# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

loop_
_publ_author_name
'H.-C.Zur Loye'
A.M.Goforth
K.D.Gray
Yu.Li
K.D.Shimizu
;
M.D.Smith
;
C.-Y.Su

_publ_contact_author_name        'Professor Hans-Conrad zur Loye'
_publ_contact_author_address     
;
Chemistry and Biochemistry
University of South Carolina
631 Sumter Street
Columbia
SC
29208
UNITED STATES OF AMERICA
;

_publ_contact_author_email       ZURLOYE@MAIL.CHEM.SC.EDU

_publ_section_title              
;
The first ?two-over/two-under? (2O/2U) 2D weave structure
assembled from Hg-containing 1D coordination polymer chains
;

data_yhi2as
_database_code_CSD               207401

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H14 Hg I2 N4 O4'
_chemical_formula_weight         852.76

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'
I I -0.4742 1.8119 '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'

_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                   11.6675(7)
_cell_length_b                   12.2256(7)
_cell_length_c                   17.4437(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5100(10)
_cell_angle_gamma                90.00
_cell_volume                     2419.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    6781
_cell_measurement_theta_min      2.402
_cell_measurement_theta_max      26.392

_exptl_crystal_description       rhombus
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    8.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1090
_exptl_absorpt_correction_T_max  0.2603
_exptl_absorpt_process_details   '(SADABS, Bruker, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            18795
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         26.39
_reflns_number_total             4961
_reflns_number_gt                4172
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0212P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4961
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Hg Hg 0.711372(18) 0.309428(16) 0.396347(12) 0.03153(7) Uani 1 1 d . . .
I1 I 0.80447(3) 0.22232(3) 0.53695(2) 0.03544(10) Uani 1 1 d . . .
I2 I 0.52821(3) 0.31716(3) 0.27387(2) 0.04181(10) Uani 1 1 d . . .
C1 C 0.8429(4) 0.5367(4) 0.4812(3) 0.0328(12) Uani 1 1 d . . .
H1 H 0.8744 0.4851 0.5213 0.042(15) Uiso 1 1 calc R . .
C2 C 0.8735(5) 0.6449(4) 0.4946(3) 0.0333(12) Uani 1 1 d . . .
H2 H 0.9249 0.6666 0.5428 0.042(16) Uiso 1 1 calc R . .
C3 C 0.8292(4) 0.7217(4) 0.4373(3) 0.0287(11) Uani 1 1 d . . .
C4 C 0.7568(5) 0.6845(4) 0.3681(3) 0.0337(12) Uani 1 1 d . . .
H4 H 0.7253 0.7343 0.3267 0.053(18) Uiso 1 1 calc R . .
C5 C 0.7303(5) 0.5744(4) 0.3592(3) 0.0349(13) Uani 1 1 d . . .
H5 H 0.6804 0.5502 0.3111 0.058(18) Uiso 1 1 calc R . .
C6 C 0.8544(5) 0.8419(4) 0.4509(3) 0.0322(12) Uani 1 1 d . . .
H6A H 0.9233 0.8516 0.4959 0.035(14) Uiso 1 1 calc R . .
H6B H 0.8738 0.8744 0.4036 0.023(12) Uiso 1 1 calc R . .
C7 C 0.7081(4) 0.8756(4) 0.5337(3) 0.0271(11) Uani 1 1 d . . .
C8 C 0.5980(4) 0.9393(4) 0.5246(3) 0.0253(11) Uani 1 1 d . . .
C9 C 0.5799(4) 0.9961(4) 0.4541(3) 0.0249(10) Uani 1 1 d . . .
C10 C 0.6782(4) 0.9703(4) 0.4167(3) 0.0283(11) Uani 1 1 d . . .
C11 C 0.5198(4) 0.9416(4) 0.5733(3) 0.0277(11) Uani 1 1 d . . .
H11 H 0.5338 0.9032 0.6219 0.022(12) Uiso 1 1 calc R . .
N1 N 0.7715(4) 0.5007(3) 0.4153(2) 0.0301(10) Uani 1 1 d . . .
N2 N 0.7517(3) 0.8986(3) 0.4678(2) 0.0270(9) Uani 1 1 d . . .
O1 O 0.7526(3) 0.8126(3) 0.5854(2) 0.0337(8) Uani 1 1 d . . .
O2 O 0.6948(3) 1.0016(3) 0.3538(2) 0.0355(9) Uani 1 1 d . . .
C12 C 0.9187(5) 0.1823(4) 0.3331(3) 0.0302(12) Uani 1 1 d . . .
H12 H 0.8828 0.1236 0.3546 0.019(12) Uiso 1 1 calc R . .
C13 C 1.0118(4) 0.1595(4) 0.2996(3) 0.0291(11) Uani 1 1 d . . .
H13 H 1.0387 0.0864 0.2979 0.029(13) Uiso 1 1 calc R . .
C14 C 1.0664(4) 0.2444(4) 0.2682(3) 0.0266(11) Uani 1 1 d . . .
C15 C 1.0243(4) 0.3482(4) 0.2725(3) 0.0291(11) Uani 1 1 d . . .
H15 H 1.0596 0.4084 0.2522 0.043(15) Uiso 1 1 calc R . .
C16 C 0.9297(5) 0.3647(4) 0.3067(3) 0.0310(12) Uani 1 1 d . . .
H16 H 0.9010 0.4370 0.3088 0.045(16) Uiso 1 1 calc R . .
C17 C 1.1642(4) 0.2206(4) 0.2278(3) 0.0300(11) Uani 1 1 d . . .
H17A H 1.1951 0.2900 0.2112 0.029(13) Uiso 1 1 calc R . .
H17B H 1.2296 0.1827 0.2647 0.036(15) Uiso 1 1 calc R . .
C18 C 1.1567(4) 0.0454(4) 0.1474(3) 0.0289(11) Uani 1 1 d . . .
C19 C 1.0801(4) 0.0098(4) 0.0702(3) 0.0242(10) Uani 1 1 d . . .
C20 C 1.0049(4) 0.0955(4) 0.0389(3) 0.0250(11) Uani 1 1 d . . .
C21 C 1.0305(4) 0.1879(4) 0.0966(3) 0.0255(11) Uani 1 1 d . . .
C22 C 0.9227(4) 0.0894(4) -0.0317(3) 0.0271(11) Uani 1 1 d . . .
H22 H 0.8719 0.1485 -0.0523 0.018(11) Uiso 1 1 calc R . .
N3 N 0.8768(4) 0.2831(3) 0.3368(2) 0.0286(9) Uani 1 1 d . . .
N4 N 1.1194(3) 0.1519(3) 0.1591(2) 0.0261(9) Uani 1 1 d . . .
O3 O 1.2340(3) -0.0027(3) 0.1919(2) 0.0381(9) Uani 1 1 d . . .
O4 O 0.9829(3) 0.2758(3) 0.0931(2) 0.0342(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg 0.02455(12) 0.03987(11) 0.03124(12) -0.00179(9) 0.00869(9) 0.00162(9)
I1 0.0313(2) 0.04500(19) 0.03194(19) 0.00238(15) 0.01128(16) 0.00073(16)
I2 0.0283(2) 0.0552(2) 0.0389(2) 0.00076(17) 0.00177(17) -0.00153(17)
C1 0.025(3) 0.038(3) 0.033(3) 0.003(2) 0.003(2) 0.007(2)
C2 0.025(3) 0.041(3) 0.029(3) -0.002(2) -0.004(2) 0.000(2)
C3 0.019(3) 0.037(3) 0.032(3) -0.001(2) 0.010(2) 0.003(2)
C4 0.031(3) 0.038(3) 0.030(3) 0.001(2) 0.003(2) 0.006(2)
C5 0.033(3) 0.041(3) 0.028(3) -0.002(2) 0.002(2) 0.004(2)
C6 0.023(3) 0.038(3) 0.036(3) 0.000(2) 0.010(3) 0.000(2)
C7 0.023(3) 0.027(2) 0.029(3) -0.003(2) 0.001(2) -0.006(2)
C8 0.023(3) 0.026(2) 0.027(3) -0.002(2) 0.006(2) -0.003(2)
C9 0.020(3) 0.026(2) 0.029(3) -0.003(2) 0.007(2) -0.004(2)
C10 0.025(3) 0.025(2) 0.036(3) -0.004(2) 0.008(2) -0.004(2)
C11 0.032(3) 0.025(2) 0.026(3) 0.001(2) 0.006(2) -0.002(2)
N1 0.024(2) 0.038(2) 0.028(2) -0.0012(19) 0.0042(19) 0.0079(19)
N2 0.020(2) 0.029(2) 0.033(2) -0.0008(18) 0.0073(19) -0.0002(18)
O1 0.027(2) 0.0400(19) 0.032(2) 0.0028(16) 0.0037(17) 0.0018(16)
O2 0.035(2) 0.0386(19) 0.036(2) 0.0047(17) 0.0154(18) 0.0026(17)
C12 0.026(3) 0.038(3) 0.028(3) 0.000(2) 0.009(2) -0.004(2)
C13 0.025(3) 0.034(3) 0.027(3) -0.004(2) 0.005(2) 0.002(2)
C14 0.017(3) 0.039(3) 0.022(3) -0.004(2) 0.001(2) -0.001(2)
C15 0.022(3) 0.040(3) 0.026(3) -0.003(2) 0.006(2) -0.003(2)
C16 0.030(3) 0.036(3) 0.026(3) -0.003(2) 0.006(2) 0.000(2)
C17 0.019(3) 0.043(3) 0.028(3) -0.003(2) 0.005(2) 0.000(2)
C18 0.021(3) 0.039(3) 0.028(3) 0.002(2) 0.009(2) 0.005(2)
C19 0.016(3) 0.035(3) 0.024(3) 0.003(2) 0.008(2) 0.003(2)
C20 0.020(3) 0.033(2) 0.025(3) 0.004(2) 0.012(2) 0.003(2)
C21 0.018(3) 0.036(3) 0.024(3) 0.003(2) 0.008(2) -0.001(2)
C22 0.023(3) 0.034(3) 0.027(3) 0.006(2) 0.011(2) 0.009(2)
N3 0.021(2) 0.039(2) 0.027(2) -0.0004(18) 0.0086(19) 0.0011(19)
N4 0.018(2) 0.038(2) 0.023(2) 0.0005(18) 0.0067(18) 0.0037(18)
O3 0.027(2) 0.047(2) 0.035(2) -0.0011(17) -0.0029(17) 0.0120(18)
O4 0.036(2) 0.0326(18) 0.036(2) 0.0015(16) 0.0117(18) 0.0067(17)

_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 N3 2.417(4) . ?
Hg N1 2.442(4) . ?
Hg I2 2.6471(4) . ?
Hg I1 2.6618(4) . ?
C1 N1 1.327(6) . ?
C1 C2 1.375(7) . ?
C2 C3 1.380(7) . ?
C3 C4 1.380(7) . ?
C3 C6 1.507(7) . ?
C4 C5 1.381(7) . ?
C5 N1 1.335(6) . ?
C6 N2 1.472(6) . ?
C7 O1 1.207(5) . ?
C7 N2 1.390(6) . ?
C7 C8 1.478(7) . ?
C8 C11 1.384(6) . ?
C8 C9 1.385(6) . ?
C9 C11 1.379(7) 3_676 ?
C9 C10 1.480(7) . ?
C10 O2 1.218(6) . ?
C10 N2 1.393(6) . ?
C11 C9 1.379(7) 3_676 ?
C12 N3 1.333(6) . ?
C12 C13 1.377(7) . ?
C13 C14 1.394(7) . ?
C14 C15 1.370(7) . ?
C14 C17 1.504(7) . ?
C15 C16 1.386(7) . ?
C16 N3 1.344(6) . ?
C17 N4 1.458(6) . ?
C18 O3 1.197(6) . ?
C18 N4 1.402(6) . ?
C18 C19 1.498(7) . ?
C19 C22 1.383(6) 3_755 ?
C19 C20 1.393(6) . ?
C20 C22 1.375(6) . ?
C20 C21 1.497(6) . ?
C21 O4 1.204(5) . ?
C21 N4 1.388(6) . ?
C22 C19 1.383(6) 3_755 ?

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
N3 Hg N1 87.28(13) . . ?
N3 Hg I2 103.48(10) . . ?
N1 Hg I2 103.14(10) . . ?
N3 Hg I1 98.49(10) . . ?
N1 Hg I1 102.47(10) . . ?
I2 Hg I1 146.795(14) . . ?
N1 C1 C2 123.5(5) . . ?
C1 C2 C3 119.5(5) . . ?
C4 C3 C2 117.3(5) . . ?
C4 C3 C6 121.1(5) . . ?
C2 C3 C6 121.5(5) . . ?
C3 C4 C5 119.6(5) . . ?
N1 C5 C4 122.9(5) . . ?
N2 C6 C3 110.7(4) . . ?
O1 C7 N2 124.8(5) . . ?
O1 C7 C8 128.8(4) . . ?
N2 C7 C8 106.4(4) . . ?
C11 C8 C9 123.3(4) . . ?
C11 C8 C7 128.8(4) . . ?
C9 C8 C7 107.9(4) . . ?
C11 C9 C8 121.7(4) 3_676 . ?
C11 C9 C10 130.0(5) 3_676 . ?
C8 C9 C10 108.2(4) . . ?
O2 C10 N2 124.7(5) . . ?
O2 C10 C9 129.2(5) . . ?
N2 C10 C9 106.0(4) . . ?
C9 C11 C8 115.0(4) 3_676 . ?
C1 N1 C5 117.2(5) . . ?
C1 N1 Hg 122.5(3) . . ?
C5 N1 Hg 120.3(3) . . ?
C7 N2 C10 111.5(4) . . ?
C7 N2 C6 122.8(4) . . ?
C10 N2 C6 125.2(4) . . ?
N3 C12 C13 122.8(5) . . ?
C12 C13 C14 119.6(5) . . ?
C15 C14 C13 117.8(5) . . ?
C15 C14 C17 121.7(5) . . ?
C13 C14 C17 120.5(4) . . ?
C14 C15 C16 119.3(5) . . ?
N3 C16 C15 123.1(5) . . ?
N4 C17 C14 109.3(4) . . ?
O3 C18 N4 125.1(5) . . ?
O3 C18 C19 129.9(5) . . ?
N4 C18 C19 105.1(4) . . ?
C22 C19 C20 121.9(4) 3_755 . ?
C22 C19 C18 129.3(4) 3_755 . ?
C20 C19 C18 108.8(4) . . ?
C22 C20 C19 123.6(4) . . ?
C22 C20 C21 129.1(4) . . ?
C19 C20 C21 107.2(4) . . ?
O4 C21 N4 125.1(5) . . ?
O4 C21 C20 128.4(5) . . ?
N4 C21 C20 106.4(4) . . ?
C20 C22 C19 114.5(4) . 3_755 ?
C12 N3 C16 117.4(4) . . ?
C12 N3 Hg 118.9(3) . . ?
C16 N3 Hg 123.8(3) . . ?
C21 N4 C18 112.4(4) . . ?
C21 N4 C17 121.4(4) . . ?
C18 N4 C17 126.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.1(8) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C1 C2 C3 C6 176.3(5) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C6 C3 C4 C5 -176.4(5) . . . . ?
C3 C4 C5 N1 0.2(8) . . . . ?
C4 C3 C6 N2 74.6(6) . . . . ?
C2 C3 C6 N2 -102.8(5) . . . . ?
O1 C7 C8 C11 -0.2(8) . . . . ?
N2 C7 C8 C11 177.7(4) . . . . ?
O1 C7 C8 C9 -177.2(5) . . . . ?
N2 C7 C8 C9 0.7(5) . . . . ?
C11 C8 C9 C11 -1.0(8) . . . 3_676 ?
C7 C8 C9 C11 176.1(4) . . . 3_676 ?
C11 C8 C9 C10 -177.4(4) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C11 C9 C10 O2 2.6(8) 3_676 . . . ?
C8 C9 C10 O2 178.6(5) . . . . ?
C11 C9 C10 N2 -176.3(5) 3_676 . . . ?
C8 C9 C10 N2 -0.3(5) . . . . ?
C9 C8 C11 C9 1.0(7) . . . 3_676 ?
C7 C8 C11 C9 -175.6(4) . . . 3_676 ?
C2 C1 N1 C5 1.3(7) . . . . ?
C2 C1 N1 Hg -176.9(4) . . . . ?
C4 C5 N1 C1 -1.4(7) . . . . ?
C4 C5 N1 Hg 176.9(4) . . . . ?
N3 Hg N1 C1 -92.7(4) . . . . ?
I2 Hg N1 C1 164.1(3) . . . . ?
I1 Hg N1 C1 5.4(4) . . . . ?
N3 Hg N1 C5 89.1(4) . . . . ?
I2 Hg N1 C5 -14.1(4) . . . . ?
I1 Hg N1 C5 -172.8(3) . . . . ?
O1 C7 N2 C10 177.1(4) . . . . ?
C8 C7 N2 C10 -0.9(5) . . . . ?
O1 C7 N2 C6 4.4(7) . . . . ?
C8 C7 N2 C6 -173.6(4) . . . . ?
O2 C10 N2 C7 -178.2(4) . . . . ?
C9 C10 N2 C7 0.8(5) . . . . ?
O2 C10 N2 C6 -5.8(7) . . . . ?
C9 C10 N2 C6 173.2(4) . . . . ?
C3 C6 N2 C7 63.2(6) . . . . ?
C3 C6 N2 C10 -108.4(5) . . . . ?
N3 C12 C13 C14 0.4(8) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C12 C13 C14 C17 -177.0(5) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C17 C14 C15 C16 176.5(4) . . . . ?
C14 C15 C16 N3 0.5(7) . . . . ?
C15 C14 C17 N4 -115.1(5) . . . . ?
C13 C14 C17 N4 61.9(6) . . . . ?
O3 C18 C19 C22 2.0(9) . . . 3_755 ?
N4 C18 C19 C22 -178.1(4) . . . 3_755 ?
O3 C18 C19 C20 -178.3(5) . . . . ?
N4 C18 C19 C20 1.7(5) . . . . ?
C22 C19 C20 C22 0.0(8) 3_755 . . . ?
C18 C19 C20 C22 -179.7(4) . . . . ?
C22 C19 C20 C21 178.8(4) 3_755 . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C22 C20 C21 O4 0.9(8) . . . . ?
C19 C20 C21 O4 -177.8(5) . . . . ?
C22 C20 C21 N4 178.6(4) . . . . ?
C19 C20 C21 N4 -0.1(5) . . . . ?
C19 C20 C22 C19 0.0(7) . . . 3_755 ?
C21 C20 C22 C19 -178.5(4) . . . 3_755 ?
C13 C12 N3 C16 -0.5(7) . . . . ?
C13 C12 N3 Hg 179.3(4) . . . . ?
C15 C16 N3 C12 0.0(7) . . . . ?
C15 C16 N3 Hg -179.8(4) . . . . ?
N1 Hg N3 C12 159.2(4) . . . . ?
I2 Hg N3 C12 -97.9(4) . . . . ?
I1 Hg N3 C12 57.0(4) . . . . ?
N1 Hg N3 C16 -21.0(4) . . . . ?
I2 Hg N3 C16 81.9(4) . . . . ?
I1 Hg N3 C16 -123.2(4) . . . . ?
O4 C21 N4 C18 179.1(5) . . . . ?
C20 C21 N4 C18 1.3(5) . . . . ?
O4 C21 N4 C17 -0.3(7) . . . . ?
C20 C21 N4 C17 -178.1(4) . . . . ?
O3 C18 N4 C21 178.1(5) . . . . ?
C19 C18 N4 C21 -1.8(5) . . . . ?
O3 C18 N4 C17 -2.5(8) . . . . ?
C19 C18 N4 C17 177.6(4) . . . . ?
C14 C17 N4 C21 62.2(6) . . . . ?
C14 C17 N4 C18 -117.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.533
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.159