# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 Hg2 N10 O9'
_chemical_formula_weight         1181.98

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

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


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

_cell_length_a                   11.7067(2)
_cell_length_b                   15.4042(4)
_cell_length_c                   22.2277(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.038(3)
_cell_angle_gamma                90
_cell_volume                     4007.72(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13517
_cell_measurement_theta_min      3.0457
_cell_measurement_theta_max      28.7975

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    7.720
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(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  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            29033
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.051
_diffrn_reflns_theta_max         24.997
_reflns_number_total             7030
_reflns_number_gt                6428
_reflns_threshold_expression     'I > 2σ(I)'



_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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     
'w=1/[σ²(Fo²)+(0.0286P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7030
_refine_ls_number_parameters     523
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.14045(2) 0.90060(2) 0.74521(2) 0.01534(7) Uani 1 1 d . . . . .
Hg2 Hg 0.10171(2) 1.10737(2) 0.70313(2) 0.01401(7) Uani 1 1 d . . . . .
O1 O 0.4560(3) 1.0114(2) 0.80616(12) 0.0250(7) Uani 1 1 d . . . . .
O2 O 0.0897(3) 1.1338(2) 0.89429(13) 0.0218(7) Uani 1 1 d . . . . .
O3 O -0.1950(3) 0.90315(17) 0.66872(14) 0.0211(7) Uani 1 1 d . . . . .
O4 O 0.1729(3) 1.0139(2) 0.52684(12) 0.0244(7) Uani 1 1 d . . . . .
N1 N -0.0263(3) 1.0125(2) 0.77459(15) 0.0156(8) Uani 1 1 d . . . . .
N2 N -0.0035(3) 0.8835(2) 0.68734(16) 0.0169(8) Uani 1 1 d . . . . .
N3 N 0.1975(3) 0.7933(2) 0.66548(17) 0.0225(9) Uani 1 1 d . . . . .
N4 N 0.1351(3) 1.1420(2) 0.79446(15) 0.0141(8) Uani 1 1 d . . . . .
N5 N 0.2556(3) 1.2193(2) 0.70168(16) 0.0206(9) Uani 1 1 d . . . . .
N6 N 0.2808(3) 1.0047(2) 0.67695(14) 0.0163(8) Uani 1 1 d . . . . .
N7 N 0.0912(3) 1.0672(2) 0.61194(15) 0.0155(8) Uani 1 1 d . . . . .
N8 N -0.0955(3) 1.1400(2) 0.66809(16) 0.0200(9) Uani 1 1 d . . . . .
N9 N 0.0955(3) 0.8624(2) 0.85123(16) 0.0193(8) Uani 1 1 d . . . . .
N10 N 0.2812(3) 0.9449(2) 0.79811(15) 0.0175(8) Uani 1 1 d . . . . .
C1 C -0.0316(4) 1.0615(3) 0.82428(18) 0.0135(9) Uani 1 1 d . . . . .
C2 C -0.1278(4) 1.0622(3) 0.8601(2) 0.0202(10) Uani 1 1 d . . . . .
H2 H -0.1286 1.0950 0.8963 0.024 Uiso 1 1 calc R U . . .
C3 C -0.2222(4) 1.0141(3) 0.8421(2) 0.0253(11) Uani 1 1 d . . . . .
H3 H -0.2897 1.0149 0.8653 0.030 Uiso 1 1 calc R U . . .
C4 C -0.2174(4) 0.9646(3) 0.7899(2) 0.0199(10) Uani 1 1 d . . . . .
H4 H -0.2816 0.9316 0.7766 0.024 Uiso 1 1 calc R U . . .
C5 C -0.1176(4) 0.9642(3) 0.75761(18) 0.0133(9) Uani 1 1 d . . . . .
C6 C -0.1068(4) 0.9133(3) 0.70053(19) 0.0159(10) Uani 1 1 d . . . . .
C7 C 0.0087(4) 0.8414(3) 0.62932(18) 0.0179(10) Uani 1 1 d . . . . .
H7A H -0.0089 0.8843 0.5973 0.021 Uiso 1 1 calc R U . . .
H7B H -0.0486 0.7943 0.6259 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1256(4) 0.8035(3) 0.61834(19) 0.0168(10) Uani 1 1 d . . . . .
C9 C 0.1565(4) 0.7782(3) 0.5608(2) 0.0251(11) Uani 1 1 d . . . . .
H9 H 0.1043 0.7857 0.5280 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2620(4) 0.7425(3) 0.5511(2) 0.0299(12) Uani 1 1 d . . . . .
H10 H 0.2832 0.7246 0.5120 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3375(4) 0.7331(3) 0.6002(2) 0.0284(12) Uani 1 1 d . . . . .
H11 H 0.4119 0.7098 0.5953 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3003(4) 0.7586(3) 0.6553(2) 0.0258(11) Uani 1 1 d . . . . .
H12 H 0.3509 0.7513 0.6888 0.031 Uiso 1 1 calc R U . . .
C13 C 0.0720(4) 1.1161(3) 0.8398(2) 0.0161(10) Uani 1 1 d . . . . .
C14 C 0.2380(4) 1.1912(3) 0.81033(19) 0.0164(9) Uani 1 1 d . . . . .
H14A H 0.2905 1.1530 0.8336 0.020 Uiso 1 1 calc R U . . .
H14B H 0.2165 1.2400 0.8368 0.020 Uiso 1 1 calc R U . . .
C15 C 0.3012(4) 1.2273(3) 0.75698(19) 0.0156(9) Uani 1 1 d . . . . .
C16 C 0.4054(4) 1.2681(3) 0.7669(2) 0.0201(10) Uani 1 1 d . . . . .
H16 H 0.4355 1.2745 0.8066 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4653(4) 1.2997(3) 0.7183(2) 0.0237(11) Uani 1 1 d . . . . .
H17 H 0.5367 1.3279 0.7243 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4197(4) 1.2895(3) 0.6608(2) 0.0251(11) Uani 1 1 d . . . . .
H18 H 0.4594 1.3096 0.6266 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3156(4) 1.2495(3) 0.6548(2) 0.0262(11) Uani 1 1 d . . . . .
H19 H 0.2839 1.2425 0.6154 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3795(4) 0.9894(3) 0.70786(18) 0.0158(9) Uani 1 1 d . . . . .
C21 C 0.4825(4) 0.9792(3) 0.67992(19) 0.0232(11) Uani 1 1 d . . . . .
H21 H 0.5512 0.9730 0.7029 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4843(4) 0.9781(3) 0.6175(2) 0.0283(12) Uani 1 1 d . . . . .
H22 H 0.5536 0.9678 0.5971 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3837(4) 0.9923(3) 0.5855(2) 0.0238(11) Uani 1 1 d . . . . .
H23 H 0.3827 0.9909 0.5428 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2852(4) 1.0085(3) 0.61613(18) 0.0164(9) Uani 1 1 d . . . . .
C25 C 0.1760(4) 1.0304(3) 0.58233(19) 0.0163(10) Uani 1 1 d . . . . .
C26 C -0.0095(4) 1.0882(3) 0.5751(2) 0.0205(10) Uani 1 1 d . . . . .
H26A H -0.0312 1.0364 0.5511 0.025 Uiso 1 1 calc R U . . .
H26B H 0.0107 1.1349 0.5466 0.025 Uiso 1 1 calc R U . . .
C27 C -0.1114(4) 1.1170(3) 0.6103(2) 0.0167(10) Uani 1 1 d . . . . .
C28 C -0.2188(4) 1.1205(3) 0.5828(2) 0.0235(11) Uani 1 1 d . . . . .
H28 H -0.2286 1.1051 0.5416 0.028 Uiso 1 1 calc R U . . .
C29 C -0.3116(4) 1.1468(3) 0.6162(2) 0.0284(12) Uani 1 1 d . . . . .
H29 H -0.3856 1.1499 0.5981 0.034 Uiso 1 1 calc R U . . .
C30 C -0.2951(4) 1.1684(3) 0.6761(2) 0.0305(12) Uani 1 1 d . . . . .
H30 H -0.3575 1.1857 0.7000 0.037 Uiso 1 1 calc R U . . .
C31 C -0.1868(4) 1.1644(3) 0.7000(2) 0.0253(11) Uani 1 1 d . . . . .
H31 H -0.1754 1.1795 0.7411 0.030 Uiso 1 1 calc R U . . .
C32 C -0.0036(4) 0.8329(3) 0.8727(2) 0.0230(11) Uani 1 1 d . . . . .
H32 H -0.0530 0.8018 0.8461 0.028 Uiso 1 1 calc R U . . .
C33 C -0.0376(4) 0.8450(3) 0.9308(2) 0.0270(11) Uani 1 1 d . . . . .
H33 H -0.1082 0.8226 0.9444 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0361(5) 0.8919(3) 0.9691(2) 0.0334(13) Uani 1 1 d . . . . .
H34 H 0.0160 0.9018 1.0097 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1377(4) 0.9236(3) 0.9478(2) 0.0283(11) Uani 1 1 d . . . . .
H35 H 0.1880 0.9561 0.9732 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1649(4) 0.9067(3) 0.8883(2) 0.0178(10) Uani 1 1 d . . . . .
C37 C 0.2763(4) 0.9401(3) 0.86427(19) 0.0238(11) Uani 1 1 d . . . . .
H37A H 0.2904 0.9988 0.8810 0.029 Uiso 1 1 calc R U . . .
H37B H 0.3388 0.9020 0.8790 0.029 Uiso 1 1 calc R U . . .
C38 C 0.3724(4) 0.9835(3) 0.77615(18) 0.0173(10) Uani 1 1 d . . . . .
O111 O 0.53917(19) 0.63465(14) 0.49293(11) 0.0473(10) Uani 1 1 d G . . . .
H111 H 0.5120 0.6048 0.5226 0.071 Uiso 1 1 d G U . . .
H222 H 0.6090 0.6503 0.5016 0.071 Uiso 1 1 d G U . . .
O222 O -0.4607(2) 1.0174(2) 0.92332(12) 0.0378(9) Uani 1 1 d G . . . .
H333 H -0.4898 0.9628 0.9412 0.057 Uiso 1 1 d G U . . .
H444 H -0.4764 1.0180 0.8849 0.057 Uiso 1 1 d G U . . .
O333 O 0.75105(17) 0.70206(13) 0.52411(8) 0.0374(9) Uani 1 1 d G . . . .
H555 H 0.7466 0.7566 0.5340 0.056 Uiso 1 1 d G U . . .
H666 H 0.7911 0.6743 0.5513 0.056 Uiso 1 1 d G U . . .
O444 O 0.72360(17) 0.87759(13) 0.55344(11) 0.0313(8) Uani 1 1 d G . . . .
H777 H 0.7746 0.8941 0.5279 0.047 Uiso 1 1 d G U . . .
H888 H 0.7475 0.8893 0.5898 0.047 Uiso 1 1 d G U . . .
O555 O 0.51410(17) 0.82598(15) 0.48805(7) 0.0903(18) Uani 1 1 d G . . . .
H999 H 0.5191 0.7699 0.4923 0.135 Uiso 1 1 d G U . . .
H110 H 0.5555 0.8513 0.5158 0.135 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N2 2.118(4) . ?
Hg1 N10 2.120(4) . ?
Hg1 N9 2.494(3) . ?
Hg1 N3 2.522(4) . ?
Hg1 N1 2.694(4) . ?
Hg1 Hg2 3.3481(2) . ?
Hg2 N7 2.121(3) . ?
Hg2 N4 2.128(3) . ?
Hg2 N8 2.475(4) . ?
Hg2 N5 2.495(4) . ?
Hg2 N1 2.644(3) . ?
Hg2 N6 2.698(4) . ?
O1 C38 1.250(5) . ?
O2 C13 1.254(5) . ?
O3 C6 1.250(5) . ?
O4 C25 1.259(5) . ?
N1 C1 1.340(5) . ?
N1 C5 1.350(5) . ?
N2 C6 1.331(6) . ?
N2 C7 1.453(5) . ?
N3 C12 1.340(6) . ?
N3 C8 1.341(5) . ?
N4 C13 1.323(6) . ?
N4 C14 1.460(5) . ?
N5 C15 1.337(5) . ?
N5 C19 1.351(6) . ?
N6 C20 1.355(5) . ?
N6 C24 1.355(5) . ?
N7 C25 1.328(5) . ?
N7 C26 1.459(5) . ?
N8 C27 1.342(5) . ?
N8 C31 1.346(6) . ?
N9 C36 1.334(6) . ?
N9 C32 1.341(6) . ?
N10 C38 1.323(5) . ?
N10 C37 1.475(5) . ?
C1 C2 1.391(6) . ?
C1 C13 1.511(6) . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.499(6) . ?
C7 C8 1.512(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.391(6) . ?
C9 C10 1.372(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.515(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.387(6) . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.376(6) . ?
C20 C38 1.524(6) . ?
C21 C22 1.389(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.509(6) . ?
C26 C27 1.505(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.389(7) . ?
C28 C29 1.387(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.370(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.509(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O111 H111 0.8700 . ?
O111 H222 0.8700 . ?
O222 H333 0.9930 . ?
O222 H444 0.8699 . ?
O333 H555 0.8700 . ?
O333 H666 0.8700 . ?
O444 H777 0.8701 . ?
O444 H888 0.8699 . ?
O555 H999 0.8700 . ?
O555 H110 0.8700 . ?

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 N10 168.19(13) . . ?
N2 Hg1 N9 111.43(13) . . ?
N10 Hg1 N9 74.16(13) . . ?
N2 Hg1 N3 73.14(13) . . ?
N10 Hg1 N3 112.83(13) . . ?
N9 Hg1 N3 124.90(12) . . ?
N2 Hg1 N1 69.77(12) . . ?
N10 Hg1 N1 102.63(12) . . ?
N9 Hg1 N1 75.88(11) . . ?
N3 Hg1 N1 142.37(11) . . ?
N2 Hg1 Hg2 81.14(9) . . ?
N10 Hg1 Hg2 87.04(9) . . ?
N9 Hg1 Hg2 117.31(8) . . ?
N3 Hg1 Hg2 117.60(9) . . ?
N1 Hg1 Hg2 50.49(7) . . ?
N7 Hg2 N4 172.40(14) . . ?
N7 Hg2 N8 73.80(13) . . ?
N4 Hg2 N8 113.80(13) . . ?
N7 Hg2 N5 102.64(13) . . ?
N4 Hg2 N5 73.66(13) . . ?
N8 Hg2 N5 121.68(12) . . ?
N7 Hg2 N1 112.91(12) . . ?
N4 Hg2 N1 70.24(12) . . ?
N8 Hg2 N1 76.43(11) . . ?
N5 Hg2 N1 143.82(11) . . ?
N7 Hg2 N6 69.79(12) . . ?
N4 Hg2 N6 102.85(12) . . ?
N8 Hg2 N6 140.84(11) . . ?
N5 Hg2 N6 80.70(12) . . ?
N1 Hg2 N6 104.89(11) . . ?
N7 Hg2 Hg1 89.69(9) . . ?
N4 Hg2 Hg1 87.15(9) . . ?
N8 Hg2 Hg1 113.71(8) . . ?
N5 Hg2 Hg1 124.55(9) . . ?
N1 Hg2 Hg1 51.83(8) . . ?
N6 Hg2 Hg1 53.19(7) . . ?
C1 N1 C5 119.6(4) . . ?
C1 N1 Hg2 102.6(2) . . ?
C5 N1 Hg2 126.2(3) . . ?
C1 N1 Hg1 127.2(3) . . ?
C5 N1 Hg1 98.8(3) . . ?
Hg2 N1 Hg1 77.68(10) . . ?
C6 N2 C7 117.0(4) . . ?
C6 N2 Hg1 122.7(3) . . ?
C7 N2 Hg1 120.3(3) . . ?
C12 N3 C8 117.9(4) . . ?
C12 N3 Hg1 129.1(3) . . ?
C8 N3 Hg1 107.6(3) . . ?
C13 N4 C14 116.2(4) . . ?
C13 N4 Hg2 123.8(3) . . ?
C14 N4 Hg2 119.8(3) . . ?
C15 N5 C19 118.3(4) . . ?
C15 N5 Hg2 109.1(3) . . ?
C19 N5 Hg2 129.3(3) . . ?
C20 N6 C24 117.8(4) . . ?
C20 N6 Hg2 130.7(3) . . ?
C24 N6 Hg2 103.5(3) . . ?
C25 N7 C26 114.9(3) . . ?
C25 N7 Hg2 124.6(3) . . ?
C26 N7 Hg2 120.2(3) . . ?
C27 N8 C31 118.7(4) . . ?
C27 N8 Hg2 111.1(3) . . ?
C31 N8 Hg2 129.4(3) . . ?
C36 N9 C32 118.3(4) . . ?
C36 N9 Hg1 109.0(3) . . ?
C32 N9 Hg1 127.9(3) . . ?
C38 N10 C37 115.9(4) . . ?
C38 N10 Hg1 124.4(3) . . ?
C37 N10 Hg1 119.6(3) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 C13 117.0(4) . . ?
C2 C1 C13 121.3(4) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 116.6(4) . . ?
C4 C5 C6 121.7(4) . . ?
O3 C6 N2 125.2(4) . . ?
O3 C6 C5 117.6(4) . . ?
N2 C6 C5 117.2(4) . . ?
N2 C7 C8 114.8(4) . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
N3 C8 C9 121.0(4) . . ?
N3 C8 C7 118.4(4) . . ?
C9 C8 C7 120.5(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 117.5(5) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
N3 C12 C11 124.7(5) . . ?
N3 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
O2 C13 N4 125.9(4) . . ?
O2 C13 C1 117.4(4) . . ?
N4 C13 C1 116.8(4) . . ?
N4 C14 C15 114.4(3) . . ?
N4 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
N4 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N5 C15 C16 121.5(4) . . ?
N5 C15 C14 119.6(4) . . ?
C16 C15 C14 118.9(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
N5 C19 C18 123.6(4) . . ?
N5 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N6 C20 C21 122.6(4) . . ?
N6 C20 C38 117.0(4) . . ?
C21 C20 C38 120.5(4) . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N6 C24 C23 122.3(4) . . ?
N6 C24 C25 117.3(4) . . ?
C23 C24 C25 120.4(4) . . ?
O4 C25 N7 124.3(4) . . ?
O4 C25 C24 116.8(4) . . ?
N7 C25 C24 118.9(4) . . ?
N7 C26 C27 114.5(4) . . ?
N7 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
N7 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
N8 C27 C28 121.3(4) . . ?
N8 C27 C26 118.5(4) . . ?
C28 C27 C26 120.2(4) . . ?
C29 C28 C27 119.1(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 118.4(5) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
N8 C31 C30 123.1(4) . . ?
N8 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
N9 C32 C33 123.9(4) . . ?
N9 C32 H32 118.0 . . ?
C33 C32 H32 118.0 . . ?
C32 C33 C34 117.1(5) . . ?
C32 C33 H33 121.5 . . ?
C34 C33 H33 121.5 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 118.3(5) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
N9 C36 C35 122.4(5) . . ?
N9 C36 C37 118.5(4) . . ?
C35 C36 C37 119.1(4) . . ?
N10 C37 C36 114.8(4) . . ?
N10 C37 H37A 108.6 . . ?
C36 C37 H37A 108.6 . . ?
N10 C37 H37B 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
O1 C38 N10 125.9(4) . . ?
O1 C38 C20 117.0(4) . . ?
N10 C38 C20 116.9(4) . . ?
H111 O111 H222 109.5 . . ?
H333 O222 H444 109.5 . . ?
H555 O333 H666 109.5 . . ?
H777 O444 H888 109.5 . . ?
H999 O555 H110 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
C5 N1 C1 C2 1.9(6) . . . . ?
Hg2 N1 C1 C2 147.3(4) . . . . ?
Hg1 N1 C1 C2 -128.7(4) . . . . ?
C5 N1 C1 C13 -178.2(4) . . . . ?
Hg2 N1 C1 C13 -32.8(4) . . . . ?
Hg1 N1 C1 C13 51.2(5) . . . . ?
N1 C1 C2 C3 -3.2(7) . . . . ?
C13 C1 C2 C3 177.0(4) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C1 N1 C5 C4 0.7(6) . . . . ?
Hg2 N1 C5 C4 -135.9(3) . . . . ?
Hg1 N1 C5 C4 143.0(4) . . . . ?
C1 N1 C5 C6 178.1(3) . . . . ?
Hg2 N1 C5 C6 41.5(5) . . . . ?
Hg1 N1 C5 C6 -39.6(4) . . . . ?
C3 C4 C5 N1 -2.0(6) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C7 N2 C6 O3 4.6(6) . . . . ?
Hg1 N2 C6 O3 -178.2(3) . . . . ?
C7 N2 C6 C5 -174.3(3) . . . . ?
Hg1 N2 C6 C5 2.9(5) . . . . ?
N1 C5 C6 O3 -146.4(4) . . . . ?
C4 C5 C6 O3 30.9(6) . . . . ?
N1 C5 C6 N2 32.6(5) . . . . ?
C4 C5 C6 N2 -150.1(4) . . . . ?
C6 N2 C7 C8 -176.0(4) . . . . ?
Hg1 N2 C7 C8 6.7(5) . . . . ?
C12 N3 C8 C9 0.5(6) . . . . ?
Hg1 N3 C8 C9 156.7(3) . . . . ?
C12 N3 C8 C7 179.2(4) . . . . ?
Hg1 N3 C8 C7 -24.6(4) . . . . ?
N2 C7 C8 N3 15.1(6) . . . . ?
N2 C7 C8 C9 -166.2(4) . . . . ?
N3 C8 C9 C10 -0.3(7) . . . . ?
C7 C8 C9 C10 -178.9(4) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C8 N3 C12 C11 0.2(7) . . . . ?
Hg1 N3 C12 C11 -150.1(4) . . . . ?
C10 C11 C12 N3 -1.2(7) . . . . ?
C14 N4 C13 O2 3.8(6) . . . . ?
Hg2 N4 C13 O2 178.8(3) . . . . ?
C14 N4 C13 C1 -177.2(3) . . . . ?
Hg2 N4 C13 C1 -2.2(5) . . . . ?
N1 C1 C13 O2 -152.2(4) . . . . ?
C2 C1 C13 O2 27.7(6) . . . . ?
N1 C1 C13 N4 28.7(5) . . . . ?
C2 C1 C13 N4 -151.4(4) . . . . ?
C13 N4 C14 C15 -174.1(4) . . . . ?
Hg2 N4 C14 C15 10.8(5) . . . . ?
C19 N5 C15 C16 2.4(6) . . . . ?
Hg2 N5 C15 C16 163.9(3) . . . . ?
C19 N5 C15 C14 -177.8(4) . . . . ?
Hg2 N5 C15 C14 -16.2(4) . . . . ?
N4 C14 C15 N5 6.0(6) . . . . ?
N4 C14 C15 C16 -174.2(4) . . . . ?
N5 C15 C16 C17 -1.6(7) . . . . ?
C14 C15 C16 C17 178.5(4) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C15 N5 C19 C18 -1.5(7) . . . . ?
Hg2 N5 C19 C18 -158.7(4) . . . . ?
C17 C18 C19 N5 -0.2(7) . . . . ?
C24 N6 C20 C21 1.1(6) . . . . ?
Hg2 N6 C20 C21 -142.1(4) . . . . ?
C24 N6 C20 C38 -178.8(4) . . . . ?
Hg2 N6 C20 C38 38.0(5) . . . . ?
N6 C20 C21 C22 -4.9(7) . . . . ?
C38 C20 C21 C22 175.0(4) . . . . ?
C20 C21 C22 C23 3.7(7) . . . . ?
C21 C22 C23 C24 1.0(7) . . . . ?
C20 N6 C24 C23 4.0(6) . . . . ?
Hg2 N6 C24 C23 156.2(4) . . . . ?
C20 N6 C24 C25 -176.7(4) . . . . ?
Hg2 N6 C24 C25 -24.6(4) . . . . ?
C22 C23 C24 N6 -5.1(7) . . . . ?
C22 C23 C24 C25 175.7(4) . . . . ?
C26 N7 C25 O4 0.0(6) . . . . ?
Hg2 N7 C25 O4 -173.2(3) . . . . ?
C26 N7 C25 C24 178.3(4) . . . . ?
Hg2 N7 C25 C24 5.1(5) . . . . ?
N6 C24 C25 O4 -163.6(4) . . . . ?
C23 C24 C25 O4 15.7(6) . . . . ?
N6 C24 C25 N7 18.0(6) . . . . ?
C23 C24 C25 N7 -162.7(4) . . . . ?
C25 N7 C26 C27 171.1(4) . . . . ?
Hg2 N7 C26 C27 -15.4(5) . . . . ?
C31 N8 C27 C28 2.0(6) . . . . ?
Hg2 N8 C27 C28 173.0(3) . . . . ?
C31 N8 C27 C26 -178.9(4) . . . . ?
Hg2 N8 C27 C26 -7.9(5) . . . . ?
N7 C26 C27 N8 15.0(6) . . . . ?
N7 C26 C27 C28 -165.8(4) . . . . ?
N8 C27 C28 C29 -1.3(7) . . . . ?
C26 C27 C28 C29 179.7(4) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 C31 1.1(7) . . . . ?
C27 N8 C31 C30 -1.2(7) . . . . ?
Hg2 N8 C31 C30 -170.3(3) . . . . ?
C29 C30 C31 N8 -0.3(7) . . . . ?
C36 N9 C32 C33 -0.5(7) . . . . ?
Hg1 N9 C32 C33 -153.2(4) . . . . ?
N9 C32 C33 C34 0.7(7) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C33 C34 C35 C36 -0.9(8) . . . . ?
C32 N9 C36 C35 -0.4(7) . . . . ?
Hg1 N9 C36 C35 157.2(4) . . . . ?
C32 N9 C36 C37 -179.8(4) . . . . ?
Hg1 N9 C36 C37 -22.3(5) . . . . ?
C34 C35 C36 N9 1.0(7) . . . . ?
C34 C35 C36 C37 -179.5(4) . . . . ?
C38 N10 C37 C36 172.3(4) . . . . ?
Hg1 N10 C37 C36 -2.8(5) . . . . ?
N9 C36 C37 N10 18.7(6) . . . . ?
C35 C36 C37 N10 -160.8(4) . . . . ?
C37 N10 C38 O1 4.2(7) . . . . ?
Hg1 N10 C38 O1 179.0(3) . . . . ?
C37 N10 C38 C20 -180.0(3) . . . . ?
Hg1 N10 C38 C20 -5.1(5) . . . . ?
N6 C20 C38 O1 -145.9(4) . . . . ?
C21 C20 C38 O1 34.2(6) . . . . ?
N6 C20 C38 N10 37.9(6) . . . . ?
C21 C20 C38 N10 -142.0(4) . . . . ?

_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.751
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.152

_database_code_depnum_ccdc_archive 'CCDC 1006217'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H80 Cd3 Cl6 N20 O14'
_chemical_formula_weight         2047.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   18.6169(3)
_cell_length_b                   13.9789(2)
_cell_length_c                   32.2083(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8382.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11783
_cell_measurement_theta_min      3.4441
_cell_measurement_theta_max      72.5662

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             4136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    8.425
_exptl_absorpt_correction_T_min  0.2479
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17857
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.629
_diffrn_reflns_theta_max         72.483
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8095
_reflns_number_gt                7805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1294P)²+24.7563P] 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         8095
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1939
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.85789(2) 0.29505(2) 0.26800(2) 0.02772(15) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.0000 0.5000 0.03354(17) Uani 1 2 d S . P . .
Cl1 Cl 0.89501(8) 0.20414(9) 0.20367(4) 0.0388(3) Uani 1 1 d . . . . .
Cl2 Cl 0.91443(7) 0.45193(9) 0.24776(4) 0.0391(3) Uani 1 1 d . . . . .
Cl3 Cl 0.59298(8) -0.13149(11) 0.48114(4) 0.0460(3) Uani 1 1 d . . . . .
O1 O 0.5763(2) 0.1085(3) 0.46718(10) 0.0406(9) Uani 1 1 d . . . . .
O2 O 0.8150(2) 0.1502(3) 0.30011(12) 0.0414(9) Uani 1 1 d . . . . .
O3 O 0.6165(3) 0.3444(4) 0.51754(14) 0.0570(12) Uani 1 1 d . . . . .
O4 O 0.7921(2) 0.3602(3) 0.32471(12) 0.0495(10) Uani 1 1 d . . . . .
N1 N 0.6766(2) 0.1174(3) 0.37421(13) 0.0311(9) Uani 1 1 d . . . . .
N2 N 0.5409(2) 0.1108(3) 0.39981(12) 0.0321(9) Uani 1 1 d . . . . .
H2 H 0.5553 0.1073 0.3738 0.038 Uiso 1 1 calc R U . . .
N3 N 0.6942(2) 0.1433(3) 0.29234(13) 0.0349(9) Uani 1 1 d . . . . .
H3 H 0.6526 0.1315 0.3042 0.042 Uiso 1 1 calc R U . . .
N4 N 0.4358(3) -0.0354(3) 0.43942(12) 0.0342(9) Uani 1 1 d . . . . .
N5 N 0.7394(2) 0.3325(3) 0.24476(13) 0.0316(9) Uani 1 1 d . . . . .
N6 N 0.7263(3) 0.3602(3) 0.42761(13) 0.0366(10) Uani 1 1 d . . . . .
N7 N 0.7333(3) 0.3787(4) 0.50997(16) 0.0550(14) Uani 1 1 d . . . . .
H7 H 0.7693 0.3869 0.4926 0.066 Uiso 1 1 calc R U . . .
N8 N 0.8525(3) 0.3644(3) 0.38530(13) 0.0355(10) Uani 1 1 d . . . . .
H8 H 0.8494 0.3637 0.4126 0.043 Uiso 1 1 calc R U . . .
N9 N 0.7019(4) 0.4623(6) 0.61695(18) 0.075(2) Uani 1 1 d . . . . .
N10 N 0.9463(2) 0.2394(3) 0.31634(12) 0.0301(8) Uani 1 1 d . . . . .
C1 C 0.6671(3) 0.1089(3) 0.41535(15) 0.0313(10) Uani 1 1 d . . . . .
C2 C 0.7230(3) 0.1016(4) 0.44357(17) 0.0378(11) Uani 1 1 d . . . . .
H2A H 0.7137 0.0952 0.4724 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7931(3) 0.1038(4) 0.42863(19) 0.0443(13) Uani 1 1 d . . . . .
H3A H 0.8328 0.0992 0.4471 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8037(3) 0.1130(4) 0.38619(18) 0.0379(11) Uani 1 1 d . . . . .
H4 H 0.8509 0.1142 0.3750 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7443(3) 0.1204(4) 0.36040(16) 0.0342(10) Uani 1 1 d . . . . .
C6 C 0.5902(3) 0.1090(4) 0.42939(15) 0.0340(11) Uani 1 1 d . . . . .
C7 C 0.7534(3) 0.1384(4) 0.31496(16) 0.0344(10) Uani 1 1 d . . . . .
C8 C 0.4639(3) 0.1184(4) 0.40803(15) 0.0353(11) Uani 1 1 d . . . . .
H8A H 0.4418 0.1613 0.3872 0.042 Uiso 1 1 calc R U . . .
H8B H 0.4566 0.1473 0.4358 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4269(3) 0.0228(4) 0.40657(14) 0.0304(10) Uani 1 1 d . . . . .
C10 C 0.3873(3) -0.0038(4) 0.37188(16) 0.0382(12) Uani 1 1 d . . . . .
H10 H 0.3822 0.0386 0.3490 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3550(3) -0.0942(5) 0.37114(18) 0.0434(14) Uani 1 1 d . . . . .
H11 H 0.3276 -0.1142 0.3478 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3635(3) -0.1534(5) 0.40480(18) 0.0434(13) Uani 1 1 d . . . . .
H12 H 0.3423 -0.2152 0.4051 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4034(3) -0.1219(4) 0.43827(16) 0.0388(12) Uani 1 1 d . . . . .
H13 H 0.4082 -0.1629 0.4616 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6960(3) 0.1675(4) 0.24857(16) 0.0349(11) Uani 1 1 d . . . . .
H14A H 0.6585 0.1308 0.2336 0.042 Uiso 1 1 calc R U . . .
H14B H 0.7433 0.1501 0.2367 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6831(3) 0.2727(4) 0.24295(15) 0.0329(10) Uani 1 1 d . . . . .
C16 C 0.6119(3) 0.3081(5) 0.2393(2) 0.0460(14) Uani 1 1 d . . . . .
H16 H 0.5722 0.2654 0.2384 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6014(3) 0.4051(5) 0.2372(2) 0.0487(14) Uani 1 1 d . . . . .
H17 H 0.5542 0.4302 0.2349 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6596(3) 0.4659(4) 0.23819(18) 0.0412(12) Uani 1 1 d . . . . .
H18 H 0.6534 0.5332 0.2361 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7270(3) 0.4267(4) 0.24237(16) 0.0353(11) Uani 1 1 d . . . . .
H19 H 0.7669 0.4688 0.2436 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6642(4) 0.3579(4) 0.44854(18) 0.0421(12) Uani 1 1 d . . . . .
C21 C 0.5973(4) 0.3570(5) 0.4292(2) 0.0513(15) Uani 1 1 d . . . . .
H21 H 0.5546 0.3550 0.4452 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5939(4) 0.3591(5) 0.3866(2) 0.0548(16) Uani 1 1 d . . . . .
H22 H 0.5489 0.3592 0.3727 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6584(4) 0.3610(4) 0.36395(19) 0.0462(13) Uani 1 1 d . . . . .
H23 H 0.6582 0.3621 0.3345 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7228(3) 0.3613(4) 0.38608(16) 0.0375(11) Uani 1 1 d . . . . .
C25 C 0.6690(4) 0.3592(4) 0.49487(19) 0.0475(14) Uani 1 1 d . . . . .
C26 C 0.7932(3) 0.3618(4) 0.36315(16) 0.0359(11) Uani 1 1 d . . . . .
C27 C 0.7470(5) 0.3870(6) 0.55427(19) 0.0625(19) Uani 1 1 d . . . . .
H27A H 0.7993 0.3950 0.5586 0.075 Uiso 1 1 calc R U . . .
H27B H 0.7324 0.3266 0.5680 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7077(4) 0.4703(7) 0.5753(2) 0.065(2) Uani 1 1 d . . . . .
C29 C 0.6807(8) 0.5472(7) 0.5549(3) 0.108(4) Uani 1 1 d . . . . .
H29 H 0.6838 0.5518 0.5256 0.130 Uiso 1 1 calc R U . . .
C30 C 0.6703(4) 0.5361(10) 0.6372(3) 0.088(4) Uani 1 1 d . . . . .
H30 H 0.6679 0.5324 0.6666 0.105 Uiso 1 1 calc R U . . .
C31 C 0.6425(6) 0.6130(11) 0.6194(5) 0.110(5) Uani 1 1 d . . . . .
H31 H 0.6196 0.6612 0.6355 0.132 Uiso 1 1 calc R U . . .
C32 C 0.6477(7) 0.6206(10) 0.5785(5) 0.119(5) Uani 1 1 d . . . . .
H32 H 0.6291 0.6756 0.5649 0.143 Uiso 1 1 calc R U . . .
C33 C 0.9234(3) 0.3683(4) 0.36589(16) 0.0371(11) Uani 1 1 d . . . . .
H33A H 0.9572 0.4008 0.3850 0.044 Uiso 1 1 calc R U . . .
H33B H 0.9203 0.4070 0.3402 0.044 Uiso 1 1 calc R U . . .
C34 C 0.9530(3) 0.2700(4) 0.35520(15) 0.0336(10) Uani 1 1 d . . . . .
C35 C 0.9866(3) 0.2157(4) 0.38576(18) 0.0427(13) Uani 1 1 d . . . . .
H35 H 0.9904 0.2396 0.4133 0.051 Uiso 1 1 calc R U . . .
C36 C 1.0144(4) 0.1267(5) 0.3759(2) 0.0491(15) Uani 1 1 d . . . . .
H36 H 1.0375 0.0884 0.3963 0.059 Uiso 1 1 calc R U . . .
C37 C 1.0074(3) 0.0954(5) 0.3353(2) 0.0456(14) Uani 1 1 d . . . . .
H37 H 1.0261 0.0350 0.3272 0.055 Uiso 1 1 calc R U . . .
C38 C 0.9730(3) 0.1526(4) 0.30714(16) 0.0342(10) Uani 1 1 d . . . . .
H38 H 0.9678 0.1297 0.2795 0.041 Uiso 1 1 calc R U . . .
O333 O 0.9567(2) 0.6101(3) 0.31069(11) 0.0459(10) Uani 1 1 d G . . . .
H33C H 0.9929 0.6466 0.3043 0.069 Uiso 1 1 d G U . . .
H33D H 0.9497 0.5688 0.2909 0.069 Uiso 1 1 d G U . . .
O111 O 0.7361(4) 0.2858(6) 0.65428(13) 0.115(3) Uani 1 1 d G . . . .
H111 H 0.7895 0.2856 0.6543 0.172 Uiso 1 1 d G U . . .
H222 H 0.7184 0.3439 0.6398 0.172 Uiso 1 1 d G U . . .
O222 O 0.4576(2) 0.3543(6) 0.5108(2) 0.124(3) Uani 1 1 d G . . . .
H333 H 0.5109 0.3541 0.5108 0.185 Uiso 1 1 d G U . . .
H444 H 0.4399 0.2888 0.5046 0.185 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.380(4) . ?
Cd1 N5 2.387(4) . ?
Cd1 N10 2.396(4) . ?
Cd1 O2 2.410(4) . ?
Cd1 Cl2 2.5185(12) . ?
Cd1 Cl1 2.5271(12) . ?
Cd2 O1 2.331(4) 5_656 ?
Cd2 O1 2.331(4) . ?
Cd2 N4 2.341(4) 5_656 ?
Cd2 N4 2.341(4) . ?
Cd2 Cl3 2.5969(14) . ?
Cd2 Cl3 2.5969(14) 5_656 ?
O1 C6 1.245(6) . ?
O2 C7 1.254(6) . ?
O3 C25 1.237(8) . ?
O4 C26 1.238(6) . ?
N1 C5 1.338(7) . ?
N1 C1 1.342(6) . ?
N2 C6 1.323(7) . ?
N2 C8 1.462(7) . ?
N2 H2 0.8800 . ?
N3 C7 1.322(7) . ?
N3 C14 1.450(7) . ?
N3 H3 0.8800 . ?
N4 C9 1.344(6) . ?
N4 C13 1.352(7) . ?
N5 C19 1.339(7) . ?
N5 C15 1.342(7) . ?
N6 C20 1.338(8) . ?
N6 C24 1.339(7) . ?
N7 C25 1.321(9) . ?
N7 C27 1.454(8) . ?
N7 H7 0.8800 . ?
N8 C26 1.315(7) . ?
N8 C33 1.461(7) . ?
N8 H8 0.8800 . ?
N9 C28 1.351(9) . ?
N9 C30 1.356(14) . ?
N10 C34 1.328(7) . ?
N10 C38 1.344(7) . ?
C1 C2 1.386(7) . ?
C1 C6 1.500(7) . ?
C2 C3 1.392(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(8) . ?
C4 H4 0.9500 . ?
C5 C7 1.495(7) . ?
C8 C9 1.505(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.389(7) . ?
C10 C11 1.399(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.501(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.420(8) . ?
C16 C17 1.372(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.393(9) . ?
C20 C25 1.495(8) . ?
C21 C22 1.374(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(9) . ?
C23 H23 0.9500 . ?
C24 C26 1.504(8) . ?
C27 C28 1.533(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.355(14) . ?
C29 C32 1.417(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.322(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.33(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.521(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.391(8) . ?
C35 C36 1.384(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.368(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O333 H33C 0.8699 . ?
O333 H33D 0.8698 . ?
O111 H111 0.9930 . ?
O111 H222 0.9931 . ?
O222 H333 0.9930 . ?
O222 H444 0.9938 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 N5 71.41(14) . . ?
O4 Cd1 N10 88.81(14) . . ?
N5 Cd1 N10 155.50(14) . . ?
O4 Cd1 O2 79.72(15) . . ?
N5 Cd1 O2 90.75(14) . . ?
N10 Cd1 O2 71.09(14) . . ?
O4 Cd1 Cl2 94.63(13) . . ?
N5 Cd1 Cl2 96.54(11) . . ?
N10 Cd1 Cl2 99.41(10) . . ?
O2 Cd1 Cl2 168.89(10) . . ?
O4 Cd1 Cl1 164.21(12) . . ?
N5 Cd1 Cl1 96.08(10) . . ?
N10 Cd1 Cl1 100.46(10) . . ?
O2 Cd1 Cl1 91.14(10) . . ?
Cl2 Cd1 Cl1 96.39(5) . . ?
O1 Cd2 O1 180.00(15) 5_656 . ?
O1 Cd2 N4 94.03(14) 5_656 5_656 ?
O1 Cd2 N4 85.97(14) . 5_656 ?
O1 Cd2 N4 85.97(14) 5_656 . ?
O1 Cd2 N4 94.03(14) . . ?
N4 Cd2 N4 180.0(2) 5_656 . ?
O1 Cd2 Cl3 92.96(11) 5_656 . ?
O1 Cd2 Cl3 87.04(11) . . ?
N4 Cd2 Cl3 90.24(11) 5_656 . ?
N4 Cd2 Cl3 89.76(11) . . ?
O1 Cd2 Cl3 87.04(11) 5_656 5_656 ?
O1 Cd2 Cl3 92.96(11) . 5_656 ?
N4 Cd2 Cl3 89.76(11) 5_656 5_656 ?
N4 Cd2 Cl3 90.24(11) . 5_656 ?
Cl3 Cd2 Cl3 180.0 . 5_656 ?
C6 O1 Cd2 125.0(3) . . ?
C7 O2 Cd1 125.2(3) . . ?
C26 O4 Cd1 139.9(4) . . ?
C5 N1 C1 117.1(5) . . ?
C6 N2 C8 123.5(4) . . ?
C6 N2 H2 118.3 . . ?
C8 N2 H2 118.3 . . ?
C7 N3 C14 122.0(4) . . ?
C7 N3 H3 119.0 . . ?
C14 N3 H3 119.0 . . ?
C9 N4 C13 117.6(5) . . ?
C9 N4 Cd2 126.3(4) . . ?
C13 N4 Cd2 116.1(3) . . ?
C19 N5 C15 118.3(5) . . ?
C19 N5 Cd1 113.2(3) . . ?
C15 N5 Cd1 126.8(4) . . ?
C20 N6 C24 117.5(5) . . ?
C25 N7 C27 122.4(6) . . ?
C25 N7 H7 118.8 . . ?
C27 N7 H7 118.8 . . ?
C26 N8 C33 121.8(4) . . ?
C26 N8 H8 119.1 . . ?
C33 N8 H8 119.1 . . ?
C28 N9 C30 116.6(9) . . ?
C34 N10 C38 117.6(4) . . ?
C34 N10 Cd1 124.9(3) . . ?
C38 N10 Cd1 113.8(3) . . ?
N1 C1 C2 123.7(5) . . ?
N1 C1 C6 115.0(4) . . ?
C2 C1 C6 121.3(5) . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.4(5) . . ?
N1 C5 C7 116.0(5) . . ?
C4 C5 C7 120.6(5) . . ?
O1 C6 N2 124.0(5) . . ?
O1 C6 C1 119.6(5) . . ?
N2 C6 C1 116.4(4) . . ?
O2 C7 N3 123.1(5) . . ?
O2 C7 C5 119.9(5) . . ?
N3 C7 C5 117.0(5) . . ?
N2 C8 C9 112.3(4) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N4 C9 C10 122.5(5) . . ?
N4 C9 C8 117.1(4) . . ?
C10 C9 C8 120.4(5) . . ?
C9 C10 C11 118.9(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 119.1(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N4 C13 C12 123.1(5) . . ?
N4 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N3 C14 C15 110.0(4) . . ?
N3 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N3 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N5 C15 C16 121.1(5) . . ?
N5 C15 C14 118.7(5) . . ?
C16 C15 C14 120.0(5) . . ?
C17 C16 C15 118.8(6) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 118.3(6) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
N5 C19 C18 123.7(5) . . ?
N5 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N6 C20 C21 123.1(6) . . ?
N6 C20 C25 116.8(6) . . ?
C21 C20 C25 120.0(6) . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 118.6(6) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 118.0(6) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
N6 C24 C23 123.5(6) . . ?
N6 C24 C26 116.7(5) . . ?
C23 C24 C26 119.9(5) . . ?
O3 C25 N7 122.2(6) . . ?
O3 C25 C20 122.7(6) . . ?
N7 C25 C20 115.1(5) . . ?
O4 C26 N8 123.9(5) . . ?
O4 C26 C24 118.4(5) . . ?
N8 C26 C24 117.7(4) . . ?
N7 C27 C28 114.2(7) . . ?
N7 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N7 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N9 C28 C29 121.1(9) . . ?
N9 C28 C27 114.4(8) . . ?
C29 C28 C27 124.5(7) . . ?
C28 C29 C32 118.4(11) . . ?
C28 C29 H29 120.8 . . ?
C32 C29 H29 120.8 . . ?
C31 C30 N9 125.6(9) . . ?
C31 C30 H30 117.2 . . ?
N9 C30 H30 117.2 . . ?
C30 C31 C32 117.7(11) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
C31 C32 C29 120.5(14) . . ?
C31 C32 H32 119.8 . . ?
C29 C32 H32 119.8 . . ?
N8 C33 C34 113.0(4) . . ?
N8 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
N8 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N10 C34 C35 122.2(5) . . ?
N10 C34 C33 118.0(5) . . ?
C35 C34 C33 119.7(5) . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 117.7(6) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
C38 C37 C36 119.1(6) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
N10 C38 C37 123.6(5) . . ?
N10 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
H33C O333 H33D 109.5 . . ?
H111 O111 H222 109.5 . . ?
H333 O222 H444 109.2 . . ?

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
C5 N1 C1 C2 -1.1(7) . . . . ?
C5 N1 C1 C6 178.2(4) . . . . ?
N1 C1 C2 C3 0.5(8) . . . . ?
C6 C1 C2 C3 -178.7(5) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C1 N1 C5 C4 1.5(7) . . . . ?
C1 N1 C5 C7 -174.9(4) . . . . ?
C3 C4 C5 N1 -1.2(8) . . . . ?
C3 C4 C5 C7 174.9(5) . . . . ?
Cd2 O1 C6 N2 53.4(7) . . . . ?
Cd2 O1 C6 C1 -127.5(4) . . . . ?
C8 N2 C6 O1 3.8(8) . . . . ?
C8 N2 C6 C1 -175.3(4) . . . . ?
N1 C1 C6 O1 -174.7(5) . . . . ?
C2 C1 C6 O1 4.5(7) . . . . ?
N1 C1 C6 N2 4.4(6) . . . . ?
C2 C1 C6 N2 -176.3(5) . . . . ?
Cd1 O2 C7 N3 62.3(7) . . . . ?
Cd1 O2 C7 C5 -116.2(5) . . . . ?
C14 N3 C7 O2 -3.1(8) . . . . ?
C14 N3 C7 C5 175.3(5) . . . . ?
N1 C5 C7 O2 174.1(5) . . . . ?
C4 C5 C7 O2 -2.3(8) . . . . ?
N1 C5 C7 N3 -4.5(7) . . . . ?
C4 C5 C7 N3 179.1(5) . . . . ?
C6 N2 C8 C9 -98.5(5) . . . . ?
C13 N4 C9 C10 -1.3(8) . . . . ?
Cd2 N4 C9 C10 -179.4(4) . . . . ?
C13 N4 C9 C8 -179.3(5) . . . . ?
Cd2 N4 C9 C8 2.5(6) . . . . ?
N2 C8 C9 N4 76.3(6) . . . . ?
N2 C8 C9 C10 -101.8(6) . . . . ?
N4 C9 C10 C11 0.5(8) . . . . ?
C8 C9 C10 C11 178.5(5) . . . . ?
C9 C10 C11 C12 0.1(9) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C9 N4 C13 C12 1.6(8) . . . . ?
Cd2 N4 C13 C12 180.0(5) . . . . ?
C11 C12 C13 N4 -1.1(10) . . . . ?
C7 N3 C14 C15 -94.9(6) . . . . ?
C19 N5 C15 C16 -1.1(7) . . . . ?
Cd1 N5 C15 C16 162.9(4) . . . . ?
C19 N5 C15 C14 -175.8(5) . . . . ?
Cd1 N5 C15 C14 -11.8(6) . . . . ?
N3 C14 C15 N5 86.9(5) . . . . ?
N3 C14 C15 C16 -87.8(6) . . . . ?
N5 C15 C16 C17 0.8(8) . . . . ?
C14 C15 C16 C17 175.5(6) . . . . ?
C15 C16 C17 C18 0.5(10) . . . . ?
C16 C17 C18 C19 -1.5(9) . . . . ?
C15 N5 C19 C18 0.0(8) . . . . ?
Cd1 N5 C19 C18 -166.1(4) . . . . ?
C17 C18 C19 N5 1.2(9) . . . . ?
C24 N6 C20 C21 -0.3(8) . . . . ?
C24 N6 C20 C25 -178.5(5) . . . . ?
N6 C20 C21 C22 -0.3(9) . . . . ?
C25 C20 C21 C22 177.8(6) . . . . ?
C20 C21 C22 C23 0.6(10) . . . . ?
C21 C22 C23 C24 -0.4(9) . . . . ?
C20 N6 C24 C23 0.6(8) . . . . ?
C20 N6 C24 C26 -178.7(4) . . . . ?
C22 C23 C24 N6 -0.3(9) . . . . ?
C22 C23 C24 C26 179.1(5) . . . . ?
C27 N7 C25 O3 -1.9(11) . . . . ?
C27 N7 C25 C20 177.3(6) . . . . ?
N6 C20 C25 O3 -170.0(6) . . . . ?
C21 C20 C25 O3 11.8(9) . . . . ?
N6 C20 C25 N7 10.9(8) . . . . ?
C21 C20 C25 N7 -167.3(6) . . . . ?
Cd1 O4 C26 N8 36.1(10) . . . . ?
Cd1 O4 C26 C24 -144.2(5) . . . . ?
C33 N8 C26 O4 1.8(8) . . . . ?
C33 N8 C26 C24 -177.9(4) . . . . ?
N6 C24 C26 O4 178.1(5) . . . . ?
C23 C24 C26 O4 -1.3(8) . . . . ?
N6 C24 C26 N8 -2.2(7) . . . . ?
C23 C24 C26 N8 178.4(5) . . . . ?
C25 N7 C27 C28 -64.3(9) . . . . ?
C30 N9 C28 C29 -2.3(12) . . . . ?
C30 N9 C28 C27 177.3(6) . . . . ?
N7 C27 C28 N9 160.9(6) . . . . ?
N7 C27 C28 C29 -19.5(12) . . . . ?
N9 C28 C29 C32 1.6(17) . . . . ?
C27 C28 C29 C32 -177.9(10) . . . . ?
C28 N9 C30 C31 2.7(13) . . . . ?
N9 C30 C31 C32 -2.2(17) . . . . ?
C30 C31 C32 C29 1.3(19) . . . . ?
C28 C29 C32 C31 -1(2) . . . . ?
C26 N8 C33 C34 -86.4(6) . . . . ?
C38 N10 C34 C35 0.4(8) . . . . ?
Cd1 N10 C34 C35 157.4(4) . . . . ?
C38 N10 C34 C33 179.7(5) . . . . ?
Cd1 N10 C34 C33 -23.3(6) . . . . ?
N8 C33 C34 N10 98.7(5) . . . . ?
N8 C33 C34 C35 -82.0(6) . . . . ?
N10 C34 C35 C36 0.1(9) . . . . ?
C33 C34 C35 C36 -179.2(6) . . . . ?
C34 C35 C36 C37 0.1(9) . . . . ?
C35 C36 C37 C38 -0.7(9) . . . . ?
C34 N10 C38 C37 -1.1(8) . . . . ?
Cd1 N10 C38 C37 -160.5(5) . . . . ?
C36 C37 C38 N10 1.2(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O333 0.88 2.05 2.871(5) 155.7 7_755

_refine_diff_density_max         1.820
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.172


_database_code_depnum_ccdc_archive 'CCDC 1006218'
