# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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         'C44 H36 Mo2 N16'
_chemical_formula_sum            'C44 H36 Mo2 N16'
_chemical_formula_weight         980.77

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pccn
_symmetry_space_group_name_Hall  -P2ab2ac

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

_cell_length_a                   17.9447(4)
_cell_length_b                   19.1082(4)
_cell_length_c                   11.5533(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3961.52(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8538
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.87

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (BRUCKER AXS, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34032
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         28.31
_reflns_number_total             4935
_reflns_number_gt                3645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (BRUKER AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (BRUKER AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (BRUKER AXS, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0284P)²+1.8385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4935
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.016023(11) 0.491161(9) 0.414213(15) 0.01898(6) Uani 1 1 d . . .
N1 N 0.09768(10) 0.57647(9) 0.42320(14) 0.0224(4) Uani 1 1 d . . .
N2 N 0.05698(10) 0.59648(9) 0.60922(14) 0.0227(4) Uani 1 1 d . . .
N3 N 0.24609(13) 0.63720(11) 0.15584(19) 0.0433(6) Uani 1 1 d . . .
N4 N 0.04764(14) 0.73641(11) 0.89280(18) 0.0440(6) Uani 1 1 d . . .
N5 N 0.09886(10) 0.41364(9) 0.46031(15) 0.0237(4) Uani 1 1 d . . .
N6 N 0.07258(10) 0.44065(9) 0.64960(15) 0.0237(4) Uani 1 1 d . . .
N7 N 0.16132(12) 0.25048(11) 0.23166(19) 0.0420(5) Uani 1 1 d . . .
N8 N 0.15922(13) 0.44787(12) 0.98926(17) 0.0429(6) Uani 1 1 d . . .
C1 C 0.14970(12) 0.59615(11) 0.33749(19) 0.0232(5) Uani 1 1 d . . .
C2 C 0.14310(14) 0.56967(12) 0.2263(2) 0.0297(5) Uani 1 1 d . . .
H2 H 0.1072(14) 0.5385(12) 0.208(2) 0.034(7) Uiso 1 1 d . . .
C3 C 0.19131(16) 0.59141(14) 0.1401(2) 0.0394(6) Uani 1 1 d . . .
H3 H 0.1871(14) 0.5738(13) 0.068(2) 0.043(8) Uiso 1 1 d . . .
C4 C 0.25418(16) 0.66030(14) 0.2644(2) 0.0394(6) Uani 1 1 d . . .
H4 H 0.2945(16) 0.6914(14) 0.277(2) 0.051(8) Uiso 1 1 d . . .
C5 C 0.20941(13) 0.64125(13) 0.3558(2) 0.0319(6) Uani 1 1 d . . .
H5 H 0.2198(13) 0.6581(12) 0.427(2) 0.030(7) Uiso 1 1 d . . .
C6 C 0.09771(13) 0.61495(12) 0.51947(19) 0.0246(5) Uani 1 1 d . . .
H6 H 0.1269(12) 0.6558(11) 0.5249(18) 0.024(6) Uiso 1 1 d . . .
C7 C 0.05466(12) 0.64430(11) 0.70379(18) 0.0235(5) Uani 1 1 d . . .
C8 C 0.04412(14) 0.71530(12) 0.6878(2) 0.0318(6) Uani 1 1 d . . .
H8 H 0.0392(14) 0.7339(13) 0.615(2) 0.040(7) Uiso 1 1 d . . .
C9 C 0.04014(16) 0.75808(14) 0.7836(2) 0.0414(7) Uani 1 1 d . . .
H9 H 0.0329(15) 0.8050(15) 0.775(2) 0.052(8) Uiso 1 1 d . . .
C10 C 0.05845(17) 0.66810(14) 0.9057(2) 0.0407(7) Uani 1 1 d . . .
H10 H 0.0666(14) 0.6533(13) 0.978(2) 0.044(8) Uiso 1 1 d . . .
C11 C 0.06170(15) 0.62053(13) 0.8163(2) 0.0332(6) Uani 1 1 d . . .
H11 H 0.0704(13) 0.5744(12) 0.830(2) 0.031(6) Uiso 1 1 d . . .
C12 C 0.12450(12) 0.35931(11) 0.38651(18) 0.0248(5) Uani 1 1 d . . .
C13 C 0.13330(16) 0.29095(13) 0.4233(2) 0.0384(6) Uani 1 1 d . . .
H13 H 0.1250(15) 0.2782(14) 0.496(2) 0.050(8) Uiso 1 1 d . . .
C14 C 0.15179(18) 0.23976(14) 0.3443(3) 0.0453(7) Uani 1 1 d . . .
H14 H 0.1554(15) 0.1952(15) 0.370(2) 0.055(9) Uiso 1 1 d . . .
C15 C 0.15523(16) 0.31700(14) 0.1982(2) 0.0404(7) Uani 1 1 d . . .
H15 H 0.1645(14) 0.3260(13) 0.121(2) 0.047(8) Uiso 1 1 d . . .
C16 C 0.13769(14) 0.37195(12) 0.2701(2) 0.0325(6) Uani 1 1 d . . .
H16 H 0.1327(13) 0.4176(13) 0.240(2) 0.036(7) Uiso 1 1 d . . .
C17 C 0.11221(13) 0.40572(11) 0.57209(19) 0.0262(5) Uani 1 1 d . . .
H17 H 0.1483(12) 0.3730(11) 0.5983(17) 0.023(6) Uiso 1 1 d . . .
C18 C 0.10183(13) 0.44171(10) 0.76317(18) 0.0244(5) Uani 1 1 d . . .
C19 C 0.17665(15) 0.45509(13) 0.7839(2) 0.0328(6) Uani 1 1 d . . .
H18 H 0.2100(14) 0.4642(12) 0.722(2) 0.037(7) Uiso 1 1 d . . .
C20 C 0.20199(16) 0.45742(14) 0.8966(2) 0.0386(6) Uani 1 1 d . . .
H20 H 0.2508(16) 0.4641(13) 0.912(2) 0.045(8) Uiso 1 1 d . . .
C21 C 0.08733(17) 0.43549(14) 0.9680(2) 0.0420(7) Uani 1 1 d . . .
H21 H 0.0568(15) 0.4284(13) 1.036(2) 0.050(8) Uiso 1 1 d . . .
C22 C 0.05687(15) 0.43133(13) 0.8589(2) 0.0334(6) Uani 1 1 d . . .
H22 H 0.0076(14) 0.4247(13) 0.853(2) 0.034(7) Uiso 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
Mo Mo 2.0914(3) 5_566 ?
Mo N2 2.1434(17) 5_566 ?
Mo N5 2.1650(17) . ?
Mo N6 2.1839(17) 5_566 ?
Mo N1 2.1943(17) . ?
N1 C6 1.333(3) . ?
N1 C1 1.412(3) . ?
N2 C6 1.317(3) . ?
N2 C7 1.425(3) . ?
N2 Mo 2.1434(17) 5_566 ?
N3 C3 1.329(3) . ?
N3 C4 1.337(3) . ?
N4 C10 1.328(3) . ?
N4 C9 1.335(3) . ?
N5 C17 1.322(3) . ?
N5 C12 1.420(3) . ?
N6 C17 1.324(3) . ?
N6 C18 1.413(3) . ?
N6 Mo 2.1839(17) 5_566 ?
N7 C14 1.328(3) . ?
N7 C15 1.333(3) . ?
N8 C20 1.330(3) . ?
N8 C21 1.334(3) . ?
C1 C2 1.386(3) . ?
C1 C5 1.391(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.90(2) . ?
C3 H3 0.90(3) . ?
C4 C5 1.376(3) . ?
C4 H4 0.95(3) . ?
C5 H5 0.90(2) . ?
C6 H6 0.94(2) . ?
C7 C8 1.382(3) . ?
C7 C11 1.382(3) . ?
C8 C9 1.377(3) . ?
C8 H8 0.92(3) . ?
C9 H9 0.91(3) . ?
C10 C11 1.378(3) . ?
C10 H10 0.90(3) . ?
C11 H11 0.91(2) . ?
C12 C13 1.383(3) . ?
C12 C16 1.387(3) . ?
C13 C14 1.379(4) . ?
C13 H13 0.89(3) . ?
C14 H14 0.90(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.93(3) . ?
C16 H16 0.94(2) . ?
C17 H17 0.95(2) . ?
C18 C22 1.383(3) . ?
C18 C19 1.388(3) . ?
C19 C20 1.380(3) . ?
C19 H18 0.95(2) . ?
C20 H20 0.90(3) . ?
C21 C22 1.376(4) . ?
C21 H21 0.97(3) . ?
C22 H22 0.90(2) . ?

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
Mo Mo N2 94.47(5) 5_566 5_566 ?
Mo Mo N5 93.79(5) 5_566 . ?
N2 Mo N5 85.19(7) 5_566 . ?
Mo Mo N6 91.34(5) 5_566 5_566 ?
N2 Mo N6 88.77(7) 5_566 5_566 ?
N5 Mo N6 172.36(6) . 5_566 ?
Mo Mo N1 91.08(5) 5_566 . ?
N2 Mo N1 174.01(6) 5_566 . ?
N5 Mo N1 92.18(7) . . ?
N6 Mo N1 93.38(7) 5_566 . ?
C6 N1 C1 115.97(18) . . ?
C6 N1 Mo 116.70(14) . . ?
C1 N1 Mo 127.32(13) . . ?
C6 N2 C7 116.62(18) . . ?
C6 N2 Mo 116.69(14) . 5_566 ?
C7 N2 Mo 125.45(13) . 5_566 ?
C3 N3 C4 115.2(2) . . ?
C10 N4 C9 115.2(2) . . ?
C17 N5 C12 116.36(18) . . ?
C17 N5 Mo 116.30(15) . . ?
C12 N5 Mo 125.10(14) . . ?
C17 N6 C18 115.83(18) . . ?
C17 N6 Mo 117.61(14) . 5_566 ?
C18 N6 Mo 125.12(13) . 5_566 ?
C14 N7 C15 114.9(2) . . ?
C20 N8 C21 115.7(2) . . ?
C2 C1 C5 115.7(2) . . ?
C2 C1 N1 119.8(2) . . ?
C5 C1 N1 124.6(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 118.1(15) . . ?
C1 C2 H2 121.6(15) . . ?
N3 C3 C2 124.2(2) . . ?
N3 C3 H3 115.7(17) . . ?
C2 C3 H3 120.1(17) . . ?
N3 C4 C5 124.7(2) . . ?
N3 C4 H4 115.6(16) . . ?
C5 C4 H4 119.7(16) . . ?
C4 C5 C1 119.8(2) . . ?
C4 C5 H5 118.9(15) . . ?
C1 C5 H5 121.3(15) . . ?
N2 C6 N1 120.6(2) . . ?
N2 C6 H6 118.6(13) . . ?
N1 C6 H6 120.8(13) . . ?
C8 C7 C11 117.4(2) . . ?
C8 C7 N2 122.1(2) . . ?
C11 C7 N2 120.49(19) . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.2(16) . . ?
C7 C8 H8 121.0(16) . . ?
N4 C9 C8 124.7(2) . . ?
N4 C9 H9 115.1(17) . . ?
C8 C9 H9 120.2(17) . . ?
N4 C10 C11 124.8(2) . . ?
N4 C10 H10 116.0(17) . . ?
C11 C10 H10 119.1(17) . . ?
C10 C11 C7 119.0(2) . . ?
C10 C11 H11 120.8(15) . . ?
C7 C11 H11 120.2(15) . . ?
C13 C12 C16 116.3(2) . . ?
C13 C12 N5 122.9(2) . . ?
C16 C12 N5 120.7(2) . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 118.3(18) . . ?
C12 C13 H13 122.1(18) . . ?
N7 C14 C13 124.8(2) . . ?
N7 C14 H14 117.0(18) . . ?
C13 C14 H14 118.1(18) . . ?
N7 C15 C16 124.9(2) . . ?
N7 C15 H15 116.3(16) . . ?
C16 C15 H15 118.8(17) . . ?
C15 C16 C12 119.4(2) . . ?
C15 C16 H16 120.4(15) . . ?
C12 C16 H16 120.1(14) . . ?
N5 C17 N6 120.4(2) . . ?
N5 C17 H17 120.7(13) . . ?
N6 C17 H17 118.9(13) . . ?
C22 C18 C19 116.9(2) . . ?
C22 C18 N6 121.6(2) . . ?
C19 C18 N6 121.5(2) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H18 119.7(15) . . ?
C18 C19 H18 121.1(15) . . ?
N8 C20 C19 124.4(3) . . ?
N8 C20 H20 114.9(17) . . ?
C19 C20 H20 120.7(17) . . ?
N8 C21 C22 124.3(3) . . ?
N8 C21 H21 114.9(16) . . ?
C22 C21 H21 120.8(16) . . ?
C21 C22 C18 119.5(2) . . ?
C21 C22 H22 118.2(17) . . ?
C18 C22 H22 122.2(17) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 965985'
#######################################################################
#
#                 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            'C22.50 H20 Br2 Hg Mo N8 O0.50'
_chemical_formula_weight         866.82

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 '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                   14.9903(8)
_cell_length_b                   9.2196(5)
_cell_length_c                   20.0369(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.615(3)
_cell_angle_gamma                90.00
_cell_volume                     2712.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.73

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_exptl_absorpt_coefficient_mu    9.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1218
_exptl_absorpt_correction_T_max  0.6593
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39876
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5344
_reflns_number_gt                3862
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0701P)²+2.4888P] 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         5344
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Hg Hg 1.08587(2) 1.09906(4) 0.673203(18) 0.04721(15) Uani 1 1 d . . .
Mo Mo 0.54166(4) 1.06705(6) 0.53541(3) 0.02262(17) Uani 1 1 d . . .
Br1 Br 1.10390(10) 1.33307(14) 0.73302(7) 0.0887(4) Uani 1 1 d . . .
Br2 Br 1.16295(8) 0.93803(13) 0.60317(6) 0.0682(3) Uani 1 1 d . . .
N1 N 0.9298(4) 1.0594(7) 0.6253(4) 0.0381(17) Uani 1 1 d . . .
N2 N 0.6660(4) 0.9789(6) 0.5135(3) 0.0272(14) Uani 1 1 d . . .
N3 N 0.5749(4) 0.8447(6) 0.4304(3) 0.0269(14) Uani 1 1 d . . .
N4 N 0.5677(5) 0.5813(8) 0.2575(4) 0.0460(19) Uani 1 1 d . . .
N5 N 0.7420(6) 1.5628(9) 0.4818(5) 0.067(3) Uani 1 1 d . . .
N6 N 0.5451(4) 1.2304(6) 0.4584(3) 0.0312(15) Uani 1 1 d . . .
N7 N 0.4480(4) 1.0857(6) 0.3827(3) 0.0313(15) Uani 1 1 d . . .
N8 N 0.2618(8) 1.0563(11) 0.1944(5) 0.077(3) Uani 1 1 d . . .
C1 C 0.8636(6) 1.1574(9) 0.6199(4) 0.042(2) Uani 1 1 d . . .
H1A H 0.8769 1.2463 0.6416 0.051 Uiso 1 1 calc R . .
C2 C 0.7771(5) 1.1343(8) 0.5841(4) 0.0355(19) Uani 1 1 d . . .
H2A H 0.7334 1.2068 0.5816 0.043 Uiso 1 1 calc R . .
C3 C 0.7544(5) 1.0030(8) 0.5516(3) 0.0265(16) Uani 1 1 d . . .
C4 C 0.8220(6) 0.8999(8) 0.5593(4) 0.0360(19) Uani 1 1 d . . .
H4A H 0.8096 0.8084 0.5403 0.043 Uiso 1 1 calc R . .
C5 C 0.9077(6) 0.9318(8) 0.5950(4) 0.041(2) Uani 1 1 d . . .
H5A H 0.9526 0.8610 0.5984 0.050 Uiso 1 1 calc R . .
C6 C 0.6562(5) 0.8858(8) 0.4636(4) 0.0275(16) Uani 1 1 d . . .
H6A H 0.7077 0.8474 0.4511 0.033 Uiso 1 1 calc R . .
C7 C 0.5038(7) 0.5796(9) 0.2928(5) 0.044(2) Uani 1 1 d . . .
H7A H 0.4563 0.5143 0.2796 0.053 Uiso 1 1 calc R . .
C8 C 0.5008(6) 0.6672(8) 0.3486(4) 0.0344(18) Uani 1 1 d . . .
H8A H 0.4514 0.6637 0.3702 0.041 Uiso 1 1 calc R . .
C9 C 0.5729(5) 0.7597(8) 0.3712(4) 0.0300(17) Uani 1 1 d . . .
C10 C 0.6382(6) 0.7685(11) 0.3316(4) 0.053(2) Uani 1 1 d . . .
H10A H 0.6855 0.8350 0.3427 0.063 Uiso 1 1 calc R . .
C11 C 0.6338(7) 0.6801(12) 0.2761(5) 0.064(3) Uani 1 1 d . . .
H11A H 0.6785 0.6889 0.2502 0.077 Uiso 1 1 calc R . .
C12 C 0.7356(7) 1.4644(12) 0.4323(6) 0.067(3) Uani 1 1 d . . .
H12A H 0.7763 1.4699 0.4030 0.080 Uiso 1 1 calc R . .
C13 C 0.6713(6) 1.3540(10) 0.4223(5) 0.050(2) Uani 1 1 d . . .
H13A H 0.6698 1.2876 0.3871 0.060 Uiso 1 1 calc R . .
C14 C 0.6098(6) 1.3432(8) 0.4645(4) 0.0349(19) Uani 1 1 d . . .
C15 C 0.6163(7) 1.4468(9) 0.5149(4) 0.048(2) Uani 1 1 d . . .
H15A H 0.5757 1.4463 0.5444 0.057 Uiso 1 1 calc R . .
C16 C 0.6824(8) 1.5498(10) 0.5211(5) 0.060(3) Uani 1 1 d . . .
H16A H 0.6855 1.6167 0.5562 0.073 Uiso 1 1 calc R . .
C17 C 0.4978(5) 1.2047(8) 0.3958(4) 0.0326(18) Uani 1 1 d . . .
H17A H 0.4998 1.2708 0.3611 0.039 Uiso 1 1 calc R . .
C18 C 0.3392(11) 0.9757(12) 0.2061(6) 0.085(4) Uani 1 1 d . . .
H18A H 0.3514 0.9148 0.1721 0.102 Uiso 1 1 calc R . .
C19 C 0.4012(9) 0.9825(12) 0.2688(5) 0.078(4) Uani 1 1 d . . .
H19A H 0.4520 0.9221 0.2767 0.093 Uiso 1 1 calc R . .
C20 C 0.3878(6) 1.0759(9) 0.3179(4) 0.038(2) Uani 1 1 d . . .
C21 C 0.3120(7) 1.1627(16) 0.3029(5) 0.080(4) Uani 1 1 d . . .
H21A H 0.3011 1.2327 0.3337 0.096 Uiso 1 1 calc R . .
C22 C 0.2523(8) 1.1445(18) 0.2414(6) 0.095(5) Uani 1 1 d . . .
H22A H 0.2002 1.2019 0.2335 0.114 Uiso 1 1 calc R . .
C23 C 0.9952(18) 0.627(3) 0.4867(12) 0.078(7) Uani 0.50 1 d P . .
H23A H 1.0495 0.6854 0.4944 0.093 Uiso 0.50 1 d PR . .
H23B H 0.9453 0.6944 0.4756 0.093 Uiso 0.50 1 d PR . .
H23C H 0.9986 0.5664 0.4484 0.093 Uiso 0.50 1 d PR . .
O O 0.9854(13) 0.532(4) 0.5542(12) 0.159(11) Uani 0.50 1 d P . .


_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
Hg N1 2.372(6) . ?
Hg N4 2.425(7) 4_676 ?
Hg Br1 2.4564(13) . ?
Hg Br2 2.4821(12) . ?
Mo Mo 2.0948(11) 3_676 ?
Mo N7 2.145(6) 3_676 ?
Mo N2 2.157(6) . ?
Mo N3 2.161(6) 3_676 ?
Mo N6 2.164(6) . ?
N1 C1 1.330(10) . ?
N1 C5 1.334(10) . ?
N2 C6 1.303(9) . ?
N2 C3 1.407(9) . ?
N3 C6 1.321(9) . ?
N3 C9 1.416(9) . ?
N3 Mo 2.161(6) 3_676 ?
N4 C7 1.300(12) . ?
N4 C11 1.342(12) . ?
N4 Hg 2.425(7) 4_575 ?
N5 C16 1.311(14) . ?
N5 C12 1.333(14) . ?
N6 C17 1.332(9) . ?
N6 C14 1.410(10) . ?
N7 C17 1.323(9) . ?
N7 C20 1.427(9) . ?
N7 Mo 2.145(6) 3_676 ?
N8 C22 1.273(17) . ?
N8 C18 1.358(16) . ?
C1 C2 1.367(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.384(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(11) . ?
C4 C5 1.370(11) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.387(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.380(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.380(12) . ?
C10 C11 1.370(12) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.388(13) . ?
C12 H12A 0.9300 . ?
C13 C14 1.375(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.379(12) . ?
C15 C16 1.360(13) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.406(15) . ?
C18 H18A 0.9300 . ?
C19 C20 1.352(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.372(14) . ?
C21 C22 1.380(14) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 O 1.64(3) . ?
C23 O 1.74(4) 3_766 ?
C23 H23A 0.9598 . ?
C23 H23B 0.9601 . ?
C23 H23C 0.9600 . ?
O C23 1.74(4) 3_766 ?

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 Hg N4 86.4(2) . 4_676 ?
N1 Hg Br1 109.61(17) . . ?
N4 Hg Br1 106.20(19) 4_676 . ?
N1 Hg Br2 102.26(17) . . ?
N4 Hg Br2 96.56(19) 4_676 . ?
Br1 Hg Br2 141.55(5) . . ?
Mo Mo N7 94.15(16) 3_676 3_676 ?
Mo Mo N2 93.53(15) 3_676 . ?
N7 Mo N2 88.6(2) 3_676 . ?
Mo Mo N3 91.56(15) 3_676 3_676 ?
N7 Mo N3 86.7(2) 3_676 3_676 ?
N2 Mo N3 173.3(2) . 3_676 ?
Mo Mo N6 91.41(15) 3_676 . ?
N7 Mo N6 173.8(2) 3_676 . ?
N2 Mo N6 88.4(2) . . ?
N3 Mo N6 95.8(2) 3_676 . ?
C1 N1 C5 116.7(7) . . ?
C1 N1 Hg 125.9(5) . . ?
C5 N1 Hg 117.0(5) . . ?
C6 N2 C3 117.9(6) . . ?
C6 N2 Mo 115.8(5) . . ?
C3 N2 Mo 126.0(5) . . ?
C6 N3 C9 116.3(6) . . ?
C6 N3 Mo 117.0(5) . 3_676 ?
C9 N3 Mo 126.3(4) . 3_676 ?
C7 N4 C11 116.2(8) . . ?
C7 N4 Hg 124.7(6) . 4_575 ?
C11 N4 Hg 118.6(6) . 4_575 ?
C16 N5 C12 115.3(8) . . ?
C17 N6 C14 116.1(6) . . ?
C17 N6 Mo 117.5(5) . . ?
C14 N6 Mo 124.5(4) . . ?
C17 N7 C20 117.5(6) . . ?
C17 N7 Mo 116.1(5) . 3_676 ?
C20 N7 Mo 126.1(5) . 3_676 ?
C22 N8 C18 116.2(10) . . ?
N1 C1 C2 123.4(7) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 116.4(7) . . ?
C4 C3 N2 123.0(6) . . ?
C2 C3 N2 120.6(6) . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
N1 C5 C4 123.2(7) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
N2 C6 N3 121.8(7) . . ?
N2 C6 H6A 119.1 . . ?
N3 C6 H6A 119.1 . . ?
N4 C7 C8 125.4(8) . . ?
N4 C7 H7A 117.3 . . ?
C8 C7 H7A 117.3 . . ?
C9 C8 C7 118.3(8) . . ?
C9 C8 H8A 120.9 . . ?
C7 C8 H8A 120.9 . . ?
C10 C9 C8 116.5(7) . . ?
C10 C9 N3 123.4(7) . . ?
C8 C9 N3 120.0(7) . . ?
C11 C10 C9 120.6(8) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
N4 C11 C10 122.7(9) . . ?
N4 C11 H11A 118.6 . . ?
C10 C11 H11A 118.6 . . ?
N5 C12 C13 123.4(11) . . ?
N5 C12 H12A 118.3 . . ?
C13 C12 H12A 118.3 . . ?
C14 C13 C12 119.7(9) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C13 C14 C15 116.3(8) . . ?
C13 C14 N6 122.3(8) . . ?
C15 C14 N6 121.4(8) . . ?
C16 C15 C14 119.5(10) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
N5 C16 C15 125.6(10) . . ?
N5 C16 H16A 117.2 . . ?
C15 C16 H16A 117.2 . . ?
N7 C17 N6 120.5(7) . . ?
N7 C17 H17A 119.7 . . ?
N6 C17 H17A 119.7 . . ?
N8 C18 C19 121.2(11) . . ?
N8 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C20 C19 C18 120.7(11) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 116.8(9) . . ?
C19 C20 N7 122.8(8) . . ?
C21 C20 N7 120.4(8) . . ?
C20 C21 C22 118.9(12) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
N8 C22 C21 126.1(13) . . ?
N8 C22 H22A 117.0 . . ?
C21 C22 H22A 117.0 . . ?
O C23 O 89.1(17) . 3_766 ?
O C23 H23A 112.1 . . ?
O C23 H23A 109.3 3_766 . ?
O C23 H23B 109.9 . . ?
O C23 H23B 129.2 3_766 . ?
H23A C23 H23B 106.0 . . ?
O C23 H23C 111.7 . . ?
O C23 H23C 24.0 3_766 . ?
H23A C23 H23C 106.0 . . ?
H23B C23 H23C 110.9 . . ?
C23 O C23 90.9(17) . 3_766 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.183
_database_code_depnum_ccdc_archive 'CCDC 965986'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.50 H20 Hg I2 Mo N8 O0.50'
_chemical_formula_weight         960.80

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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                   15.3948(3)
_cell_length_b                   9.2721(2)
_cell_length_c                   20.2932(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0880(10)
_cell_angle_gamma                90.00
_cell_volume                     2821.45(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772
_exptl_absorpt_coefficient_mu    8.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1950
_exptl_absorpt_correction_T_max  0.4982
_exptl_absorpt_process_details   'sadabs, v2008/1(bruker axs, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21153
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5544
_reflns_number_gt                4620
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1090P)²+2.4902P] 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         5544
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.07960(2) 0.90793(4) 0.172892(18) 0.04572(16) Uani 1 1 d . . .
Mo Mo -0.45877(4) 0.93371(6) 0.03577(3) 0.02376(17) Uani 1 1 d . . .
I1 I 0.10425(7) 0.65510(9) 0.23294(5) 0.0861(3) Uani 1 1 d . . .
N1 N -0.0767(4) 0.9463(7) 0.1284(4) 0.0394(16) Uani 1 1 d . . .
C1 C -0.0998(6) 1.0755(8) 0.1001(5) 0.043(2) Uani 1 1 d . . .
H1A H -0.0565 1.1470 0.1049 0.051 Uiso 1 1 calc R . .
I2 I 0.15472(5) 1.07703(9) 0.09657(4) 0.0668(2) Uani 1 1 d . . .
N2 N -0.3374(4) 1.0213(6) 0.0153(3) 0.0292(13) Uani 1 1 d . . .
C2 C -0.1851(5) 1.1072(8) 0.0643(4) 0.0352(18) Uani 1 1 d . . .
H2A H -0.1990 1.1992 0.0469 0.042 Uiso 1 1 calc R . .
C3 C -0.2510(5) 0.9984(8) 0.0544(4) 0.0297(15) Uani 1 1 d . . .
N3 N -0.4274(4) 1.1562(6) -0.0687(3) 0.0272(12) Uani 1 1 d . . .
C4 C -0.2258(5) 0.8652(8) 0.0845(4) 0.0382(19) Uani 1 1 d . . .
H4A H -0.2670 0.7905 0.0802 0.046 Uiso 1 1 calc R . .
N4 N -0.4357(5) 1.4142(8) -0.2408(4) 0.0456(18) Uani 1 1 d . . .
C5 C -0.1394(5) 0.8451(9) 0.1208(5) 0.042(2) Uani 1 1 d . . .
H5A H -0.1242 0.7559 0.1412 0.050 Uiso 1 1 calc R . .
N5 N -0.2612(8) 1.0623(12) 0.3041(6) 0.079(3) Uani 1 1 d . . .
N6 N -0.4470(4) 1.0871(6) 0.1163(3) 0.0311(14) Uani 1 1 d . . .
C6 C -0.3462(5) 1.1130(7) -0.0352(4) 0.0256(14) Uani 1 1 d . . .
H6A H -0.2958 1.1482 -0.0477 0.031 Uiso 1 1 calc R . .
N7 N -0.5434(4) 1.2293(6) 0.0400(3) 0.0311(14) Uani 1 1 d . . .
C7 C -0.3696(6) 1.3196(12) -0.2203(5) 0.052(2) Uani 1 1 d . . .
H7A H -0.3249 1.3133 -0.2442 0.062 Uiso 1 1 calc R . .
N8 N -0.7338(7) 1.5645(9) 0.0146(6) 0.066(3) Uani 1 1 d . . .
C8 C -0.3652(6) 1.2309(11) -0.1650(5) 0.049(2) Uani 1 1 d . . .
H8A H -0.3185 1.1655 -0.1531 0.059 Uiso 1 1 calc R . .
C9 C -0.4289(5) 1.2376(7) -0.1273(4) 0.0314(16) Uani 1 1 d . . .
C10 C -0.5011(6) 1.3305(8) -0.1518(4) 0.0385(18) Uani 1 1 d . . .
H10A H -0.5491 1.3345 -0.1311 0.046 Uiso 1 1 calc R . .
C11 C -0.4995(6) 1.4157(9) -0.2074(5) 0.041(2) Uani 1 1 d . . .
H11A H -0.5469 1.4787 -0.2221 0.049 Uiso 1 1 calc R . .
C12 C -0.2546(9) 1.156(2) 0.2590(7) 0.098(5) Uani 1 1 d . . .
H12A H -0.2058 1.2179 0.2681 0.117 Uiso 1 1 calc R . .
C13 C -0.3154(8) 1.1715(18) 0.1976(6) 0.083(4) Uani 1 1 d . . .
H13A H -0.3082 1.2452 0.1682 0.100 Uiso 1 1 calc R . .
C14 C -0.3853(6) 1.0794(8) 0.1803(4) 0.0374(19) Uani 1 1 d . . .
C15 C -0.3964(10) 0.9824(12) 0.2304(6) 0.082(4) Uani 1 1 d . . .
H15A H -0.4456 0.9213 0.2231 0.098 Uiso 1 1 calc R . .
C16 C -0.3335(12) 0.9783(13) 0.2907(7) 0.096(5) Uani 1 1 d . . .
H16A H -0.3418 0.9136 0.3238 0.115 Uiso 1 1 calc R . .
C17 C -0.4937(5) 1.2077(8) 0.1017(4) 0.0343(17) Uani 1 1 d . . .
H17A H -0.4916 1.2776 0.1350 0.041 Uiso 1 1 calc R . .
C18 C -0.7263(7) 1.4675(12) 0.0622(8) 0.070(4) Uani 1 1 d . . .
H18A H -0.7660 1.4739 0.0904 0.085 Uiso 1 1 calc R . .
C19 C -0.6647(6) 1.3556(10) 0.0746(6) 0.050(2) Uani 1 1 d . . .
H19A H -0.6633 1.2911 0.1099 0.060 Uiso 1 1 calc R . .
C20 C -0.6060(5) 1.3430(7) 0.0332(4) 0.0339(18) Uani 1 1 d . . .
C21 C -0.6111(8) 1.4450(10) -0.0175(5) 0.054(3) Uani 1 1 d . . .
H21A H -0.5715 1.4439 -0.0459 0.064 Uiso 1 1 calc R . .
C22 C -0.6770(9) 1.5485(10) -0.0243(6) 0.068(4) Uani 1 1 d . . .
H22A H -0.6816 1.6133 -0.0599 0.082 Uiso 1 1 calc R . .
C23 C -0.032(2) 1.450(4) 0.0451(15) 0.123(16) Uani 0.50 1 d PD . .
H23A H -0.0865 1.4251 0.0578 0.147 Uiso 0.50 1 calc PR . .
H23B H -0.0307 1.5522 0.0375 0.147 Uiso 0.50 1 calc PR . .
H23C H 0.0179 1.4235 0.0807 0.147 Uiso 0.50 1 calc PR . .
O O -0.027(2) 1.374(3) -0.0164(15) 0.136(10) Uani 0.50 1 d PD . .


_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
Hg N1 2.397(6) . ?
Hg N4 2.455(7) 4_686 ?
Hg I1 2.6296(9) . ?
Hg I2 2.6468(9) . ?
Mo Mo 2.0965(11) 3_475 ?
Mo N6 2.144(6) . ?
Mo N7 2.162(6) 3_475 ?
Mo N2 2.162(6) . ?
Mo N3 2.178(6) 3_475 ?
N1 C5 1.330(11) . ?
N1 C1 1.341(10) . ?
C1 C2 1.381(11) . ?
C1 H1A 0.9300 . ?
N2 C6 1.314(9) . ?
N2 C3 1.402(9) . ?
C2 C3 1.412(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(10) . ?
N3 C6 1.341(9) . ?
N3 C9 1.403(9) . ?
N3 Mo 2.178(6) 3_475 ?
C4 C5 1.380(11) . ?
C4 H4A 0.9300 . ?
N4 C11 1.314(13) . ?
N4 C7 1.337(12) . ?
N4 Hg 2.455(7) 4_585 ?
C5 H5A 0.9300 . ?
N5 C12 1.283(19) . ?
N5 C16 1.335(19) . ?
N6 C17 1.327(9) . ?
N6 C14 1.426(10) . ?
C6 H6A 0.9300 . ?
N7 C17 1.327(10) . ?
N7 C20 1.413(9) . ?
N7 Mo 2.162(6) 3_475 ?
C7 C8 1.381(12) . ?
C7 H7A 0.9300 . ?
N8 C18 1.305(16) . ?
N8 C22 1.312(18) . ?
C8 C9 1.376(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.405(10) . ?
C10 C11 1.382(12) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.384(16) . ?
C12 H12A 0.9300 . ?
C13 C14 1.357(15) . ?
C13 H13A 0.9300 . ?
C14 C15 1.396(15) . ?
C15 C16 1.379(16) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.390(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.371(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.386(13) . ?
C21 C22 1.381(14) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 O 1.4501(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Hg N4 85.3(3) . 4_686 ?
N1 Hg I1 109.52(17) . . ?
N4 Hg I1 107.19(19) 4_686 . ?
N1 Hg I2 103.04(18) . . ?
N4 Hg I2 98.3(2) 4_686 . ?
I1 Hg I2 139.72(3) . . ?
Mo Mo N6 94.16(16) 3_475 . ?
Mo Mo N7 91.26(15) 3_475 3_475 ?
N6 Mo N7 173.8(2) . 3_475 ?
Mo Mo N2 93.50(16) 3_475 . ?
N6 Mo N2 88.3(3) . . ?
N7 Mo N2 88.4(2) 3_475 . ?
Mo Mo N3 91.93(15) 3_475 3_475 ?
N6 Mo N3 87.4(3) . 3_475 ?
N7 Mo N3 95.4(2) 3_475 3_475 ?
N2 Mo N3 173.3(2) . 3_475 ?
C5 N1 C1 117.8(7) . . ?
C5 N1 Hg 125.4(5) . . ?
C1 N1 Hg 116.1(6) . . ?
N1 C1 C2 122.9(8) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C6 N2 C3 117.2(6) . . ?
C6 N2 Mo 116.8(5) . . ?
C3 N2 Mo 125.8(5) . . ?
C1 C2 C3 119.3(7) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 N2 121.1(6) . . ?
C4 C3 C2 116.8(7) . . ?
N2 C3 C2 122.1(6) . . ?
C6 N3 C9 115.2(6) . . ?
C6 N3 Mo 116.8(5) . 3_475 ?
C9 N3 Mo 127.2(5) . 3_475 ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C11 N4 C7 116.8(8) . . ?
C11 N4 Hg 124.4(6) . 4_585 ?
C7 N4 Hg 118.3(6) . 4_585 ?
N1 C5 C4 123.6(7) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C12 N5 C16 116.6(10) . . ?
C17 N6 C14 117.5(6) . . ?
C17 N6 Mo 116.2(5) . . ?
C14 N6 Mo 125.8(5) . . ?
N2 C6 N3 120.6(6) . . ?
N2 C6 H6A 119.7 . . ?
N3 C6 H6A 119.7 . . ?
C17 N7 C20 116.1(6) . . ?
C17 N7 Mo 117.9(5) . 3_475 ?
C20 N7 Mo 124.8(5) . 3_475 ?
N4 C7 C8 122.5(9) . . ?
N4 C7 H7A 118.7 . . ?
C8 C7 H7A 118.7 . . ?
C18 N8 C22 114.1(9) . . ?
C9 C8 C7 121.0(8) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 N3 124.7(7) . . ?
C8 C9 C10 115.9(7) . . ?
N3 C9 C10 119.3(7) . . ?
C11 C10 C9 118.7(8) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
N4 C11 C10 124.7(8) . . ?
N4 C11 H11A 117.7 . . ?
C10 C11 H11A 117.7 . . ?
N5 C12 C13 124.4(13) . . ?
N5 C12 H12A 117.8 . . ?
C13 C12 H12A 117.8 . . ?
C14 C13 C12 120.2(13) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 115.9(9) . . ?
C13 C14 N6 122.0(9) . . ?
C15 C14 N6 121.9(8) . . ?
C16 C15 C14 119.1(12) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
N5 C16 C15 123.3(14) . . ?
N5 C16 H16A 118.3 . . ?
C15 C16 H16A 118.3 . . ?
N7 C17 N6 120.4(7) . . ?
N7 C17 H17A 119.8 . . ?
N6 C17 H17A 119.8 . . ?
N8 C18 C19 126.2(12) . . ?
N8 C18 H18A 116.9 . . ?
C19 C18 H18A 116.9 . . ?
C20 C19 C18 118.0(10) . . ?
C20 C19 H19A 121.0 . . ?
C18 C19 H19A 121.0 . . ?
C19 C20 C21 117.5(8) . . ?
C19 C20 N7 122.1(8) . . ?
C21 C20 N7 120.4(8) . . ?
C22 C21 C20 117.8(11) . . ?
C22 C21 H21A 121.1 . . ?
C20 C21 H21A 121.1 . . ?
N8 C22 C21 126.4(11) . . ?
N8 C22 H22A 116.8 . . ?
C21 C22 H22A 116.8 . . ?
O C23 H23A 109.5 . . ?
O C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.399
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.237
_database_code_depnum_ccdc_archive 'CCDC 965987'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 Cl7 Hg3.50 Mo2 N16'
_chemical_formula_weight         1930.98

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_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                   12.8206(7)
_cell_length_b                   12.7766(7)
_cell_length_c                   17.2962(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.517(2)
_cell_angle_gamma                90.00
_cell_volume                     2820.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.24

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1790
_exptl_absorpt_coefficient_mu    10.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1480
_exptl_absorpt_correction_T_max  0.2324
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      99(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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22370
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.99
_reflns_number_total             5535
_reflns_number_gt                4571
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0656P)²+104.3541P] 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         5535
_refine_ls_number_parameters     328
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1541
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.45586(4) 1.08075(4) 0.24624(3) 0.03385(18) Uani 1 1 d . . .
Hg2 Hg 0.5000 0.5000 0.0000 0.0323(2) Uani 1 2 d S . .
Hg3 Hg 0.7452(2) 0.6204(2) 0.15813(15) 0.0609(6) Uani 0.30 1 d P . .
Mo1 Mo 0.46744(7) 0.45696(7) 0.54344(5) 0.0144(2) Uani 1 1 d . . .
Cl1 Cl 0.5484(4) 1.1866(4) 0.3451(2) 0.0529(10) Uani 1 1 d . . .
Cl2 Cl 0.3220(4) 1.0761(5) 0.1453(3) 0.0757(15) Uani 1 1 d . . .
Cl3 Cl 0.6521(3) 0.6403(3) 0.0378(3) 0.0447(9) Uani 1 1 d . . .
Cl4 Cl 0.6677(16) 0.7397(15) 0.2321(10) 0.084(7) Uani 0.30 1 d P . .
N1 N 0.4244(10) 0.9314(10) 0.3209(8) 0.045(3) Uani 1 1 d D . .
N2 N 0.4125(8) 0.6634(8) 0.4575(6) 0.025(2) Uani 1 1 d . . .
N3 N 0.3392(8) 0.5644(8) 0.5498(6) 0.026(2) Uani 1 1 d . . .
N4 N 0.0948(19) 0.500(2) 0.6838(15) 0.028(5) Uiso 0.50 1 d P . 1
N4' N 0.078(2) 0.466(2) 0.6614(15) 0.033(6) Uiso 0.50 1 d P . 2
N5 N 0.4736(8) 0.4824(9) 0.1271(6) 0.026(2) Uani 1 1 d . . .
N6 N 0.4420(8) 0.4578(8) 0.3655(5) 0.022(2) Uani 1 1 d . . .
N7 N 0.3671(7) 0.3660(8) 0.4604(5) 0.020(2) Uani 1 1 d . . .
N8 N 0.1378(8) 0.1443(8) 0.5042(7) 0.029(2) Uani 1 1 d . . .
Cl5 Cl 0.815(2) 0.446(2) 0.1712(17) 0.050(6) Uiso 0.15 1 d P . 1
Cl5' Cl 0.732(3) 0.431(3) 0.192(2) 0.076(10) Uani 0.15 1 d P . 2
C1 C 0.396(3) 0.934(3) 0.394(2) 0.021(7) Uiso 0.33 1 d P A 1
H1A H 0.3786 1.0001 0.4140 0.025 Uiso 0.33 1 calc PR A 1
C2 C 0.388(2) 0.850(2) 0.4419(18) 0.011(6) Uiso 0.33 1 d P A 1
H2A H 0.3685 0.8574 0.4930 0.014 Uiso 0.33 1 calc PR A 1
C4 C 0.442(3) 0.742(3) 0.337(2) 0.021(7) Uiso 0.33 1 d P A 1
H4A H 0.4577 0.6750 0.3165 0.025 Uiso 0.33 1 calc PR A 1
C5 C 0.446(3) 0.832(3) 0.294(2) 0.019(7) Uiso 0.33 1 d P A 1
H5A H 0.4652 0.8261 0.2429 0.022 Uiso 0.33 1 calc PR A 1
C1' C 0.348(4) 0.899(4) 0.347(3) 0.051(12) Uiso 0.33 1 d P A 2
H1'A H 0.2851 0.9346 0.3296 0.061 Uiso 0.33 1 calc PR A 2
C2' C 0.337(5) 0.821(5) 0.394(3) 0.059(14) Uiso 0.33 1 d P A 2
H2'A H 0.2725 0.8139 0.4162 0.071 Uiso 0.33 1 calc PR A 2
C4' C 0.512(3) 0.777(3) 0.377(2) 0.029(8) Uiso 0.33 1 d P A 2
H4'A H 0.5725 0.7349 0.3889 0.035 Uiso 0.33 1 calc PR A 2
C5' C 0.515(4) 0.858(4) 0.328(3) 0.056(13) Uiso 0.33 1 d P A 2
H5'A H 0.5725 0.8677 0.2978 0.067 Uiso 0.33 1 calc PR A 2
C1" C 0.449(3) 0.943(4) 0.403(3) 0.051(13) Uiso 0.33 1 d PD A 3
H1"A H 0.4666 1.0096 0.4246 0.061 Uiso 0.33 1 calc PR A 3
C2" C 0.447(3) 0.857(4) 0.452(3) 0.047(12) Uiso 0.33 1 d PD A 3
H2"A H 0.4678 0.8611 0.5061 0.056 Uiso 0.33 1 calc PR A 3
C4" C 0.382(4) 0.760(6) 0.340(4) 0.071(17) Uiso 0.33 1 d PD A 3
H4"A H 0.3563 0.6982 0.3143 0.085 Uiso 0.33 1 calc PR A 3
C5" C 0.385(4) 0.852(5) 0.296(4) 0.058(14) Uiso 0.33 1 d PD A 3
H5"A H 0.3540 0.8517 0.2442 0.069 Uiso 0.33 1 calc PR A 3
C3 C 0.4109(10) 0.7548(10) 0.4136(7) 0.027(3) Uiso 1 1 d D . .
C6 C 0.3364(10) 0.6497(10) 0.5043(7) 0.026(3) Uiso 1 1 d . . .
H6A H 0.2815 0.6995 0.5054 0.031 Uiso 1 1 calc R . .
C9 C 0.259(2) 0.553(3) 0.5953(19) 0.024(8) Uiso 0.50 1 d P . 1
C10 C 0.278(3) 0.508(3) 0.668(2) 0.049(8) Uiso 0.50 1 d P . 1
H10A H 0.3475 0.4954 0.6895 0.059 Uiso 0.50 1 calc PR . 1
C11 C 0.192(3) 0.482(3) 0.712(2) 0.046(8) Uiso 0.50 1 d P . 1
H11A H 0.2050 0.4511 0.7619 0.055 Uiso 0.50 1 calc PR . 1
C12 C 0.384(3) 0.483(3) 0.153(2) 0.047(8) Uiso 0.50 1 d P B 1
H12A H 0.3238 0.4866 0.1166 0.056 Uiso 0.50 1 calc PR B 1
C13 C 0.370(3) 0.478(3) 0.233(2) 0.049(8) Uiso 0.50 1 d P B 1
H13A H 0.3013 0.4832 0.2486 0.059 Uiso 0.50 1 calc PR B 1
C15 C 0.550(3) 0.450(3) 0.255(2) 0.048(8) Uiso 0.50 1 d P B 1
H15A H 0.6105 0.4366 0.2899 0.058 Uiso 0.50 1 calc PR B 1
C16 C 0.556(3) 0.455(3) 0.1762(19) 0.045(7) Uiso 0.50 1 d P B 1
H16A H 0.6208 0.4381 0.1561 0.054 Uiso 0.50 1 calc PR B 1
C9' C 0.242(2) 0.533(3) 0.5796(19) 0.024(8) Uiso 0.50 1 d P . 2
C10' C 0.246(2) 0.441(2) 0.6248(17) 0.036(6) Uiso 0.50 1 d P . 2
H10B H 0.3060 0.3974 0.6277 0.043 Uiso 0.50 1 calc PR . 2
C11' C 0.161(3) 0.414(3) 0.665(2) 0.049(8) Uiso 0.50 1 d P . 2
H11B H 0.1661 0.3540 0.6976 0.059 Uiso 0.50 1 calc PR . 2
C12' C 0.4796(18) 0.5697(19) 0.1744(13) 0.020(5) Uiso 0.50 1 d P B 2
H12B H 0.4933 0.6358 0.1523 0.024 Uiso 0.50 1 calc PR B 2
C13' C 0.4667(19) 0.564(2) 0.2517(15) 0.026(5) Uiso 0.50 1 d P B 2
H13B H 0.4701 0.6259 0.2828 0.031 Uiso 0.50 1 calc PR B 2
C15' C 0.4315(17) 0.3834(18) 0.2318(13) 0.019(4) Uiso 0.50 1 d P B 2
H15B H 0.4094 0.3175 0.2497 0.023 Uiso 0.50 1 calc PR B 2
C16' C 0.4454(19) 0.395(2) 0.1578(15) 0.026(5) Uiso 0.50 1 d P B 2
H16B H 0.4344 0.3355 0.1248 0.031 Uiso 0.50 1 calc PR B 2
C14 C 0.4482(9) 0.4658(10) 0.2846(7) 0.022(2) Uiso 1 1 d . . .
C17 C 0.3744(9) 0.3857(10) 0.3868(7) 0.023(2) Uiso 1 1 d . . .
H17A H 0.3314 0.3487 0.3481 0.027 Uiso 1 1 calc R . .
C20 C 0.2902(9) 0.2912(10) 0.4767(7) 0.023(2) Uiso 1 1 d . . .
C18 C 0.224(3) 0.117(3) 0.471(2) 0.059(9) Uiso 0.50 1 d P . 1
H18A H 0.2307 0.0470 0.4539 0.070 Uiso 0.50 1 calc PR . 1
C19 C 0.304(3) 0.187(3) 0.460(2) 0.051(8) Uiso 0.50 1 d P . 1
H19A H 0.3667 0.1628 0.4412 0.061 Uiso 0.50 1 calc PR . 1
C21 C 0.195(2) 0.316(3) 0.5077(18) 0.042(7) Uiso 0.50 1 d P . 1
H21A H 0.1810 0.3863 0.5217 0.051 Uiso 0.50 1 calc PR . 1
C22 C 0.123(2) 0.241(2) 0.5175(16) 0.033(6) Uiso 0.50 1 d P . 1
H22A H 0.0578 0.2607 0.5353 0.040 Uiso 0.50 1 calc PR . 1
C18' C 0.118(2) 0.225(2) 0.4603(18) 0.040(7) Uiso 0.50 1 d P . 2
H18B H 0.0478 0.2342 0.4390 0.047 Uiso 0.50 1 calc PR . 2
C19' C 0.189(2) 0.299(2) 0.4415(16) 0.033(6) Uiso 0.50 1 d P . 2
H19B H 0.1692 0.3532 0.4056 0.040 Uiso 0.50 1 calc PR . 2
C21' C 0.3132(19) 0.2047(19) 0.5278(14) 0.022(5) Uiso 0.50 1 d P . 2
H21B H 0.3814 0.1950 0.5534 0.027 Uiso 0.50 1 calc PR . 2
C22' C 0.2352(19) 0.137(2) 0.5386(15) 0.026(5) Uiso 0.50 1 d P . 2
H22B H 0.2506 0.0805 0.5733 0.031 Uiso 0.50 1 calc PR . 2
C7 C 0.0747(11) 0.5475(12) 0.6152(10) 0.041(4) Uani 0.50 1 d P . 1
H7A H 0.0039 0.5600 0.5960 0.049 Uiso 0.50 1 calc PR . 1
C8 C 0.1537(12) 0.5793(13) 0.5711(9) 0.041(4) Uani 0.50 1 d P . 1
H8A H 0.1373 0.6187 0.5249 0.049 Uiso 0.50 1 calc PR . 1
C7' C 0.0747(11) 0.5475(12) 0.6152(10) 0.041(4) Uani 0.50 1 d P . 2
H7B H 0.0126 0.5884 0.6116 0.049 Uiso 0.50 1 calc PR . 2
C8' C 0.1537(12) 0.5793(13) 0.5711(9) 0.041(4) Uani 0.50 1 d P . 2
H8B H 0.1419 0.6349 0.5348 0.049 Uiso 0.50 1 calc PR . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N4' 2.33(2) 4_675 ?
Hg1 Cl2 2.328(5) . ?
Hg1 N1 2.361(12) . ?
Hg1 N4 2.40(2) 4_675 ?
Hg1 Cl1 2.402(4) . ?
Hg2 N5 2.268(10) . ?
Hg2 N5 2.268(10) 3_665 ?
Hg2 N8 2.550(10) 2 ?
Hg2 N8 2.550(10) 4_665 ?
Hg2 Cl3 2.684(4) 3_665 ?
Hg2 Cl3 2.684(4) . ?
Hg3 Cl4 2.279(16) . ?
Hg3 Cl3 2.311(5) . ?
Hg3 Cl5 2.40(3) . ?
Hg3 Cl5' 2.49(4) . ?
Hg3 C11 2.66(4) 3_666 ?
Hg3 Cl1 2.785(5) 2_645 ?
Mo1 Mo1 2.0990(18) 3_666 ?
Mo1 N3 2.152(10) . ?
Mo1 N6 2.159(10) 3_666 ?
Mo1 N7 2.171(9) . ?
Mo1 N2 2.177(11) 3_666 ?
Cl1 Hg3 2.785(5) 2_655 ?
N1 C1' 1.19(6) . ?
N1 C5" 1.19(6) . ?
N1 C1 1.35(4) . ?
N1 C5 1.39(4) . ?
N1 C1" 1.44(6) . ?
N1 C5' 1.49(6) . ?
N2 C6 1.338(16) . ?
N2 C3 1.393(16) . ?
N2 Mo1 2.177(11) 3_666 ?
N3 C6 1.343(16) . ?
N3 C9 1.36(3) . ?
N3 C9' 1.45(3) . ?
N4 C11 1.31(4) . ?
N4 C7 1.34(3) . ?
N4 Hg1 2.40(2) 4_576 ?
N4' C11' 1.25(4) . ?
N4' Hg1 2.33(2) 4_576 ?
N5 C12 1.27(4) . ?
N5 C16' 1.31(3) . ?
N5 C16 1.34(3) . ?
N5 C12' 1.38(3) . ?
N6 C17 1.340(15) . ?
N6 C14 1.414(15) . ?
N6 Mo1 2.159(10) 3_666 ?
N7 C17 1.310(15) . ?
N7 C20 1.421(15) . ?
N8 C22 1.27(3) . ?
N8 C18' 1.29(3) . ?
N8 C22' 1.33(3) . ?
N8 C18 1.34(4) . ?
N8 Hg2 2.550(10) 2_545 ?
Cl5 C11 2.23(4) 3_666 ?
C1 C2 1.36(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.35(3) . ?
C2 H2A 0.9500 . ?
C4 C5 1.37(5) . ?
C4 C3 1.43(4) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C1' C2' 1.30(8) . ?
C1' H1'A 0.9500 . ?
C2' C3 1.29(6) . ?
C2' H2'A 0.9500 . ?
C4' C5' 1.34(7) . ?
C4' C3 1.53(4) . ?
C4' H4'A 0.9500 . ?
C5' H5'A 0.9500 . ?
C1" C2" 1.39(7) . ?
C1" H1"A 0.9500 . ?
C2" C3 1.51(5) . ?
C2" H2"A 0.9500 . ?
C4" C3 1.29(7) . ?
C4" C5" 1.40(9) . ?
C4" H4"A 0.9500 . ?
C5" H5"A 0.9500 . ?
C6 H6A 0.9500 . ?
C9 C10 1.38(5) . ?
C9 C8 1.42(3) . ?
C10 C11 1.44(5) . ?
C10 H10A 0.9500 . ?
C11 Cl5 2.23(4) 3_666 ?
C11 Hg3 2.66(4) 3_666 ?
C11 H11A 0.9500 . ?
C12 C13 1.41(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.29(4) . ?
C13 H13A 0.9500 . ?
C15 C16 1.38(5) . ?
C15 C14 1.46(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C9' C10' 1.41(4) . ?
C10' C11' 1.40(4) . ?
C10' H10B 0.9500 . ?
C11' H11B 0.9500 . ?
C12' C13' 1.36(3) . ?
C12' H12B 0.9500 . ?
C13' C14 1.41(3) . ?
C13' H13B 0.9500 . ?
C15' C16' 1.32(3) . ?
C15' C14 1.40(3) . ?
C15' H15B 0.9500 . ?
C16' H16B 0.9500 . ?
C17 H17A 0.9500 . ?
C20 C19 1.38(4) . ?
C20 C19' 1.38(3) . ?
C20 C21 1.42(3) . ?
C20 C21' 1.43(3) . ?
C18 C19 1.38(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.36(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C18' C19' 1.37(4) . ?
C18' H18B 0.9500 . ?
C19' H19B 0.9500 . ?
C21' C22' 1.35(3) . ?
C21' H21B 0.9500 . ?
C22' H22B 0.9500 . ?
C7 C8 1.39(2) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?

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
N4' Hg1 Cl2 90.7(7) 4_675 . ?
N4' Hg1 N1 107.3(8) 4_675 . ?
Cl2 Hg1 N1 103.7(4) . . ?
N4' Hg1 N4 14.6(7) 4_675 4_675 ?
Cl2 Hg1 N4 100.2(6) . 4_675 ?
N1 Hg1 N4 94.1(7) . 4_675 ?
N4' Hg1 Cl1 106.1(6) 4_675 . ?
Cl2 Hg1 Cl1 145.68(19) . . ?
N1 Hg1 Cl1 99.5(4) . . ?
N4 Hg1 Cl1 103.0(6) 4_675 . ?
N5 Hg2 N5 180.0(6) . 3_665 ?
N5 Hg2 N8 86.1(4) . 2 ?
N5 Hg2 N8 93.9(4) 3_665 2 ?
N5 Hg2 N8 93.9(4) . 4_665 ?
N5 Hg2 N8 86.1(4) 3_665 4_665 ?
N8 Hg2 N8 180.000(1) 2 4_665 ?
N5 Hg2 Cl3 89.8(3) . 3_665 ?
N5 Hg2 Cl3 90.2(3) 3_665 3_665 ?
N8 Hg2 Cl3 89.5(3) 2 3_665 ?
N8 Hg2 Cl3 90.5(3) 4_665 3_665 ?
N5 Hg2 Cl3 90.2(3) . . ?
N5 Hg2 Cl3 89.8(3) 3_665 . ?
N8 Hg2 Cl3 90.5(3) 2 . ?
N8 Hg2 Cl3 89.5(3) 4_665 . ?
Cl3 Hg2 Cl3 180.00(18) 3_665 . ?
Cl4 Hg3 Cl3 102.5(5) . . ?
Cl4 Hg3 Cl5 138.3(8) . . ?
Cl3 Hg3 Cl5 110.0(7) . . ?
Cl4 Hg3 Cl5' 118.3(11) . . ?
Cl3 Hg3 Cl5' 106.0(9) . . ?
Cl5 Hg3 Cl5' 27.7(11) . . ?
Cl4 Hg3 C11 88.2(8) . 3_666 ?
Cl3 Hg3 C11 154.8(7) . 3_666 ?
Cl5 Hg3 C11 52.0(10) . 3_666 ?
Cl5' Hg3 C11 49.4(12) . 3_666 ?
Cl4 Hg3 Cl1 105.9(6) . 2_645 ?
Cl3 Hg3 Cl1 110.96(16) . 2_645 ?
Cl5 Hg3 Cl1 86.3(7) . 2_645 ?
Cl5' Hg3 Cl1 112.7(10) . 2_645 ?
C11 Hg3 Cl1 87.3(7) 3_666 2_645 ?
Mo1 Mo1 N3 93.5(3) 3_666 . ?
Mo1 Mo1 N6 92.0(3) 3_666 3_666 ?
N3 Mo1 N6 90.1(4) . 3_666 ?
Mo1 Mo1 N7 93.3(3) 3_666 . ?
N3 Mo1 N7 88.2(4) . . ?
N6 Mo1 N7 174.5(3) 3_666 . ?
Mo1 Mo1 N2 92.0(3) 3_666 3_666 ?
N3 Mo1 N2 174.2(4) . 3_666 ?
N6 Mo1 N2 91.8(4) 3_666 3_666 ?
N7 Mo1 N2 89.5(4) . 3_666 ?
Hg1 Cl1 Hg3 102.71(16) . 2_655 ?
Hg3 Cl3 Hg2 116.46(17) . . ?
C1' N1 C5" 60(3) . . ?
C1' N1 C1 49(3) . . ?
C5" N1 C1 102(3) . . ?
C1' N1 C5 90(3) . . ?
C5" N1 C5 36(2) . . ?
C1 N1 C5 114(2) . . ?
C1' N1 C1" 77(3) . . ?
C5" N1 C1" 119(4) . . ?
C1 N1 C1" 28.8(19) . . ?
C5 N1 C1" 113(3) . . ?
C1' N1 C5' 114(4) . . ?
C5" N1 C5' 78(3) . . ?
C1 N1 C5' 103(3) . . ?
C5 N1 C5' 43(2) . . ?
C1" N1 C5' 84(3) . . ?
C1' N1 Hg1 133(3) . . ?
C5" N1 Hg1 125(3) . . ?
C1 N1 Hg1 124.8(18) . . ?
C5 N1 Hg1 120.6(16) . . ?
C1" N1 Hg1 115(2) . . ?
C5' N1 Hg1 112(2) . . ?
C6 N2 C3 117.8(11) . . ?
C6 N2 Mo1 118.0(8) . 3_666 ?
C3 N2 Mo1 124.1(8) . 3_666 ?
C6 N3 C9 116.7(16) . . ?
C6 N3 C9' 117.2(15) . . ?
C9 N3 C9' 16.5(17) . . ?
C6 N3 Mo1 117.7(8) . . ?
C9 N3 Mo1 125.6(14) . . ?
C9' N3 Mo1 121.9(14) . . ?
C11 N4 C7 120(2) . . ?
C11 N4 Hg1 118(2) . 4_576 ?
C7 N4 Hg1 120.4(16) . 4_576 ?
C11' N4' Hg1 117(2) . 4_576 ?
C12 N5 C16' 64.3(19) . . ?
C12 N5 C16 118(2) . . ?
C16' N5 C16 75.5(19) . . ?
C12 N5 C12' 77.9(19) . . ?
C16' N5 C12' 117.0(17) . . ?
C16 N5 C12' 80.9(18) . . ?
C12 N5 Hg2 124.4(17) . . ?
C16' N5 Hg2 123.5(13) . . ?
C16 N5 Hg2 117.2(16) . . ?
C12' N5 Hg2 119.3(12) . . ?
C17 N6 C14 114.9(10) . . ?
C17 N6 Mo1 117.6(8) . 3_666 ?
C14 N6 Mo1 127.4(8) . 3_666 ?
C17 N7 C20 116.0(10) . . ?
C17 N7 Mo1 116.6(8) . . ?
C20 N7 Mo1 127.4(7) . . ?
C22 N8 C18' 46.2(18) . . ?
C22 N8 C22' 97.8(18) . . ?
C18' N8 C22' 115.9(19) . . ?
C22 N8 C18 118(2) . . ?
C18' N8 C18 94(2) . . ?
C22' N8 C18 53(2) . . ?
C22 N8 Hg2 126.0(14) . 2_545 ?
C18' N8 Hg2 117.8(15) . 2_545 ?
C22' N8 Hg2 125.5(13) . 2_545 ?
C18 N8 Hg2 113.5(19) . 2_545 ?
C11 Cl5 Hg3 69.9(12) 3_666 . ?
N1 C1 C2 126(3) . . ?
N1 C1 H1A 116.9 . . ?
C2 C1 H1A 116.9 . . ?
C3 C2 C1 117(3) . . ?
C3 C2 H2A 121.4 . . ?
C1 C2 H2A 121.4 . . ?
C5 C4 C3 115(3) . . ?
C5 C4 H4A 122.4 . . ?
C3 C4 H4A 122.4 . . ?
C4 C5 N1 125(3) . . ?
C4 C5 H5A 117.5 . . ?
N1 C5 H5A 117.5 . . ?
N1 C1' C2' 130(6) . . ?
N1 C1' H1'A 115.0 . . ?
C2' C1' H1'A 115.0 . . ?
C3 C2' C1' 123(5) . . ?
C3 C2' H2'A 118.5 . . ?
C1' C2' H2'A 118.5 . . ?
C5' C4' C3 119(4) . . ?
C5' C4' H4'A 120.5 . . ?
C3 C4' H4'A 120.5 . . ?
C4' C5' N1 118(4) . . ?
C4' C5' H5'A 121.1 . . ?
N1 C5' H5'A 121.1 . . ?
C2" C1" N1 120(5) . . ?
C2" C1" H1"A 119.8 . . ?
N1 C1" H1"A 119.8 . . ?
C1" C2" C3 116(4) . . ?
C1" C2" H2"A 122.0 . . ?
C3 C2" H2"A 122.0 . . ?
C3 C4" C5" 124(6) . . ?
C3 C4" H4"A 118.2 . . ?
C5" C4" H4"A 118.2 . . ?
N1 C5" C4" 124(6) . . ?
N1 C5" H5"A 118.2 . . ?
C4" C5" H5"A 118.2 . . ?
C2' C3 C4" 65(4) . . ?
C2' C3 C2 47(3) . . ?
C4" C3 C2 105(3) . . ?
C2' C3 N2 132(3) . . ?
C4" C3 N2 125(3) . . ?
C2 C3 N2 123.2(16) . . ?
C2' C3 C4 96(3) . . ?
C4" C3 C4 34(2) . . ?
C2 C3 C4 122(2) . . ?
N2 C3 C4 114.6(17) . . ?
C2' C3 C2" 75(3) . . ?
C4" C3 C2" 116(4) . . ?
C2 C3 C2" 30.3(17) . . ?
N2 C3 C2" 120(2) . . ?
C4 C3 C2" 114(2) . . ?
C2' C3 C4' 114(3) . . ?
C4" C3 C4' 76(3) . . ?
C2 C3 C4' 102(2) . . ?
N2 C3 C4' 114.6(18) . . ?
C4 C3 C4' 47(2) . . ?
C2" C3 C4' 77(2) . . ?
N2 C6 N3 118.7(11) . . ?
N2 C6 H6A 120.7 . . ?
N3 C6 H6A 120.7 . . ?
N3 C9 C10 120(3) . . ?
N3 C9 C8 124(2) . . ?
C10 C9 C8 117(3) . . ?
C9 C10 C11 120(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
N4 C11 C10 121(3) . . ?
N4 C11 Cl5 98(2) . 3_666 ?
C10 C11 Cl5 119(3) . 3_666 ?
N4 C11 Hg3 127(2) . 3_666 ?
C10 C11 Hg3 112(2) . 3_666 ?
Cl5 C11 Hg3 58.1(11) 3_666 3_666 ?
N4 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
Cl5 C11 H11A 50.7 3_666 . ?
Hg3 C11 H11A 9.4 3_666 . ?
N5 C12 C13 123(3) . . ?
N5 C12 H12A 118.3 . . ?
C13 C12 H12A 118.3 . . ?
C14 C13 C12 121(3) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C16 C15 C14 119(3) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
N5 C16 C15 121(3) . . ?
N5 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C10' C9' N3 116(2) . . ?
C11' C10' C9' 120(3) . . ?
C11' C10' H10B 120.1 . . ?
C9' C10' H10B 120.1 . . ?
N4' C11' C10' 123(3) . . ?
N4' C11' H11B 118.5 . . ?
C10' C11' H11B 118.5 . . ?
C13' C12' N5 122(2) . . ?
C13' C12' H12B 118.8 . . ?
N5 C12' H12B 118.8 . . ?
C12' C13' C14 119(2) . . ?
C12' C13' H13B 120.7 . . ?
C14 C13' H13B 120.7 . . ?
C16' C15' C14 122(2) . . ?
C16' C15' H15B 119.1 . . ?
C14 C15' H15B 119.1 . . ?
N5 C16' C15' 124(2) . . ?
N5 C16' H16B 118.0 . . ?
C15' C16' H16B 118.0 . . ?
C13 C14 C15' 64.8(19) . . ?
C13 C14 C13' 76.4(19) . . ?
C15' C14 C13' 115.5(16) . . ?
C13 C14 N6 125.7(19) . . ?
C15' C14 N6 125.0(14) . . ?
C13' C14 N6 119.4(14) . . ?
C13 C14 C15 116(2) . . ?
C15' C14 C15 75.8(17) . . ?
C13' C14 C15 78.1(18) . . ?
N6 C14 C15 118.2(17) . . ?
N7 C17 N6 120.5(11) . . ?
N7 C17 H17A 119.8 . . ?
N6 C17 H17A 119.8 . . ?
C19 C20 C19' 96(2) . . ?
C19 C20 C21 115(2) . . ?
C19' C20 C21 48.9(17) . . ?
C19 C20 N7 120.4(18) . . ?
C19' C20 N7 120.3(15) . . ?
C21 C20 N7 124.4(17) . . ?
C19 C20 C21' 50.1(18) . . ?
C19' C20 C21' 117.1(18) . . ?
C21 C20 C21' 94.2(18) . . ?
N7 C20 C21' 122.6(13) . . ?
N8 C18 C19 123(4) . . ?
N8 C18 H18A 118.5 . . ?
C19 C18 H18A 118.5 . . ?
C18 C19 C20 119(3) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
C22 C21 C20 121(3) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
N8 C22 C21 123(3) . . ?
N8 C22 H22A 118.4 . . ?
C21 C22 H22A 118.4 . . ?
N8 C18' C19' 127(3) . . ?
N8 C18' H18B 116.7 . . ?
C19' C18' H18B 116.7 . . ?
C18' C19' C20 117(3) . . ?
C18' C19' H19B 121.3 . . ?
C20 C19' H19B 121.3 . . ?
C22' C21' C20 118(2) . . ?
C22' C21' H21B 121.0 . . ?
C20 C21' H21B 121.0 . . ?
N8 C22' C21' 125(2) . . ?
N8 C22' H22B 117.6 . . ?
C21' C22' H22B 117.6 . . ?
N4 C7 C8 122.3(16) . . ?
N4 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C7 C8 C9 119.5(17) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.190
_refine_diff_density_min         -3.524
_refine_diff_density_rms         0.302
_database_code_depnum_ccdc_archive 'CCDC 965988'
