# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_dcb106_0m
_database_code_depnum_ccdc_archive 'CCDC 1484423'
_audit_update_record             
;
2016-06-10 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

#=====================================================================  
_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
"aqua-(2,6-bis(2-pyridylmethoxymethyl)pyridine-N,N',N'',O,O')zinc(ii) diperchlorate"
_chemical_name_common            ?
_chemical_melting_point          503
_chemical_formula_moiety         'C19 H21 N3 O3 Zn, 2(Cl O4)'
_chemical_formula_sum            'C19 H21 Cl2 N3 O11 Zn'
_chemical_formula_weight         603.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   12.7292(2)
_cell_length_b                   12.9161(2)
_cell_length_c                   14.7031(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.6515(7)
_cell_angle_gamma                90
_cell_volume                     2290.40(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      4.01
_cell_measurement_theta_max      69.73

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    4.253
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.587
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4162
_exptl_absorpt_correction_T_max  0.6168
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26288
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.008
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             3991
_reflns_number_gt                3854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.6 (CCDC, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+2.0913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3991
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.04515(2) 0.32299(2) 0.20479(2) 0.01252(9) Uani 1 1 d . . . . .
O1 O 0.14772(11) 0.18416(10) 0.22257(10) 0.0167(3) Uani 1 1 d . . . . .
O2 O -0.10554(10) 0.40966(10) 0.24111(9) 0.0150(3) Uani 1 1 d . . . . .
O1W O -0.06891(12) 0.35295(12) 0.07450(10) 0.0204(3) Uani 1 1 d . . . . .
H1W H -0.055(2) 0.332(2) 0.036(2) 0.025 Uiso 1 1 d . U . . .
H2W H -0.137(2) 0.3328(19) 0.0699(17) 0.025 Uiso 1 1 d . U . . .
N1 N 0.16669(12) 0.35785(12) 0.13948(11) 0.0153(3) Uani 1 1 d . . . . .
N2 N -0.03837(12) 0.20917(12) 0.25340(11) 0.0132(3) Uani 1 1 d . . . . .
N3 N 0.11812(13) 0.41339(12) 0.32411(11) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.17089(16) 0.45141(16) 0.09982(15) 0.0224(4) Uani 1 1 d . . . . .
H1 H 0.1156 0.5012 0.0987 0.027 Uiso 1 1 calc R U . . .
C2 C 0.25229(17) 0.47729(17) 0.06092(15) 0.0252(4) Uani 1 1 d . . . . .
H2 H 0.2528 0.5437 0.0333 0.030 Uiso 1 1 calc R U . . .
C3 C 0.33374(16) 0.40503(16) 0.06260(14) 0.0204(4) Uani 1 1 d . . . . .
H3 H 0.3910 0.4211 0.0364 0.024 Uiso 1 1 calc R U . . .
C4 C 0.32961(16) 0.30937(15) 0.10312(14) 0.0190(4) Uani 1 1 d . . . . .
H4 H 0.3847 0.2587 0.1058 0.023 Uiso 1 1 calc R U . . .
C5 C 0.24421(15) 0.28786(14) 0.13989(13) 0.0150(4) Uani 1 1 d . . . . .
C6 C 0.23491(16) 0.18284(15) 0.18090(16) 0.0202(4) Uani 1 1 d . . . . .
H6A H 0.2190 0.1300 0.1295 0.024 Uiso 1 1 calc R U . . .
H6B H 0.3059 0.1646 0.2304 0.024 Uiso 1 1 calc R U . . .
C7 C 0.08612(16) 0.08977(14) 0.21207(14) 0.0160(4) Uani 1 1 d . . . . .
H7A H 0.1337 0.0338 0.2496 0.019 Uiso 1 1 calc R U . . .
H7B H 0.0589 0.0687 0.1438 0.019 Uiso 1 1 calc R U . . .
C8 C -0.01015(15) 0.10943(14) 0.24855(13) 0.0138(4) Uani 1 1 d . . . . .
C9 C -0.06504(15) 0.02876(15) 0.27598(13) 0.0163(4) Uani 1 1 d . . . . .
H9 H -0.0434 -0.0410 0.2719 0.020 Uiso 1 1 calc R U . . .
C10 C -0.15251(15) 0.05230(15) 0.30953(13) 0.0167(4) Uani 1 1 d . . . . .
H10 H -0.1918 -0.0014 0.3288 0.020 Uiso 1 1 calc R U . . .
C11 C -0.18192(15) 0.15496(15) 0.31469(13) 0.0164(4) Uani 1 1 d . . . . .
H11 H -0.2421 0.1725 0.3368 0.020 Uiso 1 1 calc R U . . .
C12 C -0.12225(14) 0.23144(14) 0.28708(12) 0.0137(4) Uani 1 1 d . . . . .
C13 C -0.14616(15) 0.34347(14) 0.30086(13) 0.0148(4) Uani 1 1 d . . . . .
H13A H -0.2272 0.3533 0.2851 0.018 Uiso 1 1 calc R U . . .
H13B H -0.1107 0.3628 0.3690 0.018 Uiso 1 1 calc R U . . .
C14 C -0.05686(15) 0.50367(14) 0.28788(14) 0.0174(4) Uani 1 1 d . . . . .
H14A H -0.1030 0.5319 0.3250 0.021 Uiso 1 1 calc R U . . .
H14B H -0.0546 0.5556 0.2390 0.021 Uiso 1 1 calc R U . . .
C15 C 0.05935(15) 0.48418(14) 0.35456(13) 0.0148(4) Uani 1 1 d . . . . .
C16 C 0.10376(16) 0.53704(14) 0.44016(14) 0.0181(4) Uani 1 1 d . . . . .
H16 H 0.0607 0.5866 0.4604 0.022 Uiso 1 1 calc R U . . .
C17 C 0.21237(16) 0.51656(16) 0.49612(14) 0.0203(4) Uani 1 1 d . . . . .
H17 H 0.2447 0.5521 0.5550 0.024 Uiso 1 1 calc R U . . .
C18 C 0.27272(16) 0.44373(15) 0.46482(14) 0.0191(4) Uani 1 1 d . . . . .
H18 H 0.3472 0.4285 0.5018 0.023 Uiso 1 1 calc R U . . .
C19 C 0.22302(15) 0.39361(15) 0.37909(14) 0.0165(4) Uani 1 1 d . . . . .
H19 H 0.2644 0.3432 0.3580 0.020 Uiso 1 1 calc R U . . .
Cl1 Cl 0.52229(4) 0.28535(3) 0.39896(3) 0.01804(11) Uani 1 1 d . . . . .
O3 O 0.52799(15) 0.33374(15) 0.48902(12) 0.0399(4) Uani 1 1 d . . . . .
O4 O 0.47836(17) 0.18287(13) 0.40046(14) 0.0473(5) Uani 1 1 d . . . . .
O5 O 0.44954(12) 0.34312(13) 0.32155(11) 0.0297(3) Uani 1 1 d . . . . .
O6 O 0.63050(13) 0.28145(14) 0.39055(13) 0.0369(4) Uani 1 1 d . . . . .
Cl2 Cl 0.11780(3) 0.21847(3) 0.55453(3) 0.01616(11) Uani 1 1 d . . . . .
O7 O 0.10097(13) 0.22199(15) 0.64619(11) 0.0360(4) Uani 1 1 d . . . . .
O8 O 0.08274(15) 0.12013(12) 0.51029(13) 0.0376(4) Uani 1 1 d . . . . .
O9 O 0.05535(12) 0.29911(12) 0.49420(11) 0.0285(3) Uani 1 1 d . . . . .
O10 O 0.23435(12) 0.23388(13) 0.56721(13) 0.0339(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1W 2.0369(14) . ?
Zn1 N3 2.0643(15) . ?
Zn1 N2 2.0707(15) . ?
Zn1 N1 2.1139(15) . ?
Zn1 O1 2.1840(13) . ?
Zn1 O2 2.4234(12) . ?
O1 C6 1.429(2) . ?
O1 C7 1.431(2) . ?
O2 C14 1.435(2) . ?
O2 C13 1.435(2) . ?
O1W H1W 0.71(3) . ?
O1W H2W 0.88(3) . ?
N1 C5 1.337(3) . ?
N1 C1 1.350(3) . ?
N2 C12 1.344(2) . ?
N2 C8 1.345(2) . ?
N3 C15 1.346(2) . ?
N3 C19 1.346(2) . ?
C1 C2 1.375(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.504(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.508(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.384(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.506(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.512(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.384(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
Cl1 O6 1.4227(15) . ?
Cl1 O5 1.4267(15) . ?
Cl1 O4 1.4398(17) . ?
Cl1 O3 1.4449(17) . ?
Cl2 O7 1.4314(16) . ?
Cl2 O8 1.4318(16) . ?
Cl2 O9 1.4326(15) . ?
Cl2 O10 1.4485(14) . ?

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
O1W Zn1 N3 133.11(6) . . ?
O1W Zn1 N2 99.74(6) . . ?
N3 Zn1 N2 104.44(6) . . ?
O1W Zn1 N1 86.41(6) . . ?
N3 Zn1 N1 94.00(6) . . ?
N2 Zn1 N1 147.05(6) . . ?
O1W Zn1 O1 119.18(6) . . ?
N3 Zn1 O1 105.87(6) . . ?
N2 Zn1 O1 74.28(5) . . ?
N1 Zn1 O1 74.51(5) . . ?
O1W Zn1 O2 75.11(5) . . ?
N3 Zn1 O2 73.99(5) . . ?
N2 Zn1 O2 73.86(5) . . ?
N1 Zn1 O2 138.38(5) . . ?
O1 Zn1 O2 146.92(5) . . ?
C6 O1 C7 114.68(14) . . ?
C6 O1 Zn1 118.36(11) . . ?
C7 O1 Zn1 113.61(10) . . ?
C14 O2 C13 113.30(13) . . ?
C14 O2 Zn1 104.22(10) . . ?
C13 O2 Zn1 108.97(10) . . ?
Zn1 O1W H1W 114(2) . . ?
Zn1 O1W H2W 113.7(16) . . ?
H1W O1W H2W 109(3) . . ?
C5 N1 C1 118.42(16) . . ?
C5 N1 Zn1 120.02(13) . . ?
C1 N1 Zn1 121.51(13) . . ?
C12 N2 C8 118.78(16) . . ?
C12 N2 Zn1 122.09(12) . . ?
C8 N2 Zn1 119.10(12) . . ?
C15 N3 C19 118.65(16) . . ?
C15 N3 Zn1 121.35(13) . . ?
C19 N3 Zn1 119.57(12) . . ?
N1 C1 C2 122.43(19) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.12(19) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.55(18) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.34(18) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.13(18) . . ?
N1 C5 C6 117.31(16) . . ?
C4 C5 C6 120.55(17) . . ?
O1 C6 C5 109.42(15) . . ?
O1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
O1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
O1 C7 C8 107.33(14) . . ?
O1 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N2 C8 C9 122.48(17) . . ?
N2 C8 C7 116.17(16) . . ?
C9 C8 C7 121.34(17) . . ?
C8 C9 C10 118.40(18) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 119.36(17) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 118.92(17) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N2 C12 C11 122.05(17) . . ?
N2 C12 C13 118.29(16) . . ?
C11 C12 C13 119.54(16) . . ?
O2 C13 C12 111.23(14) . . ?
O2 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
O2 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
O2 C14 C15 110.67(15) . . ?
O2 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C16 121.94(17) . . ?
N3 C15 C14 115.49(16) . . ?
C16 C15 C14 122.56(16) . . ?
C15 C16 C17 118.97(18) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 119.06(18) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 118.86(18) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N3 C19 C18 122.51(17) . . ?
N3 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
O6 Cl1 O5 110.40(10) . . ?
O6 Cl1 O4 111.12(12) . . ?
O5 Cl1 O4 109.68(11) . . ?
O6 Cl1 O3 109.19(11) . . ?
O5 Cl1 O3 109.54(10) . . ?
O4 Cl1 O3 106.83(12) . . ?
O7 Cl2 O8 109.70(11) . . ?
O7 Cl2 O9 109.84(10) . . ?
O8 Cl2 O9 109.46(10) . . ?
O7 Cl2 O10 109.26(10) . . ?
O8 Cl2 O10 109.75(10) . . ?
O9 Cl2 O10 108.82(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.6(3) . . . . ?
Zn1 N1 C1 C2 176.94(16) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C1 N1 C5 C4 1.6(3) . . . . ?
Zn1 N1 C5 C4 -176.03(14) . . . . ?
C1 N1 C5 C6 -177.58(17) . . . . ?
Zn1 N1 C5 C6 4.8(2) . . . . ?
C3 C4 C5 N1 -1.6(3) . . . . ?
C3 C4 C5 C6 177.53(18) . . . . ?
C7 O1 C6 C5 144.40(16) . . . . ?
Zn1 O1 C6 C5 5.9(2) . . . . ?
N1 C5 C6 O1 -6.8(2) . . . . ?
C4 C5 C6 O1 174.05(17) . . . . ?
C6 O1 C7 C8 -172.99(15) . . . . ?
Zn1 O1 C7 C8 -32.51(17) . . . . ?
C12 N2 C8 C9 0.7(3) . . . . ?
Zn1 N2 C8 C9 -177.33(14) . . . . ?
C12 N2 C8 C7 -178.77(15) . . . . ?
Zn1 N2 C8 C7 3.2(2) . . . . ?
O1 C7 C8 N2 19.7(2) . . . . ?
O1 C7 C8 C9 -159.78(16) . . . . ?
N2 C8 C9 C10 0.1(3) . . . . ?
C7 C8 C9 C10 179.56(16) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C8 N2 C12 C11 -1.5(3) . . . . ?
Zn1 N2 C12 C11 176.44(13) . . . . ?
C8 N2 C12 C13 174.38(15) . . . . ?
Zn1 N2 C12 C13 -7.6(2) . . . . ?
C10 C11 C12 N2 1.5(3) . . . . ?
C10 C11 C12 C13 -174.34(17) . . . . ?
C14 O2 C13 C12 -140.41(15) . . . . ?
Zn1 O2 C13 C12 -24.89(16) . . . . ?
N2 C12 C13 O2 23.3(2) . . . . ?
C11 C12 C13 O2 -160.64(16) . . . . ?
C13 O2 C14 C15 78.83(18) . . . . ?
Zn1 O2 C14 C15 -39.48(15) . . . . ?
C19 N3 C15 C16 0.2(3) . . . . ?
Zn1 N3 C15 C16 172.63(13) . . . . ?
C19 N3 C15 C14 178.76(16) . . . . ?
Zn1 N3 C15 C14 -8.8(2) . . . . ?
O2 C14 C15 N3 35.7(2) . . . . ?
O2 C14 C15 C16 -145.74(17) . . . . ?
N3 C15 C16 C17 0.2(3) . . . . ?
C14 C15 C16 C17 -178.24(17) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C15 N3 C19 C18 -0.6(3) . . . . ?
Zn1 N3 C19 C18 -173.14(14) . . . . ?
C17 C18 C19 N3 0.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O3 0.71(3) 2.57(3) 3.148(2) 140(3) 4_565
O1W H1W O4 0.71(3) 2.17(3) 2.848(3) 162(3) 4_565
O1W H2W O10 0.88(3) 1.84(3) 2.715(2) 169(2) 4_565

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/5


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method CH3CN/mesitylene
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pbca
_database_code_depnum_ccdc_archive 'CCDC 1484424'
_audit_update_record             
;
2016-06-10 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

#=====================================================================   
_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
"aqua-(perchlorato-O)(2,6-bis(2-pyridylmethoxymethyl)pyridine-N,N',N'',O,O') cadmium(ii) perchlorate"
_chemical_name_common            ?
_chemical_melting_point          494
_chemical_formula_moiety         'C19 H21 Cd Cl N3 O7, Cl O4'
_chemical_formula_sum            'C19 H21 Cd Cl2 N3 O11'
_chemical_formula_weight         650.69

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.0993(2)
_cell_length_b                   13.5151(2)
_cell_length_c                   28.9842(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4739.59(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7584
_cell_measurement_theta_min      4.76
_cell_measurement_theta_max      68.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    10.054
_shelx_estimated_absorpt_T_min   0.165
_shelx_estimated_absorpt_T_max   0.540
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1651
_exptl_absorpt_correction_T_max  0.5396
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50300
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.049
_diffrn_reflns_theta_max         66.974
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4207
_reflns_number_gt                3974
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.6 (CCDC, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+5.7514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4207
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.29972(2) 0.23692(2) 0.38202(2) 0.01433(6) Uani 1 1 d . . . . .
Cl1 Cl 0.31342(4) 0.20375(4) 0.50565(2) 0.01713(12) Uani 1 1 d . . . . .
O1 O 0.25815(12) 0.08430(12) 0.34020(5) 0.0189(3) Uani 1 1 d . . . . .
O2 O 0.18882(12) 0.37745(12) 0.40685(5) 0.0165(3) Uani 1 1 d . . . . .
O3 O 0.26257(14) 0.19157(13) 0.46017(5) 0.0227(4) Uani 1 1 d . . . . .
O4 O 0.23908(16) 0.25887(15) 0.53407(6) 0.0346(4) Uani 1 1 d . . . . .
O5 O 0.41597(15) 0.25621(13) 0.50062(6) 0.0273(4) Uani 1 1 d . . . . .
O6 O 0.33188(15) 0.10774(13) 0.52503(6) 0.0286(4) Uani 1 1 d . . . . .
O1W O 0.33458(17) 0.28019(15) 0.30622(6) 0.0266(4) Uani 1 1 d . . . . .
H1W H 0.285(3) 0.297(2) 0.2921(11) 0.032 Uiso 1 1 d . U . . .
H2W H 0.386(3) 0.309(2) 0.2989(10) 0.032 Uiso 1 1 d . U . . .
N1 N 0.44629(16) 0.12290(14) 0.38088(6) 0.0170(4) Uani 1 1 d . . . . .
N2 N 0.11084(15) 0.21415(14) 0.36723(6) 0.0157(4) Uani 1 1 d . . . . .
N3 N 0.40904(15) 0.36991(14) 0.40516(6) 0.0163(4) Uani 1 1 d . . . . .
C1 C 0.53661(19) 0.13122(17) 0.40821(8) 0.0178(5) Uani 1 1 d . . . . .
H1 H 0.5322 0.1721 0.4348 0.021 Uiso 1 1 calc R U . . .
C2 C 0.63451(19) 0.08311(18) 0.39913(8) 0.0202(5) Uani 1 1 d . . . . .
H2 H 0.6962 0.0908 0.4191 0.024 Uiso 1 1 calc R U . . .
C3 C 0.64149(19) 0.02316(18) 0.36030(8) 0.0212(5) Uani 1 1 d . . . . .
H3 H 0.7089 -0.0089 0.3526 0.025 Uiso 1 1 calc R U . . .
C4 C 0.54888(19) 0.01097(17) 0.33304(8) 0.0193(5) Uani 1 1 d . . . . .
H4 H 0.5510 -0.0313 0.3068 0.023 Uiso 1 1 calc R U . . .
C5 C 0.45250(19) 0.06139(17) 0.34447(7) 0.0178(5) Uani 1 1 d . . . . .
C6 C 0.35094(19) 0.04751(18) 0.31548(8) 0.0217(5) Uani 1 1 d . . . . .
H6A H 0.3591 0.0836 0.2860 0.026 Uiso 1 1 calc R U . . .
H6B H 0.3404 -0.0236 0.3085 0.026 Uiso 1 1 calc R U . . .
C7 C 0.15899(19) 0.08196(18) 0.31390(8) 0.0216(5) Uani 1 1 d . . . . .
H7A H 0.1316 0.0131 0.3115 0.026 Uiso 1 1 calc R U . . .
H7B H 0.1731 0.1071 0.2824 0.026 Uiso 1 1 calc R U . . .
C8 C 0.07416(19) 0.14552(17) 0.33745(7) 0.0179(5) Uani 1 1 d . . . . .
C9 C -0.03702(19) 0.13477(18) 0.32645(8) 0.0207(5) Uani 1 1 d . . . . .
H9 H -0.0604 0.0844 0.3058 0.025 Uiso 1 1 calc R U . . .
C10 C -0.11286(19) 0.19846(18) 0.34605(8) 0.0216(5) Uani 1 1 d . . . . .
H10 H -0.1892 0.1934 0.3387 0.026 Uiso 1 1 calc R U . . .
C11 C -0.0757(2) 0.27024(18) 0.37676(8) 0.0199(5) Uani 1 1 d . . . . .
H11 H -0.1262 0.3150 0.3906 0.024 Uiso 1 1 calc R U . . .
C12 C 0.03627(19) 0.27558(17) 0.38682(7) 0.0162(5) Uani 1 1 d . . . . .
C13 C 0.08007(18) 0.34945(17) 0.42105(8) 0.0185(5) Uani 1 1 d . . . . .
H13A H 0.0314 0.4083 0.4221 0.022 Uiso 1 1 calc R U . . .
H13B H 0.0825 0.3197 0.4522 0.022 Uiso 1 1 calc R U . . .
C14 C 0.24209(18) 0.44015(17) 0.43961(7) 0.0183(5) Uani 1 1 d . . . . .
H14A H 0.2307 0.4139 0.4711 0.022 Uiso 1 1 calc R U . . .
H14B H 0.2097 0.5074 0.4382 0.022 Uiso 1 1 calc R U . . .
C15 C 0.36395(18) 0.44507(17) 0.42915(7) 0.0165(5) Uani 1 1 d . . . . .
C16 C 0.42668(19) 0.52270(17) 0.44614(8) 0.0191(5) Uani 1 1 d . . . . .
H16 H 0.3922 0.5758 0.4621 0.023 Uiso 1 1 calc R U . . .
C17 C 0.5396(2) 0.52230(18) 0.43970(8) 0.0207(5) Uani 1 1 d . . . . .
H17 H 0.5841 0.5742 0.4517 0.025 Uiso 1 1 calc R U . . .
C18 C 0.58716(19) 0.44506(18) 0.41542(8) 0.0209(5) Uani 1 1 d . . . . .
H18 H 0.6648 0.4425 0.4107 0.025 Uiso 1 1 calc R U . . .
C19 C 0.51917(19) 0.37160(18) 0.39811(8) 0.0190(5) Uani 1 1 d . . . . .
H19 H 0.5516 0.3200 0.3804 0.023 Uiso 1 1 calc R U . . .
Cl2 Cl 0.61671(4) 0.33911(4) 0.27639(2) 0.02020(12) Uani 1 1 d . . . . .
O7 O 0.62624(14) 0.31202(14) 0.22863(6) 0.0275(4) Uani 1 1 d . . . . .
O8 O 0.51681(14) 0.39713(13) 0.28215(6) 0.0288(4) Uani 1 1 d . . . . .
O9 O 0.71022(16) 0.39758(18) 0.28892(8) 0.0469(6) Uani 1 1 d . . . . .
O10 O 0.60978(19) 0.25162(15) 0.30395(7) 0.0450(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1W 2.3123(18) . ?
Cd1 N3 2.3302(19) . ?
Cd1 N2 2.3454(19) . ?
Cd1 N1 2.3496(19) . ?
Cd1 O3 2.3894(15) . ?
Cd1 O2 2.4342(15) . ?
Cd1 O1 2.4448(15) . ?
Cl1 O4 1.4293(18) . ?
Cl1 O6 1.4315(18) . ?
Cl1 O5 1.4364(18) . ?
Cl1 O3 1.4639(16) . ?
O1 C6 1.422(3) . ?
O1 C7 1.422(3) . ?
O2 C14 1.427(3) . ?
O2 C13 1.430(3) . ?
O1W H1W 0.76(3) . ?
O1W H2W 0.76(3) . ?
N1 C5 1.346(3) . ?
N1 C1 1.354(3) . ?
N2 C8 1.342(3) . ?
N2 C12 1.351(3) . ?
N3 C15 1.346(3) . ?
N3 C19 1.348(3) . ?
C1 C2 1.377(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.500(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.502(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.390(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.504(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.507(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.385(3) . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
Cl2 O9 1.427(2) . ?
Cl2 O10 1.429(2) . ?
Cl2 O7 1.4363(17) . ?
Cl2 O8 1.4504(17) . ?

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
O1W Cd1 N3 88.56(7) . . ?
O1W Cd1 N2 92.13(7) . . ?
N3 Cd1 N2 134.98(7) . . ?
O1W Cd1 N1 90.85(7) . . ?
N3 Cd1 N1 94.67(7) . . ?
N2 Cd1 N1 130.30(7) . . ?
O1W Cd1 O3 179.60(7) . . ?
N3 Cd1 O3 91.82(6) . . ?
N2 Cd1 O3 87.50(6) . . ?
N1 Cd1 O3 89.26(6) . . ?
O1W Cd1 O2 100.61(6) . . ?
N3 Cd1 O2 68.04(6) . . ?
N2 Cd1 O2 67.62(6) . . ?
N1 Cd1 O2 158.73(6) . . ?
O3 Cd1 O2 79.41(6) . . ?
O1W Cd1 O1 77.28(6) . . ?
N3 Cd1 O1 155.54(6) . . ?
N2 Cd1 O1 66.31(6) . . ?
N1 Cd1 O1 66.11(6) . . ?
O3 Cd1 O1 102.41(6) . . ?
O2 Cd1 O1 133.75(5) . . ?
O4 Cl1 O6 110.15(12) . . ?
O4 Cl1 O5 110.17(12) . . ?
O6 Cl1 O5 110.64(11) . . ?
O4 Cl1 O3 108.24(11) . . ?
O6 Cl1 O3 108.47(10) . . ?
O5 Cl1 O3 109.10(10) . . ?
C6 O1 C7 112.87(17) . . ?
C6 O1 Cd1 112.49(13) . . ?
C7 O1 Cd1 117.27(13) . . ?
C14 O2 C13 112.42(16) . . ?
C14 O2 Cd1 114.28(12) . . ?
C13 O2 Cd1 112.70(13) . . ?
Cl1 O3 Cd1 138.22(10) . . ?
Cd1 O1W H1W 116(2) . . ?
Cd1 O1W H2W 123(2) . . ?
H1W O1W H2W 110(3) . . ?
C5 N1 C1 117.71(19) . . ?
C5 N1 Cd1 117.28(14) . . ?
C1 N1 Cd1 123.11(15) . . ?
C8 N2 C12 118.3(2) . . ?
C8 N2 Cd1 122.02(15) . . ?
C12 N2 Cd1 119.55(15) . . ?
C15 N3 C19 117.8(2) . . ?
C15 N3 Cd1 120.04(15) . . ?
C19 N3 Cd1 122.03(15) . . ?
N1 C1 C2 122.9(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.4(2) . . ?
N1 C5 C6 118.1(2) . . ?
C4 C5 C6 119.5(2) . . ?
O1 C6 C5 108.72(18) . . ?
O1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
O1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O1 C7 C8 108.68(18) . . ?
O1 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
O1 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
N2 C8 C9 122.7(2) . . ?
N2 C8 C7 117.5(2) . . ?
C9 C8 C7 119.8(2) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 118.9(2) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N2 C12 C11 122.1(2) . . ?
N2 C12 C13 116.7(2) . . ?
C11 C12 C13 121.1(2) . . ?
O2 C13 C12 108.06(17) . . ?
O2 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
O2 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O2 C14 C15 109.54(17) . . ?
O2 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
O2 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N3 C15 C16 122.2(2) . . ?
N3 C15 C14 117.8(2) . . ?
C16 C15 C14 119.9(2) . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 118.9(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 118.6(2) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N3 C19 C18 123.0(2) . . ?
N3 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
O9 Cl2 O10 111.24(15) . . ?
O9 Cl2 O7 108.83(12) . . ?
O10 Cl2 O7 109.42(12) . . ?
O9 Cl2 O8 109.39(12) . . ?
O10 Cl2 O8 109.51(11) . . ?
O7 Cl2 O8 108.41(11) . . ?

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
O4 Cl1 O3 Cd1 118.07(16) . . . . ?
O6 Cl1 O3 Cd1 -122.43(15) . . . . ?
O5 Cl1 O3 Cd1 -1.83(19) . . . . ?
C5 N1 C1 C2 2.8(3) . . . . ?
Cd1 N1 C1 C2 -161.05(18) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C1 N1 C5 C4 -3.2(3) . . . . ?
Cd1 N1 C5 C4 161.60(18) . . . . ?
C1 N1 C5 C6 176.8(2) . . . . ?
Cd1 N1 C5 C6 -18.4(3) . . . . ?
C3 C4 C5 N1 0.9(4) . . . . ?
C3 C4 C5 C6 -179.1(2) . . . . ?
C7 O1 C6 C5 175.05(19) . . . . ?
Cd1 O1 C6 C5 39.6(2) . . . . ?
N1 C5 C6 O1 -15.2(3) . . . . ?
C4 C5 C6 O1 164.8(2) . . . . ?
C6 O1 C7 C8 -165.22(19) . . . . ?
Cd1 O1 C7 C8 -32.0(2) . . . . ?
C12 N2 C8 C9 -0.6(3) . . . . ?
Cd1 N2 C8 C9 -176.41(17) . . . . ?
C12 N2 C8 C7 176.4(2) . . . . ?
Cd1 N2 C8 C7 0.7(3) . . . . ?
O1 C7 C8 N2 20.6(3) . . . . ?
O1 C7 C8 C9 -162.2(2) . . . . ?
N2 C8 C9 C10 1.5(3) . . . . ?
C7 C8 C9 C10 -175.5(2) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C8 N2 C12 C11 -0.6(3) . . . . ?
Cd1 N2 C12 C11 175.27(17) . . . . ?
C8 N2 C12 C13 178.23(19) . . . . ?
Cd1 N2 C12 C13 -5.9(3) . . . . ?
C10 C11 C12 N2 1.0(3) . . . . ?
C10 C11 C12 C13 -177.8(2) . . . . ?
C14 O2 C13 C12 -174.19(18) . . . . ?
Cd1 O2 C13 C12 -43.3(2) . . . . ?
N2 C12 C13 O2 33.0(3) . . . . ?
C11 C12 C13 O2 -148.2(2) . . . . ?
C13 O2 C14 C15 165.30(18) . . . . ?
Cd1 O2 C14 C15 35.2(2) . . . . ?
C19 N3 C15 C16 0.4(3) . . . . ?
Cd1 N3 C15 C16 175.92(16) . . . . ?
C19 N3 C15 C14 -176.28(19) . . . . ?
Cd1 N3 C15 C14 -0.8(3) . . . . ?
O2 C14 C15 N3 -23.4(3) . . . . ?
O2 C14 C15 C16 159.88(19) . . . . ?
N3 C15 C16 C17 -2.0(3) . . . . ?
C14 C15 C16 C17 174.6(2) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C15 N3 C19 C18 1.8(3) . . . . ?
Cd1 N3 C19 C18 -173.58(17) . . . . ?
C17 C18 C19 N3 -2.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W Cl2 0.76(3) 2.90(3) 3.649(2) 169(3) 6_556
O1W H1W O7 0.76(3) 2.02(3) 2.750(3) 160(3) 6_556
O1W H2W Cl2 0.76(3) 2.90(3) 3.610(2) 157(3) .
O1W H2W O8 0.76(3) 2.04(3) 2.801(3) 175(3) .

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.068

_shelxl_version_number           2014/5


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

data_p1bar
_database_code_depnum_ccdc_archive 'CCDC 1484425'
_audit_update_record             
;
2016-06-10 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

#=====================================================================   
_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
"(perchlorato-O)(perchlorato-O,O')(2,6-bis(2-pyridylmethoxymethyl)pyridine-N,N',N'',O,O') mercury(ii)"
_chemical_name_common            ?
_chemical_melting_point          476
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H38 Cl4 Hg2 N6 O20'
_chemical_formula_weight         1441.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.63160(10)
_cell_length_b                   14.8560(2)
_cell_length_c                   18.3136(3)
_cell_angle_alpha                72.6180(10)
_cell_angle_beta                 83.8740(10)
_cell_angle_gamma                84.5310(10)
_cell_volume                     2223.35(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9477
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      72.15

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    15.213
_shelx_estimated_absorpt_T_min   0.073
_shelx_estimated_absorpt_T_max   0.263
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0733
_exptl_absorpt_correction_T_max  0.2626
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39099
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.537
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             7709
_reflns_number_gt                7626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.8 (CCDC, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+7.0131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00050(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7709
_refine_ls_number_parameters     678
_refine_ls_number_restraints     889
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1A Hg 0.66499(2) 0.73280(2) -0.00837(2) 0.01007(7) Uani 1 1 d . U . . .
O1A O 0.6824(3) 0.5800(2) 0.09746(17) 0.0124(6) Uani 1 1 d . U . . .
O2A O 0.4349(4) 0.8270(2) -0.08487(17) 0.0140(6) Uani 1 1 d . U . . .
N1A N 0.9077(4) 0.6616(2) -0.0108(2) 0.0118(7) Uani 1 1 d . U . . .
N2A N 0.4422(4) 0.7153(2) 0.0662(2) 0.0111(7) Uani 1 1 d . U . . .
N3A N 0.7302(4) 0.8819(3) -0.0781(2) 0.0141(7) Uani 1 1 d . U . . .
C1A C 1.0123(5) 0.6911(3) -0.0712(3) 0.0155(8) Uani 1 1 d . U . . .
H1A H 0.9797 0.7393 -0.1151 0.019 Uiso 1 1 calc R U . . .
C2A C 1.1656(5) 0.6542(3) -0.0722(3) 0.0175(9) Uani 1 1 d . U . . .
H2A H 1.2374 0.6769 -0.1155 0.021 Uiso 1 1 calc R U . . .
C3A C 1.2119(5) 0.5830(3) -0.0079(3) 0.0170(9) Uani 1 1 d . U . . .
H3A H 1.3165 0.5564 -0.0064 0.020 Uiso 1 1 calc R U . . .
C4A C 1.1037(5) 0.5518(3) 0.0537(3) 0.0145(8) Uani 1 1 d . U . . .
H4A H 1.1327 0.5026 0.0977 0.017 Uiso 1 1 calc R U . . .
C5A C 0.9524(5) 0.5927(3) 0.0510(2) 0.0106(8) Uani 1 1 d . U . . .
C6A C 0.8378(5) 0.5618(3) 0.1202(2) 0.0132(8) Uani 1 1 d . U . . .
H6A H 0.8576 0.4934 0.1457 0.016 Uiso 1 1 calc R U . . .
H6B H 0.8514 0.5965 0.1574 0.016 Uiso 1 1 calc R U . . .
C7A C 0.5669(5) 0.5789(3) 0.1591(2) 0.0132(8) Uani 1 1 d . U . . .
H7A H 0.6119 0.5985 0.1990 0.016 Uiso 1 1 calc R U . . .
H7B H 0.5335 0.5139 0.1824 0.016 Uiso 1 1 calc R U . . .
C8A C 0.4274(5) 0.6447(3) 0.1314(2) 0.0116(8) Uani 1 1 d . U . . .
C9A C 0.2868(5) 0.6329(3) 0.1773(3) 0.0149(8) Uani 1 1 d . U . . .
H9A H 0.2772 0.5817 0.2230 0.018 Uiso 1 1 calc R U . . .
C10A C 0.1618(5) 0.6973(3) 0.1548(3) 0.0174(9) Uani 1 1 d . U . . .
H10A H 0.0650 0.6913 0.1853 0.021 Uiso 1 1 calc R U . . .
C11A C 0.1791(5) 0.7709(3) 0.0874(3) 0.0161(9) Uani 1 1 d . U . . .
H11A H 0.0939 0.8154 0.0712 0.019 Uiso 1 1 calc R U . . .
C12A C 0.3190(5) 0.7788(3) 0.0445(3) 0.0127(8) Uani 1 1 d . U . . .
C13A C 0.3470(5) 0.8609(3) -0.0265(3) 0.0151(8) Uani 1 1 d . U . . .
H13A H 0.2459 0.8918 -0.0449 0.018 Uiso 1 1 calc R U . . .
H13B H 0.4053 0.9082 -0.0143 0.018 Uiso 1 1 calc R U . . .
C14A C 0.4949(5) 0.9009(3) -0.1477(3) 0.0156(9) Uani 1 1 d . U . . .
H14A H 0.4150 0.9545 -0.1589 0.019 Uiso 1 1 calc R U . . .
H14B H 0.5136 0.8779 -0.1936 0.019 Uiso 1 1 calc R U . . .
C15A C 0.6452(5) 0.9364(3) -0.1343(2) 0.0133(8) Uani 1 1 d . U . . .
C16A C 0.6955(6) 1.0217(3) -0.1810(3) 0.0183(9) Uani 1 1 d . U . . .
H16A H 0.6340 1.0597 -0.2203 0.022 Uiso 1 1 calc R U . . .
C17A C 0.8359(6) 1.0512(3) -0.1701(3) 0.0203(9) Uani 1 1 d . U . . .
H17A H 0.8732 1.1090 -0.2027 0.024 Uiso 1 1 calc R U . . .
C18A C 0.9215(6) 0.9958(3) -0.1112(3) 0.0206(9) Uani 1 1 d . U . . .
H18A H 1.0179 1.0148 -0.1021 0.025 Uiso 1 1 calc R U . . .
C19A C 0.8629(5) 0.9122(3) -0.0661(3) 0.0171(9) Uani 1 1 d . U . . .
H19A H 0.9196 0.8745 -0.0247 0.021 Uiso 1 1 calc R U . . .
Hg1B Hg 0.81874(2) 0.27041(2) 0.45885(2) 0.01229(8) Uani 1 1 d . U . . .
O1B O 0.7416(4) 0.3469(2) 0.56576(17) 0.0154(6) Uani 1 1 d . U . . .
O2B O 1.0896(4) 0.2568(2) 0.39108(18) 0.0157(6) Uani 1 1 d . U . . .
N1B N 0.5747(4) 0.3399(3) 0.4503(2) 0.0147(7) Uani 1 1 d . U . . .
N2B N 1.0054(4) 0.2419(3) 0.5406(2) 0.0141(7) Uani 1 1 d . U . . .
N3B N 0.8167(4) 0.1837(3) 0.3731(2) 0.0140(7) Uani 1 1 d . U . . .
C1B C 0.5037(5) 0.3539(3) 0.3854(3) 0.0165(9) Uani 1 1 d . U . . .
H1B H 0.5576 0.3338 0.3444 0.020 Uiso 1 1 calc R U . . .
C2B C 0.3540(5) 0.3967(3) 0.3768(3) 0.0177(9) Uani 1 1 d . U . . .
H2B H 0.3053 0.4054 0.3309 0.021 Uiso 1 1 calc R U . . .
C3B C 0.2771(5) 0.4265(3) 0.4367(3) 0.0189(9) Uani 1 1 d . U . . .
H3B H 0.1742 0.4556 0.4325 0.023 Uiso 1 1 calc R U . . .
C4B C 0.3512(5) 0.4136(3) 0.5026(3) 0.0171(9) Uani 1 1 d . U . . .
H4B H 0.3006 0.4351 0.5436 0.021 Uiso 1 1 calc R U . . .
C5B C 0.5000(5) 0.3691(3) 0.5086(2) 0.0131(8) Uani 1 1 d . U . . .
C6B C 0.5774(5) 0.3488(3) 0.5824(2) 0.0143(8) Uani 1 1 d . U . . .
H6C H 0.5429 0.3984 0.6077 0.017 Uiso 1 1 calc R U . . .
H6D H 0.5474 0.2872 0.6177 0.017 Uiso 1 1 calc R U . . .
C7B C 0.8288(6) 0.3061(4) 0.6306(3) 0.0212(10) Uani 1 1 d . U . . .
H7C H 0.7694 0.2566 0.6687 0.025 Uiso 1 1 calc R U . . .
H7D H 0.8449 0.3554 0.6550 0.025 Uiso 1 1 calc R U . . .
C8B C 0.9850(5) 0.2634(3) 0.6076(3) 0.0166(9) Uani 1 1 d . U . . .
C9B C 1.1025(5) 0.2428(3) 0.6576(3) 0.0195(9) Uani 1 1 d . U . . .
H9B H 1.0876 0.2602 0.7038 0.023 Uiso 1 1 calc R U . . .
C10B C 1.2415(6) 0.1967(4) 0.6393(3) 0.0211(9) Uani 1 1 d . U . . .
H10B H 1.3215 0.1797 0.6737 0.025 Uiso 1 1 calc R U . . .
C11B C 1.2618(6) 0.1759(3) 0.5697(3) 0.0192(9) Uani 1 1 d . U . . .
H11B H 1.3570 0.1454 0.5554 0.023 Uiso 1 1 calc R U . . .
C12B C 1.1430(5) 0.1999(3) 0.5217(3) 0.0161(9) Uani 1 1 d . U . . .
C13B C 1.1593(5) 0.1775(3) 0.4464(3) 0.0174(9) Uani 1 1 d . U . . .
H13C H 1.2709 0.1667 0.4302 0.021 Uiso 1 1 calc R U . . .
H13D H 1.1056 0.1197 0.4513 0.021 Uiso 1 1 calc R U . . .
C14B C 1.0769(5) 0.2371(3) 0.3208(3) 0.0163(9) Uani 1 1 d . U . . .
H14C H 1.1758 0.2046 0.3066 0.020 Uiso 1 1 calc R U . . .
H14D H 1.0615 0.2975 0.2799 0.020 Uiso 1 1 calc R U . . .
C15B C 0.9439(5) 0.1765(3) 0.3249(2) 0.0131(8) Uani 1 1 d . U . . .
C16B C 0.9509(6) 0.1169(3) 0.2787(3) 0.0183(9) Uani 1 1 d . U . . .
H16B H 1.0418 0.1119 0.2457 0.022 Uiso 1 1 calc R U . . .
C17B C 0.8250(6) 0.0650(4) 0.2810(3) 0.0219(10) Uani 1 1 d . U . . .
H17B H 0.8280 0.0243 0.2495 0.026 Uiso 1 1 calc R U . . .
C18B C 0.6940(6) 0.0734(3) 0.3300(3) 0.0208(9) Uani 1 1 d . U . . .
H18B H 0.6051 0.0394 0.3320 0.025 Uiso 1 1 calc R U . . .
C19B C 0.6950(6) 0.1323(3) 0.3760(3) 0.0187(9) Uani 1 1 d . U . . .
H19B H 0.6067 0.1364 0.4109 0.022 Uiso 1 1 calc R U . . .
Cl1A Cl 0.61677(12) 0.65780(7) -0.16341(5) 0.0132(2) Uani 1 1 d . U . . .
O3A O 0.5644(4) 0.6090(3) -0.08479(19) 0.0248(7) Uani 1 1 d . U . . .
O4A O 0.7098(4) 0.7333(2) -0.1619(2) 0.0212(7) Uani 1 1 d . U . . .
O5A O 0.4855(4) 0.6966(3) -0.2071(2) 0.0248(7) Uani 1 1 d . U . . .
O6A O 0.7121(4) 0.5933(2) -0.19690(19) 0.0198(7) Uani 1 1 d . U . . .
Cl2A Cl 0.68158(11) 0.83998(7) 0.14567(6) 0.0127(2) Uani 1 1 d . U . . .
O7A O 0.7872(4) 0.7758(2) 0.1148(2) 0.0213(7) Uani 1 1 d . U . . .
O8A O 0.5958(4) 0.9020(2) 0.08498(19) 0.0215(7) Uani 1 1 d . U . . .
O9A O 0.5778(4) 0.7867(2) 0.2052(2) 0.0214(7) Uani 1 1 d . U . . .
O10A O 0.7723(4) 0.8948(2) 0.1763(2) 0.0236(7) Uani 1 1 d . U . . .
Cl1B Cl 0.87689(11) 0.49183(7) 0.32834(5) 0.0139(2) Uani 1 1 d . U . . .
O3B O 0.8952(4) 0.4556(2) 0.41000(18) 0.0203(7) Uani 1 1 d . U . . .
O4B O 0.8363(4) 0.4165(2) 0.3011(2) 0.0240(7) Uani 1 1 d . U . . .
O5B O 1.0194(5) 0.5283(3) 0.2886(2) 0.0315(9) Uani 1 1 d . U . . .
O6B O 0.7536(5) 0.5661(3) 0.3156(2) 0.0289(8) Uani 1 1 d . U . . .
Cl2B Cl 0.7545(5) 0.0620(2) 0.60488(18) 0.0208(9) Uani 0.495(9) 1 d D U P A 1
O7B O 0.6435(12) 0.1342(7) 0.6043(8) 0.042(2) Uani 0.495(9) 1 d D U P A 1
O8B O 0.860(2) 0.0534(14) 0.5408(9) 0.036(3) Uani 0.495(9) 1 d D U P A 1
O9B O 0.685(2) -0.0268(9) 0.6432(7) 0.030(3) Uani 0.495(9) 1 d D U P A 1
O10B O 0.8317(11) 0.0915(6) 0.6582(4) 0.040(2) Uani 0.495(9) 1 d D U P A 1
Cl2C Cl 0.6984(5) 0.0434(2) 0.59126(19) 0.0199(8) Uani 0.505(9) 1 d D U P A 2
O7C O 0.6475(10) 0.1379(5) 0.5655(6) 0.0295(19) Uani 0.505(9) 1 d D U P A 2
O8C O 0.8660(16) 0.0411(12) 0.5577(8) 0.026(3) Uani 0.505(9) 1 d D U P A 2
O9C O 0.692(2) -0.0227(9) 0.6650(6) 0.030(3) Uani 0.505(9) 1 d D U P A 2
O10C O 0.5928(9) 0.0186(6) 0.5468(4) 0.0316(19) Uani 0.505(9) 1 d D U P A 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
Hg1A N2A 2.226(4) . ?
Hg1A N1A 2.257(4) . ?
Hg1A N3A 2.290(4) . ?
Hg1A O1A 2.510(3) . ?
Hg1A O2A 2.599(3) . ?
Hg1A O4A 2.795(3) . ?
Hg1A O7A 2.847(3) . ?
Hg1A O3A 2.863(4) . ?
Hg1A O8A 3.414(3) . ?
O1A C7A 1.421(5) . ?
O1A C6A 1.425(5) . ?
O2A C14A 1.423(5) . ?
O2A C13A 1.431(5) . ?
N1A C5A 1.342(6) . ?
N1A C1A 1.344(6) . ?
N2A C8A 1.337(6) . ?
N2A C12A 1.361(6) . ?
N3A C19A 1.332(6) . ?
N3A C15A 1.343(6) . ?
C1A C2A 1.383(7) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.393(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.380(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.386(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.507(6) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.508(6) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A C9A 1.394(6) . ?
C9A C10A 1.383(7) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.389(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.364(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.509(6) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.516(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.380(7) . ?
C16A C17A 1.380(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.382(7) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.378(7) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
Hg1B N2B 2.241(4) . ?
Hg1B N1B 2.255(4) . ?
Hg1B N3B 2.312(4) . ?
Hg1B O1B 2.544(3) . ?
Hg1B O2B 2.547(3) . ?
Hg1B O7C 2.742(8) . ?
Hg1B O3B 2.749(4) . ?
Hg1B O4B 3.049(4) . ?
Hg1B O8B 3.127(18) . ?
Hg1B O7B 3.160(14) . ?
Hg1B O8C 3.355(15) . ?
O1B C6B 1.417(6) . ?
O1B C7B 1.420(5) . ?
O2B C14B 1.419(5) . ?
O2B C13B 1.434(6) . ?
N1B C1B 1.348(6) . ?
N1B C5B 1.349(6) . ?
N2B C8B 1.349(6) . ?
N2B C12B 1.349(6) . ?
N3B C19B 1.344(6) . ?
N3B C15B 1.350(6) . ?
C1B C2B 1.388(7) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.385(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.380(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.387(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.508(6) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.507(7) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B C9B 1.390(6) . ?
C9B C10B 1.384(7) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.388(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.374(7) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.503(6) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.507(6) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.390(6) . ?
C16B C17B 1.381(7) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.387(7) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.385(7) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
Cl1A O5A 1.432(4) . ?
Cl1A O6A 1.436(3) . ?
Cl1A O4A 1.449(3) . ?
Cl1A O3A 1.450(3) . ?
Cl2A O9A 1.424(3) . ?
Cl2A O8A 1.437(3) . ?
Cl2A O10A 1.441(3) . ?
Cl2A O7A 1.451(3) . ?
Cl1B O5B 1.427(4) . ?
Cl1B O4B 1.439(4) . ?
Cl1B O6B 1.442(3) . ?
Cl1B O3B 1.451(3) . ?
Cl2B O7B 1.367(8) . ?
Cl2B O10B 1.429(9) . ?
Cl2B O8B 1.434(12) . ?
Cl2B O9B 1.448(10) . ?
Cl2C O7C 1.385(8) . ?
Cl2C O9C 1.411(10) . ?
Cl2C O10C 1.426(8) . ?
Cl2C O8C 1.512(11) . ?

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
N2A Hg1A N1A 138.91(13) . . ?
N2A Hg1A N3A 119.04(13) . . ?
N1A Hg1A N3A 97.06(13) . . ?
N2A Hg1A O1A 70.05(11) . . ?
N1A Hg1A O1A 69.19(11) . . ?
N3A Hg1A O1A 156.27(12) . . ?
N2A Hg1A O2A 69.63(12) . . ?
N1A Hg1A O2A 148.06(11) . . ?
N3A Hg1A O2A 68.80(12) . . ?
O1A Hg1A O2A 132.58(10) . . ?
N2A Hg1A O4A 126.97(11) . . ?
N1A Hg1A O4A 79.53(12) . . ?
N3A Hg1A O4A 73.45(12) . . ?
O1A Hg1A O4A 120.38(10) . . ?
O2A Hg1A O4A 69.11(10) . . ?
N2A Hg1A O7A 85.32(11) . . ?
N1A Hg1A O7A 78.92(11) . . ?
N3A Hg1A O7A 84.50(12) . . ?
O1A Hg1A O7A 74.10(10) . . ?
O2A Hg1A O7A 125.53(9) . . ?
O4A Hg1A O7A 146.81(10) . . ?
N2A Hg1A O3A 88.96(11) . . ?
N1A Hg1A O3A 89.41(11) . . ?
N3A Hg1A O3A 119.68(12) . . ?
O1A Hg1A O3A 80.58(10) . . ?
O2A Hg1A O3A 74.79(10) . . ?
O4A Hg1A O3A 48.91(9) . . ?
O7A Hg1A O3A 154.51(10) . . ?
N2A Hg1A O8A 68.06(11) . . ?
N1A Hg1A O8A 117.94(11) . . ?
N3A Hg1A O8A 64.14(11) . . ?
O1A Hg1A O8A 104.29(9) . . ?
O2A Hg1A O8A 82.59(9) . . ?
O4A Hg1A O8A 135.30(9) . . ?
O7A Hg1A O8A 42.95(8) . . ?
O3A Hg1A O8A 152.34(9) . . ?
C7A O1A C6A 113.7(3) . . ?
C7A O1A Hg1A 111.8(2) . . ?
C6A O1A Hg1A 109.2(2) . . ?
C14A O2A C13A 113.0(3) . . ?
C14A O2A Hg1A 109.1(2) . . ?
C13A O2A Hg1A 99.9(2) . . ?
C5A N1A C1A 119.0(4) . . ?
C5A N1A Hg1A 119.8(3) . . ?
C1A N1A Hg1A 121.1(3) . . ?
C8A N2A C12A 119.7(4) . . ?
C8A N2A Hg1A 121.6(3) . . ?
C12A N2A Hg1A 118.7(3) . . ?
C19A N3A C15A 119.2(4) . . ?
C19A N3A Hg1A 118.6(3) . . ?
C15A N3A Hg1A 122.0(3) . . ?
N1A C1A C2A 122.6(4) . . ?
N1A C1A H1A 118.7 . . ?
C2A C1A H1A 118.7 . . ?
C1A C2A C3A 118.3(4) . . ?
C1A C2A H2A 120.9 . . ?
C3A C2A H2A 120.9 . . ?
C4A C3A C2A 119.0(4) . . ?
C4A C3A H3A 120.5 . . ?
C2A C3A H3A 120.5 . . ?
C3A C4A C5A 119.6(4) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
N1A C5A C4A 121.5(4) . . ?
N1A C5A C6A 119.3(4) . . ?
C4A C5A C6A 119.1(4) . . ?
O1A C6A C5A 109.8(3) . . ?
O1A C6A H6A 109.7 . . ?
C5A C6A H6A 109.7 . . ?
O1A C6A H6B 109.7 . . ?
C5A C6A H6B 109.7 . . ?
H6A C6A H6B 108.2 . . ?
O1A C7A C8A 110.8(3) . . ?
O1A C7A H7A 109.5 . . ?
C8A C7A H7A 109.5 . . ?
O1A C7A H7B 109.5 . . ?
C8A C7A H7B 109.5 . . ?
H7A C7A H7B 108.1 . . ?
N2A C8A C9A 121.5(4) . . ?
N2A C8A C7A 120.0(4) . . ?
C9A C8A C7A 118.4(4) . . ?
C10A C9A C8A 118.6(4) . . ?
C10A C9A H9A 120.7 . . ?
C8A C9A H9A 120.7 . . ?
C9A C10A C11A 119.4(4) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A H10A 120.3 . . ?
C12A C11A C10A 119.6(4) . . ?
C12A C11A H11A 120.2 . . ?
C10A C11A H11A 120.2 . . ?
N2A C12A C11A 121.2(4) . . ?
N2A C12A C13A 117.1(4) . . ?
C11A C12A C13A 121.6(4) . . ?
O2A C13A C12A 109.1(3) . . ?
O2A C13A H13A 109.9 . . ?
C12A C13A H13A 109.9 . . ?
O2A C13A H13B 109.9 . . ?
C12A C13A H13B 109.9 . . ?
H13A C13A H13B 108.3 . . ?
O2A C14A C15A 114.1(4) . . ?
O2A C14A H14A 108.7 . . ?
C15A C14A H14A 108.7 . . ?
O2A C14A H14B 108.7 . . ?
C15A C14A H14B 108.7 . . ?
H14A C14A H14B 107.6 . . ?
N3A C15A C16A 121.0(4) . . ?
N3A C15A C14A 118.8(4) . . ?
C16A C15A C14A 120.2(4) . . ?
C15A C16A C17A 119.5(4) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
C16A C17A C18A 119.2(4) . . ?
C16A C17A H17A 120.4 . . ?
C18A C17A H17A 120.4 . . ?
C19A C18A C17A 118.0(5) . . ?
C19A C18A H18A 121.0 . . ?
C17A C18A H18A 121.0 . . ?
N3A C19A C18A 122.9(4) . . ?
N3A C19A H19A 118.5 . . ?
C18A C19A H19A 118.5 . . ?
N2B Hg1B N1B 137.13(14) . . ?
N2B Hg1B N3B 121.17(13) . . ?
N1B Hg1B N3B 99.50(13) . . ?
N2B Hg1B O1B 68.73(12) . . ?
N1B Hg1B O1B 68.57(12) . . ?
N3B Hg1B O1B 163.01(12) . . ?
N2B Hg1B O2B 68.45(12) . . ?
N1B Hg1B O2B 146.73(12) . . ?
N3B Hg1B O2B 69.46(12) . . ?
O1B Hg1B O2B 127.15(10) . . ?
N2B Hg1B O7C 89.0(2) . . ?
N1B Hg1B O7C 77.80(19) . . ?
N3B Hg1B O7C 89.1(2) . . ?
O1B Hg1B O7C 76.7(2) . . ?
O2B Hg1B O7C 131.16(18) . . ?
N2B Hg1B O3B 87.67(12) . . ?
N1B Hg1B O3B 81.77(12) . . ?
N3B Hg1B O3B 121.18(11) . . ?
O1B Hg1B O3B 70.46(10) . . ?
O2B Hg1B O3B 78.31(10) . . ?
O7C Hg1B O3B 145.9(2) . . ?
N2B Hg1B O4B 123.86(12) . . ?
N1B Hg1B O4B 76.50(12) . . ?
N3B Hg1B O4B 75.27(11) . . ?
O1B Hg1B O4B 111.85(10) . . ?
O2B Hg1B O4B 70.37(10) . . ?
O7C Hg1B O4B 147.1(2) . . ?
O3B Hg1B O4B 47.54(9) . . ?
N2B Hg1B O8B 70.4(5) . . ?
N1B Hg1B O8B 118.4(3) . . ?
N3B Hg1B O8B 68.7(4) . . ?
O1B Hg1B O8B 105.5(3) . . ?
O2B Hg1B O8B 87.7(2) . . ?
O3B Hg1B O8B 157.2(4) . . ?
O4B Hg1B O8B 142.7(3) . . ?
N2B Hg1B O7B 80.8(2) . . ?
N1B Hg1B O7B 79.64(19) . . ?
N3B Hg1B O7B 99.4(2) . . ?
O1B Hg1B O7B 67.29(19) . . ?
O2B Hg1B O7B 132.14(17) . . ?
O3B Hg1B O7B 137.57(18) . . ?
O4B Hg1B O7B 154.2(2) . . ?
O8B Hg1B O7B 46.7(2) . . ?
N2B Hg1B O8C 67.4(4) . . ?
N1B Hg1B O8C 118.7(3) . . ?
N3B Hg1B O8C 72.6(3) . . ?
O1B Hg1B O8C 101.9(3) . . ?
O2B Hg1B O8C 88.78(18) . . ?
O7C Hg1B O8C 42.4(2) . . ?
O3B Hg1B O8C 154.8(4) . . ?
O4B Hg1B O8C 146.3(3) . . ?
C6B O1B C7B 114.6(3) . . ?
C6B O1B Hg1B 109.8(2) . . ?
C7B O1B Hg1B 112.4(2) . . ?
C14B O2B C13B 111.9(3) . . ?
C14B O2B Hg1B 109.7(2) . . ?
C13B O2B Hg1B 100.4(2) . . ?
C1B N1B C5B 119.5(4) . . ?
C1B N1B Hg1B 119.4(3) . . ?
C5B N1B Hg1B 121.1(3) . . ?
C8B N2B C12B 119.1(4) . . ?
C8B N2B Hg1B 123.0(3) . . ?
C12B N2B Hg1B 117.9(3) . . ?
C19B N3B C15B 119.2(4) . . ?
C19B N3B Hg1B 120.2(3) . . ?
C15B N3B Hg1B 120.3(3) . . ?
N1B C1B C2B 121.8(4) . . ?
N1B C1B H1B 119.1 . . ?
C2B C1B H1B 119.1 . . ?
C3B C2B C1B 118.6(4) . . ?
C3B C2B H2B 120.7 . . ?
C1B C2B H2B 120.7 . . ?
C4B C3B C2B 119.4(4) . . ?
C4B C3B H3B 120.3 . . ?
C2B C3B H3B 120.3 . . ?
C3B C4B C5B 119.6(4) . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B H4B 120.2 . . ?
N1B C5B C4B 121.0(4) . . ?
N1B C5B C6B 119.0(4) . . ?
C4B C5B C6B 119.9(4) . . ?
O1B C6B C5B 109.1(3) . . ?
O1B C6B H6C 109.9 . . ?
C5B C6B H6C 109.9 . . ?
O1B C6B H6D 109.9 . . ?
C5B C6B H6D 109.9 . . ?
H6C C6B H6D 108.3 . . ?
O1B C7B C8B 110.9(4) . . ?
O1B C7B H7C 109.5 . . ?
C8B C7B H7C 109.5 . . ?
O1B C7B H7D 109.5 . . ?
C8B C7B H7D 109.5 . . ?
H7C C7B H7D 108.1 . . ?
N2B C8B C9B 121.3(4) . . ?
N2B C8B C7B 119.3(4) . . ?
C9B C8B C7B 119.4(4) . . ?
C10B C9B C8B 119.4(4) . . ?
C10B C9B H9B 120.3 . . ?
C8B C9B H9B 120.3 . . ?
C9B C10B C11B 118.7(4) . . ?
C9B C10B H10B 120.6 . . ?
C11B C10B H10B 120.6 . . ?
C12B C11B C10B 119.4(4) . . ?
C12B C11B H11B 120.3 . . ?
C10B C11B H11B 120.3 . . ?
N2B C12B C11B 122.0(4) . . ?
N2B C12B C13B 116.9(4) . . ?
C11B C12B C13B 121.1(4) . . ?
O2B C13B C12B 107.4(4) . . ?
O2B C13B H13C 110.2 . . ?
C12B C13B H13C 110.2 . . ?
O2B C13B H13D 110.2 . . ?
C12B C13B H13D 110.2 . . ?
H13C C13B H13D 108.5 . . ?
O2B C14B C15B 112.8(3) . . ?
O2B C14B H14C 109.0 . . ?
C15B C14B H14C 109.0 . . ?
O2B C14B H14D 109.0 . . ?
C15B C14B H14D 109.0 . . ?
H14C C14B H14D 107.8 . . ?
N3B C15B C16B 121.1(4) . . ?
N3B C15B C14B 118.2(4) . . ?
C16B C15B C14B 120.7(4) . . ?
C17B C16B C15B 119.7(4) . . ?
C17B C16B H16B 120.1 . . ?
C15B C16B H16B 120.1 . . ?
C16B C17B C18B 118.9(4) . . ?
C16B C17B H17B 120.5 . . ?
C18B C17B H17B 120.5 . . ?
C19B C18B C17B 118.8(4) . . ?
C19B C18B H18B 120.6 . . ?
C17B C18B H18B 120.6 . . ?
N3B C19B C18B 122.2(4) . . ?
N3B C19B H19B 118.9 . . ?
C18B C19B H19B 118.9 . . ?
O5A Cl1A O6A 110.4(2) . . ?
O5A Cl1A O4A 109.7(2) . . ?
O6A Cl1A O4A 109.1(2) . . ?
O5A Cl1A O3A 110.2(2) . . ?
O6A Cl1A O3A 109.6(2) . . ?
O4A Cl1A O3A 107.8(2) . . ?
Cl1A O3A Hg1A 99.74(18) . . ?
Cl1A O4A Hg1A 102.80(17) . . ?
O9A Cl2A O8A 110.5(2) . . ?
O9A Cl2A O10A 109.7(2) . . ?
O8A Cl2A O10A 109.6(2) . . ?
O9A Cl2A O7A 109.3(2) . . ?
O8A Cl2A O7A 109.0(2) . . ?
O10A Cl2A O7A 108.7(2) . . ?
Cl2A O7A Hg1A 112.13(17) . . ?
Cl2A O8A Hg1A 87.69(14) . . ?
O5B Cl1B O4B 109.9(2) . . ?
O5B Cl1B O6B 109.6(3) . . ?
O4B Cl1B O6B 109.5(2) . . ?
O5B Cl1B O3B 109.7(2) . . ?
O4B Cl1B O3B 109.1(2) . . ?
O6B Cl1B O3B 109.0(2) . . ?
Cl1B O3B Hg1B 108.14(18) . . ?
Cl1B O4B Hg1B 95.09(16) . . ?
O7B Cl2B O10B 88.2(6) . . ?
O7B Cl2B O8B 125.8(9) . . ?
O10B Cl2B O8B 111.4(11) . . ?
O7B Cl2B O9B 108.6(10) . . ?
O10B Cl2B O9B 109.9(7) . . ?
O8B Cl2B O9B 110.5(10) . . ?
Cl2B O7B Hg1B 91.7(6) . . ?
Cl2B O8B Hg1B 91.8(8) . . ?
O7C Cl2C O9C 132.2(8) . . ?
O7C Cl2C O10C 91.3(6) . . ?
O9C Cl2C O10C 108.5(8) . . ?
O7C Cl2C O8C 103.7(7) . . ?
O9C Cl2C O8C 107.2(9) . . ?
O10C Cl2C O8C 113.0(9) . . ?
Cl2C O7C Hg1B 123.1(5) . . ?
Cl2C O8C Hg1B 90.2(6) . . ?

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
C5A N1A C1A C2A -0.9(6) . . . . ?
Hg1A N1A C1A C2A 174.8(3) . . . . ?
N1A C1A C2A C3A 0.6(7) . . . . ?
C1A C2A C3A C4A 0.4(6) . . . . ?
C2A C3A C4A C5A -1.0(6) . . . . ?
C1A N1A C5A C4A 0.2(6) . . . . ?
Hg1A N1A C5A C4A -175.5(3) . . . . ?
C1A N1A C5A C6A 177.6(4) . . . . ?
Hg1A N1A C5A C6A 1.9(5) . . . . ?
C3A C4A C5A N1A 0.7(6) . . . . ?
C3A C4A C5A C6A -176.6(4) . . . . ?
C7A O1A C6A C5A -163.0(3) . . . . ?
Hg1A O1A C6A C5A -37.3(4) . . . . ?
N1A C5A C6A O1A 26.3(5) . . . . ?
C4A C5A C6A O1A -156.2(4) . . . . ?
C6A O1A C7A C8A 150.1(3) . . . . ?
Hg1A O1A C7A C8A 25.8(4) . . . . ?
C12A N2A C8A C9A 1.5(6) . . . . ?
Hg1A N2A C8A C9A -178.8(3) . . . . ?
C12A N2A C8A C7A -174.9(4) . . . . ?
Hg1A N2A C8A C7A 4.7(5) . . . . ?
O1A C7A C8A N2A -21.8(5) . . . . ?
O1A C7A C8A C9A 161.6(4) . . . . ?
N2A C8A C9A C10A -1.2(6) . . . . ?
C7A C8A C9A C10A 175.3(4) . . . . ?
C8A C9A C10A C11A 0.6(6) . . . . ?
C9A C10A C11A C12A -0.3(7) . . . . ?
C8A N2A C12A C11A -1.2(6) . . . . ?
Hg1A N2A C12A C11A 179.1(3) . . . . ?
C8A N2A C12A C13A 175.5(4) . . . . ?
Hg1A N2A C12A C13A -4.2(5) . . . . ?
C10A C11A C12A N2A 0.6(6) . . . . ?
C10A C11A C12A C13A -175.9(4) . . . . ?
C14A O2A C13A C12A -167.6(3) . . . . ?
Hg1A O2A C13A C12A -51.8(3) . . . . ?
N2A C12A C13A O2A 43.9(5) . . . . ?
C11A C12A C13A O2A -139.4(4) . . . . ?
C13A O2A C14A C15A 82.1(4) . . . . ?
Hg1A O2A C14A C15A -28.0(4) . . . . ?
C19A N3A C15A C16A 1.9(6) . . . . ?
Hg1A N3A C15A C16A -172.9(3) . . . . ?
C19A N3A C15A C14A 179.6(4) . . . . ?
Hg1A N3A C15A C14A 4.7(5) . . . . ?
O2A C14A C15A N3A 18.4(6) . . . . ?
O2A C14A C15A C16A -163.9(4) . . . . ?
N3A C15A C16A C17A 0.3(7) . . . . ?
C14A C15A C16A C17A -177.3(4) . . . . ?
C15A C16A C17A C18A -1.7(7) . . . . ?
C16A C17A C18A C19A 0.7(7) . . . . ?
C15A N3A C19A C18A -3.0(7) . . . . ?
Hg1A N3A C19A C18A 172.1(4) . . . . ?
C17A C18A C19A N3A 1.6(7) . . . . ?
C5B N1B C1B C2B -0.8(7) . . . . ?
Hg1B N1B C1B C2B -179.6(3) . . . . ?
N1B C1B C2B C3B 0.7(7) . . . . ?
C1B C2B C3B C4B 0.5(7) . . . . ?
C2B C3B C4B C5B -1.4(7) . . . . ?
C1B N1B C5B C4B -0.2(7) . . . . ?
Hg1B N1B C5B C4B 178.6(3) . . . . ?
C1B N1B C5B C6B 177.0(4) . . . . ?
Hg1B N1B C5B C6B -4.2(5) . . . . ?
C3B C4B C5B N1B 1.3(7) . . . . ?
C3B C4B C5B C6B -175.9(4) . . . . ?
C7B O1B C6B C5B -165.3(4) . . . . ?
Hg1B O1B C6B C5B -37.6(4) . . . . ?
N1B C5B C6B O1B 30.3(5) . . . . ?
C4B C5B C6B O1B -152.4(4) . . . . ?
C6B O1B C7B C8B 152.2(4) . . . . ?
Hg1B O1B C7B C8B 25.9(5) . . . . ?
C12B N2B C8B C9B -0.2(7) . . . . ?
Hg1B N2B C8B C9B 178.6(3) . . . . ?
C12B N2B C8B C7B -177.1(4) . . . . ?
Hg1B N2B C8B C7B 1.8(6) . . . . ?
O1B C7B C8B N2B -20.0(6) . . . . ?
O1B C7B C8B C9B 163.1(4) . . . . ?
N2B C8B C9B C10B -2.0(7) . . . . ?
C7B C8B C9B C10B 174.9(5) . . . . ?
C8B C9B C10B C11B 2.7(7) . . . . ?
C9B C10B C11B C12B -1.2(7) . . . . ?
C8B N2B C12B C11B 1.8(7) . . . . ?
Hg1B N2B C12B C11B -177.1(3) . . . . ?
C8B N2B C12B C13B 180.0(4) . . . . ?
Hg1B N2B C12B C13B 1.0(5) . . . . ?
C10B C11B C12B N2B -1.1(7) . . . . ?
C10B C11B C12B C13B -179.2(4) . . . . ?
C14B O2B C13B C12B -170.9(3) . . . . ?
Hg1B O2B C13B C12B -54.6(3) . . . . ?
N2B C12B C13B O2B 41.6(5) . . . . ?
C11B C12B C13B O2B -140.2(4) . . . . ?
C13B O2B C14B C15B 76.9(4) . . . . ?
Hg1B O2B C14B C15B -33.7(4) . . . . ?
C19B N3B C15B C16B -0.1(6) . . . . ?
Hg1B N3B C15B C16B 173.2(3) . . . . ?
C19B N3B C15B C14B 178.1(4) . . . . ?
Hg1B N3B C15B C14B -8.6(5) . . . . ?
O2B C14B C15B N3B 30.3(6) . . . . ?
O2B C14B C15B C16B -151.5(4) . . . . ?
N3B C15B C16B C17B 0.9(7) . . . . ?
C14B C15B C16B C17B -177.2(4) . . . . ?
C15B C16B C17B C18B -0.3(7) . . . . ?
C16B C17B C18B C19B -1.1(7) . . . . ?
C15B N3B C19B C18B -1.5(7) . . . . ?
Hg1B N3B C19B C18B -174.8(4) . . . . ?
C17B C18B C19B N3B 2.1(7) . . . . ?
O5A Cl1A O3A Hg1A -111.62(19) . . . . ?
O6A Cl1A O3A Hg1A 126.64(18) . . . . ?
O4A Cl1A O3A Hg1A 8.1(2) . . . . ?
O5A Cl1A O4A Hg1A 111.70(19) . . . . ?
O6A Cl1A O4A Hg1A -127.27(17) . . . . ?
O3A Cl1A O4A Hg1A -8.3(2) . . . . ?
O9A Cl2A O7A Hg1A 89.2(2) . . . . ?
O8A Cl2A O7A Hg1A -31.6(2) . . . . ?
O10A Cl2A O7A Hg1A -151.05(18) . . . . ?
O9A Cl2A O8A Hg1A -96.20(17) . . . . ?
O10A Cl2A O8A Hg1A 142.76(17) . . . . ?
O7A Cl2A O8A Hg1A 23.93(19) . . . . ?
O5B Cl1B O3B Hg1B -124.5(2) . . . . ?
O4B Cl1B O3B Hg1B -4.0(2) . . . . ?
O6B Cl1B O3B Hg1B 115.5(2) . . . . ?
O5B Cl1B O4B Hg1B 123.8(2) . . . . ?
O6B Cl1B O4B Hg1B -115.74(19) . . . . ?
O3B Cl1B O4B Hg1B 3.5(2) . . . . ?
O10B Cl2B O7B Hg1B 93.9(4) . . . . ?
O8B Cl2B O7B Hg1B -21.4(14) . . . . ?
O9B Cl2B O7B Hg1B -155.6(7) . . . . ?
O7B Cl2B O8B Hg1B 21.6(14) . . . . ?
O10B Cl2B O8B Hg1B -82.3(7) . . . . ?
O9B Cl2B O8B Hg1B 155.2(9) . . . . ?
O9C Cl2C O7C Hg1B 138.1(11) . . . . ?
O10C Cl2C O7C Hg1B -105.2(6) . . . . ?
O8C Cl2C O7C Hg1B 8.9(11) . . . . ?
O7C Cl2C O8C Hg1B -6.1(7) . . . . ?
O9C Cl2C O8C Hg1B -149.1(7) . . . . ?
O10C Cl2C O8C Hg1B 91.3(6) . . . . ?

_refine_diff_density_max         2.260
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.155

_shelxl_version_number           2014/5


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

data_dcb110_0m
_database_code_depnum_ccdc_archive 'CCDC 1484426'
_audit_update_record             
;
2016-06-10 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

#=====================================================================  
_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        
"(diperchlorato-O,O')(2,6-bis(2-pyridylmethoxymethyl)pyridine-N,N',N'',O,O') mercury(ii)"
_chemical_name_common            ?
_chemical_melting_point          437
_chemical_formula_moiety         'C19 H19 Cl2 Hg N3 O10'
_chemical_formula_sum            'C19 H19 Cl2 Hg N3 O10'
_chemical_formula_weight         720.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.8779(2)
_cell_length_b                   8.53690(10)
_cell_length_c                   21.7533(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.2000(10)
_cell_angle_gamma                90
_cell_volume                     2196.72(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      69.90

_exptl_crystal_description       blade
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    15.397
_shelx_estimated_absorpt_T_min   0.066
_shelx_estimated_absorpt_T_max   0.351
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0498
_exptl_absorpt_correction_T_max  0.5353
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24803
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.737
_diffrn_reflns_theta_max         66.984
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3899
_reflns_number_gt                3734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.6 (CCDC, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+7.1878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3899
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.30011(2) 0.73942(2) 0.36434(2) 0.01165(7) Uani 1 1 d . . . . .
Cl1 Cl 0.57872(7) 0.82050(11) 0.34178(4) 0.0173(2) Uani 1 1 d . . . . .
Cl2 Cl -0.00305(7) 0.62179(10) 0.39261(4) 0.01297(18) Uani 1 1 d . . . . .
O1 O 0.3234(2) 0.7164(3) 0.48025(12) 0.0126(5) Uani 1 1 d . . . . .
O2 O 0.2999(2) 0.9794(3) 0.29225(11) 0.0147(5) Uani 1 1 d . . . . .
O3 O 0.5033(2) 0.8471(3) 0.39046(13) 0.0209(6) Uani 1 1 d . . . . .
O4 O 0.5194(3) 0.7239(4) 0.29486(16) 0.0297(7) Uani 1 1 d . . . . .
O5 O 0.6059(3) 0.9678(4) 0.31498(16) 0.0354(8) Uani 1 1 d . . . . .
O6 O 0.6780(3) 0.7425(4) 0.36779(19) 0.0360(9) Uani 1 1 d . . . . .
O7 O 0.1149(2) 0.5732(3) 0.40096(12) 0.0175(6) Uani 1 1 d . . . . .
O8 O -0.0104(3) 0.7839(3) 0.41130(14) 0.0210(6) Uani 1 1 d . . . . .
O9 O -0.0683(2) 0.5243(4) 0.43034(12) 0.0217(6) Uani 1 1 d . . . . .
O10 O -0.0431(2) 0.6044(4) 0.32848(12) 0.0223(6) Uani 1 1 d . . . . .
N1 N 0.3730(3) 0.5041(4) 0.39433(14) 0.0137(7) Uani 1 1 d . . . . .
N2 N 0.2261(2) 0.9495(4) 0.40761(14) 0.0117(6) Uani 1 1 d . . . . .
N3 N 0.2300(3) 0.6736(4) 0.26717(14) 0.0142(7) Uani 1 1 d . . . . .
C1 C 0.4144(3) 0.4085(5) 0.35215(18) 0.0153(8) Uani 1 1 d . . . . .
H1 H 0.4157 0.4451 0.3110 0.018 Uiso 1 1 calc R U . . .
C2 C 0.4545(4) 0.2604(5) 0.3665(2) 0.0193(9) Uani 1 1 d . . . . .
H2 H 0.4815 0.1948 0.3357 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4545(3) 0.2097(5) 0.42721(19) 0.0175(8) Uani 1 1 d . . . . .
H3 H 0.4819 0.1083 0.4387 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4143(3) 0.3076(5) 0.47076(18) 0.0169(8) Uani 1 1 d . . . . .
H4 H 0.4154 0.2749 0.5126 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3725(3) 0.4540(5) 0.45311(17) 0.0134(8) Uani 1 1 d . . . . .
C6 C 0.3214(3) 0.5567(4) 0.49951(16) 0.0135(8) Uani 1 1 d . . . . .
H6A H 0.2424 0.5240 0.5035 0.016 Uiso 1 1 calc R U . . .
H6B H 0.3646 0.5453 0.5404 0.016 Uiso 1 1 calc R U . . .
C7 C 0.2468(3) 0.8154(5) 0.50839(17) 0.0162(8) Uani 1 1 d . . . . .
H7A H 0.2813 0.8494 0.5494 0.019 Uiso 1 1 calc R U . . .
H7B H 0.1770 0.7565 0.5146 0.019 Uiso 1 1 calc R U . . .
C8 C 0.2177(3) 0.9574(5) 0.46878(17) 0.0141(8) Uani 1 1 d . . . . .
C9 C 0.1739(3) 1.0881(5) 0.49575(17) 0.0156(8) Uani 1 1 d . . . . .
H9 H 0.1711 1.0929 0.5392 0.019 Uiso 1 1 calc R U . . .
C10 C 0.1343(3) 1.2115(5) 0.45878(19) 0.0168(8) Uani 1 1 d . . . . .
H10 H 0.1023 1.3012 0.4763 0.020 Uiso 1 1 calc R U . . .
C11 C 0.1420(3) 1.2025(5) 0.39570(18) 0.0154(8) Uani 1 1 d . . . . .
H11 H 0.1148 1.2857 0.3694 0.018 Uiso 1 1 calc R U . . .
C12 C 0.1898(3) 1.0708(5) 0.37139(17) 0.0139(8) Uani 1 1 d . . . . .
C13 C 0.1968(3) 1.0550(5) 0.30300(17) 0.0164(8) Uani 1 1 d . . . . .
H13A H 0.1320 0.9930 0.2845 0.020 Uiso 1 1 calc R U . . .
H13B H 0.1938 1.1600 0.2835 0.020 Uiso 1 1 calc R U . . .
C14 C 0.2992(3) 0.9225(5) 0.23006(17) 0.0167(8) Uani 1 1 d . . . . .
H14A H 0.3779 0.9027 0.2206 0.020 Uiso 1 1 calc R U . . .
H14B H 0.2668 1.0038 0.2012 0.020 Uiso 1 1 calc R U . . .
C15 C 0.2319(3) 0.7747(5) 0.22027(18) 0.0140(8) Uani 1 1 d . . . . .
C16 C 0.1761(4) 0.7406(4) 0.1627(2) 0.0185(9) Uani 1 1 d . . . . .
H16 H 0.1748 0.8147 0.1301 0.022 Uiso 1 1 calc R U . . .
C17 C 0.1222(3) 0.5971(5) 0.15354(18) 0.0204(9) Uani 1 1 d . . . . .
H17 H 0.0854 0.5712 0.1143 0.024 Uiso 1 1 calc R U . . .
C18 C 0.1225(3) 0.4922(5) 0.20193(18) 0.0182(8) Uani 1 1 d . . . . .
H18 H 0.0871 0.3927 0.1965 0.022 Uiso 1 1 calc R U . . .
C19 C 0.1756(3) 0.5363(5) 0.25833(18) 0.0172(8) Uani 1 1 d . . . . .
H19 H 0.1736 0.4667 0.2923 0.021 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N2 2.242(3) . ?
Hg1 N1 2.260(3) . ?
Hg1 N3 2.271(3) . ?
Hg1 O1 2.519(3) . ?
Hg1 O2 2.580(3) . ?
Hg1 O3 2.597(3) . ?
Hg1 O7 2.794(3) . ?
Hg1 O4 3.130(4) . ?
Cl1 O6 1.426(4) . ?
Cl1 O5 1.435(3) . ?
Cl1 O4 1.445(3) . ?
Cl1 O3 1.465(3) . ?
Cl2 O10 1.440(3) . ?
Cl2 O9 1.443(3) . ?
Cl2 O8 1.447(3) . ?
Cl2 O7 1.456(3) . ?
O1 C7 1.420(5) . ?
O1 C6 1.427(5) . ?
O2 C13 1.422(5) . ?
O2 C14 1.436(4) . ?
N1 C5 1.349(5) . ?
N1 C1 1.353(5) . ?
N2 C8 1.345(5) . ?
N2 C12 1.348(5) . ?
N3 C15 1.338(5) . ?
N3 C19 1.344(5) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.506(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.384(5) . ?
C9 C10 1.382(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.503(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.498(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.393(6) . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9500 . ?
C19 H19 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
N2 Hg1 N1 138.11(11) . . ?
N2 Hg1 N3 117.67(11) . . ?
N1 Hg1 N3 98.46(11) . . ?
N2 Hg1 O1 69.74(10) . . ?
N1 Hg1 O1 68.74(10) . . ?
N3 Hg1 O1 155.50(10) . . ?
N2 Hg1 O2 68.97(9) . . ?
N1 Hg1 O2 149.37(10) . . ?
N3 Hg1 O2 69.56(10) . . ?
O1 Hg1 O2 131.63(8) . . ?
N2 Hg1 O3 90.98(10) . . ?
N1 Hg1 O3 85.82(10) . . ?
N3 Hg1 O3 123.10(10) . . ?
O1 Hg1 O3 78.06(9) . . ?
O2 Hg1 O3 78.56(9) . . ?
N2 Hg1 O7 86.43(9) . . ?
N1 Hg1 O7 75.96(9) . . ?
N3 Hg1 O7 84.72(10) . . ?
O1 Hg1 O7 72.11(8) . . ?
O2 Hg1 O7 128.26(8) . . ?
O3 Hg1 O7 149.05(8) . . ?
N2 Hg1 O4 127.71(10) . . ?
N1 Hg1 O4 77.76(10) . . ?
N3 Hg1 O4 77.93(10) . . ?
O1 Hg1 O4 117.35(9) . . ?
O2 Hg1 O4 72.24(8) . . ?
O3 Hg1 O4 47.40(8) . . ?
O7 Hg1 O4 145.83(8) . . ?
O6 Cl1 O5 111.2(2) . . ?
O6 Cl1 O4 110.3(2) . . ?
O5 Cl1 O4 109.0(2) . . ?
O6 Cl1 O3 108.9(2) . . ?
O5 Cl1 O3 109.41(18) . . ?
O4 Cl1 O3 107.93(19) . . ?
O10 Cl2 O9 110.13(17) . . ?
O10 Cl2 O8 110.33(18) . . ?
O9 Cl2 O8 110.05(18) . . ?
O10 Cl2 O7 108.73(17) . . ?
O9 Cl2 O7 108.93(17) . . ?
O8 Cl2 O7 108.62(17) . . ?
C7 O1 C6 114.4(3) . . ?
C7 O1 Hg1 111.6(2) . . ?
C6 O1 Hg1 111.4(2) . . ?
C13 O2 C14 112.1(3) . . ?
C13 O2 Hg1 102.4(2) . . ?
C14 O2 Hg1 107.7(2) . . ?
Cl1 O3 Hg1 113.82(15) . . ?
Cl1 O4 Hg1 90.51(16) . . ?
Cl2 O7 Hg1 126.37(15) . . ?
C5 N1 C1 119.0(3) . . ?
C5 N1 Hg1 121.4(3) . . ?
C1 N1 Hg1 119.6(2) . . ?
C8 N2 C12 119.4(3) . . ?
C8 N2 Hg1 121.5(2) . . ?
C12 N2 Hg1 119.1(2) . . ?
C15 N3 C19 119.6(3) . . ?
C15 N3 Hg1 121.3(3) . . ?
C19 N3 Hg1 118.7(2) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 119.2(3) . . ?
C4 C5 C6 119.7(3) . . ?
O1 C6 C5 110.0(3) . . ?
O1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O1 C7 C8 110.8(3) . . ?
O1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C9 121.6(4) . . ?
N2 C8 C7 119.4(3) . . ?
C9 C8 C7 118.8(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 121.4(3) . . ?
N2 C12 C13 117.8(3) . . ?
C11 C12 C13 120.8(3) . . ?
O2 C13 C12 109.2(3) . . ?
O2 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
O2 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
O2 C14 C15 112.1(3) . . ?
O2 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
O2 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C16 120.7(4) . . ?
N3 C15 C14 118.7(3) . . ?
C16 C15 C14 120.6(4) . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
N3 C19 C18 122.7(4) . . ?
N3 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?

_refine_diff_density_max         1.386
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.110

_shelxl_version_number           2014/5


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 
'acetonitrile/m-xylene or acetone'
