# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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
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#  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.
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data_mo_jms17016hg_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H58 Cl2 Hg2 N4 O18 S2'
_chemical_formula_weight         1419.10

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.4915(11)
_cell_length_b                   8.6489(7)
_cell_length_c                   22.5002(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.477(3)
_cell_angle_gamma                90.00
_cell_volume                     2430.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5142
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.62

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    6.581
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4385
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micorfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            20942
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         26.81
_reflns_number_total             5111
_reflns_number_gt                3693
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXS-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)+(0.0402P)²+3.6069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5111
_refine_ls_number_parameters     394
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.109
_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
Hg1 Hg 0.03844(2) 0.62390(3) 0.073108(11) 0.02612(9) Uani 1 1 d . . .
N1 N 0.2233(5) 0.0833(6) 0.0367(2) 0.0310(14) Uani 1 1 d . . .
H1 H 0.2743 0.0151 0.0430 0.037 Uiso 1 1 calc R . .
N2 N 0.3951(5) 0.2403(8) 0.1257(3) 0.0421(17) Uani 1 1 d . . .
H2 H 0.4139 0.1437 0.1194 0.050 Uiso 1 1 calc R . .
O1 O 0.0745(3) 0.3975(5) 0.04367(19) 0.0246(10) Uani 1 1 d . . .
O2 O 0.2411(4) 0.5504(6) 0.1342(2) 0.0425(13) Uani 1 1 d . . .
O3 O -0.1956(4) -0.0614(5) -0.2166(2) 0.0348(12) Uani 1 1 d . . .
O4 O -0.0395(4) -0.2535(5) -0.2016(2) 0.0355(12) Uani 1 1 d . . .
C1 C 0.1619(5) 0.3512(7) 0.0670(3) 0.0236(14) Uani 1 1 d . . .
C2 C 0.2274(5) 0.2175(8) 0.0638(3) 0.0261(15) Uani 1 1 d . . .
C3 C 0.3035(5) 0.2860(8) 0.1038(3) 0.0292(16) Uani 1 1 d . . .
C4 C 0.2382(6) 0.4260(8) 0.1081(3) 0.0311(16) Uani 1 1 d . . .
C5 C 0.1349(5) 0.0452(7) -0.0042(3) 0.0250(14) Uani 1 1 d . . .
H5A H 0.0682 0.0933 0.0104 0.030 Uiso 1 1 calc R . .
H5B H 0.1244 -0.0682 -0.0047 0.030 Uiso 1 1 calc R . .
C6 C 0.1565(5) 0.1019(7) -0.0677(3) 0.0263(15) Uani 1 1 d . . .
H6A H 0.1698 0.2147 -0.0674 0.032 Uiso 1 1 calc R . .
H6B H 0.2210 0.0500 -0.0835 0.032 Uiso 1 1 calc R . .
C7 C 0.0610(5) 0.0660(7) -0.1073(3) 0.0207(13) Uani 1 1 d . . .
C8 C 0.0568(5) -0.0774(7) -0.1358(3) 0.0240(14) Uani 1 1 d . . .
H8 H 0.1141 -0.1485 -0.1305 0.029 Uiso 1 1 calc R . .
C9 C -0.0297(5) -0.1179(7) -0.1717(3) 0.0260(14) Uani 1 1 d . . .
C10 C -0.1142(5) -0.0139(8) -0.1795(3) 0.0280(15) Uani 1 1 d . . .
C11 C -0.1113(5) 0.1263(7) -0.1499(3) 0.0268(14) Uani 1 1 d . . .
H11 H -0.1699 0.1958 -0.1539 0.032 Uiso 1 1 calc R . .
C12 C -0.0238(5) 0.1676(7) -0.1143(3) 0.0259(15) Uani 1 1 d . . .
C13 C 0.0456(6) -0.3589(8) -0.1956(4) 0.044(2) Uani 1 1 d . . .
H13A H 0.1102 -0.3150 -0.2133 0.067 Uiso 1 1 calc R . .
H13B H 0.0270 -0.4556 -0.2159 0.067 Uiso 1 1 calc R . .
H13C H 0.0588 -0.3797 -0.1533 0.067 Uiso 1 1 calc R . .
C14 C -0.2789(6) 0.0474(9) -0.2291(3) 0.042(2) Uani 1 1 d . . .
H14A H -0.3099 0.0836 -0.1917 0.063 Uiso 1 1 calc R . .
H14B H -0.3346 -0.0024 -0.2533 0.063 Uiso 1 1 calc R . .
H14C H -0.2493 0.1355 -0.2509 0.063 Uiso 1 1 calc R . .
C15 C 0.4698(6) 0.3383(8) 0.1606(3) 0.0382(19) Uani 1 1 d . . .
H15A H 0.4288 0.4166 0.1831 0.046 Uiso 1 1 calc R . .
H15B H 0.5186 0.3932 0.1334 0.046 Uiso 1 1 calc R . .
C16 C 0.5342(5) 0.2402(9) 0.2033(3) 0.0330(17) Uani 1 1 d . . .
H16A H 0.5666 0.1530 0.1814 0.040 Uiso 1 1 calc R . .
H16B H 0.4861 0.1967 0.2337 0.040 Uiso 1 1 calc R . .
C17 C 0.6224(5) 0.3330(8) 0.2339(3) 0.0340(17) Uani 1 1 d . . .
H17A H 0.6676 0.3826 0.2034 0.041 Uiso 1 1 calc R . .
H17B H 0.5897 0.4158 0.2581 0.041 Uiso 1 1 calc R . .
C18 C 0.6912(6) 0.2338(10) 0.2730(3) 0.044(2) Uani 1 1 d . . .
H18A H 0.6459 0.1749 0.3002 0.067 Uiso 1 1 calc R . .
H18B H 0.7403 0.2994 0.2961 0.067 Uiso 1 1 calc R . .
H18C H 0.7326 0.1623 0.2485 0.067 Uiso 1 1 calc R . .
Cl1A Cl 0.7411(11) 0.3802(15) 0.0542(6) 0.047(2) Uani 0.70 1 d PU A 1
O1A O 0.7800(6) 0.3204(8) -0.0001(3) 0.0426(17) Uani 0.70 1 d PDU A 1
O2A O 0.7086(7) 0.2545(9) 0.0917(4) 0.048(2) Uani 0.70 1 d PDU A 1
O3A O 0.8202(8) 0.4712(11) 0.0833(4) 0.067(2) Uani 0.70 1 d PDU A 1
O4A O 0.6491(7) 0.4753(10) 0.0415(4) 0.067(2) Uani 0.70 1 d PDU A 1
Cl1' Cl 0.7339(19) 0.385(3) 0.0522(9) 0.020(3) Uani 0.30 1 d PU . 2
O1A' O 0.1530(11) 0.6388(19) 0.9625(7) 0.045(4) Uani 0.30 1 d PDU . 2
O2A' O 0.3096(16) 0.7576(18) 0.9300(8) 0.050(8) Uani 0.30 1 d PDU . 2
O3A' O 0.3189(14) 0.556(2) 0.9995(7) 0.058(5) Uani 0.30 1 d PDU . 2
O4A' O 0.2685(15) 0.504(2) 0.9018(7) 0.067(6) Uani 0.30 1 d PDU . 2
S1S S 0.4465(2) 0.7625(3) 0.08326(13) 0.0319(7) Uani 0.60 1 d PDU B 1
O1S O 0.4253(8) 0.9667(8) 0.0809(5) 0.050(3) Uani 0.60 1 d PDU B 1
C1S C 0.5370(9) 0.7874(13) 0.0219(5) 0.037(3) Uani 0.60 1 d PDU B 1
H1S1 H 0.4959 0.7930 -0.0153 0.056 Uiso 0.60 1 calc PR B 1
H1S2 H 0.5864 0.6995 0.0204 0.056 Uiso 0.60 1 calc PR B 1
H1S3 H 0.5778 0.8832 0.0274 0.056 Uiso 0.60 1 calc PR B 1
C2S C 0.5435(14) 0.7750(16) 0.1393(5) 0.060(5) Uani 0.60 1 d PDU B 1
H2S1 H 0.5770 0.8774 0.1383 0.090 Uiso 0.60 1 calc PR B 1
H2S2 H 0.5982 0.6955 0.1330 0.090 Uiso 0.60 1 calc PR B 1
H2S3 H 0.5099 0.7590 0.1780 0.090 Uiso 0.60 1 calc PR B 1
S1S' S 0.5262(3) 0.8627(5) 0.0791(3) 0.0536(15) Uani 0.40 1 d PDU C 2
O1S' O 0.3885(6) 0.9110(12) 0.0915(5) 0.022(2) Uani 0.40 1 d PDU C 2
C1S' C 0.4805(14) 0.731(2) 0.0222(8) 0.059(4) Uani 0.40 1 d PDU C 2
H1S4 H 0.5411 0.6706 0.0077 0.088 Uiso 0.40 1 calc PR C 2
H1S5 H 0.4491 0.7904 -0.0108 0.088 Uiso 0.40 1 calc PR C 2
H1S6 H 0.4264 0.6620 0.0387 0.088 Uiso 0.40 1 calc PR C 2
C2S' C 0.5281(19) 0.728(3) 0.1370(7) 0.062(5) Uani 0.40 1 d PDU C 2
H2S4 H 0.4603 0.6724 0.1326 0.093 Uiso 0.40 1 d PR C 2
H2S5 H 0.5273 0.7888 0.1739 0.093 Uiso 0.40 1 d PR C 2
H2S6 H 0.5874 0.6543 0.1385 0.093 Uiso 0.40 1 d PR C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C12 2.037(6) 3_565 ?
Hg1 O1 2.117(4) . ?
N1 C2 1.313(8) . ?
N1 C5 1.467(8) . ?
N2 C3 1.303(8) . ?
N2 C15 1.481(9) . ?
O1 C1 1.272(7) . ?
O2 C4 1.227(8) . ?
O3 C10 1.373(7) . ?
O3 C14 1.429(8) . ?
O4 C9 1.357(7) . ?
O4 C13 1.406(8) . ?
C1 C2 1.417(8) . ?
C1 C4 1.472(9) . ?
C1 C3 2.027(9) . ?
C2 C3 1.432(9) . ?
C3 C4 1.463(9) . ?
C5 C6 1.538(9) . ?
C6 C7 1.514(8) . ?
C7 C12 1.384(9) . ?
C7 C8 1.397(8) . ?
C8 C9 1.389(9) . ?
C9 C10 1.397(9) . ?
C10 C11 1.384(9) . ?
C11 C12 1.396(9) . ?
C12 Hg1 2.037(6) 3_565 ?
C15 C16 1.509(9) . ?
C16 C17 1.523(9) . ?
C17 C18 1.496(10) . ?
Cl1A O1A 1.416(14) . ?
Cl1A O3A 1.418(15) . ?
Cl1A O2A 1.437(14) . ?
Cl1A O4A 1.441(15) . ?
Cl1' O2A' 1.41(3) 3_666 ?
Cl1' O4A' 1.41(3) 3_666 ?
Cl1' O3A' 1.43(3) 3_666 ?
Cl1' O1A' 1.47(3) 3_666 ?
O1A' Cl1' 1.47(3) 3_666 ?
O2A' Cl1' 1.41(3) 3_666 ?
O3A' Cl1' 1.43(3) 3_666 ?
O4A' Cl1' 1.41(3) 3_666 ?
S1S C2S 1.745(12) . ?
S1S O1S 1.787(7) . ?
S1S C1S 1.804(10) . ?
S1S' C2S' 1.746(12) . ?
S1S' O1S' 1.795(7) . ?
S1S' C1S' 1.800(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Hg1 O1 169.0(2) 3_565 . ?
C2 N1 C5 121.1(5) . . ?
C3 N2 C15 125.1(6) . . ?
C1 O1 Hg1 110.3(4) . . ?
C10 O3 C14 117.2(5) . . ?
C9 O4 C13 116.6(5) . . ?
O1 C1 C2 136.8(6) . . ?
O1 C1 C4 132.0(6) . . ?
C2 C1 C4 91.1(5) . . ?
O1 C1 C3 177.7(5) . . ?
C2 C1 C3 44.9(4) . . ?
C4 C1 C3 46.2(4) . . ?
N1 C2 C1 136.4(6) . . ?
N1 C2 C3 132.9(6) . . ?
C1 C2 C3 90.7(5) . . ?
N2 C3 C2 133.6(6) . . ?
N2 C3 C4 135.5(6) . . ?
C2 C3 C4 90.9(5) . . ?
N2 C3 C1 177.8(6) . . ?
C2 C3 C1 44.4(3) . . ?
C4 C3 C1 46.5(4) . . ?
O2 C4 C3 138.0(6) . . ?
O2 C4 C1 134.7(6) . . ?
C3 C4 C1 87.3(5) . . ?
N1 C5 C6 112.0(5) . . ?
C7 C6 C5 109.7(5) . . ?
C12 C7 C8 119.1(5) . . ?
C12 C7 C6 122.4(6) . . ?
C8 C7 C6 118.5(5) . . ?
C9 C8 C7 121.1(6) . . ?
O4 C9 C8 125.0(6) . . ?
O4 C9 C10 115.4(5) . . ?
C8 C9 C10 119.6(6) . . ?
O3 C10 C11 124.8(6) . . ?
O3 C10 C9 116.0(6) . . ?
C11 C10 C9 119.2(6) . . ?
C10 C11 C12 121.1(6) . . ?
C7 C12 C11 119.9(5) . . ?
C7 C12 Hg1 125.5(5) . 3_565 ?
C11 C12 Hg1 114.5(5) . 3_565 ?
N2 C15 C16 110.3(6) . . ?
C15 C16 C17 111.8(6) . . ?
C18 C17 C16 112.0(6) . . ?
O1A Cl1A O3A 111.0(10) . . ?
O1A Cl1A O2A 109.4(10) . . ?
O3A Cl1A O2A 110.4(10) . . ?
O1A Cl1A O4A 108.4(10) . . ?
O3A Cl1A O4A 109.0(11) . . ?
O2A Cl1A O4A 108.6(10) . . ?
O2A' Cl1' O4A' 112.2(16) 3_666 3_666 ?
O2A' Cl1' O3A' 111.6(17) 3_666 3_666 ?
O4A' Cl1' O3A' 109.9(19) 3_666 3_666 ?
O2A' Cl1' O1A' 108.5(19) 3_666 3_666 ?
O4A' Cl1' O1A' 106.7(16) 3_666 3_666 ?
O3A' Cl1' O1A' 107.8(16) 3_666 3_666 ?
C2S S1S O1S 93.6(5) . . ?
C2S S1S C1S 96.3(7) . . ?
O1S S1S C1S 87.3(4) . . ?
C2S' S1S' O1S' 92.6(6) . . ?
C2S' S1S' C1S' 96.5(8) . . ?
O1S' S1S' C1S' 87.6(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
C12 Hg1 O1 C1 -19.2(14) 3_565 . . . ?
Hg1 O1 C1 C2 -178.0(7) . . . . ?
Hg1 O1 C1 C4 -0.9(9) . . . . ?
Hg1 O1 C1 C3 -38(13) . . . . ?
C5 N1 C2 C1 2.5(12) . . . . ?
C5 N1 C2 C3 -178.1(7) . . . . ?
O1 C1 C2 N1 -2.5(15) . . . . ?
C4 C1 C2 N1 179.7(8) . . . . ?
C3 C1 C2 N1 179.6(11) . . . . ?
O1 C1 C2 C3 177.9(8) . . . . ?
C4 C1 C2 C3 0.1(6) . . . . ?
C15 N2 C3 C2 171.2(8) . . . . ?
C15 N2 C3 C4 -7.0(14) . . . . ?
C15 N2 C3 C1 149(17) . . . . ?
N1 C2 C3 N2 1.6(15) . . . . ?
C1 C2 C3 N2 -178.8(9) . . . . ?
N1 C2 C3 C4 -179.7(8) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
N1 C2 C3 C1 -179.6(11) . . . . ?
O1 C1 C3 N2 -119(19) . . . . ?
C2 C1 C3 N2 23(18) . . . . ?
C4 C1 C3 N2 -157(18) . . . . ?
O1 C1 C3 C2 -141(13) . . . . ?
C4 C1 C3 C2 -179.8(8) . . . . ?
O1 C1 C3 C4 38(13) . . . . ?
C2 C1 C3 C4 179.8(8) . . . . ?
N2 C3 C4 O2 -2.6(17) . . . . ?
C2 C3 C4 O2 178.7(10) . . . . ?
C1 C3 C4 O2 178.6(13) . . . . ?
N2 C3 C4 C1 178.8(9) . . . . ?
C2 C3 C4 C1 0.1(6) . . . . ?
O1 C1 C4 O2 3.2(14) . . . . ?
C2 C1 C4 O2 -178.8(9) . . . . ?
C3 C1 C4 O2 -178.7(12) . . . . ?
O1 C1 C4 C3 -178.1(7) . . . . ?
C2 C1 C4 C3 -0.1(6) . . . . ?
C2 N1 C5 C6 86.5(7) . . . . ?
N1 C5 C6 C7 -177.5(5) . . . . ?
C5 C6 C7 C12 89.2(7) . . . . ?
C5 C6 C7 C8 -88.4(7) . . . . ?
C12 C7 C8 C9 1.2(10) . . . . ?
C6 C7 C8 C9 178.9(6) . . . . ?
C13 O4 C9 C8 -0.6(10) . . . . ?
C13 O4 C9 C10 178.7(6) . . . . ?
C7 C8 C9 O4 179.0(6) . . . . ?
C7 C8 C9 C10 -0.2(10) . . . . ?
C14 O3 C10 C11 5.2(10) . . . . ?
C14 O3 C10 C9 -175.1(6) . . . . ?
O4 C9 C10 O3 -0.6(9) . . . . ?
C8 C9 C10 O3 178.7(6) . . . . ?
O4 C9 C10 C11 179.1(6) . . . . ?
C8 C9 C10 C11 -1.5(10) . . . . ?
O3 C10 C11 C12 -178.0(6) . . . . ?
C9 C10 C11 C12 2.3(10) . . . . ?
C8 C7 C12 C11 -0.5(10) . . . . ?
C6 C7 C12 C11 -178.0(6) . . . . ?
C8 C7 C12 Hg1 176.1(5) . . . 3_565 ?
C6 C7 C12 Hg1 -1.4(9) . . . 3_565 ?
C10 C11 C12 C7 -1.3(10) . . . . ?
C10 C11 C12 Hg1 -178.2(5) . . . 3_565 ?
C3 N2 C15 C16 151.5(7) . . . . ?
N2 C15 C16 C17 172.2(6) . . . . ?
C15 C16 C17 C18 -176.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.152
_database_code_depnum_ccdc_archive 'CCDC 949852'
