
C30 C 0.0926(3) 0.7129(3) 0.2139(2) 0.0473(11) Uani 1 1 d . . . . .
C31 C 0.3185(3) 0.7285(3) 0.2864(2) 0.0513(11) Uani 1 1 d . . . . .
H31A H 0.3515 0.7566 0.2783 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4458(3) 0.6585(3) 0.3803(2) 0.0482(11) Uani 1 1 d . . . . .
C33 C 0.5023(3) 0.7082(4) 0.3786(3) 0.0631(13) Uani 1 1 d . . . . .
H33A H 0.4816 0.7569 0.3480 0.076 Uiso 1 1 calc R U . . .
C34 C 0.5896(3) 0.6853(4) 0.4224(3) 0.0695(15) Uani 1 1 d . . . . .
H34A H 0.6273 0.7205 0.4215 0.083 Uiso 1 1 calc R U . . .
C35 C 0.6224(3) 0.6126(4) 0.4669(3) 0.0628(13) Uani 1 1 d . . . . .
C36 C 0.5657(4) 0.5646(4) 0.4685(3) 0.0810(18) Uani 1 1 d . . . . .
H36A H 0.5868 0.5156 0.4990 0.097 Uiso 1 1 calc R U . . .
C37 C 0.4786(3) 0.5865(4) 0.4265(3) 0.0722(16) Uani 1 1 d . . . . .
H37A H 0.4419 0.5530 0.4292 0.087 Uiso 1 1 calc R U . . .
C38 C 0.7179(4) 0.5863(5) 0.5123(3) 0.099(2) Uani 1 1 d . . . . .
H38A H 0.7294 0.5340 0.5401 0.149 Uiso 1 1 calc R U . . .
H38B H 0.7327 0.5665 0.4873 0.149 Uiso 1 1 calc R U . . .
H38C H 0.7522 0.6417 0.5383 0.149 Uiso 1 1 calc R U . . .
C39 C 0.2744(4) 0.7033(4) 0.4308(3) 0.0687(9) Uani 1 1 d . U . . .
C40 C 0.2869(4) 0.7197(4) 0.4898(3) 0.0725(16) Uani 1 1 d . . . . .
H40A H 0.3165 0.6651 0.5185 0.109 Uiso 1 1 calc R U . . .
H40B H 0.3209 0.7773 0.5116 0.109 Uiso 1 1 calc R U . . .
H40C H 0.2314 0.7274 0.4775 0.109 Uiso 1 1 calc R U . . .
C41 C 0.2145(5) 0.4381(5) 0.3119(3) 0.0830(14) Uani 1 1 d . U . . .
C42 C 0.2023(5) 0.3295(4) 0.3005(4) 0.113(3) Uani 1 1 d . . . . .
H42A H 0.2518 0.3022 0.3091 0.170 Uiso 1 1 calc R U . . .
H42B H 0.1962 0.3007 0.3290 0.170 Uiso 1 1 calc R U . . .
H42C H 0.1510 0.3169 0.2562 0.170 Uiso 1 1 calc R U . . .
C43 C 0.0977(3) 0.5812(3) 0.09025(19) 0.0407(9) Uani 1 1 d . . . . .
C44 C 0.1342(3) 0.5185(3) 0.1428(2) 0.0529(11) Uani 1 1 d . . . . .
H44A H 0.0993 0.4853 0.1473 0.063 Uiso 1 1 calc R U . . .
C45 C 0.2225(3) 0.5071(3) 0.1873(2) 0.0518(11) Uani 1 1 d . . . . .
H45A H 0.2480 0.4668 0.2230 0.062 Uiso 1 1 calc R U . . .
C46 C 0.2742(3) 0.5554(3) 0.1796(2) 0.0442(10) Uani 1 1 d . . . . .
C47 C 0.3665(3) 0.5473(4) 0.2238(2) 0.0588(13) Uani 1 1 d . . . . .
H47A H 0.3949 0.5076 0.2601 0.071 Uiso 1 1 calc R U . . .
C48 C 0.4125(3) 0.5961(4) 0.2137(3) 0.0679(15) Uani 1 1 d . . . . .
H48A H 0.4727 0.5907 0.2434 0.082 Uiso 1 1 calc R U . . .
C49 C 0.3712(3) 0.6558(4) 0.1587(3) 0.0634(14) Uani 1 1 d . . . . .
H49A H 0.4041 0.6881 0.1519 0.076 Uiso 1 1 calc R U . . .
C50 C 0.2837(3) 0.6663(3) 0.1158(2) 0.0537(12) Uani 1 1 d . . . . .
H50A H 0.2572 0.7065 0.0799 0.064 Uiso 1 1 calc R U . . .
C51 C 0.2329(3) 0.6176(3) 0.12464(18) 0.0393(9) Uani 1 1 d . . . . .
C52 C 0.0037(3) 0.5962(3) 0.0428(2) 0.0483(11) Uani 1 1 d . . . . .
H52A H -0.0318 0.5632 0.0468 0.058 Uiso 1 1 calc R U . . .
C53 C -0.1202(3) 0.6721(3) -0.0512(2) 0.0425(10) Uani 1 1 d . . . . .
C54 C -0.1800(3) 0.6286(4) -0.0503(2) 0.0592(13) Uani 1 1 d . . . . .
H54A H -0.1611 0.5865 -0.0167 0.071 Uiso 1 1 calc R U . . .
C55 C -0.2667(3) 0.6476(4) -0.0986(2) 0.0580(13) Uani 1 1 d . . . . .
H55A H -0.3056 0.6176 -0.0969 0.070 Uiso 1 1 calc R U . . .
C56 C -0.2985(3) 0.7086(3) -0.1490(2) 0.0525(11) Uani 1 1 d . . . . .
C57 C -0.2399(3) 0.7519(4) -0.1504(3) 0.0810(18) Uani 1 1 d . . . . .
H57A H -0.2596 0.7942 -0.1840 0.097 Uiso 1 1 calc R U . . .
C58 C -0.1515(3) 0.7336(4) -0.1020(3) 0.0745(17) Uani 1 1 d . . . . .
H58A H -0.1129 0.7634 -0.1041 0.089 Uiso 1 1 calc R U . . .
C59 C -0.3948(3) 0.7255(4) -0.2025(3) 0.0727(16) Uani 1 1 d . . . . .
H59A H -0.4048 0.7703 -0.2335 0.109 Uiso 1 1 calc R U . . .
H59B H -0.4230 0.6650 -0.2236 0.109 Uiso 1 1 calc R U . . .
H59C H -0.4177 0.7518 -0.1843 0.109 Uiso 1 1 calc R U . . .
C60 C 0.0618(3) 0.6338(3) -0.0910(2) 0.0458(10) 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
O12 C62 1.221(6) . ?
O12 Zn3 2.325(4) . ?
O10 C60 1.236(5) . ?
O10 Zn3 1.919(3) . ?
O11 C62 1.255(6) . ?
O11 Zn3 2.036(3) . ?
O9 C60 1.217(5) . ?
C61 C60 1.500(6) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.509(7) . ?
C62 Zn3 2.525(5) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
O8 C41 1.241(7) . ?
O8 Zn2 2.441(5) . ?
O7 C41 1.235(7) . ?
O7 Zn2 2.012(4) . ?
Zn1 O3 1.927(4) . ?
Zn1 O1 2.054(3) . ?
Zn1 N1 2.085(3) . ?
Zn1 N2 2.136(4) . ?
Zn1 O2 2.308(4) . ?
Zn1 C18 2.525(5) . ?
Zn2 O5 1.930(4) . ?
Zn2 N3 2.091(3) . ?
Zn2 N4 2.137(4) . ?
Zn2 C41 2.562(6) . ?
Zn3 N5 2.083(3) . ?
Zn3 N6 2.135(3) . ?
O1 C18 1.244(6) . ?
O2 C18 1.223(6) . ?
O3 C20 1.201(7) . ?
O4 C20 1.190(7) . ?
O5 C39 1.218(6) . ?
O6 C39 1.231(7) . ?
N1 C1 1.334(5) . ?
N1 C9 1.369(5) . ?
N2 C10 1.275(5) . ?
N2 C11 1.430(5) . ?
N3 C22 1.335(5) . ?
N3 C30 1.365(6) . ?
N4 C31 1.262(5) . ?
N4 C32 1.427(6) . ?
N5 C43 1.334(5) . ?
N5 C51 1.368(5) . ?
N6 C52 1.277(5) . ?
N6 C53 1.425(5) . ?
C1 C2 1.402(6) . ?
C1 C10 1.458(6) . ?
C2 C3 1.374(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.392(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.414(7) . ?
C4 C9 1.424(6) . ?
C5 C6 1.338(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.393(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.370(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.404(6) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.376(6) . ?
C11 C12 1.380(6) . ?
C12 C13 1.377(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.365(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.384(7) . ?
C14 C17 1.501(6) . ?
C15 C16 1.383(7) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.495(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.512(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.408(6) . ?
C22 C31 1.473(6) . ?
C23 C24 1.362(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.392(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.416(7) . ?
C25 C30 1.409(6) . ?
C26 C27 1.358(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.401(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.373(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.395(6) . ?
C29 H29A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.380(6) . ?
C32 C37 1.386(6) . ?
C33 C34 1.382(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.365(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.370(7) . ?
C35 C38 1.516(7) . ?
C36 C37 1.376(7) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.487(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.515(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.399(6) . ?
C43 C52 1.461(6) . ?
C44 C45 1.369(6) . ?
C44 H44A 0.9300 . ?
C45 C46 1.388(6) . ?
C45 H45A 0.9300 . ?
C46 C47 1.426(6) . ?
C46 C51 1.428(5) . ?
C47 C48 1.335(7) . ?
C47 H47A 0.9300 . ?
C48 C49 1.407(7) . ?
C48 H48A 0.9300 . ?
C49 C50 1.355(6) . ?
C49 H49A 0.9300 . ?
C50 C51 1.397(6) . ?
C50 H50A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C58 1.377(6) . ?
C53 C54 1.388(6) . ?
C54 C55 1.368(6) . ?
C54 H54A 0.9300 . ?
C55 C56 1.363(6) . ?
C55 H55A 0.9300 . ?
C56 C57 1.370(7) . ?
C56 C59 1.508(6) . ?
C57 C58 1.390(7) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 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
C62 O12 Zn3 84.8(4) . . ?
C60 O10 Zn3 114.9(3) . . ?
C62 O11 Zn3 97.4(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O12 C62 O11 119.5(5) . . ?
O12 C62 C63 121.0(6) . . ?
O11 C62 C63 119.4(5) . . ?
O12 C62 Zn3 66.5(3) . . ?
O11 C62 Zn3 53.1(3) . . ?
C63 C62 Zn3 172.5(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C41 O8 Zn2 81.1(4) . . ?
C41 O7 Zn2 101.5(4) . . ?
O3 Zn1 O1 108.16(16) . . ?
O3 Zn1 N1 128.93(16) . . ?
O1 Zn1 N1 120.28(15) . . ?
O3 Zn1 N2 113.66(15) . . ?
O1 Zn1 N2 94.11(14) . . ?
N1 Zn1 N2 79.51(14) . . ?
O3 Zn1 O2 95.73(17) . . ?
O1 Zn1 O2 58.16(14) . . ?
N1 Zn1 O2 96.37(15) . . ?
N2 Zn1 O2 145.45(14) . . ?
O3 Zn1 C18 103.47(16) . . ?
O1 Zn1 C18 29.29(14) . . ?
N1 Zn1 C18 110.61(15) . . ?
N2 Zn1 C18 121.05(15) . . ?
O2 Zn1 C18 28.86(14) . . ?
O5 Zn2 O7 106.41(17) . . ?
O5 Zn2 N3 132.89(16) . . ?
O7 Zn2 N3 118.22(15) . . ?
O5 Zn2 N4 111.07(16) . . ?
O7 Zn2 N4 96.15(14) . . ?
N3 Zn2 N4 79.60(14) . . ?
O5 Zn2 O8 95.40(17) . . ?
O7 Zn2 O8 56.81(16) . . ?
N3 Zn2 O8 96.58(15) . . ?
N4 Zn2 O8 147.30(14) . . ?
O5 Zn2 C41 102.25(18) . . ?
O7 Zn2 C41 28.20(18) . . ?
N3 Zn2 C41 109.73(18) . . ?
N4 Zn2 C41 122.51(17) . . ?
O8 Zn2 C41 28.61(16) . . ?
O10 Zn3 O11 105.30(15) . . ?
O10 Zn3 N5 130.83(14) . . ?
O11 Zn3 N5 122.13(14) . . ?
O10 Zn3 N6 109.74(16) . . ?
O11 Zn3 N6 95.80(14) . . ?
N5 Zn3 N6 79.48(13) . . ?
O10 Zn3 O12 96.79(18) . . ?
O11 Zn3 O12 58.30(14) . . ?
N5 Zn3 O12 97.38(14) . . ?
N6 Zn3 O12 147.56(15) . . ?
O10 Zn3 C62 102.56(16) . . ?
O11 Zn3 C62 29.52(15) . . ?
N5 Zn3 C62 112.06(14) . . ?
N6 Zn3 C62 123.10(16) . . ?
O12 Zn3 C62 28.78(14) . . ?
C18 O1 Zn1 96.9(3) . . ?
C18 O2 Zn1 85.5(3) . . ?
C20 O3 Zn1 115.5(4) . . ?
C39 O5 Zn2 112.7(4) . . ?
C1 N1 C9 118.6(4) . . ?
C1 N1 Zn1 112.5(3) . . ?
C9 N1 Zn1 128.9(3) . . ?
C10 N2 C11 121.4(4) . . ?
C10 N2 Zn1 111.1(3) . . ?
C11 N2 Zn1 127.5(3) . . ?
C22 N3 C30 118.8(4) . . ?
C22 N3 Zn2 112.0(3) . . ?
C30 N3 Zn2 129.2(3) . . ?
C31 N4 C32 121.0(4) . . ?
C31 N4 Zn2 111.6(3) . . ?
C32 N4 Zn2 127.3(3) . . ?
C43 N5 C51 118.8(3) . . ?
C43 N5 Zn3 112.3(3) . . ?
C51 N5 Zn3 128.9(3) . . ?
C52 N6 C53 120.9(4) . . ?
C52 N6 Zn3 111.7(3) . . ?
C53 N6 Zn3 127.4(3) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 C10 116.7(4) . . ?
C2 C1 C10 119.7(4) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C5 123.8(4) . . ?
C3 C4 C9 118.2(4) . . ?
C5 C4 C9 118.0(4) . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
N1 C9 C8 119.7(4) . . ?
N1 C9 C4 121.0(4) . . ?
C8 C9 C4 119.3(4) . . ?
N2 C10 C1 120.2(4) . . ?
N2 C10 H10A 119.9 . . ?
C1 C10 H10A 119.9 . . ?
C16 C11 C12 118.6(4) . . ?
C16 C11 N2 116.9(4) . . ?
C12 C11 N2 124.5(4) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C14 C13 C12 122.6(4) . . ?
C14 C13 H13A 118.7 . . ?
C12 C13 H13A 118.7 . . ?
C13 C14 C15 117.2(4) . . ?
C13 C14 C17 121.7(4) . . ?
C15 C14 C17 121.1(4) . . ?
C14 C15 C16 121.2(5) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C11 C16 C15 120.6(5) . . ?
C11 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 O1 119.5(5) . . ?
O2 C18 C19 119.7(5) . . ?
O1 C18 C19 120.8(5) . . ?
O2 C18 Zn1 65.7(3) . . ?
O1 C18 Zn1 53.8(3) . . ?
C19 C18 Zn1 174.4(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 O3 120.7(6) . . ?
O4 C20 C21 120.0(6) . . ?
O3 C20 C21 119.3(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 122.7(4) . . ?
N3 C22 C31 116.9(4) . . ?
C23 C22 C31 120.4(4) . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 121.9(4) . . ?
C24 C25 C30 118.8(4) . . ?
C26 C25 C30 119.3(5) . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 121.2(5) . . ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
N3 C30 C29 119.4(4) . . ?
N3 C30 C25 121.0(4) . . ?
C29 C30 C25 119.5(5) . . ?
N4 C31 C22 119.8(4) . . ?
N4 C31 H31A 120.1 . . ?
C22 C31 H31A 120.1 . . ?
C33 C32 C37 118.7(5) . . ?
C33 C32 N4 123.3(4) . . ?
C37 C32 N4 118.0(4) . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C35 C34 C33 122.1(5) . . ?
C35 C34 H34A 119.0 . . ?
C33 C34 H34A 119.0 . . ?
C34 C35 C36 117.5(5) . . ?
C34 C35 C38 120.8(5) . . ?
C36 C35 C38 121.7(5) . . ?
C35 C36 C37 122.1(5) . . ?
C35 C36 H36A 118.9 . . ?
C37 C36 H36A 118.9 . . ?
C36 C37 C32 119.8(5) . . ?
C36 C37 H37A 120.1 . . ?
C32 C37 H37A 120.1 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 O5 119.0(5) . . ?
O6 C39 C40 120.4(6) . . ?
O5 C39 C40 120.6(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O8 C41 O7 120.6(6) . . ?
O8 C41 C42 119.5(6) . . ?
O7 C41 C42 119.9(6) . . ?
O8 C41 Zn2 70.3(4) . . ?
O7 C41 Zn2 50.3(3) . . ?
C42 C41 Zn2 170.1(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C44 123.1(4) . . ?
N5 C43 C52 117.2(4) . . ?
C44 C43 C52 119.6(4) . . ?
C45 C44 C43 118.6(4) . . ?
C45 C44 H44A 120.7 . . ?
C43 C44 H44A 120.7 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C45 C46 C47 123.7(4) . . ?
C45 C46 C51 118.2(4) . . ?
C47 C46 C51 118.0(4) . . ?
C48 C47 C46 120.8(5) . . ?
C48 C47 H47A 119.6 . . ?
C46 C47 H47A 119.6 . . ?
C47 C48 C49 120.9(5) . . ?
C47 C48 H48A 119.5 . . ?
C49 C48 H48A 119.5 . . ?
C50 C49 C48 120.3(5) . . ?
C50 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C49 C50 C51 120.9(5) . . ?
C49 C50 H50A 119.6 . . ?
C51 C50 H50A 119.6 . . ?
N5 C51 C50 120.1(4) . . ?
N5 C51 C46 120.8(4) . . ?
C50 C51 C46 119.1(4) . . ?
N6 C52 C43 119.2(4) . . ?
N6 C52 H52A 120.4 . . ?
C43 C52 H52A 120.4 . . ?
C58 C53 C54 117.6(4) . . ?
C58 C53 N6 118.0(4) . . ?
C54 C53 N6 124.3(4) . . ?
C55 C54 C53 120.1(4) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C56 C55 C54 122.8(4) . . ?
C56 C55 H55A 118.6 . . ?
C54 C55 H55A 118.6 . . ?
C55 C56 C57 117.5(4) . . ?
C55 C56 C59 121.3(4) . . ?
C57 C56 C59 121.2(4) . . ?
C56 C57 C58 120.9(5) . . ?
C56 C57 H57A 119.5 . . ?
C58 C57 H57A 119.5 . . ?
C53 C58 C57 121.0(5) . . ?
C53 C58 H58A 119.5 . . ?
C57 C58 H58A 119.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O9 C60 O10 122.4(5) . . ?
O9 C60 C61 120.0(5) . . ?
O10 C60 C61 117.6(4) . . ?

_refine_diff_density_max         1.376
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1483844'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H60 Cd3 N6 O12'
_chemical_formula_weight         1430.40

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   20.8054(12)
_cell_length_b                   13.7431(8)
_cell_length_c                   27.7650(12)
_cell_angle_alpha                90
_cell_angle_beta                 131.796(3)
_cell_angle_gamma                90
_cell_volume                     5918.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13486
_cell_measurement_theta_min      1.467
_cell_measurement_theta_max      27.428

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    1.136
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27991
_diffrn_reflns_av_unetI/netI     0.1424
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.467
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measured_fraction_theta_full 0.794
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_Laue_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_point_group_measured_fraction_full 0.794
_reflns_number_total             10834
_reflns_number_gt                4683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10834
_refine_ls_number_parameters     757
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_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_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
C17 C -0.2151(6) 0.9128(8) -0.0101(6) 0.100(4) Uani 1 1 d . . . . .
H17A H -0.2245 0.9660 -0.0366 0.150 Uiso 1 1 calc R U . . .
H17B H -0.2500 0.8585 -0.0371 0.150 Uiso 1 1 calc R U . . .
H17C H -0.2304 0.9324 0.0143 0.150 Uiso 1 1 calc R U . . .
C18 C 0.2813(5) 1.0650(6) 0.1835(4) 0.046(2) Uani 1 1 d . . . . .
C19 C 0.3026(5) 1.1694(6) 0.2015(5) 0.069(3) Uani 1 1 d . . . . .
H19A H 0.2521 1.2035 0.1869 0.104 Uiso 1 1 calc R U . . .
H19B H 0.3470 1.1751 0.2476 0.104 Uiso 1 1 calc R U . . .
H19C H 0.3224 1.1970 0.1816 0.104 Uiso 1 1 calc R U . . .
C20 C 0.2227(5) 0.7997(6) 0.0598(4) 0.0429(19) Uani 1 1 d . . . . .
C21 C 0.2152(5) 0.7707(8) 0.0046(4) 0.068(3) Uani 1 1 d . . . . .
H21A H 0.1693 0.8067 -0.0332 0.102 Uiso 1 1 calc R U . . .
H21B H 0.2684 0.7845 0.0149 0.102 Uiso 1 1 calc R U . . .
H21C H 0.2031 0.7024 -0.0035 0.102 Uiso 1 1 calc R U . . .
C22 C 0.0730(4) 0.5934(5) 0.0774(3) 0.0346(17) Uani 1 1 d . . . . .
C23 C 0.0380(5) 0.6591(6) 0.0258(4) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.0742 0.6930 0.0231 0.061 Uiso 1 1 calc R U . . .
C24 C -0.0485(5) 0.6722(7) -0.0197(4) 0.056(2) Uani 1 1 d . . . . .
H24A H -0.0720 0.7159 -0.0534 0.068 Uiso 1 1 calc R U . . .
C25 C -0.1020(5) 0.6195(6) -0.0156(4) 0.045(2) Uani 1 1 d . . . . .
C26 C -0.1921(5) 0.6253(7) -0.0629(4) 0.065(3) Uani 1 1 d . . . . .
H26A H -0.2185 0.6647 -0.0990 0.078 Uiso 1 1 calc R U . . .
C27 C -0.2413(5) 0.5719(7) -0.0555(4) 0.065(3) Uani 1 1 d . . . . .
H27A H -0.3010 0.5767 -0.0867 0.078 Uiso 1 1 calc R U . . .
C28 C -0.2035(6) 0.5106(7) -0.0021(5) 0.065(3) Uani 1 1 d . . . . .
H28A H -0.2381 0.4758 0.0019 0.078 Uiso 1 1 calc R U . . .
C29 C -0.1145(5) 0.5020(7) 0.0446(4) 0.057(2) Uani 1 1 d . . . . .
H29A H -0.0893 0.4611 0.0799 0.068 Uiso 1 1 calc R U . . .
C30 C -0.0619(5) 0.5554(5) 0.0386(4) 0.0386(18) Uani 1 1 d . . . . .
C31 C 0.1672(5) 0.5771(6) 0.1262(4) 0.0433(19) Uani 1 1 d . . . . .
H31A H 0.2024 0.6093 0.1218 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2923(5) 0.4999(6) 0.2203(4) 0.0392(19) Uani 1 1 d . . . . .
C33 C 0.3199(5) 0.4325(7) 0.2666(4) 0.067(3) Uani 1 1 d . . . . .
H33A H 0.2802 0.4018 0.2666 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4070(5) 0.4091(7) 0.3138(5) 0.076(3) Uani 1 1 d . . . . .
H34A H 0.4249 0.3626 0.3449 0.091 Uiso 1 1 calc R U . . .
C35 C 0.4676(5) 0.4550(6) 0.3146(4) 0.049(2) Uani 1 1 d . . . . .
C36 C 0.4374(5) 0.5220(6) 0.2672(4) 0.047(2) Uani 1 1 d . . . . .
H36A H 0.4768 0.5529 0.2668 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3530(5) 0.5452(7) 0.2209(4) 0.052(2) Uani 1 1 d . . . . .
H37A H 0.3354 0.5911 0.1895 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5624(5) 0.4320(7) 0.3666(4) 0.068(3) Uani 1 1 d . . . . .
H38A H 0.5705 0.3835 0.3952 0.102 Uiso 1 1 calc R U . . .
H38B H 0.5836 0.4078 0.3470 0.102 Uiso 1 1 calc R U . . .
H38C H 0.5933 0.4899 0.3907 0.102 Uiso 1 1 calc R U . . .
C39 C 0.0609(5) 0.2661(6) 0.1480(3) 0.0393(19) Uani 1 1 d . . . . .
C40 C 0.0368(5) 0.1635(6) 0.1268(4) 0.059(2) Uani 1 1 d . . . . .
H40A H -0.0213 0.1525 0.1084 0.088 Uiso 1 1 calc R U . . .
H40B H 0.0408 0.1502 0.0950 0.088 Uiso 1 1 calc R U . . .
H40C H 0.0752 0.1212 0.1632 0.088 Uiso 1 1 calc R U . . .
C41 C 0.1167(5) 0.5392(7) 0.2755(4) 0.060(2) Uani 1 1 d . U . . .
C42 C 0.1226(6) 0.5749(7) 0.3286(4) 0.068(3) Uani 1 1 d . . . . .
H42A H 0.1661 0.5388 0.3673 0.101 Uiso 1 1 calc R U . . .
H42B H 0.1375 0.6427 0.3359 0.101 Uiso 1 1 calc R U . . .
H42C H 0.0680 0.5663 0.3171 0.101 Uiso 1 1 calc R U . . .
C43 C 0.5997(4) 0.0713(5) 0.5973(3) 0.0356(17) Uani 1 1 d . . . . .
C44 C 0.6355(5) 0.0081(6) 0.6505(4) 0.049(2) Uani 1 1 d . . . . .
H44A H 0.6001 -0.0237 0.6549 0.059 Uiso 1 1 calc R U . . .
C45 C 0.7228(5) -0.0050(6) 0.6951(4) 0.050(2) Uani 1 1 d . . . . .
H45A H 0.7475 -0.0462 0.7301 0.060 Uiso 1 1 calc R U . . .
C46 C 0.7746(5) 0.0435(6) 0.6877(3) 0.0390(18) Uani 1 1 d . . . . .
C47 C 0.8655(5) 0.0335(6) 0.7322(4) 0.053(2) Uani 1 1 d . . . . .
H47A H 0.8927 -0.0059 0.7684 0.064 Uiso 1 1 calc R U . . .
C48 C 0.9139(5) 0.0821(6) 0.7222(4) 0.052(2) Uani 1 1 d . . . . .
H48A H 0.9737 0.0770 0.7527 0.062 Uiso 1 1 calc R U . . .
C49 C 0.8731(5) 0.1399(7) 0.6656(5) 0.064(3) Uani 1 1 d . . . . .
H49A H 0.9062 0.1698 0.6584 0.077 Uiso 1 1 calc R U . . .
C50 C 0.7848(5) 0.1515(6) 0.6216(4) 0.049(2) Uani 1 1 d . . . . .
H50A H 0.7584 0.1907 0.5854 0.058 Uiso 1 1 calc R U . . .
C51 C 0.7343(4) 0.1032(6) 0.6319(3) 0.0362(18) Uani 1 1 d . . . . .
C52 C 0.5057(4) 0.0896(6) 0.5497(3) 0.0387(18) Uani 1 1 d . . . . .
H52A H 0.4709 0.0599 0.5553 0.046 Uiso 1 1 calc R U . . .
C53 C 0.3815(4) 0.1634(5) 0.4553(3) 0.0325(16) Uani 1 1 d . . . . .
C54 C 0.3526(5) 0.2340(6) 0.4094(4) 0.056(2) Uani 1 1 d . . . . .
H54A H 0.3923 0.2676 0.4104 0.067 Uiso 1 1 calc R U . . .
C55 C 0.2665(5) 0.2556(7) 0.3622(5) 0.062(3) Uani 1 1 d . . . . .
H55A H 0.2488 0.3048 0.3327 0.074 Uiso 1 1 calc R U . . .
C56 C 0.2057(5) 0.2048(6) 0.3583(4) 0.047(2) Uani 1 1 d . . . . .
C57 C 0.2344(5) 0.1368(7) 0.4037(4) 0.050(2) Uani 1 1 d . . . . .
H57A H 0.1939 0.1038 0.4020 0.060 Uiso 1 1 calc R U . . .
C58 C 0.3206(5) 0.1130(6) 0.4528(4) 0.047(2) Uani 1 1 d . . . . .
H58A H 0.3375 0.0654 0.4831 0.057 Uiso 1 1 calc R U . . .
C59 C 0.1098(5) 0.2256(7) 0.3040(4) 0.066(3) Uani 1 1 d . . . . .
H59A H 0.1023 0.2760 0.2768 0.099 Uiso 1 1 calc R U . . .
H59B H 0.0810 0.1676 0.2790 0.099 Uiso 1 1 calc R U . . .
H59C H 0.0857 0.2462 0.3222 0.099 Uiso 1 1 calc R U . . .
C60 C 0.6105(5) 0.4002(6) 0.5230(4) 0.0384(18) Uani 1 1 d . . . . .
C61 C 0.6331(5) 0.5041(6) 0.5399(5) 0.064(3) Uani 1 1 d . . . . .
H61A H 0.6929 0.5134 0.5620 0.096 Uiso 1 1 calc R U . . .
H61B H 0.5982 0.5426 0.5012 0.096 Uiso 1 1 calc R U . . .
H61C H 0.6229 0.5238 0.5675 0.096 Uiso 1 1 calc R U . . .
C62 C 0.5562(4) 0.1342(6) 0.4002(4) 0.0383(18) Uani 1 1 d . . . . .
C63 C 0.5488(6) 0.1059(7) 0.3455(4) 0.067(3) Uani 1 1 d . . . . .
H63A H 0.5000 0.1380 0.3071 0.101 Uiso 1 1 calc R U . . .
H63B H 0.6002 0.1245 0.3544 0.101 Uiso 1 1 calc R U . . .
H63C H 0.5412 0.0367 0.3395 0.101 Uiso 1 1 calc R U . . .
Cd1 Cd 0.23831(3) 0.87733(5) 0.15554(3) 0.04145(16) Uani 1 1 d . . . . .
Cd2 Cd 0.10193(3) 0.45491(4) 0.17949(3) 0.04166(16) Uani 1 1 d . U . . .
Cd3 Cd 0.57057(3) 0.21098(4) 0.49604(2) 0.03728(16) Uani 1 1 d . . . . .
O1 O 0.2067(3) 1.0373(4) 0.1559(3) 0.0630(18) Uani 1 1 d . . . . .
O2 O 0.3367(4) 1.0078(4) 0.1974(3) 0.0674(19) Uani 1 1 d . . . . .
O3 O 0.1708(4) 0.8624(5) 0.0493(3) 0.0709(19) Uani 1 1 d . . . . .
O4 O 0.2768(4) 0.7642(5) 0.1142(3) 0.074(2) Uani 1 1 d . . . . .
O5 O 0.1333(3) 0.2973(4) 0.1733(3) 0.0599(17) Uani 1 1 d . . . . .
O6 O 0.0061(3) 0.3239(4) 0.1390(3) 0.0630(17) Uani 1 1 d . . . . .
O7 O 0.1619(4) 0.4699(5) 0.2841(3) 0.0653(11) Uani 1 1 d . U . . .
O8 O 0.0658(4) 0.5730(5) 0.2202(3) 0.0712(14) Uani 1 1 d . U . . .
O9 O 0.5360(3) 0.3712(4) 0.4939(3) 0.0566(16) Uani 1 1 d . . . . .
O10 O 0.6686(3) 0.3407(4) 0.5403(3) 0.0621(17) Uani 1 1 d . . . . .
O11 O 0.5013(3) 0.1953(5) 0.3891(3) 0.0623(17) Uani 1 1 d . . . . .
O12 O 0.6135(4) 0.1030(5) 0.4551(3) 0.0616(17) Uani 1 1 d . . . . .
N1 N 0.3192(4) 0.7876(5) 0.2499(3) 0.0391(15) Uani 1 1 d . . . . .
N2 N 0.1438(4) 0.8155(5) 0.1663(3) 0.0384(15) Uani 1 1 d . . . . .
N3 N 0.0251(4) 0.5446(5) 0.0840(3) 0.0386(15) Uani 1 1 d . . . . .
N4 N 0.2015(4) 0.5202(4) 0.1740(3) 0.0396(16) Uani 1 1 d . . . . .
N5 N 0.6472(3) 0.1175(4) 0.5884(3) 0.0336(14) Uani 1 1 d . . . . .
N6 N 0.4713(3) 0.1454(4) 0.5010(3) 0.0336(14) Uani 1 1 d . . . . .
C1 C 0.2752(5) 0.7449(6) 0.2630(3) 0.0387(18) Uani 1 1 d . . . . .
C2 C 0.3143(5) 0.6853(6) 0.3186(3) 0.049(2) Uani 1 1 d . . . . .
H2A H 0.2809 0.6560 0.3256 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4011(5) 0.6720(6) 0.3612(4) 0.050(2) Uani 1 1 d . . . . .
H3A H 0.4275 0.6336 0.3976 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4505(5) 0.7164(6) 0.3499(3) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.5422(5) 0.7083(7) 0.3922(4) 0.062(3) Uani 1 1 d . . . . .
H5A H 0.5727 0.6738 0.4306 0.074 Uiso 1 1 calc R U . . .
C6 C 0.5840(6) 0.7498(7) 0.3769(5) 0.075(3) Uani 1 1 d . . . . .
H6A H 0.6436 0.7430 0.4052 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5423(5) 0.8041(7) 0.3195(5) 0.070(3) Uani 1 1 d . . . . .
H7A H 0.5736 0.8304 0.3097 0.084 Uiso 1 1 calc R U . . .
C8 C 0.4543(5) 0.8172(6) 0.2784(4) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.4263 0.8555 0.2417 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4066(5) 0.7730(6) 0.2919(3) 0.0410(19) Uani 1 1 d . . . . .
C10 C 0.1800(5) 0.7623(5) 0.2170(4) 0.0420(19) Uani 1 1 d . . . . .
H10A H 0.1468 0.7348 0.2249 0.050 Uiso 1 1 calc R U . . .
C11 C 0.0528(4) 0.8349(6) 0.1227(4) 0.0397(19) Uani 1 1 d . . . . .
C12 C 0.0225(5) 0.9084(6) 0.0782(4) 0.055(2) Uani 1 1 d . . . . .
H12A H 0.0605 0.9417 0.0772 0.066 Uiso 1 1 calc R U . . .
C13 C -0.0624(5) 0.9325(7) 0.0360(5) 0.067(3) Uani 1 1 d . . . . .
H13A H -0.0815 0.9827 0.0066 0.080 Uiso 1 1 calc R U . . .
C14 C -0.1216(5) 0.8840(7) 0.0354(4) 0.057(2) Uani 1 1 d . . . . .
C15 C -0.0910(5) 0.8098(7) 0.0785(4) 0.062(3) Uani 1 1 d . . . . .
H15A H -0.1298 0.7760 0.0785 0.074 Uiso 1 1 calc R U . . .
C16 C -0.0063(5) 0.7827(7) 0.1217(4) 0.052(2) Uani 1 1 d . . . . .
H16A H 0.0120 0.7308 0.1498 0.063 Uiso 1 1 calc R U . . .


_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
C17 C14 1.503(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O2 1.225(9) . ?
C18 O1 1.248(9) . ?
C18 C19 1.487(11) . ?
C18 Cd1 2.670(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O4 1.233(9) . ?
C20 O3 1.255(9) . ?
C20 C21 1.489(11) . ?
C20 Cd1 2.675(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N3 1.313(9) . ?
C22 C23 1.417(10) . ?
C22 C31 1.479(9) . ?
C23 C24 1.355(10) . ?
C23 H23A 0.9300 . ?
C24 C25 1.396(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.401(10) . ?
C25 C30 1.437(11) . ?
C26 C27 1.381(13) . ?
C26 H26A 0.9300 . ?
C27 C28 1.405(13) . ?
C27 H27A 0.9300 . ?
C28 C29 1.387(10) . ?
C28 H28A 0.9300 . ?
C29 C30 1.416(12) . ?
C29 H29A 0.9300 . ?
C30 N3 1.359(8) . ?
C31 N4 1.272(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.362(11) . ?
C32 C37 1.397(11) . ?
C32 N4 1.437(8) . ?
C33 C34 1.392(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.395(12) . ?
C34 H34A 0.9300 . ?
C35 C36 1.369(11) . ?
C35 C38 1.510(10) . ?
C36 C37 1.353(10) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O5 1.239(8) . ?
C39 O6 1.269(9) . ?
C39 C40 1.481(11) . ?
C39 Cd2 2.689(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O8 1.236(10) . ?
C41 O7 1.243(10) . ?
C41 C42 1.480(12) . ?
C41 Cd2 2.728(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 N5 1.331(9) . ?
C43 C44 1.424(10) . ?
C43 C52 1.479(9) . ?
C44 C45 1.367(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.393(11) . ?
C45 H45A 0.9300 . ?
C46 C47 1.416(9) . ?
C46 C51 1.431(10) . ?
C47 C48 1.382(12) . ?
C47 H47A 0.9300 . ?
C48 C49 1.431(12) . ?
C48 H48A 0.9300 . ?
C49 C50 1.379(9) . ?
C49 H49A 0.9300 . ?
C50 C51 1.424(10) . ?
C50 H50A 0.9300 . ?
C51 N5 1.364(8) . ?
C52 N6 1.281(9) . ?
C52 H52A 0.9300 . ?
C53 C54 1.379(10) . ?
C53 C58 1.406(10) . ?
C53 N6 1.415(8) . ?
C54 C55 1.373(10) . ?
C54 H54A 0.9300 . ?
C55 C56 1.384(11) . ?
C55 H55A 0.9300 . ?
C56 C57 1.347(11) . ?
C56 C59 1.524(10) . ?
C57 C58 1.386(10) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O9 1.243(8) . ?
C60 O10 1.259(8) . ?
C60 C61 1.478(11) . ?
C60 Cd3 2.681(8) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 O12 1.227(9) . ?
C62 O11 1.278(9) . ?
C62 C63 1.473(11) . ?
C62 Cd3 2.687(8) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
Cd1 O3 2.278(6) . ?
Cd1 O1 2.296(6) . ?
Cd1 N1 2.312(6) . ?
Cd1 N2 2.337(6) . ?
Cd1 O2 2.364(6) . ?
Cd1 O4 2.368(6) . ?
Cd2 O7 2.282(6) . ?
Cd2 O5 2.301(6) . ?
Cd2 N3 2.335(6) . ?
Cd2 O6 2.343(6) . ?
Cd2 N4 2.354(6) . ?
Cd2 O8 2.368(6) . ?
Cd3 O11 2.289(6) . ?
Cd3 O9 2.305(6) . ?
Cd3 N5 2.306(6) . ?
Cd3 N6 2.340(6) . ?
Cd3 O10 2.347(5) . ?
Cd3 O12 2.375(6) . ?
N1 C1 1.327(9) . ?
N1 C9 1.372(8) . ?
N2 C10 1.293(9) . ?
N2 C11 1.438(8) . ?
C1 C2 1.427(10) . ?
C1 C10 1.496(9) . ?
C2 C3 1.358(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.400(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.430(10) . ?
C4 C9 1.439(10) . ?
C5 C6 1.322(13) . ?
C5 H5A 0.9300 . ?
C6 C7 1.417(13) . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.410(11) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.381(11) . ?
C11 C16 1.407(10) . ?
C12 C13 1.358(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.391(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.365(12) . ?
C15 C16 1.367(10) . ?
C15 H15A 0.9300 . ?
C16 H16A 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
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 O1 121.5(9) . . ?
O2 C18 C19 120.4(8) . . ?
O1 C18 C19 118.1(8) . . ?
O2 C18 Cd1 62.3(5) . . ?
O1 C18 Cd1 59.2(4) . . ?
C19 C18 Cd1 175.6(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 O3 119.9(8) . . ?
O4 C20 C21 122.6(8) . . ?
O3 C20 C21 117.5(7) . . ?
O4 C20 Cd1 62.3(5) . . ?
O3 C20 Cd1 58.2(4) . . ?
C21 C20 Cd1 171.9(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 122.7(7) . . ?
N3 C22 C31 117.4(7) . . ?
C23 C22 C31 119.9(7) . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 119.3(8) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C24 C25 C26 122.3(8) . . ?
C24 C25 C30 117.9(7) . . ?
C26 C25 C30 119.8(8) . . ?
C27 C26 C25 119.4(9) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 121.8(8) . . ?
C26 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C29 C28 C27 119.9(9) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 119.9(9) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
N3 C30 C29 119.3(7) . . ?
N3 C30 C25 121.5(7) . . ?
C29 C30 C25 119.2(7) . . ?
N4 C31 C22 121.9(7) . . ?
N4 C31 H31A 119.1 . . ?
C22 C31 H31A 119.1 . . ?
C33 C32 C37 118.8(7) . . ?
C33 C32 N4 116.9(7) . . ?
C37 C32 N4 124.3(7) . . ?
C32 C33 C34 120.8(8) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C33 C34 C35 120.3(9) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C36 C35 C34 117.3(8) . . ?
C36 C35 C38 122.0(7) . . ?
C34 C35 C38 120.7(8) . . ?
C37 C36 C35 123.1(8) . . ?
C37 C36 H36A 118.5 . . ?
C35 C36 H36A 118.5 . . ?
C36 C37 C32 119.7(8) . . ?
C36 C37 H37A 120.1 . . ?
C32 C37 H37A 120.1 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 O6 119.1(8) . . ?
O5 C39 C40 121.1(7) . . ?
O6 C39 C40 119.7(7) . . ?
O5 C39 Cd2 58.6(4) . . ?
O6 C39 Cd2 60.6(4) . . ?
C40 C39 Cd2 176.4(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O8 C41 O7 116.1(9) . . ?
O8 C41 C42 123.1(8) . . ?
O7 C41 C42 120.8(9) . . ?
O8 C41 Cd2 60.1(5) . . ?
O7 C41 Cd2 56.1(5) . . ?
C42 C41 Cd2 174.1(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C44 123.0(7) . . ?
N5 C43 C52 117.2(6) . . ?
C44 C43 C52 119.8(6) . . ?
C45 C44 C43 118.7(7) . . ?
C45 C44 H44A 120.7 . . ?
C43 C44 H44A 120.7 . . ?
C44 C45 C46 119.8(7) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C45 C46 C47 122.6(7) . . ?
C45 C46 C51 118.8(7) . . ?
C47 C46 C51 118.6(7) . . ?
C48 C47 C46 120.4(8) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C47 C48 C49 120.7(7) . . ?
C47 C48 H48A 119.6 . . ?
C49 C48 H48A 119.6 . . ?
C50 C49 C48 120.1(8) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C51 119.7(8) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
N5 C51 C50 118.5(7) . . ?
N5 C51 C46 121.0(6) . . ?
C50 C51 C46 120.4(7) . . ?
N6 C52 C43 121.4(6) . . ?
N6 C52 H52A 119.3 . . ?
C43 C52 H52A 119.3 . . ?
C54 C53 C58 118.5(7) . . ?
C54 C53 N6 117.0(6) . . ?
C58 C53 N6 124.5(7) . . ?
C55 C54 C53 121.4(8) . . ?
C55 C54 H54A 119.3 . . ?
C53 C54 H54A 119.3 . . ?
C54 C55 C56 120.6(9) . . ?
C54 C55 H55A 119.7 . . ?
C56 C55 H55A 119.7 . . ?
C57 C56 C55 117.7(7) . . ?
C57 C56 C59 121.8(8) . . ?
C55 C56 C59 120.5(8) . . ?
C56 C57 C58 124.0(7) . . ?
C56 C57 H57A 118.0 . . ?
C58 C57 H57A 118.0 . . ?
C57 C58 C53 117.7(8) . . ?
C57 C58 H58A 121.1 . . ?
C53 C58 H58A 121.1 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O9 C60 O10 120.2(8) . . ?
O9 C60 C61 120.7(7) . . ?
O10 C60 C61 119.0(7) . . ?
O9 C60 Cd3 59.1(4) . . ?
O10 C60 Cd3 61.1(4) . . ?
C61 C60 Cd3 178.0(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O12 C62 O11 120.1(7) . . ?
O12 C62 C63 122.4(8) . . ?
O11 C62 C63 117.4(7) . . ?
O12 C62 Cd3 62.1(4) . . ?
O11 C62 Cd3 58.2(4) . . ?
C63 C62 Cd3 172.2(7) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O3 Cd1 O1 99.2(2) . . ?
O3 Cd1 N1 140.8(2) . . ?
O1 Cd1 N1 120.0(2) . . ?
O3 Cd1 N2 106.7(2) . . ?
O1 Cd1 N2 94.6(2) . . ?
N1 Cd1 N2 72.5(2) . . ?
O3 Cd1 O2 106.9(3) . . ?
O1 Cd1 O2 55.14(19) . . ?
N1 Cd1 O2 96.3(2) . . ?
N2 Cd1 O2 137.7(2) . . ?
O3 Cd1 O4 55.2(2) . . ?
O1 Cd1 O4 145.2(2) . . ?
N1 Cd1 O4 88.5(2) . . ?
N2 Cd1 O4 114.1(2) . . ?
O2 Cd1 O4 106.0(2) . . ?
O3 Cd1 C18 105.1(2) . . ?
O1 Cd1 C18 27.8(2) . . ?
N1 Cd1 C18 109.7(2) . . ?
N2 Cd1 C18 117.5(2) . . ?
O2 Cd1 C18 27.3(2) . . ?
O4 Cd1 C18 128.2(3) . . ?
O3 Cd1 C20 27.9(2) . . ?
O1 Cd1 C20 122.7(2) . . ?
N1 Cd1 C20 115.4(2) . . ?
N2 Cd1 C20 115.3(2) . . ?
O2 Cd1 C20 106.5(2) . . ?
O4 Cd1 C20 27.4(2) . . ?
C18 Cd1 C20 118.0(3) . . ?
O7 Cd2 O5 103.8(2) . . ?
O7 Cd2 N3 141.0(2) . . ?
O5 Cd2 N3 115.2(2) . . ?
O7 Cd2 O6 104.4(2) . . ?
O5 Cd2 O6 55.51(19) . . ?
N3 Cd2 O6 98.1(2) . . ?
O7 Cd2 N4 106.9(2) . . ?
O5 Cd2 N4 92.8(2) . . ?
N3 Cd2 N4 72.0(2) . . ?
O6 Cd2 N4 139.9(2) . . ?
O7 Cd2 O8 53.8(2) . . ?
O5 Cd2 O8 151.2(2) . . ?
N3 Cd2 O8 89.1(2) . . ?
O6 Cd2 O8 108.5(2) . . ?
N4 Cd2 O8 110.0(2) . . ?
O7 Cd2 C39 106.6(2) . . ?
O5 Cd2 C39 27.37(18) . . ?
N3 Cd2 C39 108.2(2) . . ?
O6 Cd2 C39 28.16(19) . . ?
N4 Cd2 C39 116.7(2) . . ?
O8 Cd2 C39 133.1(2) . . ?
O7 Cd2 C41 26.9(2) . . ?
O5 Cd2 C41 128.2(3) . . ?
N3 Cd2 C41 115.5(3) . . ?
O6 Cd2 C41 107.5(3) . . ?
N4 Cd2 C41 111.7(2) . . ?
O8 Cd2 C41 26.9(2) . . ?
C39 Cd2 C41 122.1(3) . . ?
O11 Cd3 O9 98.1(2) . . ?
O11 Cd3 N5 139.5(2) . . ?
O9 Cd3 N5 122.3(2) . . ?
O11 Cd3 N6 102.9(2) . . ?
O9 Cd3 N6 95.6(2) . . ?
N5 Cd3 N6 72.8(2) . . ?
O11 Cd3 O10 109.1(2) . . ?
O9 Cd3 O10 55.59(19) . . ?
N5 Cd3 O10 97.2(2) . . ?
N6 Cd3 O10 139.0(2) . . ?
O11 Cd3 O12 55.44(18) . . ?
O9 Cd3 O12 142.6(2) . . ?
N5 Cd3 O12 88.9(2) . . ?
N6 Cd3 O12 114.5(2) . . ?
O10 Cd3 O12 104.6(2) . . ?
O11 Cd3 C60 105.3(2) . . ?
O9 Cd3 C60 27.58(18) . . ?
N5 Cd3 C60 112.0(2) . . ?
N6 Cd3 C60 118.6(2) . . ?
O10 Cd3 C60 28.01(19) . . ?
O12 Cd3 C60 126.4(2) . . ?
O11 Cd3 C62 28.36(19) . . ?
O9 Cd3 C62 121.5(2) . . ?
N5 Cd3 C62 114.8(2) . . ?
N6 Cd3 C62 112.8(2) . . ?
O10 Cd3 C62 107.5(2) . . ?
O12 Cd3 C62 27.2(2) . . ?
C60 Cd3 C62 117.8(2) . . ?
C18 O1 Cd1 93.0(5) . . ?
C18 O2 Cd1 90.4(5) . . ?
C20 O3 Cd1 93.9(5) . . ?
C20 O4 Cd1 90.3(5) . . ?
C39 O5 Cd2 94.0(5) . . ?
C39 O6 Cd2 91.2(5) . . ?
C41 O7 Cd2 97.0(6) . . ?
C41 O8 Cd2 93.0(5) . . ?
C60 O9 Cd3 93.3(5) . . ?
C60 O10 Cd3 90.9(5) . . ?
C62 O11 Cd3 93.4(4) . . ?
C62 O12 Cd3 90.7(5) . . ?
C1 N1 C9 118.0(6) . . ?
C1 N1 Cd1 115.7(5) . . ?
C9 N1 Cd1 126.3(5) . . ?
C10 N2 C11 120.4(6) . . ?
C10 N2 Cd1 114.6(5) . . ?
C11 N2 Cd1 125.0(5) . . ?
C22 N3 C30 118.8(7) . . ?
C22 N3 Cd2 114.8(5) . . ?
C30 N3 Cd2 126.3(5) . . ?
C31 N4 C32 122.8(6) . . ?
C31 N4 Cd2 113.3(5) . . ?
C32 N4 Cd2 123.9(5) . . ?
C43 N5 C51 118.6(6) . . ?
C43 N5 Cd3 115.1(4) . . ?
C51 N5 Cd3 126.2(5) . . ?
C52 N6 C53 121.8(6) . . ?
C52 N6 Cd3 113.5(5) . . ?
C53 N6 Cd3 124.7(4) . . ?
N1 C1 C2 123.3(7) . . ?
N1 C1 C10 117.2(7) . . ?
C2 C1 C10 119.5(7) . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 124.0(8) . . ?
C3 C4 C9 118.2(7) . . ?
C5 C4 C9 117.7(8) . . ?
C6 C5 C4 120.3(8) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 123.2(8) . . ?
C5 C6 H6A 118.4 . . ?
C7 C6 H6A 118.4 . . ?
C8 C7 C6 118.6(9) . . ?
C8 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
C7 C8 C9 120.4(8) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
N1 C9 C8 118.7(7) . . ?
N1 C9 C4 121.5(7) . . ?
C8 C9 C4 119.7(7) . . ?
N2 C10 C1 119.9(7) . . ?
N2 C10 H10A 120.0 . . ?
C1 C10 H10A 120.0 . . ?
C12 C11 C16 118.9(7) . . ?
C12 C11 N2 116.6(7) . . ?
C16 C11 N2 124.4(7) . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 121.7(9) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C15 C14 C13 117.2(8) . . ?
C15 C14 C17 121.3(8) . . ?
C13 C14 C17 121.5(9) . . ?
C14 C15 C16 123.2(8) . . ?
C14 C15 H15A 118.4 . . ?
C16 C15 H15A 118.4 . . ?
C15 C16 C11 118.5(8) . . ?
C15 C16 H16A 120.7 . . ?
C11 C16 H16A 120.7 . . ?

_refine_diff_density_max         0.930
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1483845'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 Cl2 Hg N2'
_chemical_formula_weight         517.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   7.763(2)
_cell_length_b                   19.036(5)
_cell_length_c                   11.243(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.374(5)
_cell_angle_gamma                90
_cell_volume                     1661.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3822
_cell_measurement_theta_min      2.104
_cell_measurement_theta_max      27.499

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    9.583
_shelx_estimated_absorpt_T_min   0.030
_shelx_estimated_absorpt_T_max   0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_T_max  0.047
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9768
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3748
_reflns_number_gt                3123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+6.0210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3748
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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_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
Hg1 Hg 0.19674(4) 0.41827(2) 0.65831(2) 0.04762(12) Uani 1 1 d . . . . .
Cl1 Cl -0.0651(2) 0.35911(10) 0.6977(2) 0.0606(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4569(2) 0.36274(11) 0.7329(2) 0.0631(5) Uani 1 1 d . . . . .
N1 N 0.2433(7) 0.5387(3) 0.6805(5) 0.0379(11) Uani 1 1 d . . . . .
N2 N 0.2435(7) 0.4659(3) 0.4665(5) 0.0364(11) Uani 1 1 d . . . . .
C1 C 0.2909(9) 0.5703(3) 0.5811(6) 0.0417(14) Uani 1 1 d . . . . .
C2 C 0.3439(11) 0.6417(3) 0.5792(7) 0.0539(18) Uani 1 1 d . . . . .
H2A H 0.3786 0.6623 0.5083 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3439(11) 0.6795(3) 0.6810(7) 0.0563(19) Uani 1 1 d . . . . .
H3A H 0.3785 0.7262 0.6807 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2903(10) 0.6470(3) 0.7884(7) 0.0500(17) Uani 1 1 d . . . . .
C5 C 0.2852(12) 0.6826(4) 0.8984(8) 0.063(2) Uani 1 1 d . . . . .
H5A H 0.3155 0.7298 0.9019 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2369(13) 0.6490(5) 0.9985(8) 0.069(2) Uani 1 1 d . . . . .
H6A H 0.2325 0.6736 1.0700 0.083 Uiso 1 1 calc R U . . .
C7 C 0.1933(13) 0.5777(4) 0.9959(8) 0.065(2) Uani 1 1 d . . . . .
H7A H 0.1635 0.5551 1.0661 0.078 Uiso 1 1 calc R U . . .
C8 C 0.1938(10) 0.5409(4) 0.8917(6) 0.0515(17) Uani 1 1 d . . . . .
H8A H 0.1627 0.4937 0.8907 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2422(9) 0.5751(3) 0.7851(6) 0.0414(14) Uani 1 1 d . . . . .
C10 C 0.2897(9) 0.5307(3) 0.4697(6) 0.0418(14) Uani 1 1 d . . . . .
H10A H 0.3229 0.5528 0.3997 0.050 Uiso 1 1 calc R U . . .
C11 C 0.2400(9) 0.4271(3) 0.3581(6) 0.0401(14) Uani 1 1 d . . . . .
C12 C 0.3078(9) 0.4519(3) 0.2516(6) 0.0459(15) Uani 1 1 d . . . . .
H12A H 0.3570 0.4965 0.2481 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3017(11) 0.4100(4) 0.1508(7) 0.0526(18) Uani 1 1 d . . . . .
H13A H 0.3465 0.4270 0.0799 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2309(10) 0.3437(4) 0.1534(6) 0.0516(17) Uani 1 1 d . . . . .
C15 C 0.1606(11) 0.3205(4) 0.2583(7) 0.0569(19) Uani 1 1 d . . . . .
H15A H 0.1079 0.2766 0.2605 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1665(10) 0.3604(3) 0.3592(6) 0.0483(16) Uani 1 1 d . . . . .
H16A H 0.1209 0.3428 0.4294 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2272(14) 0.2986(5) 0.0436(8) 0.072(2) Uani 1 1 d . . . . .
H17A H 0.2817 0.3231 -0.0206 0.108 Uiso 1 1 calc R U . . .
H17B H 0.2877 0.2555 0.0589 0.108 Uiso 1 1 calc R U . . .
H17C H 0.1099 0.2884 0.0223 0.108 Uiso 1 1 calc R U . . .


_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
Hg1 N1 2.334(5) . ?
Hg1 Cl1 2.3678(19) . ?
Hg1 N2 2.369(5) . ?
Hg1 Cl2 2.4239(19) . ?
N1 C1 1.324(9) . ?
N1 C9 1.365(8) . ?
N2 C10 1.283(8) . ?
N2 C11 1.426(8) . ?
C1 C2 1.419(9) . ?
C1 C10 1.462(9) . ?
C2 C3 1.352(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.422(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.410(11) . ?
C4 C9 1.419(9) . ?
C5 C6 1.350(13) . ?
C5 H5A 0.9300 . ?
C6 C7 1.399(11) . ?
C6 H6A 0.9300 . ?
C7 C8 1.366(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.417(10) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.392(9) . ?
C11 C12 1.394(10) . ?
C12 C13 1.387(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.377(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.375(11) . ?
C14 C17 1.504(10) . ?
C15 C16 1.366(10) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
N1 Hg1 Cl1 125.43(14) . . ?
N1 Hg1 N2 72.34(18) . . ?
Cl1 Hg1 N2 119.29(14) . . ?
N1 Hg1 Cl2 105.26(14) . . ?
Cl1 Hg1 Cl2 116.23(7) . . ?
N2 Hg1 Cl2 110.46(13) . . ?
C1 N1 C9 120.0(5) . . ?
C1 N1 Hg1 113.6(4) . . ?
C9 N1 Hg1 126.1(4) . . ?
C10 N2 C11 121.7(6) . . ?
C10 N2 Hg1 112.8(4) . . ?
C11 N2 Hg1 125.3(4) . . ?
N1 C1 C2 122.0(6) . . ?
N1 C1 C10 119.2(5) . . ?
C2 C1 C10 118.8(6) . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C9 118.5(7) . . ?
C5 C4 C3 123.1(7) . . ?
C9 C4 C3 118.4(7) . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 120.6(8) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 121.0(8) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 119.4(7) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
N1 C9 C8 119.9(6) . . ?
N1 C9 C4 120.6(6) . . ?
C8 C9 C4 119.5(6) . . ?
N2 C10 C1 121.3(6) . . ?
N2 C10 H10A 119.4 . . ?
C1 C10 H10A 119.4 . . ?
C16 C11 C12 118.3(6) . . ?
C16 C11 N2 118.1(6) . . ?
C12 C11 N2 123.6(6) . . ?
C13 C12 C11 119.7(6) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C14 C13 C12 121.5(7) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C15 C14 C13 118.3(7) . . ?
C15 C14 C17 121.0(7) . . ?
C13 C14 C17 120.7(7) . . ?
C16 C15 C14 121.5(7) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C11 120.8(7) . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C9 N1 C1 C2 0.8(10) . . . . ?
Hg1 N1 C1 C2 -172.8(6) . . . . ?
C9 N1 C1 C10 -179.4(6) . . . . ?
Hg1 N1 C1 C10 7.0(8) . . . . ?
N1 C1 C2 C3 -1.1(11) . . . . ?
C10 C1 C2 C3 179.1(7) . . . . ?
C1 C2 C3 C4 -0.1(12) . . . . ?
C2 C3 C4 C5 -179.6(8) . . . . ?
C2 C3 C4 C9 1.4(12) . . . . ?
C9 C4 C5 C6 0.5(13) . . . . ?
C3 C4 C5 C6 -178.6(8) . . . . ?
C4 C5 C6 C7 1.0(15) . . . . ?
C5 C6 C7 C8 -1.9(15) . . . . ?
C6 C7 C8 C9 1.1(14) . . . . ?
C1 N1 C9 C8 -179.0(6) . . . . ?
Hg1 N1 C9 C8 -6.3(9) . . . . ?
C1 N1 C9 C4 0.6(10) . . . . ?
Hg1 N1 C9 C4 173.3(5) . . . . ?
C7 C8 C9 N1 180.0(7) . . . . ?
C7 C8 C9 C4 0.4(11) . . . . ?
C5 C4 C9 N1 179.2(7) . . . . ?
C3 C4 C9 N1 -1.7(10) . . . . ?
C5 C4 C9 C8 -1.1(11) . . . . ?
C3 C4 C9 C8 177.9(7) . . . . ?
C11 N2 C10 C1 179.3(6) . . . . ?
Hg1 N2 C10 C1 -6.8(8) . . . . ?
N1 C1 C10 N2 -0.1(10) . . . . ?
C2 C1 C10 N2 179.7(7) . . . . ?
C10 N2 C11 C16 -171.4(6) . . . . ?
Hg1 N2 C11 C16 15.4(8) . . . . ?
C10 N2 C11 C12 9.4(10) . . . . ?
Hg1 N2 C11 C12 -163.8(5) . . . . ?
C16 C11 C12 C13 -0.4(11) . . . . ?
N2 C11 C12 C13 178.7(7) . . . . ?
C11 C12 C13 C14 -0.5(12) . . . . ?
C12 C13 C14 C15 2.0(12) . . . . ?
C12 C13 C14 C17 -179.3(8) . . . . ?
C13 C14 C15 C16 -2.7(12) . . . . ?
C17 C14 C15 C16 178.6(8) . . . . ?
C14 C15 C16 C11 1.8(12) . . . . ?
C12 C11 C16 C15 -0.2(11) . . . . ?
N2 C11 C16 C15 -179.5(7) . . . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.297

