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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_555
_database_code_depnum_ccdc_archive 'CCDC 1406660'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 Co2 N8 O8'
_chemical_formula_sum            'C40 H36 Co2 N8 O8'
_chemical_formula_weight         874.63

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_symmetry_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.2206(18)
_cell_length_b                   14.881(3)
_cell_length_c                   15.697(3)
_cell_angle_alpha                115.13(3)
_cell_angle_beta                 92.57(3)
_cell_angle_gamma                99.02(3)
_cell_volume                     1910.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4286
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      29.16

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23409
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7488
_reflns_number_gt                5060
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.3400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7488
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6982(4) 0.4996(2) 0.4298(2) 0.0386(8) Uani 1 1 d . . .
C2 C 0.8072(4) 0.5303(3) 0.5060(3) 0.0496(9) Uani 1 1 d . . .
H2 H 0.8793 0.4925 0.5043 0.060 Uiso 1 1 calc R . .
C3 C 0.8036(4) 0.6188(3) 0.5836(3) 0.0560(10) Uani 1 1 d . . .
H3 H 0.8745 0.6416 0.6360 0.067 Uiso 1 1 calc R . .
C4 C 0.6955(4) 0.6756(3) 0.5857(2) 0.0534(10) Uani 1 1 d . . .
H4 H 0.6987 0.7366 0.6386 0.064 Uiso 1 1 calc R . .
C5 C 0.5845(4) 0.6439(2) 0.5119(2) 0.0471(9) Uani 1 1 d . . .
H5 H 0.5109 0.6809 0.5146 0.057 Uiso 1 1 calc R . .
C6 C 0.5873(3) 0.5541(2) 0.4331(2) 0.0380(8) Uani 1 1 d . . .
C7 C 0.5479(4) 0.4243(2) 0.2971(2) 0.0425(9) Uani 1 1 d . . .
H7 H 0.5064 0.3771 0.2362 0.051 Uiso 1 1 calc R . .
C8 C 0.7606(4) 0.3397(2) 0.3024(3) 0.0475(9) Uani 1 1 d . . .
H8A H 0.8633 0.3697 0.3284 0.057 Uiso 1 1 calc R . .
H8B H 0.7535 0.3163 0.2343 0.057 Uiso 1 1 calc R . .
C9 C 0.7142(4) 0.2502(2) 0.3235(2) 0.0441(9) Uani 1 1 d . . .
H9A H 0.7037 0.2745 0.3905 0.053 Uiso 1 1 calc R . .
H9B H 0.7915 0.2105 0.3105 0.053 Uiso 1 1 calc R . .
C10 C 0.5696(4) 0.1824(2) 0.2658(3) 0.0432(9) Uani 1 1 d . . .
C11 C 0.5569(4) 0.6280(2) 0.1036(2) 0.0432(9) Uani 1 1 d . . .
C12 C 0.6835(5) 0.6398(3) 0.0628(3) 0.0623(11) Uani 1 1 d . . .
H12 H 0.6807 0.6492 0.0079 0.075 Uiso 1 1 calc R . .
C13 C 0.8147(5) 0.6371(4) 0.1070(3) 0.0796(14) Uani 1 1 d . . .
H13 H 0.9021 0.6447 0.0813 0.095 Uiso 1 1 calc R . .
C14 C 0.8183(5) 0.6233(3) 0.1896(3) 0.0700(13) Uani 1 1 d . . .
H14 H 0.9084 0.6221 0.2179 0.084 Uiso 1 1 calc R . .
C15 C 0.6926(4) 0.6113(3) 0.2299(3) 0.0517(10) Uani 1 1 d . . .
H15 H 0.6963 0.6027 0.2852 0.062 Uiso 1 1 calc R . .
C16 C 0.5596(4) 0.6124(2) 0.1858(2) 0.0393(8) Uani 1 1 d . . .
C17 C 0.3348(4) 0.6129(2) 0.1444(2) 0.0465(9) Uani 1 1 d . . .
H17 H 0.2332 0.6102 0.1435 0.056 Uiso 1 1 calc R . .
C18 C 0.3521(5) 0.6402(2) -0.0026(2) 0.0562(11) Uani 1 1 d . . .
H18A H 0.2454 0.6182 -0.0137 0.067 Uiso 1 1 calc R . .
H18B H 0.3925 0.5982 -0.0587 0.067 Uiso 1 1 calc R . .
H19A H 0.3615 0.7527 -0.0448 0.067 Uiso 1 1 d R . .
H19B H 0.4966 0.7717 0.0289 0.067 Uiso 1 1 d R . .
C19 C 0.3903(4) 0.7488(3) 0.0137(2) 0.0552(10) Uani 1 1 d . . .
C20 C 0.3159(4) 0.8204(2) 0.0928(2) 0.0414(8) Uani 1 1 d . . .
C21 C -0.0421(4) 0.0820(2) 0.1141(2) 0.0385(8) Uani 1 1 d . . .
C22 C -0.1922(4) 0.0631(3) 0.0843(2) 0.0484(9) Uani 1 1 d . . .
H22 H -0.2291 0.0914 0.0474 0.058 Uiso 1 1 calc R . .
C23 C -0.2832(4) 0.0013(3) 0.1112(3) 0.0541(10) Uani 1 1 d . . .
H23 H -0.3845 -0.0134 0.0922 0.065 Uiso 1 1 calc R . .
C24 C -0.2266(5) -0.0404(3) 0.1671(3) 0.0618(11) Uani 1 1 d . . .
H24 H -0.2913 -0.0825 0.1845 0.074 Uiso 1 1 calc R . .
C25 C -0.0789(4) -0.0211(3) 0.1969(2) 0.0523(10) Uani 1 1 d . . .
H25 H -0.0430 -0.0485 0.2350 0.063 Uiso 1 1 calc R . .
C26 C 0.0150(4) 0.0395(2) 0.1692(2) 0.0422(8) Uani 1 1 d . . .
C27 C 0.1991(4) 0.1273(2) 0.1399(2) 0.0422(9) Uani 1 1 d . . .
H27 H 0.2945 0.1578 0.1385 0.051 Uiso 1 1 calc R . .
C28 C 0.0705(4) 0.1949(2) 0.0415(2) 0.0459(9) Uani 1 1 d . . .
H28A H -0.0057 0.1578 -0.0123 0.055 Uiso 1 1 calc R . .
H28B H 0.1644 0.2023 0.0173 0.055 Uiso 1 1 calc R . .
C29 C 0.0374(4) 0.2982(2) 0.1002(2) 0.0449(9) Uani 1 1 d . . .
H29A H -0.0408 0.2917 0.1377 0.054 Uiso 1 1 calc R . .
H29B H 0.0011 0.3243 0.0579 0.054 Uiso 1 1 calc R . .
C30 C 0.1702(4) 0.3738(3) 0.1659(2) 0.0448(9) Uani 1 1 d . . .
C31 C 0.2333(4) -0.0126(2) 0.4881(2) 0.0467(9) Uani 1 1 d . . .
C32 C 0.2540(5) 0.0234(3) 0.5865(3) 0.0588(11) Uani 1 1 d . . .
H32 H 0.1972 -0.0073 0.6178 0.071 Uiso 1 1 calc R . .
C33 C 0.3645(5) 0.1077(3) 0.6341(3) 0.0719(13) Uani 1 1 d . . .
H33 H 0.3830 0.1343 0.6998 0.086 Uiso 1 1 calc R . .
C34 C 0.4489(5) 0.1539(3) 0.5879(3) 0.0699(13) Uani 1 1 d . . .
H34 H 0.5224 0.2103 0.6234 0.084 Uiso 1 1 calc R . .
C35 C 0.4269(4) 0.1186(3) 0.4903(3) 0.0553(10) Uani 1 1 d . . .
H35 H 0.4837 0.1498 0.4593 0.066 Uiso 1 1 calc R . .
C36 C 0.3157(4) 0.0344(2) 0.4413(2) 0.0437(9) Uani 1 1 d . . .
C37 C 0.1665(4) -0.0960(3) 0.3352(2) 0.0473(9) Uani 1 1 d . . .
H37 H 0.1185 -0.1460 0.2771 0.057 Uiso 1 1 calc R . .
C38 C 0.0271(4) -0.1667(3) 0.4340(3) 0.0505(9) Uani 1 1 d . . .
H38A H -0.0380 -0.2083 0.3753 0.061 Uiso 1 1 calc R . .
H38B H -0.0324 -0.1298 0.4813 0.061 Uiso 1 1 calc R . .
H39A H 0.1668 -0.1932 0.5222 0.061 Uiso 1 1 d R . .
H39B H 0.0198 -0.2744 0.4833 0.061 Uiso 1 1 d R . .
C39 C 0.0966(4) -0.2348(3) 0.4663(2) 0.0496(9) Uani 1 1 d . . .
C40 C 0.1746(4) -0.3058(2) 0.3915(3) 0.0418(8) Uani 1 1 d . . .
Co1 Co 0.32345(5) 0.55155(3) 0.30056(3) 0.04045(14) Uani 1 1 d . . .
Co2 Co 0.32922(5) 0.01930(3) 0.23756(3) 0.04358(15) Uani 1 1 d . . .
N1 N 0.6705(3) 0.41719(19) 0.34160(19) 0.0406(7) Uani 1 1 d . . .
N2 N 0.4922(3) 0.50414(19) 0.34732(19) 0.0408(7) Uani 1 1 d . . .
N3 N 0.4109(3) 0.6267(2) 0.07899(19) 0.0450(7) Uani 1 1 d . . .
N4 N 0.4166(3) 0.60352(19) 0.21057(18) 0.0408(7) Uani 1 1 d . . .
N5 N 0.0772(3) 0.13735(19) 0.09694(18) 0.0393(7) Uani 1 1 d . . .
N6 N 0.1692(3) 0.0693(2) 0.18463(18) 0.0441(7) Uani 1 1 d . . .
N7 N 0.1369(3) -0.09493(19) 0.4189(2) 0.0435(7) Uani 1 1 d . . .
N8 N 0.2697(3) -0.0197(2) 0.34315(19) 0.0458(7) Uani 1 1 d . . .
O1 O 0.5051(3) 0.12506(17) 0.30027(17) 0.0541(7) Uani 1 1 d . . .
O2 O 0.5253(3) 0.18533(18) 0.19245(17) 0.0548(7) Uani 1 1 d . . .
O3 O 0.3908(3) 0.90985(17) 0.13428(17) 0.0604(7) Uani 1 1 d . . .
O4 O 0.1963(3) 0.7915(2) 0.11151(18) 0.0637(8) Uani 1 1 d . . .
O5 O 0.1414(3) 0.44936(17) 0.23596(17) 0.0572(7) Uani 1 1 d . . .
O6 O 0.2965(3) 0.36114(19) 0.14708(17) 0.0593(7) Uani 1 1 d . . .
O7 O 0.2652(3) -0.34774(16) 0.41892(15) 0.0464(6) Uani 1 1 d . . .
O8 O 0.1488(3) -0.32337(18) 0.30716(17) 0.0565(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.383(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 N2 1.405(4) . ?
C7 N2 1.315(4) . ?
C7 N1 1.344(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.463(4) . ?
C8 C9 1.509(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.520(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O2 1.225(4) . ?
C10 O1 1.279(4) . ?
C11 N3 1.378(4) . ?
C11 C12 1.379(5) . ?
C11 C16 1.405(5) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 N4 1.394(4) . ?
C17 N4 1.325(4) . ?
C17 N3 1.337(4) . ?
C17 H17 0.9300 . ?
C18 N3 1.471(4) . ?
C18 C19 1.505(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.526(5) . ?
C19 H19A 0.9706 . ?
C19 H19B 0.9698 . ?
C20 O4 1.214(4) . ?
C20 O3 1.268(4) . ?
C21 N5 1.375(4) . ?
C21 C22 1.386(5) . ?
C21 C26 1.398(5) . ?
C22 C23 1.360(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(5) . ?
C25 H25 0.9300 . ?
C26 N6 1.399(4) . ?
C27 N6 1.331(4) . ?
C27 N5 1.346(4) . ?
C27 H27 0.9300 . ?
C28 N5 1.462(4) . ?
C28 C29 1.509(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.516(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O6 1.237(4) . ?
C30 O5 1.270(4) . ?
C31 N7 1.383(4) . ?
C31 C36 1.387(5) . ?
C31 C32 1.395(5) . ?
C32 C33 1.379(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(5) . ?
C35 H35 0.9300 . ?
C36 N8 1.408(4) . ?
C37 N8 1.319(4) . ?
C37 N7 1.349(4) . ?
C37 H37 0.9300 . ?
C38 N7 1.455(4) . ?
C38 C39 1.519(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.508(5) . ?
C39 H39A 0.9663 . ?
C39 H39B 0.9695 . ?
C40 O8 1.239(4) . ?
C40 O7 1.277(4) . ?
Co1 O5 1.974(2) . ?
Co1 O7 1.991(2) 1_565 ?
Co1 N2 2.034(3) . ?
Co1 N4 2.039(3) . ?
Co2 O3 1.932(2) 1_545 ?
Co2 O1 1.954(3) . ?
Co2 N6 2.045(3) . ?
Co2 N8 2.045(3) . ?
O3 Co2 1.932(2) 1_565 ?
O7 Co1 1.991(2) 1_545 ?

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 C1 C2 132.3(3) . . ?
N1 C1 C6 105.9(3) . . ?
C2 C1 C6 121.8(3) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 116.9(3) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 N2 130.1(3) . . ?
C1 C6 N2 109.0(3) . . ?
N2 C7 N1 113.9(3) . . ?
N2 C7 H7 123.1 . . ?
N1 C7 H7 123.1 . . ?
N1 C8 C9 113.0(3) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 113.1(3) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O2 C10 O1 125.8(3) . . ?
O2 C10 C9 119.9(4) . . ?
O1 C10 C9 114.4(3) . . ?
N3 C11 C12 132.4(4) . . ?
N3 C11 C16 105.8(3) . . ?
C12 C11 C16 121.9(4) . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C15 C16 N4 130.8(3) . . ?
C15 C16 C11 120.1(3) . . ?
N4 C16 C11 109.0(3) . . ?
N4 C17 N3 114.1(3) . . ?
N4 C17 H17 123.0 . . ?
N3 C17 H17 123.0 . . ?
N3 C18 C19 111.7(3) . . ?
N3 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N3 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 113.9(3) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
O4 C20 O3 125.3(3) . . ?
O4 C20 C19 121.4(3) . . ?
O3 C20 C19 113.3(3) . . ?
N5 C21 C22 131.5(3) . . ?
N5 C21 C26 106.5(3) . . ?
C22 C21 C26 122.0(3) . . ?
C23 C22 C21 117.2(4) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 121.8(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 118.3(4) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C21 119.8(3) . . ?
C25 C26 N6 131.7(3) . . ?
C21 C26 N6 108.5(3) . . ?
N6 C27 N5 113.1(3) . . ?
N6 C27 H27 123.5 . . ?
N5 C27 H27 123.5 . . ?
N5 C28 C29 111.7(3) . . ?
N5 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
N5 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 113.5(3) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
O6 C30 O5 124.5(3) . . ?
O6 C30 C29 119.6(3) . . ?
O5 C30 C29 115.8(3) . . ?
N7 C31 C36 106.5(3) . . ?
N7 C31 C32 131.2(4) . . ?
C36 C31 C32 122.4(3) . . ?
C33 C32 C31 115.5(4) . . ?
C33 C32 H32 122.2 . . ?
C31 C32 H32 122.2 . . ?
C32 C33 C34 122.5(4) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 121.8(4) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 116.5(4) . . ?
C34 C35 H35 121.8 . . ?
C36 C35 H35 121.8 . . ?
C35 C36 C31 121.3(3) . . ?
C35 C36 N8 129.7(3) . . ?
C31 C36 N8 109.0(3) . . ?
N8 C37 N7 113.9(3) . . ?
N8 C37 H37 123.1 . . ?
N7 C37 H37 123.1 . . ?
N7 C38 C39 112.6(3) . . ?
N7 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
N7 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 113.0(3) . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 108.1 . . ?
O8 C40 O7 122.2(3) . . ?
O8 C40 C39 120.8(3) . . ?
O7 C40 C39 117.0(3) . . ?
O5 Co1 O7 105.26(11) . 1_565 ?
O5 Co1 N2 116.65(11) . . ?
O7 Co1 N2 103.96(10) 1_565 . ?
O5 Co1 N4 110.71(11) . . ?
O7 Co1 N4 117.58(10) 1_565 . ?
N2 Co1 N4 103.01(11) . . ?
O3 Co2 O1 107.06(11) 1_545 . ?
O3 Co2 N6 109.11(11) 1_545 . ?
O1 Co2 N6 111.97(11) . . ?
O3 Co2 N8 111.95(11) 1_545 . ?
O1 Co2 N8 102.29(11) . . ?
N6 Co2 N8 114.13(12) . . ?
C7 N1 C1 106.7(3) . . ?
C7 N1 C8 126.5(3) . . ?
C1 N1 C8 126.8(3) . . ?
C7 N2 C6 104.5(3) . . ?
C7 N2 Co1 126.1(2) . . ?
C6 N2 Co1 128.8(2) . . ?
C17 N3 C11 106.8(3) . . ?
C17 N3 C18 127.0(3) . . ?
C11 N3 C18 126.2(3) . . ?
C17 N4 C16 104.3(3) . . ?
C17 N4 Co1 121.7(3) . . ?
C16 N4 Co1 132.3(2) . . ?
C27 N5 C21 106.9(3) . . ?
C27 N5 C28 127.2(3) . . ?
C21 N5 C28 125.8(3) . . ?
C27 N6 C26 104.9(3) . . ?
C27 N6 Co2 122.9(2) . . ?
C26 N6 Co2 131.2(2) . . ?
C37 N7 C31 106.3(3) . . ?
C37 N7 C38 127.1(3) . . ?
C31 N7 C38 126.6(3) . . ?
C37 N8 C36 104.4(3) . . ?
C37 N8 Co2 127.0(2) . . ?
C36 N8 Co2 128.2(2) . . ?
C10 O1 Co2 124.9(2) . . ?
C20 O3 Co2 124.1(2) . 1_565 ?
C30 O5 Co1 110.6(2) . . ?
C40 O7 Co1 105.4(2) . 1_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 178.8(4) . . . . ?
C6 C1 C2 C3 -2.1(5) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 2.5(6) . . . . ?
C3 C4 C5 C6 -2.2(6) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C5 C6 N2 -178.7(3) . . . . ?
N1 C1 C6 C5 -178.3(3) . . . . ?
C2 C1 C6 C5 2.4(5) . . . . ?
N1 C1 C6 N2 0.5(4) . . . . ?
C2 C1 C6 N2 -178.8(3) . . . . ?
N1 C8 C9 C10 73.0(4) . . . . ?
C8 C9 C10 O2 20.5(4) . . . . ?
C8 C9 C10 O1 -160.3(3) . . . . ?
N3 C11 C12 C13 -180.0(4) . . . . ?
C16 C11 C12 C13 -0.8(5) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 N4 -179.1(3) . . . . ?
C14 C15 C16 C11 -1.6(5) . . . . ?
N3 C11 C16 C15 -178.9(3) . . . . ?
C12 C11 C16 C15 1.7(5) . . . . ?
N3 C11 C16 N4 -0.9(3) . . . . ?
C12 C11 C16 N4 179.8(3) . . . . ?
N3 C18 C19 C20 -66.3(4) . . . . ?
C18 C19 C20 O4 -29.7(5) . . . . ?
C18 C19 C20 O3 150.7(3) . . . . ?
N5 C21 C22 C23 177.7(3) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C25 C26 C21 1.7(5) . . . . ?
C24 C25 C26 N6 -177.1(3) . . . . ?
N5 C21 C26 C25 -179.4(3) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
N5 C21 C26 N6 -0.3(3) . . . . ?
C22 C21 C26 N6 177.7(3) . . . . ?
N5 C28 C29 C30 77.7(4) . . . . ?
C28 C29 C30 O6 23.9(5) . . . . ?
C28 C29 C30 O5 -158.9(3) . . . . ?
N7 C31 C32 C33 178.4(4) . . . . ?
C36 C31 C32 C33 -1.4(6) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C34 C35 C36 C31 -1.1(6) . . . . ?
C34 C35 C36 N8 -178.4(4) . . . . ?
N7 C31 C36 C35 -178.0(3) . . . . ?
C32 C31 C36 C35 1.9(6) . . . . ?
N7 C31 C36 N8 -0.2(4) . . . . ?
C32 C31 C36 N8 179.7(3) . . . . ?
N7 C38 C39 C40 -66.6(4) . . . . ?
C38 C39 C40 O8 -17.7(5) . . . . ?
C38 C39 C40 O7 163.5(3) . . . . ?
N2 C7 N1 C1 0.3(4) . . . . ?
N2 C7 N1 C8 -177.1(3) . . . . ?
C2 C1 N1 C7 178.7(4) . . . . ?
C6 C1 N1 C7 -0.5(4) . . . . ?
C2 C1 N1 C8 -3.9(6) . . . . ?
C6 C1 N1 C8 176.9(3) . . . . ?
C9 C8 N1 C7 -92.1(4) . . . . ?
C9 C8 N1 C1 91.0(4) . . . . ?
N1 C7 N2 C6 0.0(4) . . . . ?
N1 C7 N2 Co1 172.2(2) . . . . ?
C5 C6 N2 C7 178.4(4) . . . . ?
C1 C6 N2 C7 -0.3(4) . . . . ?
C5 C6 N2 Co1 6.4(5) . . . . ?
C1 C6 N2 Co1 -172.3(2) . . . . ?
O5 Co1 N2 C7 50.9(3) . . . . ?
O7 Co1 N2 C7 166.2(3) 1_565 . . . ?
N4 Co1 N2 C7 -70.6(3) . . . . ?
O5 Co1 N2 C6 -138.8(3) . . . . ?
O7 Co1 N2 C6 -23.4(3) 1_565 . . . ?
N4 Co1 N2 C6 99.7(3) . . . . ?
N4 C17 N3 C11 -0.8(4) . . . . ?
N4 C17 N3 C18 -179.6(3) . . . . ?
C12 C11 N3 C17 -179.7(4) . . . . ?
C16 C11 N3 C17 1.0(3) . . . . ?
C12 C11 N3 C18 -1.0(6) . . . . ?
C16 C11 N3 C18 179.8(3) . . . . ?
C19 C18 N3 C17 104.3(4) . . . . ?
C19 C18 N3 C11 -74.2(4) . . . . ?
N3 C17 N4 C16 0.3(4) . . . . ?
N3 C17 N4 Co1 -166.3(2) . . . . ?
C15 C16 N4 C17 178.2(3) . . . . ?
C11 C16 N4 C17 0.4(3) . . . . ?
C15 C16 N4 Co1 -17.3(5) . . . . ?
C11 C16 N4 Co1 164.9(2) . . . . ?
O5 Co1 N4 C17 34.0(3) . . . . ?
O7 Co1 N4 C17 -87.0(2) 1_565 . . . ?
N2 Co1 N4 C17 159.4(2) . . . . ?
O5 Co1 N4 C16 -128.3(3) . . . . ?
O7 Co1 N4 C16 110.7(3) 1_565 . . . ?
N2 Co1 N4 C16 -2.9(3) . . . . ?
N6 C27 N5 C21 -0.1(3) . . . . ?
N6 C27 N5 C28 -179.6(3) . . . . ?
C22 C21 N5 C27 -177.5(3) . . . . ?
C26 C21 N5 C27 0.3(3) . . . . ?
C22 C21 N5 C28 2.0(5) . . . . ?
C26 C21 N5 C28 179.7(3) . . . . ?
C29 C28 N5 C27 -97.5(4) . . . . ?
C29 C28 N5 C21 83.2(4) . . . . ?
N5 C27 N6 C26 -0.1(3) . . . . ?
N5 C27 N6 Co2 169.35(19) . . . . ?
C25 C26 N6 C27 179.1(3) . . . . ?
C21 C26 N6 C27 0.2(3) . . . . ?
C25 C26 N6 Co2 11.0(5) . . . . ?
C21 C26 N6 Co2 -167.9(2) . . . . ?
O3 Co2 N6 C27 -76.2(3) 1_545 . . . ?
O1 Co2 N6 C27 42.1(3) . . . . ?
N8 Co2 N6 C27 157.7(2) . . . . ?
O3 Co2 N6 C26 90.1(3) 1_545 . . . ?
O1 Co2 N6 C26 -151.6(3) . . . . ?
N8 Co2 N6 C26 -35.9(3) . . . . ?
N8 C37 N7 C31 -2.4(4) . . . . ?
N8 C37 N7 C38 178.4(3) . . . . ?
C36 C31 N7 C37 1.5(4) . . . . ?
C32 C31 N7 C37 -178.4(4) . . . . ?
C36 C31 N7 C38 -179.4(3) . . . . ?
C32 C31 N7 C38 0.8(6) . . . . ?
C39 C38 N7 C37 108.9(4) . . . . ?
C39 C38 N7 C31 -70.1(4) . . . . ?
N7 C37 N8 C36 2.3(4) . . . . ?
N7 C37 N8 Co2 -171.0(2) . . . . ?
C35 C36 N8 C37 176.4(4) . . . . ?
C31 C36 N8 C37 -1.2(4) . . . . ?
C35 C36 N8 Co2 -10.5(5) . . . . ?
C31 C36 N8 Co2 172.0(2) . . . . ?
O3 Co2 N8 C37 -57.6(3) 1_545 . . . ?
O1 Co2 N8 C37 -171.9(3) . . . . ?
N6 Co2 N8 C37 66.9(3) . . . . ?
O3 Co2 N8 C36 130.6(3) 1_545 . . . ?
O1 Co2 N8 C36 16.3(3) . . . . ?
N6 Co2 N8 C36 -104.8(3) . . . . ?
O2 C10 O1 Co2 5.9(5) . . . . ?
C9 C10 O1 Co2 -173.27(19) . . . . ?
O3 Co2 O1 C10 72.5(3) 1_545 . . . ?
N6 Co2 O1 C10 -47.1(3) . . . . ?
N8 Co2 O1 C10 -169.7(3) . . . . ?
O4 C20 O3 Co2 0.5(5) . . . 1_565 ?
C19 C20 O3 Co2 -180.0(2) . . . 1_565 ?
O6 C30 O5 Co1 7.2(4) . . . . ?
C29 C30 O5 Co1 -169.8(2) . . . . ?
O7 Co1 O5 C30 -170.9(2) 1_565 . . . ?
N2 Co1 O5 C30 -56.3(3) . . . . ?
N4 Co1 O5 C30 61.1(2) . . . . ?
O8 C40 O7 Co1 -6.3(4) . . . 1_545 ?
C39 C40 O7 Co1 172.4(2) . . . 1_545 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_yf140616
_database_code_depnum_ccdc_archive 'CCDC 1406661'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H38 Cu2 N8 O9, 7(H2 O)'
_chemical_formula_sum            'C40 H52 Cu2 N8 O16'
_chemical_formula_weight         1027.98

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'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_symmetry_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   26.010(11)
_cell_length_b                   10.830(5)
_cell_length_c                   15.972(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.758(7)
_cell_angle_gamma                90.00
_cell_volume                     4498(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9064
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.19

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8112
_exptl_absorpt_correction_T_max  0.8983
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36766
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.78
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8830
_reflns_number_gt                6798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.7000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8830
_refine_ls_number_parameters     595
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25013(9) 0.4975(2) 0.38272(15) 0.0258(5) Uani 1 1 d . . .
C2 C 0.22796(10) 0.6148(2) 0.38263(18) 0.0373(6) Uani 1 1 d . . .
H2 H 0.1940 0.6271 0.3659 0.045 Uiso 1 1 calc R . .
C3 C 0.25859(11) 0.7112(3) 0.40840(19) 0.0417(7) Uani 1 1 d . . .
H3 H 0.2450 0.7907 0.4090 0.050 Uiso 1 1 calc R . .
C4 C 0.30980(10) 0.6929(2) 0.43384(18) 0.0385(6) Uani 1 1 d . . .
H4 H 0.3291 0.7602 0.4522 0.046 Uiso 1 1 calc R . .
C5 C 0.33231(10) 0.5773(2) 0.43235(16) 0.0319(6) Uani 1 1 d . . .
H5 H 0.3664 0.5658 0.4490 0.038 Uiso 1 1 calc R . .
C6 C 0.30199(9) 0.4786(2) 0.40500(15) 0.0259(5) Uani 1 1 d . . .
C7 C 0.27018(9) 0.3016(2) 0.36726(16) 0.0307(6) Uani 1 1 d . . .
H7 H 0.2670 0.2180 0.3551 0.037 Uiso 1 1 calc R . .
C8 C 0.17942(9) 0.3545(3) 0.32635(16) 0.0352(6) Uani 1 1 d . . .
H8A H 0.1784 0.2688 0.3087 0.042 Uiso 1 1 calc R . .
H8B H 0.1731 0.4054 0.2773 0.042 Uiso 1 1 calc R . .
C9 C 0.13685(9) 0.3767(3) 0.38915(17) 0.0356(6) Uani 1 1 d . . .
H9A H 0.1397 0.4607 0.4098 0.043 Uiso 1 1 calc R . .
H9B H 0.1039 0.3693 0.3604 0.043 Uiso 1 1 calc R . .
C10 C 0.13751(9) 0.2901(2) 0.46276(16) 0.0291(6) Uani 1 1 d . . .
C11 C 0.49461(9) 0.0122(2) 0.10977(14) 0.0256(5) Uani 1 1 d . . .
C12 C 0.47554(10) -0.1061(2) 0.12099(17) 0.0380(7) Uani 1 1 d . . .
H12 H 0.4406 -0.1231 0.1153 0.046 Uiso 1 1 calc R . .
C13 C 0.51036(12) -0.1971(3) 0.14084(18) 0.0435(7) Uani 1 1 d . . .
H13 H 0.4989 -0.2776 0.1484 0.052 Uiso 1 1 calc R . .
C14 C 0.56275(11) -0.1707(3) 0.14994(17) 0.0400(7) Uani 1 1 d . . .
H14 H 0.5853 -0.2343 0.1639 0.048 Uiso 1 1 calc R . .
C15 C 0.58202(10) -0.0529(2) 0.13881(16) 0.0325(6) Uani 1 1 d . . .
H15 H 0.6170 -0.0364 0.1450 0.039 Uiso 1 1 calc R . .
C16 C 0.54713(9) 0.0403(2) 0.11790(14) 0.0249(5) Uani 1 1 d . . .
C17 C 0.50788(9) 0.2084(2) 0.08027(15) 0.0296(5) Uani 1 1 d . . .
H17 H 0.5015 0.2898 0.0646 0.035 Uiso 1 1 calc R . .
C18 C 0.41546(9) 0.1407(3) 0.07120(15) 0.0349(6) Uani 1 1 d . . .
H18A H 0.4038 0.0821 0.0292 0.042 Uiso 1 1 calc R . .
H18B H 0.4101 0.2231 0.0488 0.042 Uiso 1 1 calc R . .
C19 C 0.38326(9) 0.1253(3) 0.14902(16) 0.0353(6) Uani 1 1 d . . .
H19A H 0.3911 0.0456 0.1737 0.042 Uiso 1 1 calc R . .
H19B H 0.3473 0.1244 0.1322 0.042 Uiso 1 1 calc R . .
C20 C 0.39077(9) 0.2240(2) 0.21588(15) 0.0279(5) Uani 1 1 d . . .
C21 C 0.25530(10) 0.4709(2) 0.65643(15) 0.0319(6) Uani 1 1 d . . .
C22 C 0.27777(11) 0.5878(3) 0.65866(19) 0.0433(7) Uani 1 1 d . . .
H22 H 0.3116 0.5991 0.6764 0.052 Uiso 1 1 calc R . .
C23 C 0.24768(12) 0.6851(3) 0.6335(2) 0.0501(8) Uani 1 1 d . . .
H23 H 0.2616 0.7642 0.6336 0.060 Uiso 1 1 calc R . .
C24 C 0.19642(12) 0.6688(3) 0.60746(19) 0.0456(7) Uani 1 1 d . . .
H24 H 0.1773 0.7369 0.5900 0.055 Uiso 1 1 calc R . .
C25 C 0.17393(10) 0.5544(3) 0.60723(17) 0.0373(6) Uani 1 1 d . . .
H25 H 0.1398 0.5442 0.5906 0.045 Uiso 1 1 calc R . .
C26 C 0.20371(9) 0.4532(2) 0.63271(15) 0.0298(6) Uani 1 1 d . . .
C27 C 0.23457(10) 0.2748(3) 0.66732(17) 0.0347(6) Uani 1 1 d . . .
H27 H 0.2373 0.1905 0.6778 0.042 Uiso 1 1 calc R . .
C28 C 0.32530(9) 0.3223(3) 0.70966(16) 0.0368(6) Uani 1 1 d . . .
H28A H 0.3266 0.2342 0.7203 0.044 Uiso 1 1 calc R . .
H28B H 0.3309 0.3644 0.7626 0.044 Uiso 1 1 calc R . .
C29 C 0.36829(9) 0.3566(3) 0.65044(16) 0.0352(6) Uani 1 1 d . . .
H29A H 0.4010 0.3411 0.6785 0.042 Uiso 1 1 calc R . .
H29B H 0.3663 0.4444 0.6391 0.042 Uiso 1 1 calc R . .
C30 C 0.36772(9) 0.2876(2) 0.56725(16) 0.0272(5) Uani 1 1 d . . .
C31 C -0.00807(9) 0.0170(2) 0.60966(15) 0.0314(6) Uani 1 1 d . . .
C32 C -0.03049(11) -0.0993(3) 0.60871(19) 0.0433(7) Uani 1 1 d . . .
H32 H -0.0645 -0.1106 0.5916 0.052 Uiso 1 1 calc R . .
C33 C -0.00040(12) -0.1967(3) 0.6340(2) 0.0507(8) Uani 1 1 d . . .
H33 H -0.0145 -0.2756 0.6348 0.061 Uiso 1 1 calc R . .
C34 C 0.05135(12) -0.1804(3) 0.65889(19) 0.0467(7) Uani 1 1 d . . .
H34 H 0.0706 -0.2483 0.6761 0.056 Uiso 1 1 calc R . .
C35 C 0.07398(11) -0.0644(3) 0.65803(17) 0.0377(6) Uani 1 1 d . . .
H35 H 0.1082 -0.0536 0.6741 0.045 Uiso 1 1 calc R . .
C36 C 0.04388(10) 0.0355(2) 0.63240(15) 0.0307(6) Uani 1 1 d . . .
C37 C 0.01254(10) 0.2131(3) 0.59614(17) 0.0362(6) Uani 1 1 d . . .
H37 H 0.0097 0.2970 0.5847 0.043 Uiso 1 1 calc R . .
C38 C -0.07872(10) 0.1634(3) 0.55702(17) 0.0409(7) Uani 1 1 d . . .
H38A H -0.0856 0.1175 0.5059 0.049 Uiso 1 1 calc R . .
H38B H -0.0801 0.2506 0.5434 0.049 Uiso 1 1 calc R . .
C39 C -0.12029(10) 0.1343(3) 0.61984(17) 0.0388(7) Uani 1 1 d . . .
H39A H -0.1536 0.1495 0.5938 0.047 Uiso 1 1 calc R . .
H39B H -0.1185 0.0471 0.6337 0.047 Uiso 1 1 calc R . .
C40 C -0.11648(9) 0.2085(2) 0.70003(16) 0.0296(6) Uani 1 1 d . . .
Cu1 Cu 0.383076(11) 0.27348(3) 0.396014(19) 0.02443(10) Uani 1 1 d U . .
Cu2 Cu 0.123863(11) 0.24351(3) 0.631152(19) 0.02980(10) Uani 1 1 d . . .
N1 N 0.23105(7) 0.38244(19) 0.36050(13) 0.0280(5) Uani 1 1 d . . .
N2 N 0.31386(7) 0.35403(18) 0.39316(13) 0.0286(5) Uani 1 1 d . . .
N3 N 0.47072(7) 0.12217(19) 0.08681(12) 0.0278(5) Uani 1 1 d . . .
N4 N 0.55409(7) 0.16537(19) 0.09838(12) 0.0281(5) Uani 1 1 d . . .
N5 N 0.27396(8) 0.3542(2) 0.67710(13) 0.0318(5) Uani 1 1 d . . .
N6 N 0.19193(8) 0.3279(2) 0.64153(13) 0.0341(5) Uani 1 1 d . . .
N7 N -0.02683(8) 0.1330(2) 0.58794(13) 0.0344(5) Uani 1 1 d . . .
N8 N 0.05557(8) 0.1602(2) 0.62210(13) 0.0339(5) Uani 1 1 d . . .
O1 O 0.11113(7) 0.32869(17) 0.52557(11) 0.0363(4) Uani 1 1 d . . .
O2 O 0.16029(8) 0.19179(19) 0.46168(14) 0.0521(5) Uani 1 1 d . . .
O3 O 0.36802(6) 0.20038(16) 0.28440(11) 0.0327(4) Uani 1 1 d . . .
O4 O 0.41668(8) 0.31730(19) 0.20169(12) 0.0489(5) Uani 1 1 d . . .
O5 O 0.39504(6) 0.33667(16) 0.51062(10) 0.0296(4) Uani 1 1 d . . .
O6 O 0.34281(8) 0.19215(18) 0.55948(12) 0.0462(5) Uani 1 1 d . . .
O7 O -0.09555(9) 0.30962(19) 0.70184(14) 0.0540(6) Uani 1 1 d . . .
O8 O -0.13749(7) 0.15773(17) 0.76342(11) 0.0354(4) Uani 1 1 d . . .
O9 O 0.42943(8) 0.45034(18) 0.34539(13) 0.0505(5) Uani 1 1 d U . .
H9C H 0.4162 0.5200 0.3336 0.076 Uiso 1 1 d R . .
H9D H 0.4408 0.4250 0.2988 0.076 Uiso 1 1 d R . .
O10 O 0.46635(9) 0.5163(2) 0.58423(18) 0.0788(8) Uani 1 1 d . . .
H10C H 0.4946 0.5182 0.5581 0.118 Uiso 1 1 d R . .
H10D H 0.4474 0.4612 0.5617 0.118 Uiso 1 1 d R . .
O11 O 0.29759(9) -0.00939(19) 0.48478(16) 0.0629(6) Uani 1 1 d . . .
H11C H 0.3100 0.0512 0.5122 0.094 Uiso 1 1 d R . .
H11D H 0.2926 0.0047 0.4329 0.094 Uiso 1 1 d R . .
O12 O 0.19905(10) -0.0134(2) 0.54999(16) 0.0723(7) Uani 1 1 d . . .
H12C H 0.1837 0.0557 0.5523 0.108 Uiso 1 1 d R . .
H12D H 0.2305 0.0061 0.5444 0.108 Uiso 1 1 d R . .
O13 O 0.29615(8) 0.0038(2) 0.30576(15) 0.0608(6) Uani 1 1 d . . .
H13C H 0.2689 0.0103 0.2761 0.091 Uiso 1 1 d R . .
H13D H 0.3156 0.0600 0.2869 0.091 Uiso 1 1 d R . .
O14 O 0.20565(8) 0.0393(2) 0.22276(17) 0.0681(7) Uani 1 1 d . . .
H14C H 0.1884 -0.0194 0.2010 0.102 Uiso 1 1 d R . .
H14D H 0.1978 0.0398 0.2743 0.102 Uiso 1 1 d R . .
O15 O 0.04885(10) 0.4881(2) 0.21658(19) 0.0853(9) Uani 1 1 d . . .
H15C H 0.0417 0.4908 0.2683 0.128 Uiso 1 1 d R . .
H15D H 0.0683 0.5503 0.2101 0.128 Uiso 1 1 d R . .
O16 O 0.04537(9) 0.5271(2) 0.53985(18) 0.0753(8) Uani 1 1 d . . .
H16C H 0.0663 0.4669 0.5415 0.113 Uiso 1 1 d R . .
H16D H 0.0166 0.4971 0.5539 0.113 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.386(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.373(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9300 . ?
C6 N2 1.397(3) . ?
C7 N2 1.331(3) . ?
C7 N1 1.345(3) . ?
C7 H7 0.9300 . ?
C8 N1 1.474(3) . ?
C8 C9 1.523(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.504(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O2 1.218(3) . ?
C10 O1 1.292(3) . ?
C11 C12 1.387(3) . ?
C11 N3 1.390(3) . ?
C11 C16 1.404(3) . ?
C12 C13 1.372(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9300 . ?
C16 N4 1.402(3) . ?
C17 N4 1.318(3) . ?
C17 N3 1.349(3) . ?
C17 H17 0.9300 . ?
C18 N3 1.469(3) . ?
C18 C19 1.517(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.522(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O4 1.237(3) . ?
C20 O3 1.277(3) . ?
C21 N5 1.392(3) . ?
C21 C22 1.395(4) . ?
C21 C26 1.403(3) . ?
C22 C23 1.370(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(4) . ?
C25 H25 0.9300 . ?
C26 N6 1.399(3) . ?
C27 N6 1.311(3) . ?
C27 N5 1.345(3) . ?
C27 H27 0.9300 . ?
C28 N5 1.468(3) . ?
C28 C29 1.520(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.524(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O6 1.226(3) . ?
C30 O5 1.274(3) . ?
C31 C32 1.388(4) . ?
C31 N7 1.390(3) . ?
C31 C36 1.409(3) . ?
C32 C33 1.372(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.410(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.394(4) . ?
C35 H35 0.9300 . ?
C36 N8 1.394(3) . ?
C37 N8 1.319(3) . ?
C37 N7 1.347(3) . ?
C37 H37 0.9300 . ?
C38 N7 1.468(3) . ?
C38 C39 1.518(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.515(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O7 1.223(3) . ?
C40 O8 1.281(3) . ?
Cu1 O5 1.9750(18) . ?
Cu1 O3 1.9847(19) . ?
Cu1 N2 2.001(2) . ?
Cu1 N4 2.011(2) 2_655 ?
Cu1 O9 2.409(2) . ?
Cu2 O1 1.9466(19) . ?
Cu2 O8 1.9514(19) 2_556 ?
Cu2 N8 1.996(2) . ?
Cu2 N6 1.998(2) . ?
N4 Cu1 2.011(2) 2_655 ?
O8 Cu2 1.9514(19) 2_556 ?
O9 H9C 0.8496 . ?
O9 H9D 0.8496 . ?
O10 H10C 0.8504 . ?
O10 H10D 0.8504 . ?
O11 H11C 0.8503 . ?
O11 H11D 0.8502 . ?
O12 H12C 0.8503 . ?
O12 H12D 0.8504 . ?
O13 H13C 0.8504 . ?
O13 H13D 0.8500 . ?
O14 H14C 0.8498 . ?
O14 H14D 0.8502 . ?
O15 H15C 0.8501 . ?
O15 H15D 0.8499 . ?
O16 H16C 0.8501 . ?
O16 H16D 0.8499 . ?

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 C1 C2 132.2(2) . . ?
N1 C1 C6 105.8(2) . . ?
C2 C1 C6 121.9(2) . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 117.5(2) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C5 C6 N2 131.1(2) . . ?
C5 C6 C1 120.2(2) . . ?
N2 C6 C1 108.7(2) . . ?
N2 C7 N1 112.9(2) . . ?
N2 C7 H7 123.5 . . ?
N1 C7 H7 123.5 . . ?
N1 C8 C9 113.0(2) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 114.5(2) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
O2 C10 O1 123.8(2) . . ?
O2 C10 C9 122.3(2) . . ?
O1 C10 C9 113.8(2) . . ?
C12 C11 N3 131.8(2) . . ?
C12 C11 C16 122.5(2) . . ?
N3 C11 C16 105.6(2) . . ?
C13 C12 C11 117.2(2) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C15 C16 N4 131.8(2) . . ?
C15 C16 C11 119.6(2) . . ?
N4 C16 C11 108.5(2) . . ?
N4 C17 N3 113.0(2) . . ?
N4 C17 H17 123.5 . . ?
N3 C17 H17 123.5 . . ?
N3 C18 C19 113.3(2) . . ?
N3 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 115.5(2) . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
O4 C20 O3 125.5(2) . . ?
O4 C20 C19 120.7(2) . . ?
O3 C20 C19 113.8(2) . . ?
N5 C21 C22 132.3(2) . . ?
N5 C21 C26 105.7(2) . . ?
C22 C21 C26 122.0(3) . . ?
C23 C22 C21 116.9(3) . . ?
C23 C22 H22 121.5 . . ?
C21 C22 H22 121.5 . . ?
C22 C23 C24 121.8(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.2(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
N6 C26 C25 131.9(2) . . ?
N6 C26 C21 108.4(2) . . ?
C25 C26 C21 119.7(2) . . ?
N6 C27 N5 113.3(2) . . ?
N6 C27 H27 123.4 . . ?
N5 C27 H27 123.4 . . ?
N5 C28 C29 113.3(2) . . ?
N5 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N5 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 115.1(2) . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
O6 C30 O5 125.4(2) . . ?
O6 C30 C29 120.0(2) . . ?
O5 C30 C29 114.6(2) . . ?
C32 C31 N7 132.2(3) . . ?
C32 C31 C36 122.2(3) . . ?
N7 C31 C36 105.5(2) . . ?
C33 C32 C31 117.2(3) . . ?
C33 C32 H32 121.4 . . ?
C31 C32 H32 121.4 . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 118.0(3) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
N8 C36 C35 131.6(2) . . ?
N8 C36 C31 108.5(2) . . ?
C35 C36 C31 119.9(2) . . ?
N8 C37 N7 113.0(2) . . ?
N8 C37 H37 123.5 . . ?
N7 C37 H37 123.5 . . ?
N7 C38 C39 113.0(2) . . ?
N7 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
N7 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 114.2(2) . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
O7 C40 O8 124.1(2) . . ?
O7 C40 C39 121.3(2) . . ?
O8 C40 C39 114.6(2) . . ?
O5 Cu1 O3 175.88(7) . . ?
O5 Cu1 N2 90.04(7) . . ?
O3 Cu1 N2 89.24(8) . . ?
O5 Cu1 N4 92.43(8) . 2_655 ?
O3 Cu1 N4 87.61(8) . 2_655 ?
N2 Cu1 N4 170.15(8) . 2_655 ?
O5 Cu1 O9 87.83(7) . . ?
O3 Cu1 O9 96.28(8) . . ?
N2 Cu1 O9 95.73(8) . . ?
N4 Cu1 O9 93.89(8) 2_655 . ?
O1 Cu2 O8 179.30(7) . 2_556 ?
O1 Cu2 N8 90.60(8) . . ?
O8 Cu2 N8 89.92(8) 2_556 . ?
O1 Cu2 N6 89.74(8) . . ?
O8 Cu2 N6 89.75(8) 2_556 . ?
N8 Cu2 N6 179.28(9) . . ?
C7 N1 C1 107.2(2) . . ?
C7 N1 C8 125.5(2) . . ?
C1 N1 C8 126.9(2) . . ?
C7 N2 C6 105.3(2) . . ?
C7 N2 Cu1 125.83(17) . . ?
C6 N2 Cu1 128.18(16) . . ?
C17 N3 C11 107.2(2) . . ?
C17 N3 C18 126.3(2) . . ?
C11 N3 C18 126.5(2) . . ?
C17 N4 C16 105.7(2) . . ?
C17 N4 Cu1 122.82(17) . 2_655 ?
C16 N4 Cu1 131.27(16) . 2_655 ?
C27 N5 C21 106.9(2) . . ?
C27 N5 C28 125.4(2) . . ?
C21 N5 C28 127.6(2) . . ?
C27 N6 C26 105.8(2) . . ?
C27 N6 Cu2 124.77(19) . . ?
C26 N6 Cu2 129.11(18) . . ?
C37 N7 C31 107.1(2) . . ?
C37 N7 C38 125.6(2) . . ?
C31 N7 C38 127.2(2) . . ?
C37 N8 C36 105.8(2) . . ?
C37 N8 Cu2 125.24(18) . . ?
C36 N8 Cu2 128.65(18) . . ?
C10 O1 Cu2 115.67(16) . . ?
C20 O3 Cu1 126.99(17) . . ?
C30 O5 Cu1 115.53(16) . . ?
C40 O8 Cu2 113.77(16) . 2_556 ?
Cu1 O9 H9C 125.2 . . ?
Cu1 O9 H9D 102.6 . . ?
H9C O9 H9D 103.8 . . ?
H10C O10 H10D 108.1 . . ?
H11C O11 H11D 114.5 . . ?
H12C O12 H12D 103.8 . . ?
H13C O13 H13D 103.8 . . ?
H14C O14 H14D 105.6 . . ?
H15C O15 H15D 103.3 . . ?
H16C O16 H16D 105.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -179.4(3) . . . . ?
C6 C1 C2 C3 -2.4(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 N2 177.0(3) . . . . ?
C4 C5 C6 C1 -2.0(4) . . . . ?
N1 C1 C6 C5 -178.8(2) . . . . ?
C2 C1 C6 C5 3.5(4) . . . . ?
N1 C1 C6 N2 2.1(3) . . . . ?
C2 C1 C6 N2 -175.7(2) . . . . ?
N1 C8 C9 C10 -67.2(3) . . . . ?
C8 C9 C10 O2 -18.9(4) . . . . ?
C8 C9 C10 O1 162.3(2) . . . . ?
N3 C11 C12 C13 177.4(3) . . . . ?
C16 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 N4 -176.2(2) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C12 C11 C16 C15 -0.6(4) . . . . ?
N3 C11 C16 C15 -178.5(2) . . . . ?
C12 C11 C16 N4 176.8(2) . . . . ?
N3 C11 C16 N4 -1.0(2) . . . . ?
N3 C18 C19 C20 68.1(3) . . . . ?
C18 C19 C20 O4 8.5(4) . . . . ?
C18 C19 C20 O3 -171.9(2) . . . . ?
N5 C21 C22 C23 -179.9(3) . . . . ?
C26 C21 C22 C23 -2.4(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 N6 178.0(3) . . . . ?
C24 C25 C26 C21 -0.9(4) . . . . ?
N5 C21 C26 N6 1.5(3) . . . . ?
C22 C21 C26 N6 -176.5(2) . . . . ?
N5 C21 C26 C25 -179.4(2) . . . . ?
C22 C21 C26 C25 2.5(4) . . . . ?
N5 C28 C29 C30 -64.4(3) . . . . ?
C28 C29 C30 O6 -17.5(4) . . . . ?
C28 C29 C30 O5 163.4(2) . . . . ?
N7 C31 C32 C33 179.4(3) . . . . ?
C36 C31 C32 C33 2.4(4) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C34 C35 C36 N8 -177.5(3) . . . . ?
C34 C35 C36 C31 1.0(4) . . . . ?
C32 C31 C36 N8 176.3(2) . . . . ?
N7 C31 C36 N8 -1.4(3) . . . . ?
C32 C31 C36 C35 -2.5(4) . . . . ?
N7 C31 C36 C35 179.8(2) . . . . ?
N7 C38 C39 C40 63.5(3) . . . . ?
C38 C39 C40 O7 25.4(4) . . . . ?
C38 C39 C40 O8 -155.7(2) . . . . ?
N2 C7 N1 C1 0.6(3) . . . . ?
N2 C7 N1 C8 174.3(2) . . . . ?
C2 C1 N1 C7 175.8(3) . . . . ?
C6 C1 N1 C7 -1.6(3) . . . . ?
C2 C1 N1 C8 2.3(4) . . . . ?
C6 C1 N1 C8 -175.1(2) . . . . ?
C9 C8 N1 C7 120.4(3) . . . . ?
C9 C8 N1 C1 -67.3(3) . . . . ?
N1 C7 N2 C6 0.7(3) . . . . ?
N1 C7 N2 Cu1 -170.75(16) . . . . ?
C5 C6 N2 C7 179.3(3) . . . . ?
C1 C6 N2 C7 -1.7(3) . . . . ?
C5 C6 N2 Cu1 -9.6(4) . . . . ?
C1 C6 N2 Cu1 169.44(16) . . . . ?
O5 Cu1 N2 C7 -133.6(2) . . . . ?
O3 Cu1 N2 C7 42.4(2) . . . . ?
O9 Cu1 N2 C7 138.6(2) . . . . ?
O5 Cu1 N2 C6 57.0(2) . . . . ?
O3 Cu1 N2 C6 -127.1(2) . . . . ?
O9 Cu1 N2 C6 -30.8(2) . . . . ?
N4 C17 N3 C11 -1.1(3) . . . . ?
N4 C17 N3 C18 179.8(2) . . . . ?
C12 C11 N3 C17 -176.3(3) . . . . ?
C16 C11 N3 C17 1.3(2) . . . . ?
C12 C11 N3 C18 2.8(4) . . . . ?
C16 C11 N3 C18 -179.6(2) . . . . ?
C19 C18 N3 C17 -114.7(3) . . . . ?
C19 C18 N3 C11 66.4(3) . . . . ?
N3 C17 N4 C16 0.5(3) . . . . ?
N3 C17 N4 Cu1 -174.75(15) . . . 2_655 ?
C15 C16 N4 C17 177.4(3) . . . . ?
C11 C16 N4 C17 0.4(3) . . . . ?
C15 C16 N4 Cu1 -7.9(4) . . . 2_655 ?
C11 C16 N4 Cu1 175.03(16) . . . 2_655 ?
N6 C27 N5 C21 0.5(3) . . . . ?
N6 C27 N5 C28 176.3(2) . . . . ?
C22 C21 N5 C27 176.5(3) . . . . ?
C26 C21 N5 C27 -1.2(3) . . . . ?
C22 C21 N5 C28 0.9(4) . . . . ?
C26 C21 N5 C28 -176.9(2) . . . . ?
C29 C28 N5 C27 124.1(3) . . . . ?
C29 C28 N5 C21 -60.9(3) . . . . ?
N5 C27 N6 C26 0.4(3) . . . . ?
N5 C27 N6 Cu2 -173.45(16) . . . . ?
C25 C26 N6 C27 179.8(3) . . . . ?
C21 C26 N6 C27 -1.2(3) . . . . ?
C25 C26 N6 Cu2 -6.7(4) . . . . ?
C21 C26 N6 Cu2 172.30(17) . . . . ?
O1 Cu2 N6 C27 -138.6(2) . . . . ?
O8 Cu2 N6 C27 40.9(2) 2_556 . . . ?
O1 Cu2 N6 C26 49.0(2) . . . . ?
O8 Cu2 N6 C26 -131.5(2) 2_556 . . . ?
N8 C37 N7 C31 -0.6(3) . . . . ?
N8 C37 N7 C38 -177.3(2) . . . . ?
C32 C31 N7 C37 -176.2(3) . . . . ?
C36 C31 N7 C37 1.2(3) . . . . ?
C32 C31 N7 C38 0.5(4) . . . . ?
C36 C31 N7 C38 177.9(2) . . . . ?
C39 C38 N7 C37 -121.3(3) . . . . ?
C39 C38 N7 C31 62.5(3) . . . . ?
N7 C37 N8 C36 -0.3(3) . . . . ?
N7 C37 N8 Cu2 173.62(17) . . . . ?
C35 C36 N8 C37 179.7(3) . . . . ?
C31 C36 N8 C37 1.1(3) . . . . ?
C35 C36 N8 Cu2 6.0(4) . . . . ?
C31 C36 N8 Cu2 -172.59(17) . . . . ?
O1 Cu2 N8 C37 -40.8(2) . . . . ?
O8 Cu2 N8 C37 139.6(2) 2_556 . . . ?
O1 Cu2 N8 C36 131.7(2) . . . . ?
O8 Cu2 N8 C36 -47.8(2) 2_556 . . . ?
O2 C10 O1 Cu2 15.9(3) . . . . ?
C9 C10 O1 Cu2 -165.37(16) . . . . ?
N8 Cu2 O1 C10 -107.71(18) . . . . ?
N6 Cu2 O1 C10 72.93(18) . . . . ?
O4 C20 O3 Cu1 -19.8(4) . . . . ?
C19 C20 O3 Cu1 160.65(16) . . . . ?
N2 Cu1 O3 C20 114.2(2) . . . . ?
N4 Cu1 O3 C20 -75.1(2) 2_655 . . . ?
O9 Cu1 O3 C20 18.6(2) . . . . ?
O6 C30 O5 Cu1 14.4(3) . . . . ?
C29 C30 O5 Cu1 -166.57(16) . . . . ?
N2 Cu1 O5 C30 69.72(17) . . . . ?
N4 Cu1 O5 C30 -100.74(17) 2_655 . . . ?
O9 Cu1 O5 C30 165.46(17) . . . . ?
O7 C40 O8 Cu2 -9.3(3) . . . 2_556 ?
C39 C40 O8 Cu2 171.91(16) . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_334
_database_code_depnum_ccdc_archive 'CCDC 1406662'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H19 Ag N4 O4, 2(H2 O)'
_chemical_formula_sum            'C20 H23 Ag N4 O6'
_chemical_formula_weight         523.29

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_symmetry_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   24.081(8)
_cell_length_b                   6.4039(8)
_cell_length_c                   16.283(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.64(4)
_cell_angle_gamma                90.00
_cell_volume                     2137.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    1641
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      29.07

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6839
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         24.97
_reflns_number_total             1887
_reflns_number_gt                1195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1887
_refine_ls_number_parameters     145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2105
_refine_ls_wR_factor_gt          0.1829
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.093
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.27292(5) 0.2277(2) 0.50834(9) 0.0922(6) Uani 0.50 1 d P . .
C1 C 0.2153(2) 0.8264(8) 0.3458(3) 0.0570(12) Uani 1 1 d . . .
C2 C 0.2417(3) 0.9952(8) 0.3232(3) 0.0659(13) Uani 1 1 d . . .
H2 H 0.2161 1.1075 0.2869 0.079 Uiso 1 1 calc R . .
C3 C 0.3067(3) 0.9873(10) 0.3570(4) 0.0833(18) Uani 1 1 d . . .
H3 H 0.3256 1.0976 0.3433 0.100 Uiso 1 1 calc R . .
C4 C 0.3458(3) 0.8209(13) 0.4113(5) 0.0903(19) Uani 1 1 d . . .
H4 H 0.3900 0.8228 0.4328 0.108 Uiso 1 1 calc R . .
C5 C 0.3211(3) 0.6578(11) 0.4333(4) 0.0871(19) Uani 1 1 d . . .
H5 H 0.3476 0.5472 0.4698 0.105 Uiso 1 1 calc R . .
C6 C 0.2548(3) 0.6584(8) 0.4000(3) 0.0698(15) Uani 1 1 d . . .
C7 C 0.1586(6) 0.599(2) 0.3677(7) 0.141(5) Uani 1 1 d . . .
H7 H 0.1230 0.5334 0.3640 0.169 Uiso 1 1 calc R . .
C8 C 0.0974(3) 0.9214(14) 0.2730(6) 0.137(4) Uani 1 1 d . . .
H8A H 0.1102 1.0642 0.2944 0.164 Uiso 1 1 calc R . .
H8B H 0.0640 0.8819 0.2864 0.164 Uiso 1 1 calc R . .
C9 C 0.0696(3) 0.9081(10) 0.1646(6) 0.110(3) Uani 1 1 d D . .
H9A H 0.0382 1.0200 0.1329 0.132 Uiso 1 1 calc R . .
H9B H 0.1047 0.9302 0.1529 0.132 Uiso 1 1 calc R . .
C10 C 0.0367(3) 0.7033(13) 0.1197(6) 0.097(2) Uani 1 1 d D . .
N1 N 0.1539(2) 0.7840(10) 0.3264(4) 0.0897(18) Uani 1 1 d . . .
N2 N 0.2160(4) 0.5200(10) 0.4128(4) 0.117(3) Uani 1 1 d . . .
O1 O 0.0210(3) 0.5821(13) 0.1610(4) 0.188(4) Uani 1 1 d . . .
O2 O 0.02649(18) 0.6672(8) 0.0375(3) 0.0929(13) Uani 1 1 d . . .
H2C H 0.0000 0.5001 0.0001 0.139 Uiso 1 2 d SR . .
O3 O 0.4280(3) 0.2514(7) 0.5938(6) 0.146(3) Uani 1 1 d . . .
H3D H 0.4618 0.1806 0.6082 0.220 Uiso 1 1 d R . .
H3C H 0.4190 0.3148 0.5423 0.220 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 1.029(2) 7_556 ?
Ag1 N2 1.969(6) 7_556 ?
Ag1 N2 2.359(8) . ?
C1 N1 1.367(6) . ?
C1 C2 1.398(7) . ?
C1 C6 1.400(8) . ?
C2 C3 1.360(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.339(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(8) . ?
C5 H5 0.9300 . ?
C6 N2 1.380(8) . ?
C7 N2 1.282(12) . ?
C7 N1 1.335(12) . ?
C7 H7 0.9300 . ?
C8 N1 1.463(10) . ?
C8 C9 1.527(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.507(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O1 1.211(9) . ?
C10 O2 1.250(8) . ?
N2 Ag1 1.969(6) 7_556 ?
O2 H2C 1.2306 . ?
O3 H3D 0.8503 . ?
O3 H3C 0.8501 . ?

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
Ag1 Ag1 N2 98.9(3) 7_556 7_556 ?
Ag1 Ag1 N2 55.6(2) 7_556 . ?
N2 Ag1 N2 154.47(12) 7_556 . ?
N1 C1 C2 132.8(5) . . ?
N1 C1 C6 106.8(5) . . ?
C2 C1 C6 120.5(5) . . ?
C3 C2 C1 116.8(5) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C2 C3 C4 122.6(5) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 121.4(6) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.2(6) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 132.0(7) . . ?
N2 C6 C1 107.3(6) . . ?
C5 C6 C1 120.6(5) . . ?
N2 C7 N1 114.9(7) . . ?
N2 C7 H7 122.6 . . ?
N1 C7 H7 122.6 . . ?
N1 C8 C9 111.1(5) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 114.2(7) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O1 C10 O2 122.2(7) . . ?
O1 C10 C9 121.7(7) . . ?
O2 C10 C9 116.1(8) . . ?
C7 N1 C1 105.3(7) . . ?
C7 N1 C8 129.7(7) . . ?
C1 N1 C8 125.1(7) . . ?
C7 N2 C6 105.7(7) . . ?
C7 N2 Ag1 115.4(7) . 7_556 ?
C6 N2 Ag1 138.1(6) . 7_556 ?
C7 N2 Ag1 140.5(7) . . ?
C6 N2 Ag1 113.8(6) . . ?
C10 O2 H2C 116.8 . . ?
H3D O3 H3C 103.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 178.4(5) . . . . ?
C6 C1 C2 C3 -0.6(7) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C4 C5 C6 N2 -177.6(6) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
N1 C1 C6 N2 -0.7(5) . . . . ?
C2 C1 C6 N2 178.5(4) . . . . ?
N1 C1 C6 C5 -178.4(4) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
N1 C8 C9 C10 69.7(8) . . . . ?
C8 C9 C10 O1 15.9(10) . . . . ?
C8 C9 C10 O2 -164.5(6) . . . . ?
N2 C7 N1 C1 1.2(9) . . . . ?
N2 C7 N1 C8 -177.5(6) . . . . ?
C2 C1 N1 C7 -179.3(6) . . . . ?
C6 C1 N1 C7 -0.2(6) . . . . ?
C2 C1 N1 C8 -0.5(9) . . . . ?
C6 C1 N1 C8 178.5(5) . . . . ?
C9 C8 N1 C7 -103.9(9) . . . . ?
C9 C8 N1 C1 77.7(8) . . . . ?
N1 C7 N2 C6 -1.6(9) . . . . ?
N1 C7 N2 Ag1 170.4(4) . . . 7_556 ?
N1 C7 N2 Ag1 176.9(4) . . . . ?
C5 C6 N2 C7 178.7(6) . . . . ?
C1 C6 N2 C7 1.4(7) . . . . ?
C5 C6 N2 Ag1 9.6(10) . . . 7_556 ?
C1 C6 N2 Ag1 -167.8(5) . . . 7_556 ?
C5 C6 N2 Ag1 -0.3(7) . . . . ?
C1 C6 N2 Ag1 -177.6(3) . . . . ?
Ag1 Ag1 N2 C7 -13.8(8) 7_556 . . . ?
N2 Ag1 N2 C7 -13.8(8) 7_556 . . . ?
Ag1 Ag1 N2 C6 164.7(5) 7_556 . . . ?
N2 Ag1 N2 C6 164.7(5) 7_556 . . . ?
N2 Ag1 N2 Ag1 0.000(1) 7_556 . . 7_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.375
_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_66
_database_code_depnum_ccdc_archive 'CCDC 1406663'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 N4 O4 Zn'
_chemical_formula_sum            'C20 H18 N4 O4 Zn'
_chemical_formula_weight         443.75

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'

_cell_symmetry_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.2788(2)
_cell_length_b                   8.36930(10)
_cell_length_c                   16.8959(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.025(2)
_cell_angle_gamma                90.00
_cell_volume                     1836.51(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6040
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      28.54

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14749
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.50
_reflns_number_total             3803
_reflns_number_gt                3218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0397P)²+1.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0271(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3803
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.89385(15) 0.6369(3) 0.99681(13) 0.0328(5) Uani 1 1 d . . .
C2 C 0.9042(2) 0.7314(3) 0.93113(16) 0.0441(6) Uani 1 1 d . . .
H2 H 0.9459 0.8218 0.9375 0.053 Uiso 1 1 calc R . .
C3 C 0.8502(2) 0.6848(3) 0.85703(15) 0.0493(6) Uani 1 1 d . . .
H3 H 0.8552 0.7454 0.8119 0.059 Uiso 1 1 calc R . .
C4 C 0.78750(19) 0.5492(3) 0.84671(15) 0.0482(6) Uani 1 1 d . . .
H4 H 0.7532 0.5205 0.7949 0.058 Uiso 1 1 calc R . .
C5 C 0.77554(18) 0.4573(3) 0.91171(14) 0.0402(5) Uani 1 1 d . . .
H5 H 0.7325 0.3685 0.9049 0.048 Uiso 1 1 calc R . .
C6 C 0.83029(15) 0.5021(2) 0.98803(13) 0.0322(5) Uani 1 1 d . . .
C7 C 0.89828(17) 0.5266(3) 1.11448(14) 0.0383(5) Uani 1 1 d . . .
H7 H 0.9157 0.5081 1.1699 0.046 Uiso 1 1 calc R . .
C8 C 1.01497(17) 0.7641(3) 1.11770(16) 0.0411(6) Uani 1 1 d . . .
H8A H 1.0432 0.8177 1.0763 0.049 Uiso 1 1 calc R . .
H8B H 1.0705 0.7057 1.1520 0.049 Uiso 1 1 calc R . .
H9A H 1.0343 0.9465 1.1990 0.049 Uiso 1 1 d R . .
H9B H 0.9425 0.8346 1.2067 0.049 Uiso 1 1 d R . .
C9 C 0.97567(17) 0.8886(3) 1.16822(14) 0.0401(5) Uani 1 1 d . . .
C10 C 0.90055(15) 1.0089(2) 1.12177(14) 0.0335(5) Uani 1 1 d . . .
C11 C 0.51895(15) 0.1030(2) 0.90209(13) 0.0321(5) Uani 1 1 d . . .
C12 C 0.41570(17) 0.1029(3) 0.86363(16) 0.0451(6) Uani 1 1 d . . .
H12 H 0.3913 0.0411 0.8179 0.054 Uiso 1 1 calc R . .
C13 C 0.35174(19) 0.1991(4) 0.89686(19) 0.0559(7) Uani 1 1 d . . .
H13 H 0.2821 0.2034 0.8727 0.067 Uiso 1 1 calc R . .
C14 C 0.3881(2) 0.2902(3) 0.96555(19) 0.0550(7) Uani 1 1 d . . .
H14 H 0.3423 0.3547 0.9857 0.066 Uiso 1 1 calc R . .
C15 C 0.49022(19) 0.2877(3) 1.00475(16) 0.0434(6) Uani 1 1 d . . .
H15 H 0.5140 0.3481 1.0511 0.052 Uiso 1 1 calc R . .
C16 C 0.55602(16) 0.1907(3) 0.97180(13) 0.0324(5) Uani 1 1 d . . .
C17 C 0.68390(16) 0.0579(2) 0.94434(13) 0.0331(5) Uani 1 1 d . . .
H17 H 0.7495 0.0162 0.9471 0.040 Uiso 1 1 calc R . .
C18 C 0.60046(18) -0.0866(3) 0.81719(13) 0.0368(5) Uani 1 1 d . . .
H18A H 0.5449 -0.1628 0.8148 0.044 Uiso 1 1 calc R . .
H18B H 0.6646 -0.1458 0.8254 0.044 Uiso 1 1 calc R . .
H19A H 0.5340 0.0849 0.7373 0.044 Uiso 1 1 d R . .
H19B H 0.5584 -0.0713 0.6942 0.044 Uiso 1 1 d R . .
C19 C 0.58537(17) 0.0028(3) 0.73756(13) 0.0367(5) Uani 1 1 d . . .
C20 C 0.68103(17) 0.0806(3) 0.71904(13) 0.0368(5) Uani 1 1 d . . .
N1 N 0.93619(13) 0.6493(2) 1.07831(11) 0.0350(4) Uani 1 1 d . . .
N2 N 0.83446(14) 0.4355(2) 1.06425(11) 0.0361(4) Uani 1 1 d . . .
N3 N 0.60274(13) 0.0210(2) 0.88554(10) 0.0312(4) Uani 1 1 d . . .
N4 N 0.66129(13) 0.1593(2) 0.99783(11) 0.0346(4) Uani 1 1 d . . .
O1 O 0.85126(13) 1.09217(19) 1.16490(10) 0.0462(4) Uani 1 1 d . . .
O2 O 0.89112(12) 1.0247(2) 1.04864(10) 0.0449(4) Uani 1 1 d . . .
O3 O 0.66078(13) 0.1848(2) 0.66235(10) 0.0487(4) Uani 1 1 d . . .
O4 O 0.76684(13) 0.0398(2) 0.75403(12) 0.0617(5) Uani 1 1 d . . .
Zn1 Zn 0.75883(2) 0.24399(3) 1.098033(15) 0.03599(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.379(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.364(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9300 . ?
C6 N2 1.394(3) . ?
C7 N2 1.311(3) . ?
C7 N1 1.345(3) . ?
C7 H7 0.9300 . ?
C8 N1 1.473(3) . ?
C8 C9 1.507(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.516(3) . ?
C9 H9A 0.9710 . ?
C9 H9B 0.9694 . ?
C10 O2 1.223(3) . ?
C10 O1 1.282(3) . ?
C11 N3 1.385(3) . ?
C11 C16 1.388(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.372(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9300 . ?
C16 N4 1.400(3) . ?
C17 N4 1.319(3) . ?
C17 N3 1.341(3) . ?
C17 H17 0.9300 . ?
C18 N3 1.459(3) . ?
C18 C19 1.516(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.517(3) . ?
C19 H19A 0.9682 . ?
C19 H19B 0.9705 . ?
C20 O4 1.218(3) . ?
C20 O3 1.282(3) . ?
N2 Zn1 2.0351(18) . ?
N4 Zn1 2.0329(18) . ?
O1 Zn1 1.9544(16) 1_565 ?
O3 Zn1 1.9546(16) 4_565 ?
Zn1 O1 1.9544(16) 1_545 ?
Zn1 O3 1.9546(16) 4_566 ?

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 C1 C2 131.8(2) . . ?
N1 C1 C6 106.14(18) . . ?
C2 C1 C6 122.1(2) . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C5 C6 N2 131.3(2) . . ?
C5 C6 C1 120.2(2) . . ?
N2 C6 C1 108.54(19) . . ?
N2 C7 N1 113.7(2) . . ?
N2 C7 H7 123.1 . . ?
N1 C7 H7 123.1 . . ?
N1 C8 C9 114.19(18) . . ?
N1 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 C10 115.72(19) . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
O2 C10 O1 123.9(2) . . ?
O2 C10 C9 120.9(2) . . ?
O1 C10 C9 115.2(2) . . ?
N3 C11 C16 106.01(18) . . ?
N3 C11 C12 131.4(2) . . ?
C16 C11 C12 122.5(2) . . ?
C13 C12 C11 116.3(2) . . ?
C13 C12 H12 121.9 . . ?
C11 C12 H12 121.9 . . ?
C12 C13 C14 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 122.0(2) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 116.9(2) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 H15 121.5 . . ?
C11 C16 C15 120.5(2) . . ?
C11 C16 N4 108.75(18) . . ?
C15 C16 N4 130.8(2) . . ?
N4 C17 N3 113.16(18) . . ?
N4 C17 H17 123.4 . . ?
N3 C17 H17 123.4 . . ?
N3 C18 C19 112.03(17) . . ?
N3 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N3 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 115.70(18) . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19A 108.3 . . ?
C18 C19 H19B 108.4 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.5 . . ?
O4 C20 O3 125.7(2) . . ?
O4 C20 C19 121.2(2) . . ?
O3 C20 C19 113.09(19) . . ?
C7 N1 C1 106.45(18) . . ?
C7 N1 C8 126.2(2) . . ?
C1 N1 C8 127.12(19) . . ?
C7 N2 C6 105.13(19) . . ?
C7 N2 Zn1 124.50(16) . . ?
C6 N2 Zn1 130.34(15) . . ?
C17 N3 C11 106.97(17) . . ?
C17 N3 C18 127.54(18) . . ?
C11 N3 C18 125.48(18) . . ?
C17 N4 C16 105.10(17) . . ?
C17 N4 Zn1 126.76(14) . . ?
C16 N4 Zn1 128.11(14) . . ?
C10 O1 Zn1 111.00(14) . 1_565 ?
C20 O3 Zn1 124.23(15) . 4_565 ?
O1 Zn1 O3 106.72(7) 1_545 4_566 ?
O1 Zn1 N4 117.97(7) 1_545 . ?
O3 Zn1 N4 100.76(7) 4_566 . ?
O1 Zn1 N2 112.76(7) 1_545 . ?
O3 Zn1 N2 109.91(8) 4_566 . ?
N4 Zn1 N2 107.89(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -179.8(2) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C4 C5 C6 N2 179.8(2) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
N1 C1 C6 C5 179.80(18) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
N1 C1 C6 N2 0.4(2) . . . . ?
C2 C1 C6 N2 -178.73(19) . . . . ?
N1 C8 C9 C10 -68.1(3) . . . . ?
C8 C9 C10 O2 -15.5(3) . . . . ?
C8 C9 C10 O1 165.94(19) . . . . ?
N3 C11 C12 C13 179.5(2) . . . . ?
C16 C11 C12 C13 2.1(3) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
N3 C11 C16 C15 179.9(2) . . . . ?
C12 C11 C16 C15 -2.2(3) . . . . ?
N3 C11 C16 N4 -1.1(2) . . . . ?
C12 C11 C16 N4 176.9(2) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
C14 C15 C16 N4 -178.2(2) . . . . ?
N3 C18 C19 C20 80.0(2) . . . . ?
C18 C19 C20 O4 18.5(3) . . . . ?
C18 C19 C20 O3 -164.15(19) . . . . ?
N2 C7 N1 C1 -0.4(2) . . . . ?
N2 C7 N1 C8 -175.13(19) . . . . ?
C2 C1 N1 C7 179.0(2) . . . . ?
C6 C1 N1 C7 0.0(2) . . . . ?
C2 C1 N1 C8 -6.4(4) . . . . ?
C6 C1 N1 C8 174.64(18) . . . . ?
C9 C8 N1 C7 -76.0(3) . . . . ?
C9 C8 N1 C1 110.4(2) . . . . ?
N1 C7 N2 C6 0.6(2) . . . . ?
N1 C7 N2 Zn1 -177.81(14) . . . . ?
C5 C6 N2 C7 -179.9(2) . . . . ?
C1 C6 N2 C7 -0.6(2) . . . . ?
C5 C6 N2 Zn1 -1.6(3) . . . . ?
C1 C6 N2 Zn1 177.70(14) . . . . ?
N4 C17 N3 C11 -0.9(2) . . . . ?
N4 C17 N3 C18 179.97(18) . . . . ?
C16 C11 N3 C17 1.2(2) . . . . ?
C12 C11 N3 C17 -176.6(2) . . . . ?
C16 C11 N3 C18 -179.69(18) . . . . ?
C12 C11 N3 C18 2.6(4) . . . . ?
C19 C18 N3 C17 -110.1(2) . . . . ?
C19 C18 N3 C11 71.0(3) . . . . ?
N3 C17 N4 C16 0.3(2) . . . . ?
N3 C17 N4 Zn1 178.46(14) . . . . ?
C11 C16 N4 C17 0.5(2) . . . . ?
C15 C16 N4 C17 179.5(2) . . . . ?
C11 C16 N4 Zn1 -177.65(14) . . . . ?
C15 C16 N4 Zn1 1.3(3) . . . . ?
O2 C10 O1 Zn1 0.7(3) . . . 1_565 ?
C9 C10 O1 Zn1 179.21(14) . . . 1_565 ?
O4 C20 O3 Zn1 18.6(4) . . . 4_565 ?
C19 C20 O3 Zn1 -158.65(15) . . . 4_565 ?
C17 N4 Zn1 O1 -44.1(2) . . . 1_545 ?
C16 N4 Zn1 O1 133.68(17) . . . 1_545 ?
C17 N4 Zn1 O3 -159.73(18) . . . 4_566 ?
C16 N4 Zn1 O3 18.06(19) . . . 4_566 ?
C17 N4 Zn1 N2 85.08(19) . . . . ?
C16 N4 Zn1 N2 -97.14(18) . . . . ?
C7 N2 Zn1 O1 -52.88(19) . . . 1_545 ?
C6 N2 Zn1 O1 129.08(17) . . . 1_545 ?
C7 N2 Zn1 O3 66.06(19) . . . 4_566 ?
C6 N2 Zn1 O3 -111.98(18) . . . 4_566 ?
C7 N2 Zn1 N4 175.06(17) . . . . ?
C6 N2 Zn1 N4 -2.98(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1406664'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C240 H216 Cd12 N48 O48, 8(H2 O)'
_chemical_formula_sum            'C240 H232 Cd12 N48 O56'
_chemical_formula_weight         6033.54

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

_cell_symmetry_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.288(4)
_cell_length_b                   27.288(4)
_cell_length_c                   32.044(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     20664(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    10966
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      29.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9096
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.832
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61251
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9033
_reflns_number_gt                6695
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9033
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54950(14) 0.94309(14) 0.80163(12) 0.0465(8) Uani 1 1 d . . .
C2 C 0.59503(14) 0.96150(14) 0.77311(12) 0.0473(8) Uani 1 1 d . . .
H2 H 0.5924 0.9432 0.7480 0.057 Uiso 1 1 calc R . .
C3 C 0.64383(15) 1.00931(15) 0.78616(13) 0.0535(9) Uani 1 1 d . . .
H3 H 0.6750 1.0248 0.7685 0.064 Uiso 1 1 calc R . .
C4 C 0.64853(14) 1.03531(15) 0.82450(13) 0.0504(9) Uani 1 1 d . . .
H4 H 0.6828 1.0665 0.8323 0.060 Uiso 1 1 calc R . .
C5 C 0.60294(14) 1.01534(14) 0.85097(12) 0.0507(9) Uani 1 1 d . . .
H5 H 0.6062 1.0328 0.8766 0.061 Uiso 1 1 calc R . .
C6 C 0.55232(14) 0.96921(14) 0.83925(12) 0.0486(8) Uani 1 1 d . . .
C7 C 0.46820(14) 0.89881(15) 0.83362(11) 0.0496(9) Uani 1 1 d . . .
H7 H 0.4309 0.8720 0.8397 0.059 Uiso 1 1 calc R . .
C8 C 0.46854(15) 0.85476(15) 0.76555(11) 0.0503(9) Uani 1 1 d . . .
H8A H 0.4336 0.8236 0.7763 0.060 Uiso 1 1 calc R . .
H8B H 0.4935 0.8402 0.7587 0.060 Uiso 1 1 calc R . .
C9 C 0.45590(14) 0.87694(15) 0.72631(12) 0.0514(9) Uani 1 1 d . . .
H9A H 0.4909 0.9089 0.7164 0.062 Uiso 1 1 calc R . .
H9B H 0.4430 0.8477 0.7051 0.062 Uiso 1 1 calc R . .
C10 C 0.41337(14) 0.89489(16) 0.73055(13) 0.0502(9) Uani 1 1 d . . .
C11 C 0.50130(14) 0.82828(14) 0.98109(12) 0.0491(9) Uani 1 1 d . . .
C12 C 0.49196(14) 0.77394(14) 0.98263(12) 0.0507(9) Uani 1 1 d . . .
H12 H 0.5126 0.7640 1.0003 0.061 Uiso 1 1 calc R . .
C13 C 0.45029(14) 0.73485(15) 0.95664(13) 0.0557(10) Uani 1 1 d . . .
H13 H 0.4429 0.6977 0.9570 0.067 Uiso 1 1 calc R . .
C14 C 0.41898(15) 0.74891(15) 0.92999(12) 0.0539(9) Uani 1 1 d . . .
H14 H 0.3919 0.7216 0.9125 0.065 Uiso 1 1 calc R . .
C15 C 0.42819(14) 0.80360(14) 0.92949(11) 0.0468(8) Uani 1 1 d . . .
H15 H 0.4064 0.8130 0.9125 0.056 Uiso 1 1 calc R . .
C16 C 0.47037(13) 0.84431(14) 0.95462(12) 0.0481(9) Uani 1 1 d . . .
C17 C 0.53047(14) 0.91774(15) 0.98758(11) 0.0472(8) Uani 1 1 d . . .
H17 H 0.5520 0.9551 0.9963 0.057 Uiso 1 1 calc R . .
C18 C 0.57877(14) 0.88190(15) 1.03455(12) 0.0505(9) Uani 1 1 d . . .
H18A H 0.5596 0.8523 1.0552 0.061 Uiso 1 1 calc R . .
H18B H 0.5926 0.9180 1.0485 0.061 Uiso 1 1 calc R . .
C19 C 0.62828(15) 0.87847(16) 1.01691(13) 0.0586(10) Uani 1 1 d . . .
H19A H 0.6140 0.8446 0.9999 0.070 Uiso 1 1 calc R . .
H19B H 0.6496 0.8749 1.0398 0.070 Uiso 1 1 calc R . .
C20 C 0.66931(14) 0.93108(17) 0.98970(12) 0.0502(9) Uani 1 1 d . . .
C21 C 0.70786(9) 1.16252(9) 0.92524(7) 0.0516(9) Uani 1 1 d G . .
C22 C 0.72240(9) 1.21418(9) 0.90686(8) 0.0562(10) Uani 1 1 d G . .
H22 H 0.7041 1.2337 0.9149 0.067 Uiso 1 1 calc R . .
C23 C 0.76429(10) 1.23669(8) 0.87644(8) 0.0594(10) Uani 1 1 d G . .
H23 H 0.7740 1.2713 0.8641 0.071 Uiso 1 1 calc R . .
C24 C 0.79165(9) 1.20755(10) 0.86440(7) 0.0578(10) Uani 1 1 d G . .
H24 H 0.8197 1.2226 0.8440 0.069 Uiso 1 1 calc R . .
C25 C 0.77711(9) 1.15590(9) 0.88278(8) 0.0528(9) Uani 1 1 d G . .
H25 H 0.7954 1.1364 0.8747 0.063 Uiso 1 1 calc R . .
C26 C 0.73522(9) 1.13338(7) 0.91320(7) 0.0473(8) Uani 1 1 d G . .
C27 C 0.67417(14) 1.08376(14) 0.96017(12) 0.0473(9) Uani 1 1 d . . .
H27 H 0.6524 1.0552 0.9791 0.057 Uiso 1 1 calc R . .
C28 C 0.62789(14) 1.14363(14) 0.97262(11) 0.0484(9) Uani 1 1 d . . .
H28A H 0.6469 1.1832 0.9807 0.058 Uiso 1 1 calc R . .
H28B H 0.6120 1.1211 0.9976 0.058 Uiso 1 1 calc R . .
C29 C 0.58006(13) 1.13202(13) 0.94247(12) 0.0486(9) Uani 1 1 d . . .
H29A H 0.5581 1.1479 0.9540 0.058 Uiso 1 1 calc R . .
H29B H 0.5963 1.1513 0.9163 0.058 Uiso 1 1 calc R . .
C30 C 0.54078(14) 1.06994(15) 0.93366(12) 0.0487(9) Uani 1 1 d . . .
C31 C 0.65958(14) 0.89768(14) 0.82684(11) 0.0441(8) Uani 1 1 d . . .
C32 C 0.61409(15) 0.85162(13) 0.80786(12) 0.0484(9) Uani 1 1 d . . .
H32 H 0.6175 0.8385 0.7818 0.058 Uiso 1 1 calc R . .
C33 C 0.56360(14) 0.82633(14) 0.82954(12) 0.0498(9) Uani 1 1 d . . .
H33 H 0.5322 0.7950 0.8182 0.060 Uiso 1 1 calc R . .
C34 C 0.55924(14) 0.84718(14) 0.86803(12) 0.0493(9) Uani 1 1 d . . .
H34 H 0.5247 0.8291 0.8819 0.059 Uiso 1 1 calc R . .
C35 C 0.60272(14) 0.89220(14) 0.88596(12) 0.0488(9) Uani 1 1 d . . .
H35 H 0.5983 0.9059 0.9114 0.059 Uiso 1 1 calc R . .
C36 C 0.65521(13) 0.91818(13) 0.86554(11) 0.0428(8) Uani 1 1 d . . .
C37 C 0.74216(15) 0.96998(14) 0.84401(11) 0.0472(8) Uani 1 1 d . . .
H37 H 0.7803 0.9974 0.8429 0.057 Uiso 1 1 calc R . .
C38 C 0.74154(16) 0.92420(14) 0.77695(12) 0.0514(9) Uani 1 1 d . . .
H38A H 0.7224 0.8845 0.7694 0.062 Uiso 1 1 calc R . .
H38B H 0.7807 0.9359 0.7830 0.062 Uiso 1 1 calc R . .
C39 C 0.29216(13) 0.88622(15) 0.92687(12) 0.0507(9) Uani 1 1 d . . .
H39A H 0.2791 0.8637 0.9521 0.061 Uiso 1 1 calc R . .
H39B H 0.2848 0.9173 0.9298 0.061 Uiso 1 1 calc R . .
C40 C 0.35660(14) 0.91064(15) 0.92293(12) 0.0478(8) Uani 1 1 d . . .
Cd1 Cd 0.470898(10) 0.958654(10) 0.919514(9) 0.04774(10) Uani 1 1 d . . .
Cd2 Cd 0.734372(10) 1.013569(11) 0.935562(9) 0.04935(10) Uani 1 1 d . . .
N1 N 0.49517(11) 0.89819(11) 0.79832(9) 0.0468(7) Uani 1 1 d . . .
N2 N 0.50001(11) 0.94096(11) 0.85831(9) 0.0466(7) Uani 1 1 d . . .
N3 N 0.53822(12) 0.87587(12) 1.00177(10) 0.0507(7) Uani 1 1 d . . .
N4 N 0.48959(11) 0.90077(11) 0.96014(9) 0.0461(7) Uani 1 1 d . . .
N5 N 0.66948(11) 1.13068(12) 0.95462(10) 0.0514(8) Uani 1 1 d . . .
N6 N 0.71220(11) 1.08297(11) 0.93635(9) 0.0497(7) Uani 1 1 d . . .
N7 N 0.71514(12) 0.93126(12) 0.81431(9) 0.0471(7) Uani 1 1 d . . .
N8 N 0.70721(12) 0.96423(11) 0.87581(9) 0.0495(7) Uani 1 1 d . . .
O1 O 0.83128(10) 1.05336(11) 0.90394(8) 0.0545(6) Uani 1 1 d . . .
O2 O 0.40419(10) 0.91761(11) 0.69959(8) 0.0549(6) Uani 1 1 d . . .
O3 O 0.70977(10) 0.92950(10) 0.97294(8) 0.0574(7) Uani 1 1 d . . .
O4 O 0.65864(10) 0.96834(10) 0.98426(8) 0.0539(6) Uani 1 1 d . . .
O5 O 0.50193(10) 1.05751(10) 0.90853(8) 0.0540(6) Uani 1 1 d . . .
O6 O 0.54677(9) 1.03363(10) 0.95307(8) 0.0509(6) Uani 1 1 d . . .
O7 O 0.37496(10) 0.88947(10) 0.89662(8) 0.0538(6) Uani 1 1 d . . .
O8 O 0.38836(9) 0.95015(9) 0.94663(8) 0.0477(6) Uani 1 1 d . . .
O9 O 0.3333 0.6667 0.84061(16) 0.0689(13) Uani 1 3 d S . .
H9C H 0.3154 0.6521 0.8181 0.103 Uiso 0.3333 1 d PR . .
H9D H 0.3476 0.6472 0.8497 0.103 Uiso 0.3333 1 d PR . .
O10 O 0.4855(4) 0.7152(4) 0.7524(3) 0.062(3) Uani 0.25 1 d P . .
H10C H 0.4830 0.6853 0.7420 0.093 Uiso 0.25 1 d PR . .
H10D H 0.4855 0.7363 0.7329 0.093 Uiso 0.25 1 d PR . .
O11 O 0.3672(5) 0.7572(5) 0.6398(5) 0.097(5) Uani 0.25 1 d P . .
H11C H 0.3862 0.7686 0.6173 0.145 Uiso 0.25 1 d PR . .
H11D H 0.3610 0.7828 0.6491 0.145 Uiso 0.25 1 d PR . .
O12 O 0.7515(4) 0.3539(4) 0.8697(4) 0.066(3) Uani 0.25 1 d P . .
H12C H 0.7353 0.3711 0.8600 0.080 Uiso 0.25 1 d PR . .
H12D H 0.7863 0.3775 0.8738 0.100 Uiso 0.25 1 d PR . .
O13 O 0.6312(5) 0.2700(4) 0.9514(5) 0.088(4) Uani 0.25 1 d P . .
H13C H 0.6282 0.2929 0.9677 0.133 Uiso 0.25 1 d PR . .
H13D H 0.6001 0.2499 0.9387 0.133 Uiso 0.25 1 d PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.376(4) . ?
C1 C6 1.383(5) . ?
C1 C2 1.417(5) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 N2 1.380(4) . ?
C7 N2 1.305(4) . ?
C7 N1 1.354(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.474(4) . ?
C8 C9 1.508(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.474(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O1 1.224(4) 17_456 ?
C10 O2 1.260(4) . ?
C11 N3 1.354(4) . ?
C11 C12 1.374(5) . ?
C11 C16 1.411(5) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9300 . ?
C16 N4 1.368(4) . ?
C17 N4 1.310(4) . ?
C17 N3 1.341(5) . ?
C17 H17 0.9300 . ?
C18 N3 1.474(4) . ?
C18 C19 1.510(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.571(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O4 1.202(4) . ?
C20 O3 1.248(4) . ?
C20 Cd2 2.689(4) . ?
C21 N5 1.352(3) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 N6 1.405(3) . ?
C27 N6 1.297(4) . ?
C27 N5 1.360(4) . ?
C27 H27 0.9300 . ?
C28 N5 1.465(4) . ?
C28 C29 1.524(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.511(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O5 1.236(4) . ?
C30 O6 1.248(4) . ?
C30 Cd1 2.697(3) . ?
C31 N7 1.382(4) . ?
C31 C32 1.389(5) . ?
C31 C36 1.390(5) . ?
C32 C33 1.381(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.338(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.403(5) . ?
C35 H35 0.9300 . ?
C36 N8 1.385(4) . ?
C37 N7 1.337(4) . ?
C37 N8 1.350(4) . ?
C37 H37 0.9300 . ?
C38 N7 1.459(4) . ?
C38 C39 1.540(5) 18_656 ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C38 1.540(5) 17_456 ?
C39 C40 1.543(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O8 1.247(4) . ?
C40 O7 1.259(4) . ?
C40 Cd1 2.715(3) . ?
Cd1 N2 2.257(3) . ?
Cd1 N4 2.292(3) . ?
Cd1 O8 2.315(2) . ?
Cd1 O6 2.322(2) . ?
Cd1 O5 2.415(2) . ?
Cd1 O7 2.452(2) . ?
Cd2 N8 2.243(3) . ?
Cd2 N6 2.258(3) . ?
Cd2 O2 2.294(3) 18_656 ?
Cd2 O3 2.368(3) . ?
Cd2 O4 2.383(2) . ?
Cd2 O1 2.515(2) . ?
O1 C10 1.224(4) 18_656 ?
O2 Cd2 2.294(2) 17_456 ?
O9 H9C 0.8499 . ?
O9 H9D 0.8501 . ?
O10 H10C 0.8500 . ?
O10 H10D 0.8501 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8501 . ?
O12 H12C 0.8501 . ?
O12 H12D 0.8500 . ?
O13 H13C 0.8501 . ?
O13 H13D 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C6 106.5(3) . . ?
N1 C1 C2 129.0(3) . . ?
C6 C1 C2 124.5(3) . . ?
C3 C2 C1 113.6(3) . . ?
C3 C2 H2 123.2 . . ?
C1 C2 H2 123.2 . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 N2 132.4(4) . . ?
C5 C6 C1 118.7(3) . . ?
N2 C6 C1 108.8(3) . . ?
N2 C7 N1 113.0(3) . . ?
N2 C7 H7 123.5 . . ?
N1 C7 H7 123.5 . . ?
N1 C8 C9 113.0(3) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 115.6(3) . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
O1 C10 O2 118.7(3) 17_456 . ?
O1 C10 C9 123.0(4) 17_456 . ?
O2 C10 C9 118.3(3) . . ?
N3 C11 C12 131.7(4) . . ?
N3 C11 C16 105.7(3) . . ?
C12 C11 C16 122.6(3) . . ?
C11 C12 C13 116.6(4) . . ?
C11 C12 H12 121.7 . . ?
C13 C12 H12 121.7 . . ?
C12 C13 C14 122.6(4) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N4 C16 C15 132.3(4) . . ?
N4 C16 C11 108.6(3) . . ?
C15 C16 C11 119.0(3) . . ?
N4 C17 N3 113.3(3) . . ?
N4 C17 H17 123.3 . . ?
N3 C17 H17 123.3 . . ?
N3 C18 C19 111.8(3) . . ?
N3 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N3 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 113.7(3) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O4 C20 O3 124.0(3) . . ?
O4 C20 C19 119.3(3) . . ?
O3 C20 C19 116.5(3) . . ?
O4 C20 Cd2 62.37(19) . . ?
O3 C20 Cd2 61.70(19) . . ?
C19 C20 Cd2 173.5(3) . . ?
N5 C21 C22 133.1(2) . . ?
N5 C21 C26 106.9(2) . . ?
C22 C21 C26 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 N6 132.03(18) . . ?
C21 C26 N6 107.97(18) . . ?
N6 C27 N5 113.0(3) . . ?
N6 C27 H27 123.5 . . ?
N5 C27 H27 123.5 . . ?
N5 C28 C29 112.7(3) . . ?
N5 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N5 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 113.9(3) . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O5 C30 O6 122.8(3) . . ?
O5 C30 C29 117.4(3) . . ?
O6 C30 C29 119.7(3) . . ?
O5 C30 Cd1 63.58(18) . . ?
O6 C30 Cd1 59.29(17) . . ?
C29 C30 Cd1 178.9(3) . . ?
N7 C31 C32 131.3(3) . . ?
N7 C31 C36 106.2(3) . . ?
C32 C31 C36 122.5(3) . . ?
C33 C32 C31 116.7(3) . . ?
C33 C32 H32 121.7 . . ?
C31 C32 H32 121.7 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 122.6(3) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C36 118.5(4) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
N8 C36 C31 108.8(3) . . ?
N8 C36 C35 132.2(3) . . ?
C31 C36 C35 119.0(3) . . ?
N7 C37 N8 111.5(3) . . ?
N7 C37 H37 124.2 . . ?
N8 C37 H37 124.2 . . ?
N7 C38 C39 112.3(3) . 18_656 ?
N7 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 18_656 . ?
N7 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 18_656 . ?
H38A C38 H38B 107.9 . . ?
C38 C39 C40 114.4(3) 17_456 . ?
C38 C39 H39A 108.7 17_456 . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 17_456 . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
O8 C40 O7 122.7(3) . . ?
O8 C40 C39 118.2(3) . . ?
O7 C40 C39 119.1(3) . . ?
O8 C40 Cd1 58.22(17) . . ?
O7 C40 Cd1 64.52(18) . . ?
C39 C40 Cd1 176.4(3) . . ?
N2 Cd1 N4 97.04(10) . . ?
N2 Cd1 O8 137.19(9) . . ?
N4 Cd1 O8 104.97(9) . . ?
N2 Cd1 O6 109.67(9) . . ?
N4 Cd1 O6 86.36(9) . . ?
O8 Cd1 O6 107.98(9) . . ?
N2 Cd1 O5 98.51(10) . . ?
N4 Cd1 O5 141.06(9) . . ?
O8 Cd1 O5 86.96(8) . . ?
O6 Cd1 O5 54.78(8) . . ?
N2 Cd1 O7 85.98(9) . . ?
N4 Cd1 O7 99.15(9) . . ?
O8 Cd1 O7 54.86(8) . . ?
O6 Cd1 O7 162.77(9) . . ?
O5 Cd1 O7 117.35(8) . . ?
N2 Cd1 C30 105.11(10) . . ?
N4 Cd1 C30 113.88(11) . . ?
O8 Cd1 C30 98.89(9) . . ?
O6 Cd1 C30 27.52(10) . . ?
O5 Cd1 C30 27.27(10) . . ?
O7 Cd1 C30 143.02(10) . . ?
N2 Cd1 C40 111.97(11) . . ?
N4 Cd1 C40 104.02(10) . . ?
O8 Cd1 C40 27.26(10) . . ?
O6 Cd1 C40 135.20(10) . . ?
O5 Cd1 C40 102.80(10) . . ?
O7 Cd1 C40 27.61(9) . . ?
C30 Cd1 C40 122.11(11) . . ?
N8 Cd2 N6 111.49(11) . . ?
N8 Cd2 O2 134.67(10) . 18_656 ?
N6 Cd2 O2 91.82(10) . 18_656 ?
N8 Cd2 O3 90.10(10) . . ?
N6 Cd2 O3 137.87(10) . . ?
O2 Cd2 O3 97.84(9) 18_656 . ?
N8 Cd2 O4 107.90(10) . . ?
N6 Cd2 O4 84.28(10) . . ?
O2 Cd2 O4 112.84(9) 18_656 . ?
O3 Cd2 O4 54.17(9) . . ?
N8 Cd2 O1 82.86(10) . . ?
N6 Cd2 O1 107.89(9) . . ?
O2 Cd2 O1 52.51(9) 18_656 . ?
O3 Cd2 O1 110.46(9) . . ?
O4 Cd2 O1 160.00(9) . . ?
N8 Cd2 C20 99.59(11) . . ?
N6 Cd2 C20 110.68(11) . . ?
O2 Cd2 C20 107.90(10) 18_656 . ?
O3 Cd2 C20 27.64(10) . . ?
O4 Cd2 C20 26.55(9) . . ?
O1 Cd2 C20 137.12(10) . . ?
C7 N1 C1 105.9(3) . . ?
C7 N1 C8 123.5(3) . . ?
C1 N1 C8 130.5(3) . . ?
C7 N2 C6 105.7(3) . . ?
C7 N2 Cd1 124.4(2) . . ?
C6 N2 Cd1 129.9(2) . . ?
C17 N3 C11 107.0(3) . . ?
C17 N3 C18 125.2(3) . . ?
C11 N3 C18 127.8(3) . . ?
C17 N4 C16 105.3(3) . . ?
C17 N4 Cd1 125.5(2) . . ?
C16 N4 Cd1 127.6(2) . . ?
C21 N5 C27 106.8(3) . . ?
C21 N5 C28 124.3(3) . . ?
C27 N5 C28 128.6(3) . . ?
C27 N6 C26 105.3(3) . . ?
C27 N6 Cd2 124.9(2) . . ?
C26 N6 Cd2 129.73(19) . . ?
C37 N7 C31 107.8(3) . . ?
C37 N7 C38 125.1(3) . . ?
C31 N7 C38 127.0(3) . . ?
C37 N8 C36 105.7(3) . . ?
C37 N8 Cd2 124.9(2) . . ?
C36 N8 Cd2 129.0(2) . . ?
C10 O1 Cd2 89.3(2) 18_656 . ?
C10 O2 Cd2 98.9(2) . 17_456 ?
C20 O3 Cd2 90.7(2) . . ?
C20 O4 Cd2 91.1(2) . . ?
C30 O5 Cd1 89.1(2) . . ?
C30 O6 Cd1 93.2(2) . . ?
C40 O7 Cd1 87.9(2) . . ?
C40 O8 Cd1 94.5(2) . . ?
H9C O9 H9D 109.5 . . ?
H10C O10 H10D 109.5 . . ?
H11C O11 H11D 109.5 . . ?
H12C O12 H12D 109.5 . . ?
H13C O13 H13D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 178.7(3) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
C1 C2 C3 C4 2.8(5) . . . . ?
C2 C3 C4 C5 -2.7(6) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 N2 -178.3(4) . . . . ?
C4 C5 C6 C1 2.2(5) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
N1 C1 C6 N2 -0.9(4) . . . . ?
C2 C1 C6 N2 178.4(3) . . . . ?
N1 C8 C9 C10 -65.2(4) . . . . ?
C8 C9 C10 O1 -5.1(5) . . . 17_456 ?
C8 C9 C10 O2 174.9(3) . . . . ?
N3 C11 C12 C13 -179.7(4) . . . . ?
C16 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C14 C15 C16 2.5(5) . . . . ?
C14 C15 C16 N4 178.7(4) . . . . ?
C14 C15 C16 C11 -2.2(5) . . . . ?
N3 C11 C16 N4 0.1(4) . . . . ?
C12 C11 C16 N4 -179.8(3) . . . . ?
N3 C11 C16 C15 -179.2(3) . . . . ?
C12 C11 C16 C15 1.0(5) . . . . ?
N3 C18 C19 C20 70.0(4) . . . . ?
C18 C19 C20 O4 -1.3(5) . . . . ?
C18 C19 C20 O3 -177.2(3) . . . . ?
N5 C21 C22 C23 -179.3(3) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C24 C25 C26 N6 179.5(3) . . . . ?
N5 C21 C26 C25 179.5(2) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
N5 C21 C26 N6 -0.1(2) . . . . ?
C22 C21 C26 N6 -179.6(2) . . . . ?
N5 C28 C29 C30 69.2(4) . . . . ?
C28 C29 C30 O5 -178.0(3) . . . . ?
C28 C29 C30 O6 5.4(5) . . . . ?
N7 C31 C32 C33 178.6(3) . . . . ?
C36 C31 C32 C33 -0.5(5) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C34 C35 C36 -2.0(5) . . . . ?
N7 C31 C36 N8 1.2(4) . . . . ?
C32 C31 C36 N8 -179.6(3) . . . . ?
N7 C31 C36 C35 179.5(3) . . . . ?
C32 C31 C36 C35 -1.2(5) . . . . ?
C34 C35 C36 N8 -179.7(4) . . . . ?
C34 C35 C36 C31 2.5(5) . . . . ?
C38 C39 C40 O8 164.8(3) 17_456 . . . ?
C38 C39 C40 O7 -16.4(5) 17_456 . . . ?
O5 C30 Cd1 N2 79.1(2) . . . . ?
O6 C30 Cd1 N2 -103.7(2) . . . . ?
O5 C30 Cd1 N4 -175.9(2) . . . . ?
O6 C30 Cd1 N4 1.3(2) . . . . ?
O5 C30 Cd1 O8 -65.1(2) . . . . ?
O6 C30 Cd1 O8 112.1(2) . . . . ?
O5 C30 Cd1 O6 -177.2(4) . . . . ?
O6 C30 Cd1 O5 177.2(4) . . . . ?
O5 C30 Cd1 O7 -24.6(3) . . . . ?
O6 C30 Cd1 O7 152.57(18) . . . . ?
O5 C30 Cd1 C40 -49.7(3) . . . . ?
O6 C30 Cd1 C40 127.5(2) . . . . ?
O8 C40 Cd1 N2 -160.75(19) . . . . ?
O7 C40 Cd1 N2 20.8(2) . . . . ?
O8 C40 Cd1 N4 95.5(2) . . . . ?
O7 C40 Cd1 N4 -82.9(2) . . . . ?
O7 C40 Cd1 O8 -178.4(3) . . . . ?
O8 C40 Cd1 O6 -3.6(3) . . . . ?
O7 C40 Cd1 O6 177.97(18) . . . . ?
O8 C40 Cd1 O5 -56.0(2) . . . . ?
O7 C40 Cd1 O5 125.6(2) . . . . ?
O8 C40 Cd1 O7 178.4(3) . . . . ?
O8 C40 Cd1 C30 -34.9(3) . . . . ?
O7 C40 Cd1 C30 146.6(2) . . . . ?
O4 C20 Cd2 N8 -111.1(2) . . . . ?
O3 C20 Cd2 N8 71.4(2) . . . . ?
O4 C20 Cd2 N6 6.4(2) . . . . ?
O3 C20 Cd2 N6 -171.1(2) . . . . ?
O4 C20 Cd2 O2 105.4(2) . . . 18_656 ?
O3 C20 Cd2 O2 -72.1(2) . . . 18_656 ?
O4 C20 Cd2 O3 177.5(4) . . . . ?
O3 C20 Cd2 O4 -177.5(4) . . . . ?
O4 C20 Cd2 O1 159.12(19) . . . . ?
O3 C20 Cd2 O1 -18.4(3) . . . . ?
N2 C7 N1 C1 1.9(4) . . . . ?
N2 C7 N1 C8 179.7(3) . . . . ?
C6 C1 N1 C7 -0.6(4) . . . . ?
C2 C1 N1 C7 -179.8(4) . . . . ?
C6 C1 N1 C8 -178.1(3) . . . . ?
C2 C1 N1 C8 2.7(6) . . . . ?
C9 C8 N1 C7 108.3(4) . . . . ?
C9 C8 N1 C1 -74.6(5) . . . . ?
N1 C7 N2 C6 -2.4(4) . . . . ?
N1 C7 N2 Cd1 178.5(2) . . . . ?
C5 C6 N2 C7 -177.5(4) . . . . ?
C1 C6 N2 C7 2.0(4) . . . . ?
C5 C6 N2 Cd1 1.5(6) . . . . ?
C1 C6 N2 Cd1 -179.1(2) . . . . ?
N4 Cd1 N2 C7 86.3(3) . . . . ?
O8 Cd1 N2 C7 -34.8(3) . . . . ?
O6 Cd1 N2 C7 174.9(3) . . . . ?
O5 Cd1 N2 C7 -129.5(3) . . . . ?
O7 Cd1 N2 C7 -12.5(3) . . . . ?
C30 Cd1 N2 C7 -156.6(3) . . . . ?
C40 Cd1 N2 C7 -22.0(3) . . . . ?
N4 Cd1 N2 C6 -92.5(3) . . . . ?
O8 Cd1 N2 C6 146.4(3) . . . . ?
O6 Cd1 N2 C6 -3.9(3) . . . . ?
O5 Cd1 N2 C6 51.7(3) . . . . ?
O7 Cd1 N2 C6 168.8(3) . . . . ?
C30 Cd1 N2 C6 24.6(3) . . . . ?
C40 Cd1 N2 C6 159.3(3) . . . . ?
N4 C17 N3 C11 2.4(4) . . . . ?
N4 C17 N3 C18 -176.2(3) . . . . ?
C12 C11 N3 C17 178.4(4) . . . . ?
C16 C11 N3 C17 -1.4(4) . . . . ?
C12 C11 N3 C18 -3.0(6) . . . . ?
C16 C11 N3 C18 177.1(3) . . . . ?
C19 C18 N3 C17 -108.4(4) . . . . ?
C19 C18 N3 C11 73.3(4) . . . . ?
N3 C17 N4 C16 -2.4(4) . . . . ?
N3 C17 N4 Cd1 -169.1(2) . . . . ?
C15 C16 N4 C17 -179.5(4) . . . . ?
C11 C16 N4 C17 1.3(4) . . . . ?
C15 C16 N4 Cd1 -13.2(6) . . . . ?
C11 C16 N4 Cd1 167.7(2) . . . . ?
N2 Cd1 N4 C17 108.7(3) . . . . ?
O8 Cd1 N4 C17 -108.3(3) . . . . ?
O6 Cd1 N4 C17 -0.7(3) . . . . ?
O5 Cd1 N4 C17 -4.3(4) . . . . ?
O7 Cd1 N4 C17 -164.3(3) . . . . ?
C30 Cd1 N4 C17 -1.3(3) . . . . ?
C40 Cd1 N4 C17 -136.5(3) . . . . ?
N2 Cd1 N4 C16 -55.0(3) . . . . ?
O8 Cd1 N4 C16 87.9(3) . . . . ?
O6 Cd1 N4 C16 -164.4(3) . . . . ?
O5 Cd1 N4 C16 -168.0(2) . . . . ?
O7 Cd1 N4 C16 32.0(3) . . . . ?
C30 Cd1 N4 C16 -165.0(3) . . . . ?
C40 Cd1 N4 C16 59.8(3) . . . . ?
C22 C21 N5 C27 179.8(2) . . . . ?
C26 C21 N5 C27 0.4(3) . . . . ?
C22 C21 N5 C28 5.6(5) . . . . ?
C26 C21 N5 C28 -173.8(3) . . . . ?
N6 C27 N5 C21 -0.6(4) . . . . ?
N6 C27 N5 C28 173.3(3) . . . . ?
C29 C28 N5 C21 73.4(4) . . . . ?
C29 C28 N5 C27 -99.6(4) . . . . ?
N5 C27 N6 C26 0.5(4) . . . . ?
N5 C27 N6 Cd2 179.6(2) . . . . ?
C25 C26 N6 C27 -179.8(2) . . . . ?
C21 C26 N6 C27 -0.2(3) . . . . ?
C25 C26 N6 Cd2 1.2(4) . . . . ?
C21 C26 N6 Cd2 -179.23(18) . . . . ?
N8 Cd2 N6 C27 111.2(3) . . . . ?
O2 Cd2 N6 C27 -108.6(3) 18_656 . . . ?
O3 Cd2 N6 C27 -4.8(4) . . . . ?
O4 Cd2 N6 C27 4.2(3) . . . . ?
O1 Cd2 N6 C27 -159.6(3) . . . . ?
C20 Cd2 N6 C27 1.3(3) . . . . ?
N8 Cd2 N6 C26 -70.0(3) . . . . ?
O2 Cd2 N6 C26 70.3(3) 18_656 . . . ?
O3 Cd2 N6 C26 174.1(2) . . . . ?
O4 Cd2 N6 C26 -177.0(3) . . . . ?
O1 Cd2 N6 C26 19.3(3) . . . . ?
C20 Cd2 N6 C26 -179.8(2) . . . . ?
N8 C37 N7 C31 -0.4(4) . . . . ?
N8 C37 N7 C38 -176.7(3) . . . . ?
C32 C31 N7 C37 -179.6(4) . . . . ?
C36 C31 N7 C37 -0.5(4) . . . . ?
C32 C31 N7 C38 -3.5(6) . . . . ?
C36 C31 N7 C38 175.7(3) . . . . ?
C39 C38 N7 C37 -91.7(4) 18_656 . . . ?
C39 C38 N7 C31 92.8(4) 18_656 . . . ?
N7 C37 N8 C36 1.2(4) . . . . ?
N7 C37 N8 Cd2 173.8(2) . . . . ?
C31 C36 N8 C37 -1.4(4) . . . . ?
C35 C36 N8 C37 -179.4(4) . . . . ?
C31 C36 N8 Cd2 -173.7(2) . . . . ?
C35 C36 N8 Cd2 8.3(6) . . . . ?
N6 Cd2 N8 C37 103.0(3) . . . . ?
O2 Cd2 N8 C37 -12.9(3) 18_656 . . . ?
O3 Cd2 N8 C37 -114.1(3) . . . . ?
O4 Cd2 N8 C37 -166.2(3) . . . . ?
O1 Cd2 N8 C37 -3.5(3) . . . . ?
C20 Cd2 N8 C37 -140.2(3) . . . . ?
N6 Cd2 N8 C36 -86.1(3) . . . . ?
O2 Cd2 N8 C36 158.0(3) 18_656 . . . ?
O3 Cd2 N8 C36 56.8(3) . . . . ?
O4 Cd2 N8 C36 4.7(3) . . . . ?
O1 Cd2 N8 C36 167.4(3) . . . . ?
C20 Cd2 N8 C36 30.7(3) . . . . ?
N8 Cd2 O1 C10 -176.1(2) . . . 18_656 ?
N6 Cd2 O1 C10 73.6(2) . . . 18_656 ?
O2 Cd2 O1 C10 -4.6(2) 18_656 . . 18_656 ?
O3 Cd2 O1 C10 -88.7(2) . . . 18_656 ?
O4 Cd2 O1 C10 -51.9(4) . . . 18_656 ?
C20 Cd2 O1 C10 -79.7(3) . . . 18_656 ?
O1 C10 O2 Cd2 8.4(4) 17_456 . . 17_456 ?
C9 C10 O2 Cd2 -171.6(3) . . . 17_456 ?
O4 C20 O3 Cd2 -2.7(4) . . . . ?
C19 C20 O3 Cd2 173.0(3) . . . . ?
N8 Cd2 O3 C20 -110.8(2) . . . . ?
N6 Cd2 O3 C20 12.4(3) . . . . ?
O2 Cd2 O3 C20 113.9(2) 18_656 . . . ?
O4 Cd2 O3 C20 1.4(2) . . . . ?
O1 Cd2 O3 C20 166.8(2) . . . . ?
O3 C20 O4 Cd2 2.6(4) . . . . ?
C19 C20 O4 Cd2 -172.9(3) . . . . ?
N8 Cd2 O4 C20 75.2(2) . . . . ?
N6 Cd2 O4 C20 -174.0(2) . . . . ?
O2 Cd2 O4 C20 -84.4(2) 18_656 . . . ?
O3 Cd2 O4 C20 -1.4(2) . . . . ?
O1 Cd2 O4 C20 -45.1(4) . . . . ?
O6 C30 O5 Cd1 -2.8(4) . . . . ?
C29 C30 O5 Cd1 -179.3(3) . . . . ?
N2 Cd1 O5 C30 -106.6(2) . . . . ?
N4 Cd1 O5 C30 5.9(3) . . . . ?
O8 Cd1 O5 C30 116.2(2) . . . . ?
O6 Cd1 O5 C30 1.6(2) . . . . ?
O7 Cd1 O5 C30 163.6(2) . . . . ?
C40 Cd1 O5 C30 138.5(2) . . . . ?
O5 C30 O6 Cd1 3.0(4) . . . . ?
C29 C30 O6 Cd1 179.3(3) . . . . ?
N2 Cd1 O6 C30 85.0(2) . . . . ?
N4 Cd1 O6 C30 -178.8(2) . . . . ?
O8 Cd1 O6 C30 -74.3(2) . . . . ?
O5 Cd1 O6 C30 -1.6(2) . . . . ?
O7 Cd1 O6 C30 -69.4(4) . . . . ?
C40 Cd1 O6 C30 -72.5(2) . . . . ?
O8 C40 O7 Cd1 -1.6(4) . . . . ?
C39 C40 O7 Cd1 179.7(3) . . . . ?
N2 Cd1 O7 C40 -160.7(2) . . . . ?
N4 Cd1 O7 C40 102.8(2) . . . . ?
O8 Cd1 O7 C40 0.9(2) . . . . ?
O6 Cd1 O7 C40 -4.8(4) . . . . ?
O5 Cd1 O7 C40 -63.2(2) . . . . ?
C30 Cd1 O7 C40 -50.8(3) . . . . ?
O7 C40 O8 Cd1 1.7(4) . . . . ?
C39 C40 O8 Cd1 -179.6(3) . . . . ?
N2 Cd1 O8 C40 26.7(3) . . . . ?
N4 Cd1 O8 C40 -91.6(2) . . . . ?
O6 Cd1 O8 C40 177.3(2) . . . . ?
O5 Cd1 O8 C40 126.0(2) . . . . ?
O7 Cd1 O8 C40 -0.9(2) . . . . ?
C30 Cd1 O8 C40 150.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.107
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1406665'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 Cl2 Hg N2 O2'
_chemical_formula_sum            'C10 H10 Cl2 Hg N2 O2'
_chemical_formula_weight         461.69

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'
Hg Hg -2.3894 9.2266 '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'

_cell_symmetry_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   14.897(8)
_cell_length_b                   10.377(6)
_cell_length_c                   8.216(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.647(8)
_cell_angle_gamma                90.00
_cell_volume                     1270.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6993
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    12.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_T_max  0.146
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13644
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2496
_reflns_number_gt                2232
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.7000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2496
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 1.05133(3) 0.2500 0.04188(10) Uani 1 2 d S . .
Hg2 Hg 0.5000 1.5000 0.0000 0.05242(11) Uani 1 2 d S . .
Cl1 Cl 0.51011(8) 1.21276(11) 0.00717(12) 0.0437(3) Uani 1 1 d . . .
Cl2 Cl 0.62208(8) 1.51407(12) 0.18093(16) 0.0512(3) Uani 1 1 d . . .
O1 O 0.0345(2) 0.6301(4) 0.0854(5) 0.0675(12) Uani 1 1 d . . .
O2 O 0.1140(3) 0.5151(4) -0.0856(6) 0.0662(12) Uani 1 1 d . . .
H2C H 0.0628 0.5044 -0.1302 0.099 Uiso 1 1 d R . .
N1 N 0.2437(2) 0.8619(3) 0.2226(4) 0.0355(8) Uani 1 1 d . . .
N2 N 0.3613(2) 0.9899(3) 0.2402(4) 0.0321(7) Uani 1 1 d . . .
C1 C 0.2128(3) 0.9837(5) 0.1864(5) 0.0376(10) Uani 1 1 d . . .
C2 C 0.1273(4) 1.0303(6) 0.1473(7) 0.0545(14) Uani 1 1 d . . .
H2 H 0.0776 0.9764 0.1399 0.065 Uiso 1 1 calc R . .
C3 C 0.1212(4) 1.1603(7) 0.1206(6) 0.0634(16) Uani 1 1 d . . .
H3 H 0.0654 1.1952 0.0941 0.076 Uiso 1 1 calc R . .
C4 C 0.1947(4) 1.2425(6) 0.1312(6) 0.0579(14) Uani 1 1 d . . .
H4 H 0.1868 1.3301 0.1118 0.069 Uiso 1 1 calc R . .
C5 C 0.2797(3) 1.1967(5) 0.1702(5) 0.0425(10) Uani 1 1 d . . .
H5 H 0.3292 1.2511 0.1775 0.051 Uiso 1 1 calc R . .
C6 C 0.2869(3) 1.0652(4) 0.1977(5) 0.0313(8) Uani 1 1 d . . .
C7 C 0.3330(3) 0.8708(4) 0.2525(5) 0.0348(9) Uani 1 1 d . . .
H7 H 0.3697 0.8011 0.2784 0.042 Uiso 1 1 calc R . .
C8 C 0.1915(3) 0.7436(5) 0.2159(5) 0.0434(10) Uani 1 1 d . . .
H8A H 0.1323 0.7640 0.2565 0.052 Uiso 1 1 d R . .
H8B H 0.2173 0.6768 0.2845 0.052 Uiso 1 1 d R . .
C9 C 0.1853(3) 0.6925(5) 0.0422(6) 0.0494(12) Uani 1 1 d . . .
H9A H 0.1825 0.7646 -0.0329 0.059 Uiso 1 1 calc R . .
H9B H 0.2390 0.6433 0.0185 0.059 Uiso 1 1 calc R . .
C10 C 0.1043(3) 0.6085(4) 0.0164(5) 0.0377(9) 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
Hg1 N2 2.163(3) 2_655 ?
Hg1 N2 2.163(3) . ?
Hg1 Cl1 2.6108(15) 2_655 ?
Hg1 Cl1 2.6108(15) . ?
Hg2 Cl2 2.3404(15) . ?
Hg2 Cl2 2.3404(15) 3_685 ?
Hg2 Cl1 2.985(2) . ?
Hg2 Cl1 2.985(2) 3_685 ?
O1 C10 1.211(5) . ?
O2 C10 1.291(6) . ?
O2 H2C 0.8497 . ?
N1 C7 1.353(5) . ?
N1 C1 1.376(6) . ?
N1 C8 1.453(6) . ?
N2 C7 1.309(6) . ?
N2 C6 1.397(5) . ?
C1 C6 1.393(6) . ?
C1 C2 1.397(7) . ?
C2 C3 1.370(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(7) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.525(6) . ?
C8 H8A 0.9698 . ?
C8 H8B 0.9700 . ?
C9 C10 1.501(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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
N2 Hg1 N2 145.71(18) 2_655 . ?
N2 Hg1 Cl1 102.95(10) 2_655 2_655 ?
N2 Hg1 Cl1 98.87(10) . 2_655 ?
N2 Hg1 Cl1 98.87(10) 2_655 . ?
N2 Hg1 Cl1 102.95(10) . . ?
Cl1 Hg1 Cl1 100.17(7) 2_655 . ?
Cl2 Hg2 Cl2 180.0 . 3_685 ?
Cl2 Hg2 Cl1 90.64(4) . . ?
Cl2 Hg2 Cl1 89.36(4) 3_685 . ?
Cl2 Hg2 Cl1 89.36(4) . 3_685 ?
Cl2 Hg2 Cl1 90.64(4) 3_685 3_685 ?
Cl1 Hg2 Cl1 180.0 . 3_685 ?
Hg1 Cl1 Hg2 130.73(5) . . ?
C10 O2 H2C 105.8 . . ?
C7 N1 C1 107.5(3) . . ?
C7 N1 C8 126.1(4) . . ?
C1 N1 C8 126.2(4) . . ?
C7 N2 C6 107.0(3) . . ?
C7 N2 Hg1 125.7(3) . . ?
C6 N2 Hg1 126.8(3) . . ?
N1 C1 C6 106.3(3) . . ?
N1 C1 C2 132.0(5) . . ?
C6 C1 C2 121.7(5) . . ?
C3 C2 C1 115.9(6) . . ?
C3 C2 H2 122.1 . . ?
C1 C2 H2 122.1 . . ?
C2 C3 C4 122.9(5) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 116.4(5) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C5 C6 C1 121.8(4) . . ?
C5 C6 N2 130.6(4) . . ?
C1 C6 N2 107.6(4) . . ?
N2 C7 N1 111.6(4) . . ?
N2 C7 H7 124.2 . . ?
N1 C7 H7 124.2 . . ?
N1 C8 C9 110.9(4) . . ?
N1 C8 H8A 106.9 . . ?
C9 C8 H8A 110.6 . . ?
N1 C8 H8B 111.9 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 112.0(4) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O1 C10 O2 123.1(4) . . ?
O1 C10 C9 121.3(4) . . ?
O2 C10 C9 115.6(4) . . ?

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
N2 Hg1 Cl1 Hg2 -108.89(11) 2_655 . . . ?
N2 Hg1 Cl1 Hg2 97.74(11) . . . . ?
Cl1 Hg1 Cl1 Hg2 -3.91(3) 2_655 . . . ?
Cl2 Hg2 Cl1 Hg1 58.01(7) . . . . ?
Cl2 Hg2 Cl1 Hg1 -121.99(7) 3_685 . . . ?
N2 Hg1 N2 C7 6.3(3) 2_655 . . . ?
Cl1 Hg1 N2 C7 -122.8(3) 2_655 . . . ?
Cl1 Hg1 N2 C7 134.5(3) . . . . ?
N2 Hg1 N2 C6 -164.1(3) 2_655 . . . ?
Cl1 Hg1 N2 C6 66.7(3) 2_655 . . . ?
Cl1 Hg1 N2 C6 -35.9(3) . . . . ?
C7 N1 C1 C6 -0.7(4) . . . . ?
C8 N1 C1 C6 -175.7(4) . . . . ?
C7 N1 C1 C2 -179.6(5) . . . . ?
C8 N1 C1 C2 5.4(8) . . . . ?
N1 C1 C2 C3 179.0(5) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C4 C5 C6 N2 -179.3(4) . . . . ?
N1 C1 C6 C5 -179.3(4) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
N1 C1 C6 N2 0.2(4) . . . . ?
C2 C1 C6 N2 179.3(4) . . . . ?
C7 N2 C6 C5 179.8(4) . . . . ?
Hg1 N2 C6 C5 -8.4(6) . . . . ?
C7 N2 C6 C1 0.3(4) . . . . ?
Hg1 N2 C6 C1 172.2(3) . . . . ?
C6 N2 C7 N1 -0.8(5) . . . . ?
Hg1 N2 C7 N1 -172.8(3) . . . . ?
C1 N1 C7 N2 0.9(5) . . . . ?
C8 N1 C7 N2 175.9(4) . . . . ?
C7 N1 C8 C9 -92.5(5) . . . . ?
C1 N1 C8 C9 81.6(5) . . . . ?
N1 C8 C9 C10 -155.9(4) . . . . ?
C8 C9 C10 O1 34.4(7) . . . . ?
C8 C9 C10 O2 -147.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.217
