# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 846224'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT223_3                   
;
PROBLEM: Large Solvent/Anion H    Ueq(max)/Ueq(min) .....       10.0 Ratio 
RESPONSE: There is disorder in the structure which has been modelled.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H54 Cd2 N8 O H), 6(C3 H7 N O), 3(Cd I4)'
_chemical_formula_sum            'C90 H152 Cd7 I12 N22 O8'
_chemical_formula_weight         3979.94

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   17.6212(4)
_cell_length_b                   17.6212(4)
_cell_length_c                   71.599(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19253.4(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11244
_exptl_absorpt_coefficient_mu    4.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_T_max  0.221
_exptl_absorpt_process_details   
;
Higashi, T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58156
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4923
_reflns_number_gt                4518
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO V2.40'
_computing_cell_refinement       'RAPID AUTO V2.40'
_computing_data_reduction        'RAPID AUTO V2.40'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0285P)²+161.2851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4923
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3484(3) 0.7529(3) -0.05442(5) 0.0448(10) Uani 1 1 d . . .
H1A H 0.3256 0.7476 -0.0670 0.054 Uiso 1 1 calc R . .
H1B H 0.4110 0.7939 -0.0548 0.054 Uiso 1 1 calc R . .
C2 C 0.3053(3) 0.7884(3) -0.04165(5) 0.0421(9) Uani 1 1 d . . .
H2A H 0.3167 0.8450 -0.0462 0.051 Uiso 1 1 calc R . .
H2B H 0.2424 0.7490 -0.0417 0.051 Uiso 1 1 calc R . .
C3 C 0.4231(3) 0.8817(3) -0.01981(5) 0.0403(9) Uani 1 1 d . . .
H3A H 0.4136 0.9310 -0.0212 0.048 Uiso 1 1 calc R . .
H3B H 0.4646 0.8863 -0.0293 0.048 Uiso 1 1 calc R . .
C4 C 0.4592(2) 0.8831(2) -0.00073(5) 0.0331(8) Uani 1 1 d . . .
C5 C 0.5252(3) 0.8627(2) 0.00169(5) 0.0376(8) Uani 1 1 d . . .
H5 H 0.5530 0.8562 -0.0087 0.045 Uiso 1 1 calc R . .
C6 C 0.5501(2) 0.8518(3) 0.01927(6) 0.0370(8) Uani 1 1 d . . .
H6 H 0.5934 0.8368 0.0206 0.044 Uiso 1 1 calc R . .
C7 C 0.5110(2) 0.8633(2) 0.03505(5) 0.0317(7) Uani 1 1 d . . .
C8 C 0.4487(2) 0.8889(2) 0.03264(5) 0.0311(7) Uani 1 1 d . . .
H8 H 0.4246 0.9002 0.0431 0.037 Uiso 1 1 calc R . .
C9 C 0.4220(2) 0.8980(2) 0.01502(5) 0.0334(7) Uani 1 1 d . . .
H9 H 0.3794 0.9140 0.0137 0.040 Uiso 1 1 calc R . .
C10 C 0.5301(3) 0.8413(2) 0.05407(5) 0.0364(8) Uani 1 1 d . . .
H10A H 0.5117 0.8679 0.0636 0.044 Uiso 1 1 calc R . .
H10B H 0.5926 0.8641 0.0554 0.044 Uiso 1 1 calc R . .
C11 C 0.4900(3) 0.7186(3) 0.07584(5) 0.0425(9) Uani 1 1 d . . .
H11A H 0.5490 0.7573 0.0803 0.051 Uiso 1 1 calc R . .
H11B H 0.4797 0.6592 0.0760 0.051 Uiso 1 1 calc R . .
C12 C 0.4247(3) 0.7248(3) 0.08869(5) 0.0468(10) Uani 1 1 d . . .
H12A H 0.4320 0.7090 0.1013 0.056 Uiso 1 1 calc R . .
H12B H 0.4367 0.7848 0.0889 0.056 Uiso 1 1 calc R . .
C13 C 0.8033(6) 0.1123(6) 0.02238(12) 0.0430(13) Uani 0.50 1 d P A 1
H13 H 0.8253 0.1499 0.0326 0.7(5) Uiso 0.50 1 calc PR A 1
C14 C 0.8481(13) 0.0183(11) 0.03788(18) 0.102(4) Uani 0.50 1 d P A 1
H14A H 0.9035 0.0247 0.0343 0.12(6) Uiso 0.50 1 calc PR A 1
H14B H 0.8100 -0.0405 0.0422 0.19(9) Uiso 0.50 1 calc PR A 1
H14C H 0.8569 0.0588 0.0477 0.04(2) Uiso 0.50 1 calc PR A 1
C15 C 0.7862(9) -0.0138(7) 0.00496(19) 0.073(2) Uani 0.50 1 d P A 1
H15A H 0.7521 -0.0748 0.0081 0.08(4) Uiso 0.50 1 calc PR A 1
H15B H 0.8392 -0.0029 -0.0012 0.21(11) Uiso 0.50 1 calc PR A 1
H15C H 0.7530 0.0017 -0.0032 0.04(2) Uiso 0.50 1 calc PR A 1
C13' C 0.7629(6) 0.0524(6) 0.00760(12) 0.0430(13) Uani 0.50 1 d P A 2
H13' H 0.7318 0.0116 -0.0017 0.7(5) Uiso 0.50 1 calc PR A 2
C14' C 0.8093(9) -0.0462(7) 0.01981(19) 0.073(2) Uani 0.50 1 d P A 2
H14D H 0.8689 -0.0336 0.0203 0.06(3) Uiso 0.50 1 calc PR A 2
H14E H 0.7834 -0.0743 0.0082 0.04(3) Uiso 0.50 1 calc PR A 2
H14F H 0.7769 -0.0842 0.0300 0.05(3) Uiso 0.50 1 calc PR A 2
C15' C 0.8369(12) 0.0862(11) 0.03721(18) 0.102(4) Uani 0.50 1 d P A 2
H15D H 0.8961 0.1001 0.0396 0.07(4) Uiso 0.50 1 calc PR A 2
H15E H 0.8004 0.0537 0.0475 0.07(4) Uiso 0.50 1 calc PR A 2
H15F H 0.8352 0.1394 0.0356 0.03(2) Uiso 0.50 1 calc PR A 2
Cd1 Cd 0.3333 0.6667 -0.013810(6) 0.02759(10) Uani 1 3 d S . .
Cd2 Cd 0.3333 0.6667 0.047406(6) 0.03173(11) Uani 1 3 d S . .
Cd3 Cd 0.36042(2) 1.02709(2) 0.0833 0.03743(10) Uani 1 2 d S . .
I1 I 0.26536(2) 0.951775(19) 0.050210(4) 0.04427(9) Uani 1 1 d . . .
I2 I 0.519418(17) 1.031312(19) 0.081719(4) 0.04515(9) Uani 1 1 d . . .
N1 N 0.3333 0.6667 -0.04820(7) 0.0389(13) Uani 1 3 d S . .
N2 N 0.3387(2) 0.7980(2) -0.02221(4) 0.0336(6) Uani 1 1 d . . .
H2 H 0.2990 0.8023 -0.0148 0.040 Uiso 1 1 calc R . .
N3 N 0.4816(2) 0.7434(2) 0.05646(4) 0.0337(7) Uani 1 1 d . . .
H3 H 0.5096 0.7231 0.0491 0.040 Uiso 1 1 calc R . .
N4 N 0.3333 0.6667 0.08262(8) 0.0403(13) Uani 1 3 d S . .
N5 N 0.8073(3) 0.0368(2) 0.02133(5) 0.0474(9) Uani 1 1 d . . .
O1 O 0.3333 0.6667 0.01698(5) 0.0340(10) Uani 1 3 d S . .
O2 O 0.7670(3) 0.1282(3) 0.00837(6) 0.0717(11) 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
C1 N1 1.474(4) . ?
C1 C2 1.511(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.488(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.491(5) . ?
C3 C4 1.501(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.389(6) . ?
C4 C9 1.394(5) . ?
C5 C6 1.378(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(5) . ?
C7 C10 1.500(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N3 1.503(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.484(5) . ?
C11 C12 1.518(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N4 1.477(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O2 1.293(9) . ?
C13 N5 1.369(9) . ?
C13 H13 0.9300 . ?
C14 N5 1.505(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N5 1.406(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13' O2 1.303(9) . ?
C13' N5 1.367(9) . ?
C13' H13' 0.9300 . ?
C14' N5 1.485(10) . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' N5 1.367(13) . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
Cd1 O1 2.204(4) . ?
Cd1 N2 2.348(3) . ?
Cd1 N2 2.348(3) 2_665 ?
Cd1 N2 2.348(3) 3_565 ?
Cd1 N1 2.462(5) . ?
Cd2 O1 2.179(4) . ?
Cd2 N3 2.355(3) 2_665 ?
Cd2 N3 2.355(3) . ?
Cd2 N3 2.355(3) 3_565 ?
Cd2 N4 2.521(5) . ?
Cd3 I2 2.7676(3) 18_454 ?
Cd3 I2 2.7677(3) . ?
Cd3 I1 2.8228(3) 18_454 ?
Cd3 I1 2.8229(3) . ?
N1 C1 1.474(4) 2_665 ?
N1 C1 1.474(4) 3_565 ?
N2 H2 0.9100 . ?
N3 H3 0.9100 . ?
N4 C12 1.477(5) 2_665 ?
N4 C12 1.477(5) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.1(3) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 111.1(3) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 109.0(3) . . ?
N2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C9 118.8(3) . . ?
C5 C4 C3 120.8(4) . . ?
C9 C4 C3 120.2(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 C10 120.6(3) . . ?
C8 C7 C10 120.8(3) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C4 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C4 C9 H9 120.1 . . ?
C7 C10 N3 109.1(3) . . ?
C7 C10 H10A 109.9 . . ?
N3 C10 H10A 109.9 . . ?
C7 C10 H10B 109.9 . . ?
N3 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N3 C11 C12 110.9(3) . . ?
N3 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 C11 112.0(4) . . ?
N4 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O2 C13 N5 116.1(7) . . ?
O2 C13 H13 122.0 . . ?
N5 C13 H13 122.0 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
O2 C13' N5 115.5(7) . . ?
O2 C13' H13' 122.2 . . ?
N5 C13' H13' 122.2 . . ?
N5 C14' H14D 109.5 . . ?
N5 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
N5 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
N5 C15' H15D 109.5 . . ?
N5 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
N5 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O1 Cd1 N2 104.84(7) . . ?
O1 Cd1 N2 104.84(7) . 2_665 ?
N2 Cd1 N2 113.68(6) . 2_665 ?
O1 Cd1 N2 104.84(7) . 3_565 ?
N2 Cd1 N2 113.68(6) . 3_565 ?
N2 Cd1 N2 113.68(6) 2_665 3_565 ?
O1 Cd1 N1 180.0 . . ?
N2 Cd1 N1 75.16(7) . . ?
N2 Cd1 N1 75.16(7) 2_665 . ?
N2 Cd1 N1 75.16(7) 3_565 . ?
O1 Cd2 N3 105.98(8) . 2_665 ?
O1 Cd2 N3 105.98(8) . . ?
N3 Cd2 N3 112.72(7) 2_665 . ?
O1 Cd2 N3 105.98(8) . 3_565 ?
N3 Cd2 N3 112.72(7) 2_665 3_565 ?
N3 Cd2 N3 112.72(7) . 3_565 ?
O1 Cd2 N4 180.0 . . ?
N3 Cd2 N4 74.02(8) 2_665 . ?
N3 Cd2 N4 74.02(8) . . ?
N3 Cd2 N4 74.02(8) 3_565 . ?
I2 Cd3 I2 117.387(18) 18_454 . ?
I2 Cd3 I1 109.417(8) 18_454 18_454 ?
I2 Cd3 I1 102.724(9) . 18_454 ?
I2 Cd3 I1 102.722(9) 18_454 . ?
I2 Cd3 I1 109.411(8) . . ?
I1 Cd3 I1 115.750(18) 18_454 . ?
C1 N1 C1 111.3(2) . 2_665 ?
C1 N1 C1 111.3(2) . 3_565 ?
C1 N1 C1 111.3(2) 2_665 3_565 ?
C1 N1 Cd1 107.6(2) . . ?
C1 N1 Cd1 107.6(2) 2_665 . ?
C1 N1 Cd1 107.6(2) 3_565 . ?
C2 N2 C3 111.3(3) . . ?
C2 N2 Cd1 108.0(2) . . ?
C3 N2 Cd1 118.3(2) . . ?
C2 N2 H2 106.2 . . ?
C3 N2 H2 106.2 . . ?
Cd1 N2 H2 106.2 . . ?
C11 N3 C10 111.2(3) . . ?
C11 N3 Cd2 109.5(2) . . ?
C10 N3 Cd2 117.3(2) . . ?
C11 N3 H3 106.1 . . ?
C10 N3 H3 106.1 . . ?
Cd2 N3 H3 106.1 . . ?
C12 N4 C12 111.7(2) 2_665 . ?
C12 N4 C12 111.7(2) 2_665 3_565 ?
C12 N4 C12 111.7(2) . 3_565 ?
C12 N4 Cd2 107.1(3) 2_665 . ?
C12 N4 Cd2 107.1(3) . . ?
C12 N4 Cd2 107.1(3) 3_565 . ?
C13' N5 C15' 123.1(7) . . ?
C13' N5 C13 62.1(5) . . ?
C15' N5 C13 61.7(7) . . ?
C13' N5 C15 62.1(6) . . ?
C15' N5 C15 173.2(10) . . ?
C13 N5 C15 122.5(6) . . ?
C13' N5 C14' 116.3(7) . . ?
C15' N5 C14' 119.9(8) . . ?
C13 N5 C14' 178.3(7) . . ?
C15 N5 C14' 56.1(7) . . ?
C13' N5 C14 173.7(9) . . ?
C15' N5 C14 53.9(7) . . ?
C13 N5 C14 115.5(7) . . ?
C15 N5 C14 121.4(8) . . ?
C14' N5 C14 66.1(7) . . ?
Cd2 O1 Cd1 180.0 . . ?
C13 O2 C13' 65.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.138
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 846225'




_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;


_cell_special_details            ?

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
' (C36 H54 Cd2 Cl N8), (Cd Cl4), (Cl), 4.5(H2 O)'
_chemical_formula_sum            'C36 H63 Cd3 Cl6 N8 O4.50'
_chemical_formula_weight         1229.84
_chemical_absolute_configuration unk

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2
_symmetry_space_group_name_Hall  'C 2y '

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

_cell_length_a                   10.1322(14)
_cell_length_b                   18.536(2)
_cell_length_c                   26.333(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.012(2)
_cell_angle_gamma                90.00
_cell_volume                     4884.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2468
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_process_details   SADABS

_exptl_special_details           ?

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13923
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.33
_reflns_number_total             9580
_reflns_number_gt                8690
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0849P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_number_reflns         9580
_refine_ls_number_parameters     526
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.2755(6) 0.2099(4) 0.2918(2) 0.0206(13) Uani 1 1 d . . .
H1A H 0.2228 0.2269 0.2591 0.025 Uiso 1 1 calc R . .
H1B H 0.3015 0.1591 0.2870 0.025 Uiso 1 1 calc R . .
C2 C 0.4018(7) 0.2565(4) 0.3051(3) 0.0221(14) Uani 1 1 d . . .
H2A H 0.4550 0.2536 0.2767 0.026 Uiso 1 1 calc R . .
H2B H 0.3753 0.3075 0.3085 0.026 Uiso 1 1 calc R . .
C3 C 0.1144(6) 0.2814(4) 0.3310(3) 0.0218(14) Uani 1 1 d . . .
H3A H 0.0302 0.2751 0.3066 0.026 Uiso 1 1 calc R . .
H3B H 0.1663 0.3205 0.3177 0.026 Uiso 1 1 calc R . .
C4 C 0.0813(6) 0.3033(4) 0.3843(3) 0.0196(13) Uani 1 1 d . . .
H4A H 0.0308 0.3492 0.3812 0.024 Uiso 1 1 calc R . .
H4B H 0.0240 0.2658 0.3965 0.024 Uiso 1 1 calc R . .
C5 C 0.1071(7) 0.1497(4) 0.3346(3) 0.0214(14) Uani 1 1 d . . .
H5A H 0.0713 0.1355 0.2989 0.026 Uiso 1 1 calc R . .
H5B H 0.0305 0.1613 0.3524 0.026 Uiso 1 1 calc R . .
C6 C 0.1841(7) 0.0877(4) 0.3615(2) 0.0230(14) Uani 1 1 d . . .
H6A H 0.2568 0.0741 0.3423 0.028 Uiso 1 1 calc R . .
H6B H 0.1238 0.0456 0.3614 0.028 Uiso 1 1 calc R . .
C7 C 0.5751(7) 0.1723(4) 0.3453(3) 0.0233(14) Uani 1 1 d . . .
H7A H 0.6352 0.1874 0.3210 0.028 Uiso 1 1 calc R . .
H7B H 0.5210 0.1310 0.3300 0.028 Uiso 1 1 calc R . .
C8 C 0.6567(6) 0.1498(4) 0.3954(2) 0.0173(13) Uani 1 1 d . . .
C9 C 0.7541(6) 0.1971(4) 0.4221(3) 0.0204(14) Uani 1 1 d . . .
H9 H 0.7740 0.2414 0.4067 0.024 Uiso 1 1 calc R . .
C10 C 0.6339(7) 0.0850(4) 0.4188(3) 0.0221(14) Uani 1 1 d . . .
H10 H 0.5712 0.0519 0.4012 0.026 Uiso 1 1 calc R . .
C11 C 0.2684(6) 0.3853(4) 0.4195(2) 0.0204(13) Uani 1 1 d . . .
H11A H 0.2025 0.4233 0.4238 0.024 Uiso 1 1 calc R . .
H11B H 0.2956 0.3914 0.3853 0.024 Uiso 1 1 calc R . .
C12 C 0.3899(6) 0.3927(3) 0.4611(2) 0.0168(12) Uani 1 1 d . . .
C13 C 0.3716(6) 0.3937(3) 0.5123(2) 0.0158(12) Uani 1 1 d . . .
H13 H 0.2838 0.3941 0.5207 0.019 Uiso 1 1 calc R . .
C14 C 0.5173(6) 0.3943(4) 0.4484(3) 0.0193(13) Uani 1 1 d . . .
H14 H 0.5295 0.3958 0.4134 0.023 Uiso 1 1 calc R . .
C15 C 0.1419(6) 0.0991(4) 0.4517(3) 0.0223(14) Uani 1 1 d . . .
H15A H 0.0686 0.1339 0.4411 0.027 Uiso 1 1 calc R . .
H15B H 0.1033 0.0499 0.4498 0.027 Uiso 1 1 calc R . .
C16 C 0.2061(6) 0.1148(4) 0.5056(2) 0.0187(13) Uani 1 1 d . . .
C17 C 0.2999(7) 0.0671(4) 0.5326(3) 0.0227(14) Uani 1 1 d . . .
H17 H 0.3181 0.0223 0.5175 0.027 Uiso 1 1 calc R . .
C18 C 0.1808(6) 0.1793(4) 0.5302(3) 0.0194(13) Uani 1 1 d . . .
H18 H 0.1161 0.2117 0.5131 0.023 Uiso 1 1 calc R . .
C19 C 0.8616(8) 0.1909(4) 0.1757(3) 0.0291(16) Uani 1 1 d . . .
H19A H 0.9438 0.1805 0.1610 0.035 Uiso 1 1 calc R . .
H19B H 0.8881 0.2037 0.2124 0.035 Uiso 1 1 calc R . .
C20 C 0.7872(8) 0.2547(4) 0.1469(3) 0.0320(17) Uani 1 1 d . . .
H20A H 0.7090 0.2674 0.1634 0.038 Uiso 1 1 calc R . .
H20B H 0.8472 0.2971 0.1492 0.038 Uiso 1 1 calc R . .
C21 C 0.8548(7) 0.0588(4) 0.1748(3) 0.0256(15) Uani 1 1 d . . .
H21A H 0.8007 0.0182 0.1848 0.031 Uiso 1 1 calc R . .
H21B H 0.9340 0.0644 0.2018 0.031 Uiso 1 1 calc R . .
C22 C 0.9005(7) 0.0415(4) 0.1234(3) 0.0251(15) Uani 1 1 d . . .
H22A H 0.9568 0.0815 0.1140 0.030 Uiso 1 1 calc R . .
H22B H 0.9557 -0.0028 0.1271 0.030 Uiso 1 1 calc R . .
C23 C 0.6806(7) 0.1270(5) 0.2094(3) 0.0323(16) Uani 1 1 d . . .
H23A H 0.6512 0.1774 0.2135 0.039 Uiso 1 1 calc R . .
H23B H 0.7271 0.1102 0.2432 0.039 Uiso 1 1 calc R . .
C24 C 0.5600(8) 0.0803(5) 0.1928(3) 0.0354(18) Uani 1 1 d . . .
H24A H 0.5008 0.0819 0.2193 0.043 Uiso 1 1 calc R . .
H24B H 0.5890 0.0297 0.1896 0.043 Uiso 1 1 calc R . .
C25 C 0.8472(7) 0.2476(4) 0.0595(3) 0.0320(17) Uani 1 1 d . . .
H25A H 0.9256 0.2174 0.0727 0.038 Uiso 1 1 calc R . .
H25B H 0.8762 0.2987 0.0613 0.038 Uiso 1 1 calc R . .
C26 C 0.7978(6) 0.2280(4) 0.0049(3) 0.0237(15) Uani 1 1 d . . .
C27 C 0.8298(6) 0.1620(4) -0.0158(3) 0.0271(16) Uani 1 1 d . . .
H27 H 0.8899 0.1303 0.0046 0.033 Uiso 1 1 calc R . .
C28 C 0.7079(8) 0.2733(4) -0.0261(3) 0.0294(16) Uani 1 1 d . . .
H28 H 0.6861 0.3188 -0.0130 0.035 Uiso 1 1 calc R . .
C29 C 0.7288(7) -0.0439(4) 0.0816(3) 0.0223(14) Uani 1 1 d . . .
H29A H 0.7978 -0.0796 0.0761 0.027 Uiso 1 1 calc R . .
H29B H 0.7007 -0.0541 0.1152 0.027 Uiso 1 1 calc R . .
C30 C 0.6118(7) -0.0509(4) 0.0400(3) 0.0217(14) Uani 1 1 d . . .
C31 C 0.4805(7) -0.0521(3) 0.0505(3) 0.0205(14) Uani 1 1 d . . .
H31 H 0.4667 -0.0530 0.0854 0.025 Uiso 1 1 calc R . .
C32 C 0.6288(7) -0.0523(4) -0.0126(3) 0.0240(15) Uani 1 1 d . . .
H32 H 0.7162 -0.0533 -0.0214 0.029 Uiso 1 1 calc R . .
C33 C 0.3849(7) 0.1629(4) 0.1481(3) 0.0319(17) Uani 1 1 d . . .
H33A H 0.4317 0.2043 0.1667 0.038 Uiso 1 1 calc R . .
H33B H 0.3176 0.1447 0.1684 0.038 Uiso 1 1 calc R . .
C34 C 0.3164(6) 0.1871(4) 0.0952(3) 0.0259(15) Uani 1 1 d . . .
C35 C 0.2237(7) 0.1420(4) 0.0648(3) 0.0298(17) Uani 1 1 d . . .
H35 H 0.1982 0.0975 0.0784 0.036 Uiso 1 1 calc R . .
C36 C 0.3495(7) 0.2535(4) 0.0749(3) 0.0289(16) Uani 1 1 d . . .
H36 H 0.4114 0.2848 0.0949 0.035 Uiso 1 1 calc R . .
Cd1 Cd 0.34563(4) 0.21593(2) 0.415056(16) 0.01523(11) Uani 1 1 d . . .
Cd2 Cd 0.63930(4) 0.12550(2) 0.087507(17) 0.02020(12) Uani 1 1 d . . .
Cd3 Cd 0.57711(5) 0.42800(3) 0.266063(17) 0.02546(13) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.21403(15) 0.5000 0.0172(4) Uani 1 2 d S . .
Cl2 Cl 0.5000 0.12664(15) 0.0000 0.0215(4) Uani 1 2 d S . .
Cl3 Cl 0.72071(19) 0.35176(11) 0.32847(8) 0.0356(4) Uani 1 1 d . . .
Cl4 Cl 0.3921(2) 0.47427(12) 0.30696(8) 0.0399(5) Uani 1 1 d . . .
Cl5 Cl 0.4823(2) 0.35709(10) 0.18990(7) 0.0340(4) Uani 1 1 d . . .
Cl6 Cl 0.70608(19) 0.52915(10) 0.23784(7) 0.0308(4) Uani 1 1 d . . .
Cl7 Cl 1.0000 0.35876(13) 0.5000 0.0216(5) Uani 1 2 d S . .
Cl8 Cl 0.5000 0.48771(15) 0.0000 0.0296(5) Uani 1 2 d S . .
N1 N 0.1917(5) 0.2141(3) 0.33393(19) 0.0162(10) Uani 1 1 d . . .
N2 N 0.4859(5) 0.2328(3) 0.3539(2) 0.0167(11) Uani 1 1 d . . .
H2 H 0.5411 0.2715 0.3652 0.020 Uiso 1 1 calc R . .
N3 N 0.2061(5) 0.3122(3) 0.4230(2) 0.0174(11) Uani 1 1 d . . .
H3 H 0.1810 0.3089 0.4554 0.021 Uiso 1 1 calc R . .
N4 N 0.2438(5) 0.1048(3) 0.4163(2) 0.0191(11) Uani 1 1 d . . .
H4 H 0.3101 0.0709 0.4268 0.023 Uiso 1 1 calc R . .
N5 N 0.7751(6) 0.1253(4) 0.1715(2) 0.0238(12) Uani 1 1 d . . .
N6 N 0.7417(6) 0.2372(3) 0.0923(2) 0.0250(13) Uani 1 1 d . . .
H6 H 0.6749 0.2703 0.0807 0.030 Uiso 1 1 calc R . .
N7 N 0.7871(6) 0.0310(3) 0.0822(2) 0.0216(12) Uani 1 1 d . . .
H7 H 0.8197 0.0367 0.0513 0.026 Uiso 1 1 calc R . .
N8 N 0.4826(6) 0.1050(3) 0.1417(2) 0.0277(13) Uani 1 1 d . . .
H8 H 0.4323 0.0655 0.1281 0.033 Uiso 1 1 calc R . .
O1W O 0.6172(5) 0.3816(3) 0.0869(2) 0.0354(13) Uani 1 1 d U . .
O2W O 0.8112(8) 0.4735(5) 0.1400(3) 0.063(2) Uani 1 1 d U . .
O3W O 0.8815(6) 0.4638(3) 0.4112(2) 0.0340(13) Uani 1 1 d U . .
O4W O 0.1298(12) 0.2986(7) 0.1695(5) 0.095(4) Uani 0.85 1 d PU . .
O5W O 0.1350(12) 0.4202(8) 0.2439(6) 0.086(4) Uani 0.65 1 d PU . .


_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
C1 N1 1.501(7) . ?
C1 C2 1.538(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.493(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.470(9) . ?
C3 C4 1.548(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.504(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.471(9) . ?
C5 C6 1.504(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.508(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.479(8) . ?
C7 C8 1.503(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.386(9) . ?
C8 C9 1.422(9) . ?
C9 C18 1.363(9) 2_656 ?
C9 H9 0.9500 . ?
C10 C17 1.387(10) 2_656 ?
C10 H10 0.9500 . ?
C11 N3 1.504(9) . ?
C11 C12 1.521(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.384(8) . ?
C12 C13 1.389(9) . ?
C13 C14 1.404(9) 2_656 ?
C13 H13 0.9500 . ?
C14 C13 1.404(9) 2_656 ?
C14 H14 0.9500 . ?
C15 C16 1.495(9) . ?
C15 N4 1.499(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.402(9) . ?
C16 C17 1.407(10) . ?
C17 C10 1.387(10) 2_656 ?
C17 H17 0.9500 . ?
C18 C9 1.363(9) 2_656 ?
C18 H18 0.9500 . ?
C19 N5 1.492(10) . ?
C19 C20 1.537(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N6 1.474(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N5 1.468(10) . ?
C21 C22 1.533(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N7 1.464(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N5 1.487(9) . ?
C23 C24 1.506(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N8 1.517(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N6 1.488(10) . ?
C25 C26 1.491(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.398(11) . ?
C26 C28 1.403(10) . ?
C27 C35 1.371(11) 2_655 ?
C27 H27 0.9500 . ?
C28 C36 1.377(11) 2_655 ?
C28 H28 0.9500 . ?
C29 C30 1.489(10) . ?
C29 N7 1.507(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.402(9) . ?
C30 C32 1.422(10) . ?
C31 C32 1.370(10) 2_655 ?
C31 H31 0.9500 . ?
C32 C31 1.370(10) 2_655 ?
C32 H32 0.9500 . ?
C33 N8 1.488(9) . ?
C33 C34 1.523(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.403(11) . ?
C34 C35 1.409(10) . ?
C35 C27 1.371(11) 2_655 ?
C35 H35 0.9500 . ?
C36 C28 1.377(11) 2_655 ?
C36 H36 0.9500 . ?
Cd1 N3 2.306(5) . ?
Cd1 N4 2.307(6) . ?
Cd1 N2 2.330(5) . ?
Cd1 N1 2.440(5) . ?
Cd1 Cl1 2.5209(5) . ?
Cd2 N6 2.311(6) . ?
Cd2 N7 2.323(6) . ?
Cd2 N8 2.326(6) . ?
Cd2 N5 2.416(6) . ?
Cd2 Cl2 2.5067(5) . ?
Cd3 Cl4 2.458(2) . ?
Cd3 Cl3 2.4629(19) . ?
Cd3 Cl5 2.4636(18) . ?
Cd3 Cl6 2.4657(18) . ?
Cl1 Cd1 2.5209(5) 2_656 ?
Cl2 Cd2 2.5067(5) 2_655 ?
N2 H2 0.9300 . ?
N3 H3 0.9300 . ?
N4 H4 0.9300 . ?
N6 H6 0.9300 . ?
N7 H7 0.9300 . ?
N8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 110.5(5) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 111.9(5) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 C4 111.3(6) . . ?
N1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 111.4(5) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C6 111.5(5) . . ?
N1 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 N4 113.0(5) . . ?
C5 C6 H6A 109.0 . . ?
N4 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
N4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C8 110.0(5) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C10 C8 C9 117.8(6) . . ?
C10 C8 C7 121.6(6) . . ?
C9 C8 C7 120.4(6) . . ?
C18 C9 C8 120.2(6) 2_656 . ?
C18 C9 H9 119.9 2_656 . ?
C8 C9 H9 119.9 . . ?
C8 C10 C17 121.8(6) . 2_656 ?
C8 C10 H10 119.1 . . ?
C17 C10 H10 119.1 2_656 . ?
N3 C11 C12 109.7(5) . . ?
N3 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C14 C12 C13 120.4(6) . . ?
C14 C12 C11 120.5(6) . . ?
C13 C12 C11 119.0(5) . . ?
C12 C13 C14 120.1(6) . 2_656 ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 2_656 . ?
C12 C14 C13 119.5(6) . 2_656 ?
C12 C14 H14 120.3 . . ?
C13 C14 H14 120.3 2_656 . ?
C16 C15 N4 109.7(5) . . ?
C16 C15 H15A 109.7 . . ?
N4 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N4 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C18 C16 C17 117.4(6) . . ?
C18 C16 C15 121.4(6) . . ?
C17 C16 C15 121.1(6) . . ?
C10 C17 C16 120.4(6) 2_656 . ?
C10 C17 H17 119.8 2_656 . ?
C16 C17 H17 119.8 . . ?
C9 C18 C16 122.3(6) 2_656 . ?
C9 C18 H18 118.8 2_656 . ?
C16 C18 H18 118.8 . . ?
N5 C19 C20 110.7(6) . . ?
N5 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N6 C20 C19 111.5(6) . . ?
N6 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N6 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N5 C21 C22 111.3(5) . . ?
N5 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N5 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N7 C22 C21 111.8(6) . . ?
N7 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
N7 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N5 C23 C24 111.8(6) . . ?
N5 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N5 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 N8 111.6(6) . . ?
C23 C24 H24A 109.3 . . ?
N8 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
N8 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N6 C25 C26 111.4(6) . . ?
N6 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N6 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C28 117.8(7) . . ?
C27 C26 C25 121.7(6) . . ?
C28 C26 C25 120.3(7) . . ?
C35 C27 C26 121.5(7) 2_655 . ?
C35 C27 H27 119.3 2_655 . ?
C26 C27 H27 119.3 . . ?
C36 C28 C26 121.7(7) 2_655 . ?
C36 C28 H28 119.2 2_655 . ?
C26 C28 H28 119.2 . . ?
C30 C29 N7 110.7(6) . . ?
C30 C29 H29A 109.5 . . ?
N7 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C32 117.1(6) . . ?
C31 C30 C29 121.8(6) . . ?
C32 C30 C29 120.9(6) . . ?
C32 C31 C30 122.7(7) 2_655 . ?
C32 C31 H31 118.7 2_655 . ?
C30 C31 H31 118.7 . . ?
C31 C32 C30 120.2(6) 2_655 . ?
C31 C32 H32 119.9 2_655 . ?
C30 C32 H32 119.9 . . ?
N8 C33 C34 109.0(6) . . ?
N8 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
N8 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C36 C34 C35 118.9(7) . . ?
C36 C34 C33 120.3(6) . . ?
C35 C34 C33 120.8(7) . . ?
C27 C35 C34 120.3(7) 2_655 . ?
C27 C35 H35 119.9 2_655 . ?
C34 C35 H35 119.9 . . ?
C28 C36 C34 119.9(7) 2_655 . ?
C28 C36 H36 120.1 2_655 . ?
C34 C36 H36 120.1 . . ?
N3 Cd1 N4 114.1(2) . . ?
N3 Cd1 N2 114.09(19) . . ?
N4 Cd1 N2 116.90(18) . . ?
N3 Cd1 N1 76.92(19) . . ?
N4 Cd1 N1 76.9(2) . . ?
N2 Cd1 N1 76.83(17) . . ?
N3 Cd1 Cl1 103.54(14) . . ?
N4 Cd1 Cl1 101.04(15) . . ?
N2 Cd1 Cl1 104.73(13) . . ?
N1 Cd1 Cl1 177.89(16) . . ?
N6 Cd2 N7 113.0(2) . . ?
N6 Cd2 N8 117.2(2) . . ?
N7 Cd2 N8 115.0(2) . . ?
N6 Cd2 N5 76.4(2) . . ?
N7 Cd2 N5 76.9(2) . . ?
N8 Cd2 N5 77.5(2) . . ?
N6 Cd2 Cl2 103.06(16) . . ?
N7 Cd2 Cl2 103.09(16) . . ?
N8 Cd2 Cl2 103.00(16) . . ?
N5 Cd2 Cl2 179.40(17) . . ?
Cl4 Cd3 Cl3 108.62(7) . . ?
Cl4 Cd3 Cl5 108.42(8) . . ?
Cl3 Cd3 Cl5 110.57(7) . . ?
Cl4 Cd3 Cl6 110.08(7) . . ?
Cl3 Cd3 Cl6 110.60(7) . . ?
Cl5 Cd3 Cl6 108.53(6) . . ?
Cd1 Cl1 Cd1 178.40(13) . 2_656 ?
Cd2 Cl2 Cd2 179.03(13) 2_655 . ?
C3 N1 C5 112.5(5) . . ?
C3 N1 C1 111.3(5) . . ?
C5 N1 C1 111.5(5) . . ?
C3 N1 Cd1 107.2(4) . . ?
C5 N1 Cd1 107.1(4) . . ?
C1 N1 Cd1 106.8(3) . . ?
C7 N2 C2 111.8(5) . . ?
C7 N2 Cd1 117.2(4) . . ?
C2 N2 Cd1 107.8(4) . . ?
C7 N2 H2 106.4 . . ?
C2 N2 H2 106.4 . . ?
Cd1 N2 H2 106.4 . . ?
C11 N3 C4 112.0(5) . . ?
C11 N3 Cd1 115.0(4) . . ?
C4 N3 Cd1 108.4(4) . . ?
C11 N3 H3 107.0 . . ?
C4 N3 H3 107.0 . . ?
Cd1 N3 H3 107.0 . . ?
C15 N4 C6 111.6(5) . . ?
C15 N4 Cd1 115.2(4) . . ?
C6 N4 Cd1 106.7(4) . . ?
C15 N4 H4 107.7 . . ?
C6 N4 H4 107.7 . . ?
Cd1 N4 H4 107.7 . . ?
C21 N5 C23 112.6(6) . . ?
C21 N5 C19 111.6(5) . . ?
C23 N5 C19 111.5(6) . . ?
C21 N5 Cd2 106.5(4) . . ?
C23 N5 Cd2 106.2(4) . . ?
C19 N5 Cd2 108.0(4) . . ?
C20 N6 C25 113.2(6) . . ?
C20 N6 Cd2 108.6(4) . . ?
C25 N6 Cd2 116.2(5) . . ?
C20 N6 H6 106.0 . . ?
C25 N6 H6 106.0 . . ?
Cd2 N6 H6 106.0 . . ?
C22 N7 C29 113.0(6) . . ?
C22 N7 Cd2 107.1(4) . . ?
C29 N7 Cd2 116.1(4) . . ?
C22 N7 H7 106.7 . . ?
C29 N7 H7 106.7 . . ?
Cd2 N7 H7 106.7 . . ?
C33 N8 C24 112.2(6) . . ?
C33 N8 Cd2 118.8(5) . . ?
C24 N8 Cd2 106.6(4) . . ?
C33 N8 H8 106.2 . . ?
C24 N8 H8 106.2 . . ?
Cd2 N8 H8 106.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 59.7(7) . . . . ?
N1 C3 C4 N3 58.0(7) . . . . ?
N1 C5 C6 N4 58.4(7) . . . . ?
N2 C7 C8 C10 109.0(7) . . . . ?
N2 C7 C8 C9 -66.5(7) . . . . ?
C10 C8 C9 C18 -1.8(9) . . . 2_656 ?
C7 C8 C9 C18 173.9(6) . . . 2_656 ?
C9 C8 C10 C17 1.9(9) . . . 2_656 ?
C7 C8 C10 C17 -173.7(6) . . . 2_656 ?
N3 C11 C12 C14 110.2(6) . . . . ?
N3 C11 C12 C13 -66.3(7) . . . . ?
C14 C12 C13 C14 -1.9(8) . . . 2_656 ?
C11 C12 C13 C14 174.6(6) . . . 2_656 ?
C13 C12 C14 C13 2.9(8) . . . 2_656 ?
C11 C12 C14 C13 -173.5(6) . . . 2_656 ?
N4 C15 C16 C18 107.7(7) . . . . ?
N4 C15 C16 C17 -68.7(8) . . . . ?
C18 C16 C17 C10 -1.5(9) . . . 2_656 ?
C15 C16 C17 C10 175.1(6) . . . 2_656 ?
C17 C16 C18 C9 1.6(9) . . . 2_656 ?
C15 C16 C18 C9 -174.9(6) . . . 2_656 ?
N5 C19 C20 N6 -57.3(8) . . . . ?
N5 C21 C22 N7 -60.4(8) . . . . ?
N5 C23 C24 N8 -60.4(9) . . . . ?
N6 C25 C26 C27 -101.1(8) . . . . ?
N6 C25 C26 C28 73.5(8) . . . . ?
C28 C26 C27 C35 0.5(10) . . . 2_655 ?
C25 C26 C27 C35 175.2(6) . . . 2_655 ?
C27 C26 C28 C36 1.2(10) . . . 2_655 ?
C25 C26 C28 C36 -173.6(6) . . . 2_655 ?
N7 C29 C30 C31 -105.3(7) . . . . ?
N7 C29 C30 C32 71.0(8) . . . . ?
C32 C30 C31 C32 -2.2(8) . . . 2_655 ?
C29 C30 C31 C32 174.2(6) . . . 2_655 ?
C31 C30 C32 C31 2.3(8) . . . 2_655 ?
C29 C30 C32 C31 -174.1(6) . . . 2_655 ?
N8 C33 C34 C36 -106.0(7) . . . . ?
N8 C33 C34 C35 71.1(8) . . . . ?
C36 C34 C35 C27 2.0(10) . . . 2_655 ?
C33 C34 C35 C27 -175.1(6) . . . 2_655 ?
C35 C34 C36 C28 -0.4(10) . . . 2_655 ?
C33 C34 C36 C28 176.7(6) . . . 2_655 ?
N3 Cd1 Cl1 Cd1 -37.57(14) . . . 2_656 ?
N4 Cd1 Cl1 Cd1 -155.88(14) . . . 2_656 ?
N2 Cd1 Cl1 Cd1 82.25(13) . . . 2_656 ?
N1 Cd1 Cl1 Cd1 -140(4) . . . 2_656 ?
N6 Cd2 Cl2 Cd2 157.20(16) . . . 2_655 ?
N7 Cd2 Cl2 Cd2 39.45(15) . . . 2_655 ?
N8 Cd2 Cl2 Cd2 -80.45(16) . . . 2_655 ?
N5 Cd2 Cl2 Cd2 132(18) . . . 2_655 ?
C4 C3 N1 C5 80.1(6) . . . . ?
C4 C3 N1 C1 -154.0(5) . . . . ?
C4 C3 N1 Cd1 -37.4(6) . . . . ?
C6 C5 N1 C3 -153.2(6) . . . . ?
C6 C5 N1 C1 80.9(6) . . . . ?
C6 C5 N1 Cd1 -35.6(6) . . . . ?
C2 C1 N1 C3 78.4(6) . . . . ?
C2 C1 N1 C5 -155.0(5) . . . . ?
C2 C1 N1 Cd1 -38.3(6) . . . . ?
N3 Cd1 N1 C3 10.5(4) . . . . ?
N4 Cd1 N1 C3 129.4(4) . . . . ?
N2 Cd1 N1 C3 -108.5(4) . . . . ?
Cl1 Cd1 N1 C3 113(4) . . . . ?
N3 Cd1 N1 C5 -110.5(4) . . . . ?
N4 Cd1 N1 C5 8.4(4) . . . . ?
N2 Cd1 N1 C5 130.5(4) . . . . ?
Cl1 Cd1 N1 C5 -8(4) . . . . ?
N3 Cd1 N1 C1 129.9(5) . . . . ?
N4 Cd1 N1 C1 -111.1(4) . . . . ?
N2 Cd1 N1 C1 10.9(4) . . . . ?
Cl1 Cd1 N1 C1 -127(4) . . . . ?
C8 C7 N2 C2 -179.4(5) . . . . ?
C8 C7 N2 Cd1 -54.2(6) . . . . ?
C1 C2 N2 C7 83.8(7) . . . . ?
C1 C2 N2 Cd1 -46.5(6) . . . . ?
N3 Cd1 N2 C7 -177.9(4) . . . . ?
N4 Cd1 N2 C7 -41.3(5) . . . . ?
N1 Cd1 N2 C7 -109.0(5) . . . . ?
Cl1 Cd1 N2 C7 69.6(4) . . . . ?
N3 Cd1 N2 C2 -50.7(4) . . . . ?
N4 Cd1 N2 C2 86.0(4) . . . . ?
N1 Cd1 N2 C2 18.2(4) . . . . ?
Cl1 Cd1 N2 C2 -163.2(4) . . . . ?
C12 C11 N3 C4 177.2(5) . . . . ?
C12 C11 N3 Cd1 -58.5(6) . . . . ?
C3 C4 N3 C11 82.7(7) . . . . ?
C3 C4 N3 Cd1 -45.2(6) . . . . ?
N4 Cd1 N3 C11 -177.0(4) . . . . ?
N2 Cd1 N3 C11 -39.0(4) . . . . ?
N1 Cd1 N3 C11 -107.9(4) . . . . ?
Cl1 Cd1 N3 C11 74.2(4) . . . . ?
N4 Cd1 N3 C4 -50.8(5) . . . . ?
N2 Cd1 N3 C4 87.1(4) . . . . ?
N1 Cd1 N3 C4 18.2(4) . . . . ?
Cl1 Cd1 N3 C4 -159.6(4) . . . . ?
C16 C15 N4 C6 178.7(6) . . . . ?
C16 C15 N4 Cd1 -59.5(6) . . . . ?
C5 C6 N4 C15 79.7(7) . . . . ?
C5 C6 N4 Cd1 -47.0(6) . . . . ?
N3 Cd1 N4 C15 -36.2(5) . . . . ?
N2 Cd1 N4 C15 -172.9(4) . . . . ?
N1 Cd1 N4 C15 -105.2(4) . . . . ?
Cl1 Cd1 N4 C15 74.2(4) . . . . ?
N3 Cd1 N4 C6 88.3(4) . . . . ?
N2 Cd1 N4 C6 -48.4(5) . . . . ?
N1 Cd1 N4 C6 19.2(4) . . . . ?
Cl1 Cd1 N4 C6 -161.4(4) . . . . ?
C22 C21 N5 C23 154.0(6) . . . . ?
C22 C21 N5 C19 -79.8(7) . . . . ?
C22 C21 N5 Cd2 37.9(7) . . . . ?
C24 C23 N5 C21 -76.8(8) . . . . ?
C24 C23 N5 C19 156.8(6) . . . . ?
C24 C23 N5 Cd2 39.4(7) . . . . ?
C20 C19 N5 C21 151.8(6) . . . . ?
C20 C19 N5 C23 -81.2(8) . . . . ?
C20 C19 N5 Cd2 35.1(7) . . . . ?
N6 Cd2 N5 C21 -128.3(5) . . . . ?
N7 Cd2 N5 C21 -10.3(4) . . . . ?
N8 Cd2 N5 C21 109.3(5) . . . . ?
Cl2 Cd2 N5 C21 -103(18) . . . . ?
N6 Cd2 N5 C23 111.4(5) . . . . ?
N7 Cd2 N5 C23 -130.6(5) . . . . ?
N8 Cd2 N5 C23 -10.9(5) . . . . ?
Cl2 Cd2 N5 C23 137(18) . . . . ?
N6 Cd2 N5 C19 -8.3(4) . . . . ?
N7 Cd2 N5 C19 109.7(5) . . . . ?
N8 Cd2 N5 C19 -130.6(5) . . . . ?
Cl2 Cd2 N5 C19 17(19) . . . . ?
C19 C20 N6 C25 -83.3(8) . . . . ?
C19 C20 N6 Cd2 47.3(7) . . . . ?
C26 C25 N6 C20 178.9(6) . . . . ?
C26 C25 N6 Cd2 52.2(7) . . . . ?
N7 Cd2 N6 C20 -89.6(5) . . . . ?
N8 Cd2 N6 C20 47.6(5) . . . . ?
N5 Cd2 N6 C20 -20.4(4) . . . . ?
Cl2 Cd2 N6 C20 159.9(4) . . . . ?
N7 Cd2 N6 C25 39.4(5) . . . . ?
N8 Cd2 N6 C25 176.6(4) . . . . ?
N5 Cd2 N6 C25 108.6(5) . . . . ?
Cl2 Cd2 N6 C25 -71.1(5) . . . . ?
C21 C22 N7 C29 -82.3(7) . . . . ?
C21 C22 N7 Cd2 46.8(6) . . . . ?
C30 C29 N7 C22 178.4(6) . . . . ?
C30 C29 N7 Cd2 54.1(6) . . . . ?
N6 Cd2 N7 C22 49.8(5) . . . . ?
N8 Cd2 N7 C22 -88.4(5) . . . . ?
N5 Cd2 N7 C22 -19.1(4) . . . . ?
Cl2 Cd2 N7 C22 160.3(4) . . . . ?
N6 Cd2 N7 C29 177.1(4) . . . . ?
N8 Cd2 N7 C29 38.9(5) . . . . ?
N5 Cd2 N7 C29 108.2(5) . . . . ?
Cl2 Cd2 N7 C29 -72.4(5) . . . . ?
C34 C33 N8 C24 177.3(6) . . . . ?
C34 C33 N8 Cd2 52.2(7) . . . . ?
C23 C24 N8 C33 -85.8(8) . . . . ?
C23 C24 N8 Cd2 45.8(7) . . . . ?
N6 Cd2 N8 C33 42.8(6) . . . . ?
N7 Cd2 N8 C33 179.1(5) . . . . ?
N5 Cd2 N8 C33 110.1(5) . . . . ?
Cl2 Cd2 N8 C33 -69.5(5) . . . . ?
N6 Cd2 N8 C24 -85.0(5) . . . . ?
N7 Cd2 N8 C24 51.3(5) . . . . ?
N5 Cd2 N8 C24 -17.6(5) . . . . ?
Cl2 Cd2 N8 C24 162.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.33
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.185
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 846226'
# end Validation Reply Form

_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_6                   
;
PROBLEM: Short Inter D...A Contact  O1WA   ..  O2WA    ..       2.49 Ang. 
RESPONSE: The H atoms of lattice water molecules are not added. 
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C36 H54 Br Cd2 N8), (Br4 Cd), (Br), 1.5(H2 O) '
_chemical_formula_sum            'C36 H57 Br6 Cd3 N8 O1.50'
_chemical_formula_weight         1442.56

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'
Br Br -0.6763 1.2805 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_hall  '-P 2yn'

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                   9.67100(10)
_cell_length_b                   33.8375(4)
_cell_length_c                   14.2619(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2200(10)
_cell_angle_gamma                90.00
_cell_volume                     4659.73(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2780
_exptl_absorpt_coefficient_mu    17.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25527
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         62.50
_reflns_number_total             7372
_reflns_number_gt                6666
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+17.9703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7372
_refine_ls_number_parameters     514
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Br1 Br 0.18966(8) 0.12451(2) 0.89887(5) 0.03110(18) Uani 1 1 d . . .
Br2 Br 0.45229(7) 0.227222(19) 0.48564(5) 0.02490(16) Uani 1 1 d . . .
Br3 Br 0.80633(7) 0.18933(2) 0.65788(5) 0.02838(17) Uani 1 1 d . . .
Br4 Br 0.79184(8) 0.16258(2) 0.37038(5) 0.03327(19) Uani 1 1 d . . .
Br5 Br 0.51600(8) 0.11046(2) 0.56135(8) 0.0508(3) Uani 1 1 d . . .
C1 C 0.2062(7) 0.1939(2) 1.2645(5) 0.0252(15) Uani 1 1 d . . .
H1A H 0.2383 0.2131 1.3133 0.030 Uiso 1 1 calc R . .
H1B H 0.1397 0.1758 1.2927 0.030 Uiso 1 1 calc R . .
C2 C 0.1328(8) 0.2160(2) 1.1827(5) 0.0310(16) Uani 1 1 d . . .
H2A H 0.0547 0.2314 1.2060 0.037 Uiso 1 1 calc R . .
H2B H 0.1982 0.2348 1.1558 0.037 Uiso 1 1 calc R . .
C3 C 0.3537(8) 0.1363(2) 1.2951(5) 0.0274(15) Uani 1 1 d . . .
H3A H 0.3461 0.1440 1.3616 0.033 Uiso 1 1 calc R . .
H3B H 0.4495 0.1270 1.2875 0.033 Uiso 1 1 calc R . .
C4 C 0.2537(8) 0.1032(2) 1.2713(5) 0.0319(17) Uani 1 1 d . . .
H4A H 0.2743 0.0806 1.3140 0.038 Uiso 1 1 calc R . .
H4B H 0.1582 0.1122 1.2811 0.038 Uiso 1 1 calc R . .
C5 C 0.4502(7) 0.1960(2) 1.2264(5) 0.0257(15) Uani 1 1 d . . .
H5A H 0.5000 0.1984 1.2887 0.031 Uiso 1 1 calc R . .
H5B H 0.4214 0.2229 1.2055 0.031 Uiso 1 1 calc R . .
C6 C 0.5468(7) 0.1785(2) 1.1567(5) 0.0280(15) Uani 1 1 d . . .
H6A H 0.6320 0.1947 1.1560 0.034 Uiso 1 1 calc R . .
H6B H 0.5737 0.1515 1.1768 0.034 Uiso 1 1 calc R . .
C7 C -0.0889(7) 0.0771(2) 0.5532(5) 0.0258(15) Uani 1 1 d . . .
H7A H -0.1197 0.0606 0.4986 0.031 Uiso 1 1 calc R . .
H7B H -0.1205 0.1045 0.5407 0.031 Uiso 1 1 calc R . .
C8 C -0.1536(7) 0.0618(2) 0.6399(5) 0.0254(15) Uani 1 1 d . . .
H8A H -0.2556 0.0613 0.6292 0.031 Uiso 1 1 calc R . .
H8B H -0.1219 0.0344 0.6528 0.031 Uiso 1 1 calc R . .
C9 C 0.1198(7) 0.03600(18) 0.5554(5) 0.0259(15) Uani 1 1 d . . .
H9A H 0.1309 0.0302 0.4882 0.031 Uiso 1 1 calc R . .
H9B H 0.0526 0.0168 0.5789 0.031 Uiso 1 1 calc R . .
C10 C 0.2579(7) 0.03063(19) 0.6092(5) 0.0250(15) Uani 1 1 d . . .
H10A H 0.2890 0.0029 0.6030 0.030 Uiso 1 1 calc R . .
H10B H 0.3277 0.0480 0.5821 0.030 Uiso 1 1 calc R . .
C11 C 0.1268(8) 0.10355(19) 0.4979(5) 0.0272(15) Uani 1 1 d . . .
H11A H 0.0765 0.1013 0.4358 0.033 Uiso 1 1 calc R . .
H11B H 0.2243 0.0958 0.4906 0.033 Uiso 1 1 calc R . .
C12 C 0.1217(7) 0.14637(19) 0.5317(5) 0.0243(15) Uani 1 1 d . . .
H12A H 0.1642 0.1638 0.4855 0.029 Uiso 1 1 calc R . .
H12B H 0.0239 0.1545 0.5361 0.029 Uiso 1 1 calc R . .
C13 C -0.0570(7) 0.1715(2) 1.1293(5) 0.0320(17) Uani 1 1 d . . .
H13A H -0.1241 0.1931 1.1376 0.038 Uiso 1 1 calc R . .
H13B H -0.0482 0.1561 1.1884 0.038 Uiso 1 1 calc R . .
C14 C -0.1086(7) 0.1450(2) 1.0495(5) 0.0266(15) Uani 1 1 d . . .
C15 C -0.0920(7) 0.1036(2) 1.0575(6) 0.0341(18) Uani 1 1 d . . .
H15 H -0.0639 0.0921 1.1163 0.041 Uiso 1 1 calc R . .
C16 C -0.1167(8) 0.0802(2) 0.9798(6) 0.0329(17) Uani 1 1 d . . .
H16 H -0.1042 0.0524 0.9858 0.039 Uiso 1 1 calc R . .
C17 C -0.1596(7) 0.09574(19) 0.8923(5) 0.0251(15) Uani 1 1 d . . .
C18 C -0.1857(7) 0.1363(2) 0.8881(5) 0.0260(15) Uani 1 1 d . . .
H18 H -0.2234 0.1475 0.8311 0.031 Uiso 1 1 calc R . .
C19 C -0.1578(7) 0.1608(2) 0.9655(5) 0.0275(16) Uani 1 1 d . . .
H19 H -0.1729 0.1885 0.9601 0.033 Uiso 1 1 calc R . .
C20 C -0.1759(8) 0.0703(2) 0.8074(6) 0.0335(18) Uani 1 1 d . . .
H20A H -0.2758 0.0655 0.7930 0.040 Uiso 1 1 calc R . .
H20B H -0.1316 0.0444 0.8216 0.040 Uiso 1 1 calc R . .
C21 C 0.3768(8) 0.0606(2) 1.1620(6) 0.0342(17) Uani 1 1 d . . .
H21A H 0.3579 0.0363 1.1975 0.041 Uiso 1 1 calc R . .
H21B H 0.4654 0.0720 1.1876 0.041 Uiso 1 1 calc R . .
C22 C 0.3868(8) 0.0511(2) 1.0601(6) 0.0315(17) Uani 1 1 d . . .
C23 C 0.4854(7) 0.0694(2) 1.0077(6) 0.0337(17) Uani 1 1 d . . .
H23 H 0.5542 0.0858 1.0379 0.040 Uiso 1 1 calc R . .
C24 C 0.4833(7) 0.0639(2) 0.9107(6) 0.0375(19) Uani 1 1 d . . .
H24 H 0.5492 0.0772 0.8752 0.045 Uiso 1 1 calc R . .
C25 C 0.3869(7) 0.0392(2) 0.8653(5) 0.0278(16) Uani 1 1 d . . .
C26 C 0.2942(9) 0.0195(2) 0.9192(6) 0.0379(19) Uani 1 1 d . . .
H26 H 0.2305 0.0013 0.8900 0.045 Uiso 1 1 calc R . .
C27 C 0.2931(9) 0.0258(2) 1.0143(6) 0.0394(19) Uani 1 1 d . . .
H27 H 0.2265 0.0126 1.0494 0.047 Uiso 1 1 calc R . .
C28 C 0.3868(7) 0.0340(2) 0.7593(5) 0.0313(16) Uani 1 1 d . . .
H28A H 0.4532 0.0529 0.7339 0.038 Uiso 1 1 calc R . .
H28B H 0.4190 0.0070 0.7453 0.038 Uiso 1 1 calc R . .
C29 C 0.4853(7) 0.21641(19) 1.0131(5) 0.0266(15) Uani 1 1 d . . .
H29A H 0.4391 0.2366 1.0508 0.032 Uiso 1 1 calc R . .
H29B H 0.5831 0.2244 1.0085 0.032 Uiso 1 1 calc R . .
C30 C 0.4156(7) 0.21450(18) 0.9168(5) 0.0234(14) Uani 1 1 d . . .
C31 C 0.2786(7) 0.22636(19) 0.9023(5) 0.0274(16) Uani 1 1 d . . .
H31 H 0.2338 0.2391 0.9517 0.033 Uiso 1 1 calc R . .
C32 C 0.2065(7) 0.22004(19) 0.8175(5) 0.0261(15) Uani 1 1 d . . .
H32 H 0.1123 0.2279 0.8094 0.031 Uiso 1 1 calc R . .
C33 C 0.2709(7) 0.20219(17) 0.7435(5) 0.0222(14) Uani 1 1 d . . .
C34 C 0.4108(7) 0.1921(2) 0.7564(5) 0.0282(16) Uani 1 1 d . . .
H34 H 0.4580 0.1811 0.7059 0.034 Uiso 1 1 calc R . .
C35 C 0.4812(7) 0.1982(2) 0.8430(5) 0.0261(15) Uani 1 1 d . . .
H35 H 0.5761 0.1911 0.8512 0.031 Uiso 1 1 calc R . .
C36 C 0.1913(7) 0.19342(18) 0.6535(5) 0.0236(14) Uani 1 1 d . . .
H36A H 0.2283 0.2098 0.6033 0.028 Uiso 1 1 calc R . .
H36B H 0.0934 0.2011 0.6597 0.028 Uiso 1 1 calc R . .
Cd1 Cd 0.26134(5) 0.145827(13) 1.07770(3) 0.02032(12) Uani 1 1 d . . .
Cd2 Cd 0.12500(4) 0.099470(12) 0.72218(3) 0.01921(12) Uani 1 1 d . . .
Cd3 Cd 0.64264(5) 0.173798(13) 0.51158(3) 0.02441(13) Uani 1 1 d . . .
N1 N 0.3258(6) 0.17095(15) 1.2345(4) 0.0222(12) Uani 1 1 d . . .
N2 N 0.0796(5) 0.18825(16) 1.1084(4) 0.0229(12) Uani 1 1 d . . .
H2 H 0.0641 0.2034 1.0545 0.028 Uiso 1 1 calc R . .
N3 N 0.2622(6) 0.08976(16) 1.1719(4) 0.0284(13) Uani 1 1 d . . .
H3 H 0.1801 0.0764 1.1562 0.034 Uiso 1 1 calc R . .
N4 N 0.4796(6) 0.17710(16) 1.0612(4) 0.0221(12) Uani 1 1 d . . .
H4 H 0.5318 0.1598 1.0269 0.027 Uiso 1 1 calc R . .
N5 N 0.0642(6) 0.07637(15) 0.5646(4) 0.0230(12) Uani 1 1 d . . .
N6 N -0.1150(6) 0.08734(15) 0.7228(4) 0.0234(12) Uani 1 1 d . . .
H6 H -0.1586 0.1115 0.7117 0.028 Uiso 1 1 calc R . .
N7 N 0.2477(6) 0.04032(15) 0.7110(4) 0.0223(12) Uani 1 1 d . . .
H7 H 0.1910 0.0209 0.7345 0.027 Uiso 1 1 calc R . .
N8 N 0.1963(5) 0.15113(15) 0.6249(4) 0.0201(11) Uani 1 1 d . . .
H8 H 0.2888 0.1460 0.6150 0.024 Uiso 1 1 calc R . .
Br6 Br 0.99690(8) 0.03046(2) 0.24438(6) 0.0383(2) Uani 1 1 d . . .
O1WA O 0.6958(17) 0.0795(5) 0.2585(11) 0.052(4) Uani 0.50 1 d PU A 1
O2WA O 0.506(3) 0.0469(9) 0.401(2) 0.094(9) Uani 0.30 1 d PU B 1
O1WB O 0.691(2) 0.0688(5) 0.2982(14) 0.064(5) Uani 0.50 1 d PU C 2
O2WB O 0.430(6) 0.0128(17) 0.425(4) 0.119(18) Uani 0.20 1 d PU D 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
Br1 Cd2 2.6985(9) . ?
Br1 Cd1 2.7031(9) . ?
Br2 Cd3 2.5917(8) . ?
Br3 Cd3 2.6009(9) . ?
Br4 Cd3 2.5706(8) . ?
Br5 Cd3 2.5873(8) . ?
C1 N1 1.477(8) . ?
C1 C2 1.527(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.487(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.473(9) . ?
C3 C4 1.507(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.495(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.482(9) . ?
C5 C6 1.522(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.476(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N5 1.480(9) . ?
C7 C8 1.508(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N6 1.495(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N5 1.477(8) . ?
C9 C10 1.513(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N7 1.496(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.476(9) . ?
C11 C12 1.529(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N8 1.485(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N2 1.484(9) . ?
C13 C14 1.512(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.372(10) . ?
C14 C15 1.412(10) . ?
C15 C16 1.372(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(10) . ?
C17 C20 1.487(11) . ?
C18 C19 1.394(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N6 1.489(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N3 1.496(9) . ?
C21 C22 1.497(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.383(11) . ?
C22 C23 1.390(12) . ?
C23 C24 1.394(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(11) . ?
C25 C28 1.522(10) . ?
C26 C27 1.375(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N7 1.492(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.497(10) . ?
C29 N4 1.499(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.375(10) . ?
C30 C31 1.389(10) . ?
C31 C32 1.379(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(10) . ?
C33 C36 1.489(10) . ?
C34 C35 1.391(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N8 1.490(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Cd1 N3 2.324(6) . ?
Cd1 N2 2.329(5) . ?
Cd1 N4 2.385(5) . ?
Cd1 N1 2.441(6) . ?
Cd2 N7 2.337(5) . ?
Cd2 N6 2.357(5) . ?
Cd2 N8 2.359(5) . ?
Cd2 N5 2.421(6) . ?
N2 H2 0.9300 . ?
N3 H3 0.9300 . ?
N4 H4 0.9300 . ?
N6 H6 0.9300 . ?
N7 H7 0.9300 . ?
N8 H8 0.9300 . ?

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
Cd2 Br1 Cd1 176.92(3) . . ?
N1 C1 C2 112.0(6) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 111.2(6) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 111.5(6) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 111.8(6) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C6 111.0(5) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N4 C6 C5 111.1(6) . . ?
N4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N5 C7 C8 111.3(6) . . ?
N5 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N5 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N6 C8 C7 110.7(5) . . ?
N6 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N5 C9 C10 112.5(5) . . ?
N5 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N5 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N7 C10 C9 111.2(5) . . ?
N7 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N7 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N5 C11 C12 111.4(5) . . ?
N5 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N5 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N8 C12 C11 111.3(5) . . ?
N8 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N8 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C14 109.6(6) . . ?
N2 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C19 C14 C15 119.3(7) . . ?
C19 C14 C13 120.6(6) . . ?
C15 C14 C13 119.7(7) . . ?
C16 C15 C14 119.6(7) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 122.2(7) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 116.9(7) . . ?
C16 C17 C20 121.4(6) . . ?
C18 C17 C20 121.6(7) . . ?
C19 C18 C17 121.5(7) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C14 C19 C18 120.1(6) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C17 C20 N6 113.9(5) . . ?
C17 C20 H20A 108.8 . . ?
N6 C20 H20A 108.8 . . ?
C17 C20 H20B 108.8 . . ?
N6 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N3 C21 C22 108.8(6) . . ?
N3 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N3 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C27 C22 C23 118.2(7) . . ?
C27 C22 C21 121.0(7) . . ?
C23 C22 C21 120.6(7) . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 121.1(7) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.1(7) . . ?
C24 C25 C28 119.8(7) . . ?
C26 C25 C28 122.1(7) . . ?
C27 C26 C25 120.9(7) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C22 121.4(8) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
N7 C28 C25 113.1(6) . . ?
N7 C28 H28A 109.0 . . ?
C25 C28 H28A 109.0 . . ?
N7 C28 H28B 109.0 . . ?
C25 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 N4 110.8(5) . . ?
C30 C29 H29A 109.5 . . ?
N4 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C35 C30 C31 118.6(7) . . ?
C35 C30 C29 121.1(6) . . ?
C31 C30 C29 120.1(6) . . ?
C32 C31 C30 121.1(6) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.5(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 118.5(6) . . ?
C32 C33 C36 120.5(6) . . ?
C34 C33 C36 121.0(6) . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C30 C35 C34 121.0(6) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C33 C36 N8 113.9(5) . . ?
C33 C36 H36A 108.8 . . ?
N8 C36 H36A 108.8 . . ?
C33 C36 H36B 108.8 . . ?
N8 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N3 Cd1 N2 111.9(2) . . ?
N3 Cd1 N4 116.4(2) . . ?
N2 Cd1 N4 115.24(19) . . ?
N3 Cd1 N1 76.26(19) . . ?
N2 Cd1 N1 76.69(19) . . ?
N4 Cd1 N1 75.73(18) . . ?
N3 Cd1 Br1 108.65(15) . . ?
N2 Cd1 Br1 100.70(14) . . ?
N4 Cd1 Br1 101.95(13) . . ?
N1 Cd1 Br1 175.08(13) . . ?
N7 Cd2 N6 110.79(18) . . ?
N7 Cd2 N8 115.35(19) . . ?
N6 Cd2 N8 116.86(19) . . ?
N7 Cd2 N5 75.99(19) . . ?
N6 Cd2 N5 76.09(19) . . ?
N8 Cd2 N5 75.93(18) . . ?
N7 Cd2 Br1 103.93(14) . . ?
N6 Cd2 Br1 103.15(14) . . ?
N8 Cd2 Br1 104.86(13) . . ?
N5 Cd2 Br1 179.11(13) . . ?
Br4 Cd3 Br5 112.82(3) . . ?
Br4 Cd3 Br2 114.62(3) . . ?
Br5 Cd3 Br2 105.87(3) . . ?
Br4 Cd3 Br3 108.37(3) . . ?
Br5 Cd3 Br3 102.91(3) . . ?
Br2 Cd3 Br3 111.65(3) . . ?
C3 N1 C1 111.7(5) . . ?
C3 N1 C5 112.3(5) . . ?
C1 N1 C5 112.0(5) . . ?
C3 N1 Cd1 106.8(4) . . ?
C1 N1 Cd1 106.5(4) . . ?
C5 N1 Cd1 107.2(4) . . ?
C13 N2 C2 112.0(5) . . ?
C13 N2 Cd1 119.4(4) . . ?
C2 N2 Cd1 106.8(4) . . ?
C13 N2 H2 105.9 . . ?
C2 N2 H2 105.9 . . ?
Cd1 N2 H2 105.9 . . ?
C4 N3 C21 111.7(6) . . ?
C4 N3 Cd1 107.5(4) . . ?
C21 N3 Cd1 117.5(5) . . ?
C4 N3 H3 106.5 . . ?
C21 N3 H3 106.5 . . ?
Cd1 N3 H3 106.5 . . ?
C6 N4 C29 111.6(5) . . ?
C6 N4 Cd1 105.6(4) . . ?
C29 N4 Cd1 119.6(4) . . ?
C6 N4 H4 106.4 . . ?
C29 N4 H4 106.4 . . ?
Cd1 N4 H4 106.4 . . ?
C11 N5 C9 110.8(5) . . ?
C11 N5 C7 111.3(5) . . ?
C9 N5 C7 111.9(5) . . ?
C11 N5 Cd2 108.0(4) . . ?
C9 N5 Cd2 108.1(4) . . ?
C7 N5 Cd2 106.6(4) . . ?
C20 N6 C8 108.9(5) . . ?
C20 N6 Cd2 120.3(5) . . ?
C8 N6 Cd2 107.4(4) . . ?
C20 N6 H6 106.5 . . ?
C8 N6 H6 106.5 . . ?
Cd2 N6 H6 106.5 . . ?
C28 N7 C10 108.1(5) . . ?
C28 N7 Cd2 122.6(4) . . ?
C10 N7 Cd2 108.4(4) . . ?
C28 N7 H7 105.5 . . ?
C10 N7 H7 105.5 . . ?
Cd2 N7 H7 105.5 . . ?
C12 N8 C36 109.2(5) . . ?
C12 N8 Cd2 107.6(4) . . ?
C36 N8 Cd2 122.4(4) . . ?
C12 N8 H8 105.5 . . ?
C36 N8 H8 105.5 . . ?
Cd2 N8 H8 105.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        62.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.150
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1061808'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H54 Cl N8 Zn2, 3(Cl O4), 3(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C42 H67 Cl4 N11 O14 Zn2'
_chemical_formula_weight         1222.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.149(5)
_cell_length_b                   14.006(5)
_cell_length_c                   15.694(6)
_cell_angle_alpha                87.296(7)
_cell_angle_beta                 66.076(7)
_cell_angle_gamma                81.938(6)
_cell_volume                     2615.6(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    930
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20172
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.19
_reflns_number_total             11058
_reflns_number_gt                6326
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0855P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11058
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.008
_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
C1 C 0.8715(4) 0.7579(4) 0.5080(3) 0.0514(13) Uani 1 1 d . . .
H1A H 0.8901 0.8231 0.4947 0.062 Uiso 1 1 calc R . .
H1B H 0.8923 0.7334 0.5583 0.062 Uiso 1 1 calc R . .
C2 C 0.7462(4) 0.7583(4) 0.5371(3) 0.0500(13) Uani 1 1 d . . .
H2A H 0.7269 0.6939 0.5547 0.060 Uiso 1 1 calc R . .
H2B H 0.7049 0.8007 0.5907 0.060 Uiso 1 1 calc R . .
C3 C 1.0403(4) 0.7309(4) 0.3634(3) 0.0487(12) Uani 1 1 d . . .
H3A H 1.0919 0.6774 0.3260 0.058 Uiso 1 1 calc R . .
H3B H 1.0743 0.7565 0.4004 0.058 Uiso 1 1 calc R . .
C4 C 1.0177(4) 0.8089(4) 0.3001(3) 0.0464(12) Uani 1 1 d . . .
H4A H 0.9687 0.8636 0.3373 0.056 Uiso 1 1 calc R . .
H4B H 1.0877 0.8309 0.2584 0.056 Uiso 1 1 calc R . .
C5 C 0.9496(4) 0.5940(3) 0.4471(3) 0.0473(12) Uani 1 1 d . . .
H5A H 0.8905 0.5807 0.5063 0.057 Uiso 1 1 calc R . .
H5B H 1.0209 0.5784 0.4527 0.057 Uiso 1 1 calc R . .
C6 C 0.9482(4) 0.5314(3) 0.3713(3) 0.0456(12) Uani 1 1 d . . .
H6A H 1.0110 0.5407 0.3131 0.055 Uiso 1 1 calc R . .
H6B H 0.9559 0.4641 0.3880 0.055 Uiso 1 1 calc R . .
C7 C 0.3661(4) 0.7450(4) 0.1415(4) 0.0528(13) Uani 1 1 d . . .
H7A H 0.3494 0.6791 0.1516 0.063 Uiso 1 1 calc R . .
H7B H 0.3150 0.7808 0.1172 0.063 Uiso 1 1 calc R . .
C8 C 0.3496(4) 0.7900(4) 0.2330(4) 0.0500(13) Uani 1 1 d . . .
H8A H 0.3593 0.8576 0.2240 0.060 Uiso 1 1 calc R . .
H8B H 0.2740 0.7856 0.2786 0.060 Uiso 1 1 calc R . .
C9 C 0.5254(4) 0.6642(4) 0.0080(4) 0.0512(13) Uani 1 1 d . . .
H9A H 0.5860 0.6813 -0.0486 0.061 Uiso 1 1 calc R . .
H9B H 0.4661 0.6482 -0.0083 0.061 Uiso 1 1 calc R . .
C10 C 0.5676(4) 0.5781(3) 0.0523(4) 0.0481(12) Uani 1 1 d . . .
H10A H 0.5058 0.5584 0.1065 0.058 Uiso 1 1 calc R . .
H10B H 0.5982 0.5245 0.0082 0.058 Uiso 1 1 calc R . .
C11 C 0.4989(4) 0.8393(4) 0.0244(4) 0.0495(12) Uani 1 1 d . . .
H11A H 0.4444 0.8903 0.0635 0.059 Uiso 1 1 calc R . .
H11B H 0.4873 0.8359 -0.0325 0.059 Uiso 1 1 calc R . .
C12 C 0.6160(4) 0.8620(3) 0.0014(3) 0.0450(12) Uani 1 1 d . . .
H12A H 0.6704 0.8136 -0.0415 0.054 Uiso 1 1 calc R . .
H12B H 0.6252 0.9242 -0.0287 0.054 Uiso 1 1 calc R . .
C13 C 0.7007(4) 0.9002(3) 0.4538(3) 0.0486(12) Uani 1 1 d . . .
H13A H 0.6438 0.9274 0.5121 0.058 Uiso 1 1 calc R . .
H13B H 0.7708 0.9233 0.4439 0.058 Uiso 1 1 calc R . .
C14 C 0.6674(4) 0.9322(3) 0.3764(3) 0.0402(11) Uani 1 1 d . . .
C15 C 0.5588(4) 0.9292(3) 0.3851(3) 0.0448(12) Uani 1 1 d . . .
H15 H 0.5034 0.9175 0.4429 0.054 Uiso 1 1 calc R . .
C16 C 0.5321(4) 0.9434(3) 0.3088(3) 0.0442(12) Uani 1 1 d . . .
H16 H 0.4588 0.9414 0.3155 0.053 Uiso 1 1 calc R . .
C17 C 0.6141(4) 0.9605(3) 0.2215(3) 0.0402(11) Uani 1 1 d . . .
C18 C 0.7195(4) 0.9710(3) 0.2152(3) 0.0419(11) Uani 1 1 d . . .
H18 H 0.7738 0.9868 0.1583 0.050 Uiso 1 1 calc R . .
C19 C 0.7457(4) 0.9583(3) 0.2921(4) 0.0438(12) Uani 1 1 d . . .
H19 H 0.8167 0.9674 0.2869 0.053 Uiso 1 1 calc R . .
C20 C 0.5905(4) 0.9583(3) 0.1365(3) 0.0442(12) Uani 1 1 d . . .
H20A H 0.5101 0.9700 0.1539 0.053 Uiso 1 1 calc R . .
H20B H 0.6242 1.0090 0.0947 0.053 Uiso 1 1 calc R . .
C21 C 1.0490(3) 0.7117(3) 0.1633(3) 0.0409(11) Uani 1 1 d . . .
H21A H 1.0866 0.6574 0.1848 0.049 Uiso 1 1 calc R . .
H21B H 1.1048 0.7515 0.1247 0.049 Uiso 1 1 calc R . .
C22 C 0.9924(3) 0.6761(3) 0.1079(3) 0.0370(10) Uani 1 1 d . . .
C23 C 0.9573(4) 0.7380(3) 0.0514(3) 0.0384(11) Uani 1 1 d . . .
H23 H 0.9793 0.7992 0.0396 0.046 Uiso 1 1 calc R . .
C24 C 0.8891(3) 0.7091(3) 0.0120(3) 0.0395(11) Uani 1 1 d . . .
H24 H 0.8671 0.7507 -0.0272 0.047 Uiso 1 1 calc R . .
C25 C 0.8537(3) 0.6194(3) 0.0303(3) 0.0374(10) Uani 1 1 d . . .
C26 C 0.8947(4) 0.5552(3) 0.0824(3) 0.0393(11) Uani 1 1 d . . .
H26 H 0.8755 0.4930 0.0916 0.047 Uiso 1 1 calc R . .
C27 C 0.9632(4) 0.5829(3) 0.1204(3) 0.0404(11) Uani 1 1 d . . .
H27 H 0.9907 0.5390 0.1549 0.048 Uiso 1 1 calc R . .
C28 C 0.7672(4) 0.5953(4) -0.0006(3) 0.0473(12) Uani 1 1 d . . .
H28A H 0.7877 0.5303 -0.0262 0.057 Uiso 1 1 calc R . .
H28B H 0.7631 0.6394 -0.0490 0.057 Uiso 1 1 calc R . .
C29 C 0.7490(4) 0.5100(3) 0.4298(3) 0.0442(11) Uani 1 1 d . . .
H29A H 0.7700 0.4406 0.4264 0.053 Uiso 1 1 calc R . .
H29B H 0.7349 0.5317 0.4919 0.053 Uiso 1 1 calc R . .
C30 C 0.6458(4) 0.5344(3) 0.4121(3) 0.0382(10) Uani 1 1 d . . .
C31 C 0.6356(4) 0.4904(3) 0.3389(3) 0.0441(11) Uani 1 1 d . . .
H31 H 0.6876 0.4381 0.3077 0.053 Uiso 1 1 calc R . .
C32 C 0.5503(4) 0.5230(3) 0.3121(3) 0.0438(11) Uani 1 1 d . . .
H32 H 0.5446 0.4925 0.2632 0.053 Uiso 1 1 calc R . .
C33 C 0.4711(4) 0.6021(3) 0.3578(3) 0.0403(11) Uani 1 1 d . . .
C34 C 0.4768(4) 0.6407(3) 0.4348(3) 0.0443(12) Uani 1 1 d . . .
H34 H 0.4223 0.6903 0.4686 0.053 Uiso 1 1 calc R . .
C35 C 0.5628(4) 0.6065(3) 0.4624(3) 0.0410(11) Uani 1 1 d . . .
H35 H 0.5646 0.6324 0.5152 0.049 Uiso 1 1 calc R . .
C36 C 0.3917(4) 0.6493(3) 0.3191(4) 0.0474(12) Uani 1 1 d . . .
H36A H 0.3183 0.6655 0.3692 0.057 Uiso 1 1 calc R . .
H36B H 0.3844 0.6052 0.2766 0.057 Uiso 1 1 calc R . .
C37 C 0.7962(18) 0.2132(8) 0.1665(8) 0.352(15) Uani 1 1 d . . .
H37A H 0.8620 0.1836 0.1161 0.528 Uiso 1 1 calc R . .
H37B H 0.7461 0.1662 0.1949 0.528 Uiso 1 1 calc R . .
H37C H 0.8175 0.2380 0.2120 0.528 Uiso 1 1 calc R . .
C38 C 0.7275(12) 0.3095(7) 0.1227(8) 0.156(5) Uani 1 1 d . . .
Cl1 Cl 0.70643(8) 0.72186(7) 0.25007(7) 0.0318(2) Uani 1 1 d . . .
Cl2 Cl 0.26955(11) 0.44171(9) 0.24831(9) 0.0525(3) Uani 1 1 d . . .
Cl3 Cl 0.86816(12) 0.02468(10) 0.91825(10) 0.0612(4) Uani 1 1 d . . .
Cl4 Cl 0.79959(14) 0.15068(14) 0.47023(13) 0.0892(6) Uani 1 1 d . . .
N1 N 0.9333(3) 0.6971(3) 0.4253(3) 0.0398(9) Uani 1 1 d . . .
N2 N 0.7147(3) 0.7918(3) 0.4591(2) 0.0388(9) Uani 1 1 d . . .
H2C H 0.6454 0.7746 0.4739 0.047 Uiso 1 1 calc R . .
N3 N 0.9635(3) 0.7689(3) 0.2447(2) 0.0341(8) Uani 1 1 d . . .
H3C H 0.9348 0.8208 0.2205 0.041 Uiso 1 1 calc R . .
N4 N 0.8420(3) 0.5570(2) 0.3595(2) 0.0361(8) Uani 1 1 d . . .
H4C H 0.8543 0.5311 0.3036 0.043 Uiso 1 1 calc R . .
N5 N 0.4825(3) 0.7463(3) 0.0736(3) 0.0401(9) Uani 1 1 d . . .
N6 N 0.4322(3) 0.7393(3) 0.2681(3) 0.0387(9) Uani 1 1 d . . .
H6C H 0.4331 0.7794 0.3117 0.046 Uiso 1 1 calc R . .
N7 N 0.6555(3) 0.6029(2) 0.0804(2) 0.0372(9) Uani 1 1 d . . .
H7C H 0.6623 0.5567 0.1212 0.045 Uiso 1 1 calc R . .
N8 N 0.6361(3) 0.8636(2) 0.0879(2) 0.0368(9) Uani 1 1 d . . .
H8C H 0.7119 0.8591 0.0686 0.044 Uiso 1 1 calc R . .
N9 N 0.7034(7) 0.3774(5) 0.0994(7) 0.138(3) Uani 1 1 d . . .
O1 O 0.2413(5) 0.5212(4) 0.2001(4) 0.1243(19) Uani 1 1 d . . .
O2 O 0.3858(4) 0.4236(4) 0.2090(4) 0.1163(19) Uani 1 1 d . . .
O3 O 0.2292(5) 0.4697(4) 0.3412(3) 0.1146(18) Uani 1 1 d . . .
O4 O 0.2272(5) 0.3617(4) 0.2348(5) 0.135(2) Uani 1 1 d . . .
O5 O 0.7944(5) 0.0443(4) 0.8737(5) 0.135(2) Uani 1 1 d . . .
O6 O 0.8586(4) -0.0668(3) 0.9585(3) 0.0904(14) Uani 1 1 d . . .
O7 O 0.9762(4) 0.0355(4) 0.8569(4) 0.1129(19) Uani 1 1 d . . .
O8 O 0.8293(7) 0.0961(5) 0.9886(5) 0.180(3) Uani 1 1 d . . .
O9 O 0.8483(6) 0.2259(5) 0.4775(5) 0.154(3) Uani 1 1 d . . .
O10 O 0.7481(7) 0.1833(7) 0.4012(5) 0.205(4) Uani 1 1 d . . .
O11 O 0.8710(5) 0.0710(4) 0.4287(5) 0.152(3) Uani 1 1 d . . .
O12 O 0.7092(4) 0.1334(4) 0.5505(4) 0.134(2) Uani 1 1 d . . .
Zn1 Zn 0.82362(4) 0.70801(3) 0.34166(3) 0.03220(15) Uani 1 1 d . . .
Zn2 Zn 0.59100(4) 0.73279(3) 0.15810(3) 0.03245(15) Uani 1 1 d . . .
N10 N 0.6778(7) 0.9107(7) 0.7572(7) 0.141(3) Uani 1 1 d . . .
C40 C 0.7586(10) 0.9331(9) 0.7160(9) 0.143(5) Uani 1 1 d . . .
C39 C 0.8662(10) 0.9734(9) 0.6485(10) 0.212(7) Uani 1 1 d . . .
H39A H 0.8802 0.9579 0.5854 0.319 Uiso 1 1 calc R . .
H39B H 0.9288 0.9451 0.6621 0.319 Uiso 1 1 calc R . .
H39C H 0.8565 1.0422 0.6560 0.319 Uiso 1 1 calc R . .
O13 O 0.5282(4) 0.1975(4) 0.3932(4) 0.1210(19) Uani 1 1 d . . .
N11 N -0.0777(6) 0.3722(4) 0.2344(4) 0.0977(19) Uani 1 1 d . . .
C42 C -0.0349(10) 0.3056(6) 0.2365(6) 0.159(5) Uani 1 1 d . . .
O14 O 0.5064(8) 0.7844(6) 0.7770(6) 0.210(4) Uani 1 1 d . . .
C41 C 0.0446(9) 0.2191(8) 0.2475(7) 0.161(4) Uani 1 1 d . . .
H41A H 0.1204 0.2257 0.2058 0.242 Uiso 1 1 calc R . .
H41B H 0.0243 0.1606 0.2330 0.242 Uiso 1 1 calc R . .
H41C H 0.0386 0.2170 0.3106 0.242 Uiso 1 1 calc R . .


_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
C1 N1 1.458(6) . ?
C1 C2 1.519(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.479(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.478(6) . ?
C3 C4 1.522(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.495(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.475(6) . ?
C5 C6 1.517(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.475(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N5 1.470(6) . ?
C7 C8 1.517(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N6 1.490(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N5 1.469(6) . ?
C9 C10 1.514(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N7 1.480(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N5 1.480(6) . ?
C11 C12 1.509(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N8 1.487(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.481(7) . ?
C13 N2 1.506(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.378(6) . ?
C14 C15 1.386(6) . ?
C15 C16 1.376(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(6) . ?
C17 C20 1.490(6) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N8 1.483(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N3 1.489(5) . ?
C21 C22 1.492(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.378(6) . ?
C22 C27 1.394(6) . ?
C23 C24 1.388(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(6) . ?
C25 C28 1.487(6) . ?
C26 C27 1.370(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N7 1.497(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.485(6) . ?
C29 N4 1.487(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.379(6) . ?
C30 C31 1.390(6) . ?
C31 C32 1.365(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.404(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(6) . ?
C33 C36 1.476(6) . ?
C34 C35 1.386(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 N6 1.503(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.78(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N9 1.056(12) . ?
Cl1 Zn2 2.4700(13) . ?
Cl1 Zn1 2.4829(13) . ?
Cl2 O4 1.380(5) . ?
Cl2 O2 1.386(5) . ?
Cl2 O3 1.390(5) . ?
Cl2 O1 1.408(5) . ?
Cl3 O7 1.380(4) . ?
Cl3 O5 1.400(5) . ?
Cl3 O6 1.401(4) . ?
Cl3 O8 1.408(6) . ?
Cl4 O9 1.339(5) . ?
Cl4 O11 1.353(6) . ?
Cl4 O12 1.377(5) . ?
Cl4 O10 1.518(7) . ?
N1 Zn1 2.297(4) . ?
N2 Zn1 2.102(3) . ?
N2 H2C 0.9100 . ?
N3 Zn1 2.115(3) . ?
N3 H3C 0.9100 . ?
N4 Zn1 2.113(3) . ?
N4 H4C 0.9100 . ?
N5 Zn2 2.294(4) . ?
N6 Zn2 2.094(3) . ?
N6 H6C 0.9100 . ?
N7 Zn2 2.110(3) . ?
N7 H7C 0.9100 . ?
N8 Zn2 2.123(3) . ?
N8 H8C 0.9100 . ?
N10 C40 1.079(13) . ?
C40 C39 1.548(16) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N11 C42 1.027(9) . ?
C42 C41 1.536(14) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.6(4) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 110.0(4) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C4 109.2(4) . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C3 109.2(4) . . ?
N3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C6 110.7(4) . . ?
N1 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N4 C6 C5 110.0(4) . . ?
N4 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N4 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N5 C7 C8 110.0(4) . . ?
N5 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N5 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N6 C8 C7 110.2(4) . . ?
N6 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N6 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N5 C9 C10 109.7(4) . . ?
N5 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N5 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N7 C10 C9 110.1(4) . . ?
N7 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N7 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N5 C11 C12 110.2(4) . . ?
N5 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N5 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N8 C12 C11 110.1(4) . . ?
N8 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N8 C12 H12B 109.6 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 N2 110.3(3) . . ?
C14 C13 H13A 109.6 . . ?
N2 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N2 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C19 C14 C15 118.7(5) . . ?
C19 C14 C13 120.7(4) . . ?
C15 C14 C13 120.4(4) . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 118.3(5) . . ?
C18 C17 C20 121.1(4) . . ?
C16 C17 C20 120.3(4) . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 120.4(5) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N8 C20 C17 110.8(4) . . ?
N8 C20 H20A 109.5 . . ?
C17 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N3 C21 C22 109.2(3) . . ?
N3 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N3 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C23 C22 C27 118.8(4) . . ?
C23 C22 C21 120.4(4) . . ?
C27 C22 C21 120.4(4) . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 C28 119.8(4) . . ?
C26 C25 C28 121.1(4) . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C25 C28 N7 109.7(4) . . ?
C25 C28 H28A 109.7 . . ?
N7 C28 H28A 109.7 . . ?
C25 C28 H28B 109.7 . . ?
N7 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 N4 109.9(4) . . ?
C30 C29 H29A 109.7 . . ?
N4 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
N4 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C35 C30 C31 118.8(4) . . ?
C35 C30 C29 120.8(4) . . ?
C31 C30 C29 120.2(4) . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 118.0(4) . . ?
C34 C33 C36 120.5(4) . . ?
C32 C33 C36 121.1(4) . . ?
C33 C34 C35 120.9(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 120.4(4) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C33 C36 N6 110.4(4) . . ?
C33 C36 H36A 109.6 . . ?
N6 C36 H36A 109.6 . . ?
C33 C36 H36B 109.6 . . ?
N6 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N9 C38 C37 163.7(14) . . ?
Zn2 Cl1 Zn1 179.04(5) . . ?
O4 Cl2 O2 108.7(4) . . ?
O4 Cl2 O3 113.6(4) . . ?
O2 Cl2 O3 111.3(3) . . ?
O4 Cl2 O1 110.4(4) . . ?
O2 Cl2 O1 105.8(4) . . ?
O3 Cl2 O1 106.9(4) . . ?
O7 Cl3 O5 110.3(4) . . ?
O7 Cl3 O6 113.3(3) . . ?
O5 Cl3 O6 109.8(3) . . ?
O7 Cl3 O8 109.6(4) . . ?
O5 Cl3 O8 103.6(5) . . ?
O6 Cl3 O8 109.9(4) . . ?
O9 Cl4 O11 115.3(4) . . ?
O9 Cl4 O12 113.5(4) . . ?
O11 Cl4 O12 114.7(4) . . ?
O9 Cl4 O10 104.2(5) . . ?
O11 Cl4 O10 103.1(5) . . ?
O12 Cl4 O10 104.1(4) . . ?
C1 N1 C5 113.1(4) . . ?
C1 N1 C3 112.9(4) . . ?
C5 N1 C3 111.5(4) . . ?
C1 N1 Zn1 106.7(3) . . ?
C5 N1 Zn1 105.5(3) . . ?
C3 N1 Zn1 106.5(3) . . ?
C2 N2 C13 111.2(4) . . ?
C2 N2 Zn1 106.8(3) . . ?
C13 N2 Zn1 120.2(3) . . ?
C2 N2 H2C 105.9 . . ?
C13 N2 H2C 105.9 . . ?
Zn1 N2 H2C 105.9 . . ?
C21 N3 C4 110.8(3) . . ?
C21 N3 Zn1 120.8(3) . . ?
C4 N3 Zn1 106.6(3) . . ?
C21 N3 H3C 105.9 . . ?
C4 N3 H3C 105.9 . . ?
Zn1 N3 H3C 105.9 . . ?
C6 N4 C29 112.2(3) . . ?
C6 N4 Zn1 106.3(3) . . ?
C29 N4 Zn1 120.6(3) . . ?
C6 N4 H4C 105.6 . . ?
C29 N4 H4C 105.6 . . ?
Zn1 N4 H4C 105.6 . . ?
C9 N5 C7 113.7(4) . . ?
C9 N5 C11 111.6(4) . . ?
C7 N5 C11 112.1(4) . . ?
C9 N5 Zn2 106.2(3) . . ?
C7 N5 Zn2 106.3(3) . . ?
C11 N5 Zn2 106.2(3) . . ?
C8 N6 C36 110.7(3) . . ?
C8 N6 Zn2 107.2(3) . . ?
C36 N6 Zn2 120.4(3) . . ?
C8 N6 H6C 105.9 . . ?
C36 N6 H6C 105.9 . . ?
Zn2 N6 H6C 105.9 . . ?
C10 N7 C28 111.1(3) . . ?
C10 N7 Zn2 107.2(3) . . ?
C28 N7 Zn2 119.5(3) . . ?
C10 N7 H7C 106.1 . . ?
C28 N7 H7C 106.1 . . ?
Zn2 N7 H7C 106.1 . . ?
C20 N8 C12 111.1(3) . . ?
C20 N8 Zn2 121.3(3) . . ?
C12 N8 Zn2 106.6(2) . . ?
C20 N8 H8C 105.6 . . ?
C12 N8 H8C 105.6 . . ?
Zn2 N8 H8C 105.6 . . ?
N2 Zn1 N4 116.72(14) . . ?
N2 Zn1 N3 117.54(14) . . ?
N4 Zn1 N3 117.73(13) . . ?
N2 Zn1 N1 80.24(14) . . ?
N4 Zn1 N1 80.89(13) . . ?
N3 Zn1 N1 80.38(13) . . ?
N2 Zn1 Cl1 99.81(11) . . ?
N4 Zn1 Cl1 99.81(10) . . ?
N3 Zn1 Cl1 98.88(10) . . ?
N1 Zn1 Cl1 179.17(10) . . ?
N6 Zn2 N7 117.27(14) . . ?
N6 Zn2 N8 116.88(14) . . ?
N7 Zn2 N8 118.00(14) . . ?
N6 Zn2 N5 80.82(14) . . ?
N7 Zn2 N5 80.44(14) . . ?
N8 Zn2 N5 80.52(13) . . ?
N6 Zn2 Cl1 98.81(11) . . ?
N7 Zn2 Cl1 100.73(10) . . ?
N8 Zn2 Cl1 98.66(10) . . ?
N5 Zn2 Cl1 178.80(10) . . ?
N10 C40 C39 171.8(14) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 C42 C41 166.9(15) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -57.2(5) . . . . ?
N1 C3 C4 N3 -58.5(5) . . . . ?
N1 C5 C6 N4 -57.0(5) . . . . ?
N5 C7 C8 N6 -56.0(5) . . . . ?
N5 C9 C10 N7 -57.4(5) . . . . ?
N5 C11 C12 N8 -57.1(5) . . . . ?
N2 C13 C14 C19 -99.9(5) . . . . ?
N2 C13 C14 C15 75.1(5) . . . . ?
C19 C14 C15 C16 5.9(6) . . . . ?
C13 C14 C15 C16 -169.2(4) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 -5.4(6) . . . . ?
C15 C16 C17 C20 169.0(4) . . . . ?
C16 C17 C18 C19 4.4(6) . . . . ?
C20 C17 C18 C19 -169.9(4) . . . . ?
C15 C14 C19 C18 -6.9(6) . . . . ?
C13 C14 C19 C18 168.1(4) . . . . ?
C17 C18 C19 C14 1.8(6) . . . . ?
C18 C17 C20 N8 76.2(5) . . . . ?
C16 C17 C20 N8 -98.0(5) . . . . ?
N3 C21 C22 C23 75.5(5) . . . . ?
N3 C21 C22 C27 -97.4(4) . . . . ?
C27 C22 C23 C24 3.4(6) . . . . ?
C21 C22 C23 C24 -169.5(4) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C23 C24 C25 C26 -5.3(6) . . . . ?
C23 C24 C25 C28 170.8(4) . . . . ?
C24 C25 C26 C27 4.4(6) . . . . ?
C28 C25 C26 C27 -171.6(4) . . . . ?
C25 C26 C27 C22 0.4(6) . . . . ?
C23 C22 C27 C26 -4.4(6) . . . . ?
C21 C22 C27 C26 168.6(4) . . . . ?
C24 C25 C28 N7 -101.5(5) . . . . ?
C26 C25 C28 N7 74.5(5) . . . . ?
N4 C29 C30 C35 -99.0(5) . . . . ?
N4 C29 C30 C31 75.5(5) . . . . ?
C35 C30 C31 C32 5.4(6) . . . . ?
C29 C30 C31 C32 -169.2(4) . . . . ?
C30 C31 C32 C33 0.3(7) . . . . ?
C31 C32 C33 C34 -5.1(6) . . . . ?
C31 C32 C33 C36 168.5(4) . . . . ?
C32 C33 C34 C35 4.3(6) . . . . ?
C36 C33 C34 C35 -169.3(4) . . . . ?
C31 C30 C35 C34 -6.2(6) . . . . ?
C29 C30 C35 C34 168.4(4) . . . . ?
C33 C34 C35 C30 1.4(6) . . . . ?
C34 C33 C36 N6 73.9(5) . . . . ?
C32 C33 C36 N6 -99.5(5) . . . . ?
C2 C1 N1 C5 -84.1(5) . . . . ?
C2 C1 N1 C3 148.1(4) . . . . ?
C2 C1 N1 Zn1 31.5(4) . . . . ?
C6 C5 N1 C1 146.6(4) . . . . ?
C6 C5 N1 C3 -84.9(4) . . . . ?
C6 C5 N1 Zn1 30.3(4) . . . . ?
C4 C3 N1 C1 -83.9(5) . . . . ?
C4 C3 N1 C5 147.4(4) . . . . ?
C4 C3 N1 Zn1 32.8(4) . . . . ?
C1 C2 N2 C13 -81.3(5) . . . . ?
C1 C2 N2 Zn1 51.7(4) . . . . ?
C14 C13 N2 C2 -179.1(4) . . . . ?
C14 C13 N2 Zn1 55.1(5) . . . . ?
C22 C21 N3 C4 -177.9(4) . . . . ?
C22 C21 N3 Zn1 56.6(4) . . . . ?
C3 C4 N3 C21 -80.6(4) . . . . ?
C3 C4 N3 Zn1 52.6(4) . . . . ?
C5 C6 N4 C29 -81.9(5) . . . . ?
C5 C6 N4 Zn1 51.8(4) . . . . ?
C30 C29 N4 C6 -177.4(4) . . . . ?
C30 C29 N4 Zn1 56.3(5) . . . . ?
C10 C9 N5 C7 -83.5(5) . . . . ?
C10 C9 N5 C11 148.5(4) . . . . ?
C10 C9 N5 Zn2 33.1(4) . . . . ?
C8 C7 N5 C9 147.8(4) . . . . ?
C8 C7 N5 C11 -84.4(5) . . . . ?
C8 C7 N5 Zn2 31.2(4) . . . . ?
C12 C11 N5 C9 -83.7(5) . . . . ?
C12 C11 N5 C7 147.4(4) . . . . ?
C12 C11 N5 Zn2 31.7(4) . . . . ?
C7 C8 N6 C36 -82.6(5) . . . . ?
C7 C8 N6 Zn2 50.4(4) . . . . ?
C33 C36 N6 C8 -177.1(4) . . . . ?
C33 C36 N6 Zn2 56.9(5) . . . . ?
C9 C10 N7 C28 -81.9(5) . . . . ?
C9 C10 N7 Zn2 50.3(4) . . . . ?
C25 C28 N7 C10 -179.2(4) . . . . ?
C25 C28 N7 Zn2 55.2(5) . . . . ?
C17 C20 N8 C12 -178.2(4) . . . . ?
C17 C20 N8 Zn2 55.4(5) . . . . ?
C11 C12 N8 C20 -82.9(4) . . . . ?
C11 C12 N8 Zn2 51.2(4) . . . . ?
C2 N2 Zn1 N4 49.3(3) . . . . ?
C13 N2 Zn1 N4 177.2(3) . . . . ?
C2 N2 Zn1 N3 -98.9(3) . . . . ?
C13 N2 Zn1 N3 29.0(4) . . . . ?
C2 N2 Zn1 N1 -25.2(3) . . . . ?
C13 N2 Zn1 N1 102.7(3) . . . . ?
C2 N2 Zn1 Cl1 155.6(3) . . . . ?
C13 N2 Zn1 Cl1 -76.5(3) . . . . ?
C6 N4 Zn1 N2 -100.2(3) . . . . ?
C29 N4 Zn1 N2 28.8(4) . . . . ?
C6 N4 Zn1 N3 48.0(3) . . . . ?
C29 N4 Zn1 N3 177.0(3) . . . . ?
C6 N4 Zn1 N1 -26.0(3) . . . . ?
C29 N4 Zn1 N1 103.0(3) . . . . ?
C6 N4 Zn1 Cl1 153.5(3) . . . . ?
C29 N4 Zn1 Cl1 -77.5(3) . . . . ?
C21 N3 Zn1 N2 175.6(3) . . . . ?
C4 N3 Zn1 N2 48.1(3) . . . . ?
C21 N3 Zn1 N4 27.7(3) . . . . ?
C4 N3 Zn1 N4 -99.8(3) . . . . ?
C21 N3 Zn1 N1 102.0(3) . . . . ?
C4 N3 Zn1 N1 -25.5(3) . . . . ?
C21 N3 Zn1 Cl1 -78.4(3) . . . . ?
C4 N3 Zn1 Cl1 154.1(3) . . . . ?
C1 N1 Zn1 N2 -3.7(3) . . . . ?
C5 N1 Zn1 N2 116.9(3) . . . . ?
C3 N1 Zn1 N2 -124.4(3) . . . . ?
C1 N1 Zn1 N4 -123.0(3) . . . . ?
C5 N1 Zn1 N4 -2.4(3) . . . . ?
C3 N1 Zn1 N4 116.2(3) . . . . ?
C1 N1 Zn1 N3 116.7(3) . . . . ?
C5 N1 Zn1 N3 -122.8(3) . . . . ?
C3 N1 Zn1 N3 -4.1(3) . . . . ?
C1 N1 Zn1 Cl1 90(7) . . . . ?
C5 N1 Zn1 Cl1 -150(7) . . . . ?
C3 N1 Zn1 Cl1 -31(7) . . . . ?
Zn2 Cl1 Zn1 N2 -142(3) . . . . ?
Zn2 Cl1 Zn1 N4 -23(3) . . . . ?
Zn2 Cl1 Zn1 N3 97(3) . . . . ?
Zn2 Cl1 Zn1 N1 124(7) . . . . ?
C8 N6 Zn2 N7 -98.6(3) . . . . ?
C36 N6 Zn2 N7 29.0(4) . . . . ?
C8 N6 Zn2 N8 50.0(3) . . . . ?
C36 N6 Zn2 N8 177.5(3) . . . . ?
C8 N6 Zn2 N5 -24.4(3) . . . . ?
C36 N6 Zn2 N5 103.1(3) . . . . ?
C8 N6 Zn2 Cl1 154.4(3) . . . . ?
C36 N6 Zn2 Cl1 -78.0(3) . . . . ?
C10 N7 Zn2 N6 50.9(3) . . . . ?
C28 N7 Zn2 N6 178.4(3) . . . . ?
C10 N7 Zn2 N8 -97.3(3) . . . . ?
C28 N7 Zn2 N8 30.1(4) . . . . ?
C10 N7 Zn2 N5 -23.5(3) . . . . ?
C28 N7 Zn2 N5 103.9(3) . . . . ?
C10 N7 Zn2 Cl1 156.8(3) . . . . ?
C28 N7 Zn2 Cl1 -75.8(3) . . . . ?
C20 N8 Zn2 N6 29.0(4) . . . . ?
C12 N8 Zn2 N6 -99.3(3) . . . . ?
C20 N8 Zn2 N7 177.3(3) . . . . ?
C12 N8 Zn2 N7 49.0(3) . . . . ?
C20 N8 Zn2 N5 103.6(3) . . . . ?
C12 N8 Zn2 N5 -24.8(3) . . . . ?
C20 N8 Zn2 Cl1 -75.5(3) . . . . ?
C12 N8 Zn2 Cl1 156.1(3) . . . . ?
C9 N5 Zn2 N6 -125.3(3) . . . . ?
C7 N5 Zn2 N6 -3.8(3) . . . . ?
C11 N5 Zn2 N6 115.7(3) . . . . ?
C9 N5 Zn2 N7 -5.4(3) . . . . ?
C7 N5 Zn2 N7 116.1(3) . . . . ?
C11 N5 Zn2 N7 -124.4(3) . . . . ?
C9 N5 Zn2 N8 115.3(3) . . . . ?
C7 N5 Zn2 N8 -123.2(3) . . . . ?
C11 N5 Zn2 N8 -3.7(3) . . . . ?
C9 N5 Zn2 Cl1 163(5) . . . . ?
C7 N5 Zn2 Cl1 -76(5) . . . . ?
C11 N5 Zn2 Cl1 44(5) . . . . ?
Zn1 Cl1 Zn2 N6 109(3) . . . . ?
Zn1 Cl1 Zn2 N7 -11(3) . . . . ?
Zn1 Cl1 Zn2 N8 -132(3) . . . . ?
Zn1 Cl1 Zn2 N5 -179(100) . . . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        27.19
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1061809'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H54 Br N8 Zn2, 3(Cl O4), 3(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C42 H67 Br Cl3 N11 O14 Zn2'
_chemical_formula_weight         1267.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.253(4)
_cell_length_b                   14.040(5)
_cell_length_c                   15.795(5)
_cell_angle_alpha                87.470(6)
_cell_angle_beta                 65.997(6)
_cell_angle_gamma                82.199(6)
_cell_volume                     2659.8(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    863
_cell_measurement_theta_min      2.381
_cell_measurement_theta_max      26.412

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4662
_exptl_absorpt_correction_T_max  0.5207
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Brucker SMART 1000'
_diffrn_measurement_method       'omega sacns'
_diffrn_detector_area_resol_mean '8.33 mm^-1^'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15959
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         27.05
_reflns_number_total             11231
_reflns_number_gt                6911
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V.5.618'
_computing_cell_refinement       'SAINT V.6.22'
_computing_data_reduction        'SAINT V.6.22'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0954P)²+3.0193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11231
_refine_ls_number_parameters     664
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1823
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Br1 Br 0.20649(4) 0.72218(4) 0.24916(4) 0.04092(16) Uani 1 1 d . . .
Zn1 Zn 0.32619(4) 0.70837(4) 0.34354(4) 0.02786(15) Uani 1 1 d . . .
Zn2 Zn 0.08783(4) 0.73284(4) 0.15378(4) 0.02830(15) Uani 1 1 d . . .
N1 N 0.4341(3) 0.6975(3) 0.4253(3) 0.0349(10) Uani 1 1 d . . .
Cl2 Cl 0.23268(13) 0.55936(11) -0.25029(10) 0.0501(4) Uani 1 1 d . . .
N5 N -0.0183(4) 0.7451(3) 0.0706(3) 0.0365(10) Uani 1 1 d . . .
N7 N -0.0696(3) 0.7354(3) 0.2661(3) 0.0354(10) Uani 1 1 d . . .
H7A H -0.0696 0.7758 0.3097 0.042 Uiso 1 1 calc R . .
N8 N 0.1315(4) 0.8655(3) 0.0873(3) 0.0338(9) Uani 1 1 d . . .
H8B H 0.2068 0.8612 0.0670 0.041 Uiso 1 1 calc R . .
N2 N 0.4663(3) 0.7676(3) 0.2438(3) 0.0320(9) Uani 1 1 d . . .
H2C H 0.4381 0.8197 0.2203 0.038 Uiso 1 1 calc R . .
N3 N 0.3404(3) 0.5580(3) 0.3619(3) 0.0334(9) Uani 1 1 d . . .
H3C H 0.3531 0.5320 0.3062 0.040 Uiso 1 1 calc R . .
N4 N 0.2164(4) 0.7959(3) 0.4582(3) 0.0382(10) Uani 1 1 d . . .
H4A H 0.1474 0.7788 0.4732 0.046 Uiso 1 1 calc R . .
C4 C 0.4916(4) 0.6757(4) 0.1075(3) 0.0344(11) Uani 1 1 d . . .
N6 N 0.1561(3) 0.6041(3) 0.0751(3) 0.0350(10) Uani 1 1 d . . .
H6B H 0.1622 0.5579 0.1157 0.042 Uiso 1 1 calc R . .
C21 C 0.0612(4) 0.6067(4) 0.4607(3) 0.0375(12) Uani 1 1 d . . .
H21A H 0.0617 0.6335 0.5133 0.045 Uiso 1 1 calc R . .
C17 C 0.1363(5) 0.4896(4) 0.3392(4) 0.0420(13) Uani 1 1 d . . .
H17A H 0.1884 0.4373 0.3094 0.050 Uiso 1 1 calc R . .
C7 C 0.3539(4) 0.6222(4) 0.0272(3) 0.0369(12) Uani 1 1 d . . .
C16 C 0.1442(4) 0.5354(4) 0.4123(4) 0.0366(12) Uani 1 1 d . . .
C28 C 0.1696(5) 0.9334(3) 0.3735(4) 0.0398(12) Uani 1 1 d . . .
C5 C 0.4620(4) 0.5836(4) 0.1180(3) 0.0370(12) Uani 1 1 d . . .
H5A H 0.4892 0.5391 0.1515 0.044 Uiso 1 1 calc R . .
C31 C 0.1120(5) 0.9608(3) 0.2219(4) 0.0383(12) Uani 1 1 d . . .
C19 C -0.0262(4) 0.5989(4) 0.3546(4) 0.0373(12) Uani 1 1 d . . .
C9 C 0.4585(4) 0.7387(4) 0.0503(3) 0.0371(12) Uani 1 1 d . . .
H9A H 0.4820 0.7992 0.0386 0.045 Uiso 1 1 calc R . .
C33 C 0.0612(5) 0.9293(4) 0.3843(4) 0.0421(13) Uani 1 1 d . . .
H33A H 0.0074 0.9167 0.4422 0.050 Uiso 1 1 calc R . .
C3 C 0.5495(4) 0.7092(4) 0.1618(3) 0.0389(12) Uani 1 1 d . . .
H3A H 0.6061 0.7480 0.1230 0.047 Uiso 1 1 calc R . .
H3B H 0.5859 0.6543 0.1827 0.047 Uiso 1 1 calc R . .
C18 C 0.0522(5) 0.5209(4) 0.3107(4) 0.0409(13) Uani 1 1 d . . .
H18A H 0.0478 0.4896 0.2618 0.049 Uiso 1 1 calc R . .
C8 C 0.3907(4) 0.7115(4) 0.0106(3) 0.0374(12) Uani 1 1 d . . .
H8A H 0.3696 0.7541 -0.0278 0.045 Uiso 1 1 calc R . .
C6 C 0.3935(4) 0.5563(4) 0.0799(4) 0.0387(12) Uani 1 1 d . . .
H6A H 0.3735 0.4945 0.0890 0.046 Uiso 1 1 calc R . .
C20 C -0.0233(4) 0.6392(4) 0.4322(4) 0.0415(13) Uani 1 1 d . . .
H20A H -0.0783 0.6883 0.4652 0.050 Uiso 1 1 calc R . .
C29 C 0.2460(5) 0.9597(3) 0.2884(4) 0.0407(13) Uani 1 1 d . . .
H29A H 0.3170 0.9688 0.2819 0.049 Uiso 1 1 calc R . .
C24 C -0.1334(5) 0.7390(4) 0.1392(4) 0.0475(14) Uani 1 1 d . . .
H24A H -0.1463 0.6721 0.1480 0.057 Uiso 1 1 calc R . .
H24B H -0.1860 0.7725 0.1162 0.057 Uiso 1 1 calc R . .
C10 C 0.2693(4) 0.5980(4) -0.0045(4) 0.0411(13) Uani 1 1 d . . .
H10A H 0.2906 0.5335 -0.0307 0.049 Uiso 1 1 calc R . .
H10B H 0.2659 0.6422 -0.0526 0.049 Uiso 1 1 calc R . .
C32 C 0.0327(5) 0.9440(4) 0.3091(4) 0.0426(13) Uani 1 1 d . . .
H32A H -0.0406 0.9426 0.3172 0.051 Uiso 1 1 calc R . .
C30 C 0.2182(5) 0.9723(4) 0.2134(4) 0.0421(13) Uani 1 1 d . . .
H30A H 0.2709 0.9888 0.1564 0.051 Uiso 1 1 calc R . .
C11 C 0.0709(5) 0.5781(4) 0.0447(4) 0.0431(13) Uani 1 1 d . . .
H11A H 0.0103 0.5549 0.0971 0.052 Uiso 1 1 calc R . .
H11B H 0.1038 0.5270 -0.0016 0.052 Uiso 1 1 calc R . .
C25 C 0.3733(5) 0.7613(4) 0.5054(4) 0.0474(14) Uani 1 1 d . . .
H25A H 0.3936 0.8256 0.4896 0.057 Uiso 1 1 calc R . .
H25B H 0.3938 0.7390 0.5560 0.057 Uiso 1 1 calc R . .
C15 C 0.2462(4) 0.5111(4) 0.4324(4) 0.0425(13) Uani 1 1 d . . .
H15A H 0.2666 0.4419 0.4298 0.051 Uiso 1 1 calc R . .
H15B H 0.2309 0.5336 0.4941 0.051 Uiso 1 1 calc R . .
C2 C 0.5219(5) 0.8060(4) 0.2976(4) 0.0424(13) Uani 1 1 d . . .
H2A H 0.4757 0.8621 0.3333 0.051 Uiso 1 1 calc R . .
H2B H 0.5926 0.8254 0.2554 0.051 Uiso 1 1 calc R . .
C13 C 0.4472(5) 0.5957(4) 0.4493(4) 0.0443(13) Uani 1 1 d . . .
H13A H 0.3874 0.5845 0.5083 0.053 Uiso 1 1 calc R . .
H13B H 0.5172 0.5798 0.4559 0.053 Uiso 1 1 calc R . .
C35 C 0.1093(5) 0.8660(4) 0.0030(4) 0.0433(13) Uani 1 1 d . . .
H35A H 0.1642 0.8200 -0.0418 0.052 Uiso 1 1 calc R . .
H35B H 0.1157 0.9293 -0.0245 0.052 Uiso 1 1 calc R . .
C12 C 0.0265(5) 0.6646(4) 0.0047(4) 0.0473(14) Uani 1 1 d . . .
H12A H 0.0860 0.6836 -0.0512 0.057 Uiso 1 1 calc R . .
H12B H -0.0316 0.6479 -0.0122 0.057 Uiso 1 1 calc R . .
C1 C 0.5411(4) 0.7303(4) 0.3617(4) 0.0417(13) Uani 1 1 d . . .
H1A H 0.5913 0.6760 0.3256 0.050 Uiso 1 1 calc R . .
H1B H 0.5756 0.7563 0.3977 0.050 Uiso 1 1 calc R . .
C36 C -0.0058(5) 0.8405(4) 0.0258(4) 0.0459(14) Uani 1 1 d . . .
H36A H -0.0610 0.8890 0.0672 0.055 Uiso 1 1 calc R . .
H36B H -0.0182 0.8392 -0.0306 0.055 Uiso 1 1 calc R . .
O8 O 0.2717(6) 0.5296(5) -0.3424(4) 0.111(2) Uani 1 1 d . . .
C14 C 0.4453(4) 0.5311(4) 0.3754(4) 0.0420(13) Uani 1 1 d . . .
H14A H 0.5089 0.5379 0.3175 0.050 Uiso 1 1 calc R . .
H14B H 0.4503 0.4645 0.3941 0.050 Uiso 1 1 calc R . .
C26 C 0.2483(5) 0.7642(4) 0.5362(4) 0.0463(14) Uani 1 1 d . . .
H26A H 0.2270 0.7008 0.5561 0.056 Uiso 1 1 calc R . .
H26B H 0.2094 0.8083 0.5883 0.056 Uiso 1 1 calc R . .
C34 C 0.0860(5) 0.9596(4) 0.1388(4) 0.0437(13) Uani 1 1 d . . .
H34A H 0.1178 1.0113 0.0980 0.052 Uiso 1 1 calc R . .
H34B H 0.0059 0.9705 0.1579 0.052 Uiso 1 1 calc R . .
C22 C -0.1061(4) 0.6442(4) 0.3151(4) 0.0432(13) Uani 1 1 d . . .
H22A H -0.1796 0.6581 0.3646 0.052 Uiso 1 1 calc R . .
H22B H -0.1106 0.5997 0.2719 0.052 Uiso 1 1 calc R . .
C23 C -0.1523(5) 0.7832(4) 0.2313(4) 0.0470(14) Uani 1 1 d . . .
H23A H -0.1455 0.8513 0.2236 0.056 Uiso 1 1 calc R . .
H23B H -0.2270 0.7763 0.2762 0.056 Uiso 1 1 calc R . .
O7 O 0.1151(4) 0.5749(5) -0.2093(5) 0.112(2) Uani 1 1 d . . .
O6 O 0.2621(6) 0.4822(5) -0.2017(5) 0.119(2) Uani 1 1 d . . .
C27 C 0.2048(5) 0.9033(4) 0.4499(4) 0.0457(14) Uani 1 1 d . . .
H27A H 0.1500 0.9322 0.5079 0.055 Uiso 1 1 calc R . .
H27B H 0.2755 0.9256 0.4378 0.055 Uiso 1 1 calc R . .
O5 O 0.2742(6) 0.6419(5) -0.2389(5) 0.129(3) Uani 1 1 d . . .
Cl1 Cl 0.29668(15) 0.15562(15) 0.47119(13) 0.0727(5) Uani 1 1 d . . .
Cl3 Cl 0.63451(14) 0.97499(11) 0.08342(11) 0.0563(4) Uani 1 1 d . . .
O9 O 0.6466(4) 1.0647(4) 0.0416(4) 0.0876(17) Uani 1 1 d . . .
O10 O 0.5269(5) 0.9662(5) 0.1451(5) 0.119(3) Uani 1 1 d . . .
O1 O 0.2103(5) 0.1373(5) 0.5548(4) 0.126(3) Uani 1 1 d . . .
O11 O 0.7072(6) 0.9542(6) 0.1271(6) 0.136(3) Uani 1 1 d . . .
O2 O 0.3441(7) 0.2340(6) 0.4788(5) 0.141(3) Uani 1 1 d . . .
O3 O 0.3730(5) 0.0732(5) 0.4346(6) 0.141(3) Uani 1 1 d . . .
O4 O 0.2519(7) 0.1809(8) 0.4028(6) 0.171(4) Uani 1 1 d . . .
O12 O 0.6712(9) 0.9043(5) 0.0169(6) 0.176(4) Uani 1 1 d . . .
N10 N 0.2014(8) 0.3781(6) 0.0958(7) 0.122(3) Uani 1 1 d . . .
C40 C 0.2280(9) 0.3123(7) 0.1222(7) 0.098(3) Uani 1 1 d . . .
C39 C 0.2720(10) 0.2241(7) 0.1617(7) 0.123(4) Uani 1 1 d . . .
H39A H 0.2340 0.1711 0.1601 0.185 Uiso 1 1 calc R . .
H39B H 0.2595 0.2371 0.2246 0.185 Uiso 1 1 calc R . .
H39C H 0.3504 0.2083 0.1254 0.185 Uiso 1 1 calc R . .
N9 N 0.4208(7) 0.3758(5) 0.2348(5) 0.092(2) Uani 1 1 d . . .
C38 C 0.4709(8) 0.3083(6) 0.2394(5) 0.084(2) Uani 1 1 d . . .
N11 N 0.8173(8) 1.0891(8) 0.2453(8) 0.129(4) Uani 1 1 d . . .
C42 C 0.7396(10) 1.0585(8) 0.2889(9) 0.109(4) Uani 1 1 d . . .
C37 C 0.5407(4) 0.2168(3) 0.2468(3) 0.122(4) Uani 1 1 d . . .
H37A H 0.5129 0.1628 0.2326 0.183 Uiso 1 1 calc R . .
H37B H 0.5371 0.2112 0.3087 0.183 Uiso 1 1 calc R . .
H37C H 0.6166 0.2183 0.2039 0.183 Uiso 1 1 calc R . .
C41 C 0.6331(4) 1.0162(3) 0.3565(5) 0.138(4) Uani 1 1 d R . .
H41A H 0.6239 0.9608 0.3283 0.207 Uiso 1 1 d R . .
H41B H 0.5692 1.0638 0.3696 0.207 Uiso 1 1 d R . .
H41C H 0.6406 0.9980 0.4132 0.207 Uiso 1 1 d R . .
O1W O 0.0231(4) 0.1971(3) 0.3965(5) 0.0973(18) Uani 1 1 d RD . .
O2W O 0.9856(4) 1.2176(3) 0.2260(5) 0.139(3) Uani 1 1 d RD . .
H2WA H 0.954(7) 1.273(4) 0.219(8) 0.167 Uiso 1 1 d D . .
H1WA H 0.088(4) 0.189(9) 0.396(8) 0.16(5) Uiso 1 1 d D . .
H1WB H 0.021(9) 0.221(7) 0.347(4) 0.13(4) Uiso 1 1 d D . .
H2WB H 1.053(3) 1.218(7) 0.188(6) 0.155 Uiso 1 1 d 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
Br1 Zn1 2.5675(10) . ?
Br1 Zn2 2.5707(10) . ?
Zn1 N3 2.112(4) . ?
Zn1 N4 2.115(4) . ?
Zn1 N2 2.132(4) . ?
Zn1 N1 2.273(4) . ?
Zn2 N6 2.113(4) . ?
Zn2 N7 2.116(4) . ?
Zn2 N8 2.129(4) . ?
Zn2 N5 2.270(4) . ?
N1 C25 1.458(7) . ?
N1 C13 1.468(6) . ?
N1 C1 1.486(6) . ?
Cl2 O8 1.394(6) . ?
Cl2 O5 1.396(6) . ?
Cl2 O6 1.404(6) . ?
Cl2 O7 1.412(5) . ?
N5 C12 1.461(7) . ?
N5 C24 1.481(7) . ?
N5 C36 1.485(6) . ?
N7 C23 1.487(7) . ?
N7 C22 1.500(6) . ?
N7 H7A 0.9100 . ?
N8 C35 1.475(6) . ?
N8 C34 1.500(7) . ?
N8 H8B 0.9100 . ?
N2 C2 1.487(6) . ?
N2 C3 1.501(6) . ?
N2 H2C 0.9100 . ?
N3 C14 1.487(6) . ?
N3 C15 1.503(6) . ?
N3 H3C 0.9100 . ?
N4 C26 1.491(7) . ?
N4 C27 1.499(7) . ?
N4 H4A 0.9100 . ?
C4 C5 1.386(7) . ?
C4 C9 1.392(7) . ?
C4 C3 1.489(7) . ?
N6 C11 1.487(6) . ?
N6 C10 1.510(7) . ?
N6 H6B 0.9100 . ?
C21 C16 1.371(7) . ?
C21 C20 1.385(8) . ?
C21 H21A 0.9300 . ?
C17 C18 1.378(8) . ?
C17 C16 1.393(7) . ?
C17 H17A 0.9300 . ?
C7 C8 1.383(7) . ?
C7 C6 1.408(7) . ?
C7 C10 1.483(7) . ?
C16 C15 1.502(7) . ?
C28 C29 1.385(7) . ?
C28 C33 1.385(8) . ?
C28 C27 1.488(8) . ?
C5 C6 1.375(7) . ?
C5 H5A 0.9300 . ?
C31 C32 1.384(7) . ?
C31 C30 1.390(8) . ?
C31 C34 1.486(8) . ?
C19 C20 1.389(8) . ?
C19 C18 1.391(8) . ?
C19 C22 1.494(7) . ?
C9 C8 1.384(7) . ?
C9 H9A 0.9300 . ?
C33 C32 1.385(8) . ?
C33 H33A 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C18 H18A 0.9300 . ?
C8 H8A 0.9300 . ?
C6 H6A 0.9300 . ?
C20 H20A 0.9300 . ?
C29 C30 1.376(8) . ?
C29 H29A 0.9300 . ?
C24 C23 1.518(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C32 H32A 0.9300 . ?
C30 H30A 0.9300 . ?
C11 C12 1.503(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C25 C26 1.520(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C2 C1 1.504(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 C14 1.520(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C35 C36 1.508(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
Cl1 O2 1.371(6) . ?
Cl1 O1 1.393(6) . ?
Cl1 O3 1.401(7) . ?
Cl1 O4 1.440(8) . ?
Cl3 O12 1.368(7) . ?
Cl3 O10 1.380(5) . ?
Cl3 O11 1.392(7) . ?
Cl3 O9 1.395(5) . ?
N10 C40 1.072(11) . ?
C40 C39 1.515(14) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N9 C38 1.099(10) . ?
C38 C37 1.507(10) . ?
N11 C42 1.113(13) . ?
C42 C41 1.558(15) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 H41A 0.9599 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9597 . ?
O1W H1WA 0.850(10) . ?
O1W H1WB 0.854(10) . ?
O2W H2WA 0.853(10) . ?
O2W H2WB 0.854(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Br1 Zn2 178.97(3) . . ?
N3 Zn1 N4 117.76(16) . . ?
N3 Zn1 N2 118.06(16) . . ?
N4 Zn1 N2 117.83(17) . . ?
N3 Zn1 N1 81.62(15) . . ?
N4 Zn1 N1 81.81(16) . . ?
N2 Zn1 N1 81.27(15) . . ?
N3 Zn1 Br1 98.94(11) . . ?
N4 Zn1 Br1 98.54(12) . . ?
N2 Zn1 Br1 97.83(11) . . ?
N1 Zn1 Br1 179.09(10) . . ?
N6 Zn2 N7 117.68(16) . . ?
N6 Zn2 N8 118.52(16) . . ?
N7 Zn2 N8 117.43(16) . . ?
N6 Zn2 N5 81.16(16) . . ?
N7 Zn2 N5 82.04(16) . . ?
N8 Zn2 N5 81.44(15) . . ?
N6 Zn2 Br1 99.90(12) . . ?
N7 Zn2 Br1 97.56(12) . . ?
N8 Zn2 Br1 97.89(11) . . ?
N5 Zn2 Br1 178.93(11) . . ?
C25 N1 C13 113.8(4) . . ?
C25 N1 C1 112.6(4) . . ?
C13 N1 C1 112.6(4) . . ?
C25 N1 Zn1 105.6(3) . . ?
C13 N1 Zn1 105.7(3) . . ?
C1 N1 Zn1 105.7(3) . . ?
O8 Cl2 O5 113.5(4) . . ?
O8 Cl2 O6 107.1(4) . . ?
O5 Cl2 O6 110.6(5) . . ?
O8 Cl2 O7 110.9(4) . . ?
O5 Cl2 O7 109.3(4) . . ?
O6 Cl2 O7 105.0(4) . . ?
C12 N5 C24 113.2(4) . . ?
C12 N5 C36 113.5(4) . . ?
C24 N5 C36 112.3(4) . . ?
C12 N5 Zn2 105.8(3) . . ?
C24 N5 Zn2 105.5(3) . . ?
C36 N5 Zn2 105.6(3) . . ?
C23 N7 C22 110.8(4) . . ?
C23 N7 Zn2 106.0(3) . . ?
C22 N7 Zn2 120.1(3) . . ?
C23 N7 H7A 106.4 . . ?
C22 N7 H7A 106.4 . . ?
Zn2 N7 H7A 106.4 . . ?
C35 N8 C34 111.1(4) . . ?
C35 N8 Zn2 106.1(3) . . ?
C34 N8 Zn2 121.4(3) . . ?
C35 N8 H8B 105.7 . . ?
C34 N8 H8B 105.7 . . ?
Zn2 N8 H8B 105.7 . . ?
C2 N2 C3 111.0(4) . . ?
C2 N2 Zn1 105.8(3) . . ?
C3 N2 Zn1 121.0(3) . . ?
C2 N2 H2C 106.0 . . ?
C3 N2 H2C 106.0 . . ?
Zn1 N2 H2C 106.0 . . ?
C14 N3 C15 111.4(4) . . ?
C14 N3 Zn1 106.1(3) . . ?
C15 N3 Zn1 121.2(3) . . ?
C14 N3 H3C 105.7 . . ?
C15 N3 H3C 105.7 . . ?
Zn1 N3 H3C 105.7 . . ?
C26 N4 C27 111.4(4) . . ?
C26 N4 Zn1 105.5(3) . . ?
C27 N4 Zn1 120.2(3) . . ?
C26 N4 H4A 106.3 . . ?
C27 N4 H4A 106.3 . . ?
Zn1 N4 H4A 106.3 . . ?
C5 C4 C9 118.5(5) . . ?
C5 C4 C3 120.9(5) . . ?
C9 C4 C3 120.5(5) . . ?
C11 N6 C10 111.2(4) . . ?
C11 N6 Zn2 107.0(3) . . ?
C10 N6 Zn2 119.7(3) . . ?
C11 N6 H6B 106.0 . . ?
C10 N6 H6B 106.0 . . ?
Zn2 N6 H6B 106.0 . . ?
C16 C21 C20 120.9(5) . . ?
C16 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 C10 121.1(5) . . ?
C6 C7 C10 120.3(5) . . ?
C21 C16 C17 118.7(5) . . ?
C21 C16 C15 121.3(5) . . ?
C17 C16 C15 119.8(5) . . ?
C29 C28 C33 118.8(5) . . ?
C29 C28 C27 120.8(5) . . ?
C33 C28 C27 120.3(5) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C32 C31 C30 118.3(5) . . ?
C32 C31 C34 120.6(5) . . ?
C30 C31 C34 121.0(5) . . ?
C20 C19 C18 118.7(5) . . ?
C20 C19 C22 120.1(5) . . ?
C18 C19 C22 121.0(5) . . ?
C8 C9 C4 120.2(5) . . ?
C8 C9 H9A 119.9 . . ?
C4 C9 H9A 119.9 . . ?
C28 C33 C32 120.1(5) . . ?
C28 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C4 C3 N2 109.4(4) . . ?
C4 C3 H3A 109.8 . . ?
N2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
N5 C24 C23 110.6(4) . . ?
N5 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C7 C10 N6 110.6(4) . . ?
C7 C10 H10A 109.5 . . ?
N6 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
N6 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
N6 C11 C12 109.8(4) . . ?
N6 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N6 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N1 C25 C26 110.9(4) . . ?
N1 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C16 C15 N3 109.4(4) . . ?
C16 C15 H15A 109.8 . . ?
N3 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
N3 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N2 C2 C1 109.9(4) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C13 C14 111.2(4) . . ?
N1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N8 C35 C36 110.6(4) . . ?
N8 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N5 C12 C11 111.5(4) . . ?
N5 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N5 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C1 C2 110.7(4) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N5 C36 C35 110.3(4) . . ?
N5 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
N5 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
N3 C14 C13 109.7(4) . . ?
N3 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
N3 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N4 C26 C25 109.9(4) . . ?
N4 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
N4 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C31 C34 N8 111.3(4) . . ?
C31 C34 H34A 109.4 . . ?
N8 C34 H34A 109.4 . . ?
C31 C34 H34B 109.4 . . ?
N8 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C19 C22 N7 110.8(4) . . ?
C19 C22 H22A 109.5 . . ?
N7 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N7 C23 C24 110.5(5) . . ?
N7 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N7 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C28 C27 N4 110.5(4) . . ?
C28 C27 H27A 109.6 . . ?
N4 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
N4 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O2 Cl1 O1 111.2(5) . . ?
O2 Cl1 O3 114.2(5) . . ?
O1 Cl1 O3 111.8(4) . . ?
O2 Cl1 O4 105.5(6) . . ?
O1 Cl1 O4 109.1(5) . . ?
O3 Cl1 O4 104.4(5) . . ?
O12 Cl3 O10 110.0(5) . . ?
O12 Cl3 O11 102.4(6) . . ?
O10 Cl3 O11 110.1(4) . . ?
O12 Cl3 O9 109.8(4) . . ?
O10 Cl3 O9 113.6(4) . . ?
O11 Cl3 O9 110.5(4) . . ?
N10 C40 C39 175.0(12) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N9 C38 C37 178.7(10) . . ?
N11 C42 C41 175.6(13) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.6 . . ?
H41A C41 H41C 109.4 . . ?
H41B C41 H41C 109.5 . . ?
H1WA O1W H1WB 113(10) . . ?
H2WA O2W H2WB 102.4(16) . . ?

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 H1WB O2W 0.854(10) 2.14(5) 2.925 152(10) 1_445
O1W H1WA O4 0.850(10) 2.205(18) 3.053(9) 175(12) .
O2W H2WA O7 0.853(10) 2.24(2) 3.083(8) 172(12) 2_675

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        27.05
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1061810'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H54 Cl Hg2 N8, 0.5(Cl8 Hg2), Cl, 2(H2 O)'
_chemical_formula_sum            'C36 H58 Cl6 Hg3 N8 O2'
_chemical_formula_weight         1449.37
_chemical_melting_point          ?
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'
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'
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'

_symmetry_cell_setting           monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_hall  '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.0947(3)
_cell_length_b                   18.4694(5)
_cell_length_c                   26.2626(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.587(3)
_cell_angle_gamma                90.00
_cell_volume                     4828.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      65.0710
_cell_measurement_theta_min      3.3940
_exptl_absorpt_coefficient_mu    20.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8346
_diffrn_reflns_theta_full        65.31
_diffrn_reflns_theta_max         65.31
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   70.00   1.0000    1.2600
omega____ theta____ kappa____ phi______ frames
    -       40.5673  -57.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega   62.00  169.00   1.0000    5.0450
omega____ theta____ kappa____ phi______ frames
    -       90.2233   15.0000  120.0000 107

#__ type_ start__ end____ width___ exp.time_
  3 omega   75.00  165.00   1.0000    5.0450
omega____ theta____ kappa____ phi______ frames
    -       90.2233   45.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00   59.00   1.0000    5.0450
omega____ theta____ kappa____ phi______ frames
    -       90.2233  -45.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   13.00   60.00   1.0000    5.0450
omega____ theta____ kappa____ phi______ frames
    -       90.2233  -30.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega   15.00   63.00   1.0000    5.0450
omega____ theta____ kappa____ phi______ frames
    -       90.2233  -45.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega   13.00   53.00   1.0000    5.0450
omega____ theta____ kappa____ phi______ frames
    -       90.2233  -30.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
  8 omega    2.00   73.00   1.0000    1.2600
omega____ theta____ kappa____ phi______ frames
    -       40.5673 -126.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
  9 omega -158.00 -116.00   1.0000    5.0450
omega____ theta____ kappa____ phi______ frames
    -      -83.0000 -126.0000   60.0000 42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0667410000
_diffrn_orient_matrix_UB_12      -0.0448462000
_diffrn_orient_matrix_UB_13      -0.0382287000
_diffrn_orient_matrix_UB_21      -0.1396145000
_diffrn_orient_matrix_UB_22      -0.0223565000
_diffrn_orient_matrix_UB_23      -0.0287809000
_diffrn_orient_matrix_UB_31      -0.0018644000
_diffrn_orient_matrix_UB_32      0.0666632000
_diffrn_orient_matrix_UB_33      -0.0353719000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3345
_reflns_number_total             3993
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.498
_refine_diff_density_min         -2.304
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0757P)²+18.2227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1349
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Hg2(0.5) Cl4(0.5) Cl3(0.5) Cl5(0.5) Cl2(0.5)
3.a Free rotating group:
 O1(H1C,H1D)
3.b Ternary CH refined with riding coordinates:
 N4(H4), N3(H3), N2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C7(H7A,H7B), C4(H4A,
 H4B), C6(H6A,H6B), C9(H9A,H9B), C2(H2A,H2B)
3.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C12(H12), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Hg1 Hg 0.65247(3) 0.55157(2) 0.836651(13) 0.02404(17) Uani 1 d . . 1 . . .
Hg2 Hg 1.10104(9) 0.73937(4) 1.01532(3) 0.0308(2) Uani 0.50 d . . 1 . . .
Cl1 Cl 0.5000 0.54913(18) 0.7500 0.0302(7) Uani 1 d . . 2 S T P
Cl6 Cl 1.0000 0.6945(2) 0.7500 0.0400(8) Uani 1 d . . 2 S T P
Cl4 Cl 0.8993(5) 0.6973(3) 1.0474(2) 0.0423(12) Uani 0.50 d . . 1 . . .
Cl3 Cl 1.0222(6) 0.8163(3) 0.93804(18) 0.0429(13) Uani 0.50 d . . 1 . . .
Cl5 Cl 1.2459(5) 0.6411(3) 0.9902(2) 0.0389(12) Uani 0.50 d . . 1 . . .
Cl2 Cl 1.2403(5) 0.8174(3) 1.0804(2) 0.0402(12) Uani 0.50 d . . 1 . . .
N1 N 0.8060(8) 0.5503(4) 0.9201(3) 0.0287(19) Uani 1 d . . 1 . . .
N4 N 0.7636(7) 0.4394(4) 0.8367(3) 0.0223(16) Uani 1 d . . 1 . . .
H4 H 0.6997 0.4056 0.8256 0.027 Uiso 1 calc . . 1 R . .
N3 N 0.7952(8) 0.6494(4) 0.8302(3) 0.033(2) Uani 1 d . . 1 . . .
H3 H 0.8233 0.6456 0.7992 0.040 Uiso 1 calc . . 1 R . .
N2 N 0.5105(8) 0.5686(4) 0.8979(3) 0.0249(17) Uani 1 d . . 1 . . .
H2 H 0.4580 0.6075 0.8869 0.030 Uiso 1 calc . . 1 R . .
C14 C 0.7979(9) 0.4524(5) 0.7469(4) 0.028(2) Uani 1 d . . 1 . . .
O1 O 0.6339(11) 0.2977(5) 0.8385(4) 0.066(3) Uani 1 d . . 1 . . .
H1C H 0.5917 0.2771 0.8117 0.098 Uiso 1 d . . 1 G . .
H1D H 0.5959 0.2881 0.8642 0.098 Uiso 1 d . . 1 G . .
C13 C 0.8627(10) 0.4358(6) 0.8020(4) 0.030(2) Uani 1 d . . 1 . . .
H13A H 0.9022 0.3878 0.8036 0.035 Uiso 1 calc . . 1 R . .
H13B H 0.9340 0.4704 0.8131 0.035 Uiso 1 calc . . 1 R . .
C8 C 0.3367(9) 0.4871(5) 0.8521(3) 0.027(2) Uani 1 d . . 1 . . .
C3 C 0.8799(11) 0.6179(6) 0.9221(4) 0.040(3) Uani 1 d . . 1 . . .
H3A H 0.9623 0.6131 0.9468 0.048 Uiso 1 calc . . 1 R . .
H3B H 0.8267 0.6559 0.9342 0.048 Uiso 1 calc . . 1 R . .
C5 C 0.8949(10) 0.4867(6) 0.9198(4) 0.033(2) Uani 1 d . . 1 . . .
H5A H 0.9298 0.4726 0.9551 0.039 Uiso 1 calc . . 1 R . .
H5B H 0.9704 0.4995 0.9031 0.039 Uiso 1 calc . . 1 R . .
C18 C 0.7573(10) 0.5338(6) 0.6744(4) 0.031(2) Uani 1 d . . 1 . . .
H18 H 0.7772 0.5769 0.6590 0.037 Uiso 1 calc . . 1 R . .
C1 C 0.7214(11) 0.5452(6) 0.9595(3) 0.032(2) Uani 1 d . . 1 . . .
H1A H 0.7722 0.5609 0.9923 0.039 Uiso 1 calc . . 1 R . .
H1B H 0.6962 0.4950 0.9631 0.039 Uiso 1 calc . . 1 R . .
C7 C 0.4176(9) 0.5086(5) 0.9037(4) 0.026(2) Uani 1 d . . 1 . . .
H7A H 0.3571 0.5234 0.9268 0.032 Uiso 1 calc . . 1 R . .
H7B H 0.4686 0.4672 0.9189 0.032 Uiso 1 calc . . 1 R . .
C17 C 0.8224(10) 0.5174(6) 0.7238(4) 0.031(2) Uani 1 d . . 1 . . .
H17 H 0.8831 0.5502 0.7416 0.037 Uiso 1 calc . . 1 R . .
C16 C 0.6387(10) 0.4218(5) 0.6715(4) 0.031(2) Uani 1 d . . 1 . . .
H16 H 0.5757 0.3896 0.6543 0.037 Uiso 1 calc . . 1 R . .
C15 C 0.7058(10) 0.4045(6) 0.7193(4) 0.031(2) Uani 1 d . . 1 . . .
H15 H 0.6900 0.3601 0.7338 0.037 Uiso 1 calc . . 1 R . .
C4 C 0.9142(11) 0.6396(6) 0.8704(4) 0.039(3) Uani 1 d . . 1 . . .
H4A H 0.9647 0.6845 0.8744 0.046 Uiso 1 calc . . 1 R . .
H4B H 0.9714 0.6027 0.8591 0.046 Uiso 1 calc . . 1 R . .
C6 C 0.8184(11) 0.4219(5) 0.8910(4) 0.031(2) Uani 1 d . . 1 . . .
H6A H 0.8791 0.3810 0.8919 0.037 Uiso 1 calc . . 1 R . .
H6B H 0.7454 0.4079 0.9087 0.037 Uiso 1 calc . . 1 R . .
C12 C 0.4830(14) 0.7302(6) 0.8010(5) 0.047(3) Uani 1 d . . 1 . . .
H12 H 0.4698 0.7317 0.8352 0.057 Uiso 1 calc . . 1 R . .
C11 C 0.6261(14) 0.7296(6) 0.7387(5) 0.054(4) Uani 1 d . . 1 . . .
H11 H 0.7124 0.7300 0.7306 0.065 Uiso 1 calc . . 1 R . .
C10 C 0.6107(15) 0.7285(5) 0.7896(5) 0.051(4) Uani 1 d . . 1 . . .
C9 C 0.7320(14) 0.7221(6) 0.8319(5) 0.051(3) Uani 1 d . . 1 . . .
H9A H 0.7968 0.7593 0.8274 0.061 Uiso 1 calc . . 1 R . .
H9B H 0.7047 0.7292 0.8652 0.061 Uiso 1 calc . . 1 R . .
C2 C 0.5951(11) 0.5908(6) 0.9470(4) 0.038(3) Uani 1 d . . 1 . . .
H2A H 0.5434 0.5865 0.9748 0.046 Uiso 1 calc . . 1 R . .
H2B H 0.6202 0.6413 0.9445 0.046 Uiso 1 calc . . 1 R . .


_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 Cl1 2.5265(3) . ?
Hg1 N1 2.464(8) . ?
Hg1 N4 2.356(7) . ?
Hg1 N3 2.334(8) . ?
Hg1 N2 2.347(8) . ?
Hg2 Hg2 3.2637(18) 7_767 ?
Hg2 Cl4 2.456(6) . ?
Hg2 Cl3 2.497(5) . ?
Hg2 Cl5 2.487(5) . ?
Hg2 Cl5 2.712(6) 7_767 ?
Hg2 Cl2 2.484(5) . ?
Cl1 Hg1 2.5265(3) 2_656 ?
Cl5 Hg2 2.712(6) 7_767 ?
Cl5 Cl2 2.033(8) 7_767 ?
Cl2 Cl5 2.033(8) 7_767 ?
N1 C3 1.450(14) . ?
N1 C5 1.480(14) . ?
N1 C1 1.451(13) . ?
N4 C13 1.464(12) . ?
N4 C6 1.476(12) . ?
N3 C4 1.472(13) . ?
N3 C9 1.490(16) . ?
N2 C7 1.475(13) . ?
N2 C2 1.480(12) . ?
C14 C13 1.517(13) . ?
C14 C17 1.385(14) . ?
C14 C15 1.395(14) . ?
C8 C18 1.383(14) 2_656 ?
C8 C7 1.513(13) . ?
C8 C16 1.398(15) 2_656 ?
C3 C4 1.510(16) . ?
C5 C6 1.551(15) . ?
C18 C8 1.383(14) 2_656 ?
C18 C17 1.386(14) . ?
C1 C2 1.518(15) . ?
C16 C8 1.398(15) 2_656 ?
C16 C15 1.362(14) . ?
C12 C11 1.384(15) 2_656 ?
C12 C10 1.37(2) . ?
C11 C12 1.384(15) 2_656 ?
C11 C10 1.37(2) . ?
C10 C9 1.514(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Hg1 Cl1 177.9(2) . . ?
N4 Hg1 Cl1 101.75(19) . . ?
N4 Hg1 N1 76.2(3) . . ?
N3 Hg1 Cl1 103.9(2) . . ?
N3 Hg1 N1 76.5(3) . . ?
N3 Hg1 N4 112.4(3) . . ?
N3 Hg1 N2 113.6(3) . . ?
N2 Hg1 Cl1 105.66(19) . . ?
N2 Hg1 N1 75.9(3) . . ?
N2 Hg1 N4 117.5(3) . . ?
Cl4 Hg2 Hg2 166.74(14) . 7_767 ?
Cl4 Hg2 Cl3 106.8(2) . . ?
Cl4 Hg2 Cl5 114.68(18) . . ?
Cl4 Hg2 Cl5 142.04(16) . 7_767 ?
Cl4 Hg2 Cl2 110.76(18) . . ?
Cl3 Hg2 Hg2 85.02(15) . 7_767 ?
Cl3 Hg2 Cl5 66.44(18) . 7_767 ?
Cl5 Hg2 Hg2 54.27(13) . 7_767 ?
Cl5 Hg2 Hg2 48.10(10) 7_767 7_767 ?
Cl5 Hg2 Cl3 108.78(17) . . ?
Cl5 Hg2 Cl5 102.37(15) . 7_767 ?
Cl2 Hg2 Hg2 70.15(13) . 7_767 ?
Cl2 Hg2 Cl3 107.23(19) . . ?
Cl2 Hg2 Cl5 108.35(18) . . ?
Cl2 Hg2 Cl5 45.79(18) . 7_767 ?
Hg1 Cl1 Hg1 177.96(15) . 2_656 ?
Hg2 Cl5 Hg2 77.63(15) . 7_767 ?
Cl2 Cl5 Hg2 61.2(2) 7_767 7_767 ?
Cl2 Cl5 Hg2 95.7(2) 7_767 . ?
Cl5 Cl2 Hg2 73.0(2) 7_767 . ?
C3 N1 Hg1 105.5(6) . . ?
C3 N1 C5 112.0(9) . . ?
C3 N1 C1 113.0(9) . . ?
C5 N1 Hg1 107.1(5) . . ?
C1 N1 Hg1 106.1(6) . . ?
C1 N1 C5 112.4(8) . . ?
C13 N4 Hg1 114.4(6) . . ?
C13 N4 C6 114.0(8) . . ?
C6 N4 Hg1 107.2(6) . . ?
C4 N3 Hg1 107.0(6) . . ?
C4 N3 C9 113.1(8) . . ?
C9 N3 Hg1 115.0(7) . . ?
C7 N2 Hg1 116.2(6) . . ?
C7 N2 C2 113.8(8) . . ?
C2 N2 Hg1 107.7(6) . . ?
C17 C14 C13 120.8(9) . . ?
C17 C14 C15 118.3(9) . . ?
C15 C14 C13 120.8(9) . . ?
N4 C13 C14 110.8(8) . . ?
C18 C8 C7 120.7(9) 2_656 . ?
C18 C8 C16 118.2(9) 2_656 2_656 ?
C16 C8 C7 121.0(9) 2_656 . ?
N1 C3 C4 113.0(9) . . ?
N1 C5 C6 111.3(8) . . ?
C8 C18 C17 121.0(9) 2_656 . ?
N1 C1 C2 112.4(8) . . ?
N2 C7 C8 111.3(7) . . ?
C14 C17 C18 120.5(10) . . ?
C15 C16 C8 120.9(9) . 2_656 ?
C16 C15 C14 121.1(10) . . ?
N3 C4 C3 113.2(9) . . ?
N4 C6 C5 112.2(8) . . ?
C10 C12 C11 119.7(13) . 2_656 ?
C10 C11 C12 121.9(14) . 2_656 ?
C12 C10 C11 118.4(11) . . ?
C12 C10 C9 121.1(12) . . ?
C11 C10 C9 120.4(14) . . ?
N3 C9 C10 110.3(9) . . ?
N2 C2 C1 112.2(8) . . ?

_olex2_date_sample_data_collection 1427191871.14
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1061811'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT430_10                  
;
PROBLEM: Short Inter D...A Contact  O1W    ..  O2W     ..       2.52 Ang. 
RESPONSE: The H atoms of lattice water molecules are not added. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C36 H54 Br Hg2 N8), (Br4 Hg), (Br), 1.25(H2 O)'
_chemical_formula_sum            'C36 H56.50 Br6 Hg3 N8 O1.25'
_chemical_formula_weight         1702.62

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'
Br Br -0.6763 1.2805 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_hall  '-P 2yn'

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                   9.6410(2)
_cell_length_b                   33.6643(7)
_cell_length_c                   14.2372(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.897(2)
_cell_angle_gamma                90.00
_cell_volume                     4614.88(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3154
_exptl_absorpt_coefficient_mu    23.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17760
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         65.25
_reflns_number_total             7554
_reflns_number_gt                6161
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7554
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Br1 Br 0.30573(10) 0.12445(3) 0.60716(5) 0.0270(2) Uani 1 1 d . . .
Br2 Br 0.54708(10) 0.27201(3) 0.52011(6) 0.0279(2) Uani 1 1 d . . .
Br3 Br 0.48015(12) 0.39020(4) 0.44712(10) 0.0540(3) Uani 1 1 d . . .
Br4 Br 0.19913(11) 0.33640(4) 0.63628(6) 0.0367(3) Uani 1 1 d . . .
Br5 Br 0.19236(10) 0.31075(3) 0.34513(6) 0.0312(2) Uani 1 1 d . . .
Br6 Br 0.00201(12) 0.46837(4) 0.75062(7) 0.0432(3) Uani 1 1 d . . .
C1 C 0.3709(10) 0.1041(3) 1.0086(5) 0.027(2) Uani 1 1 d . . .
H1A H 0.4204 0.1024 1.0695 0.032 Uiso 1 1 calc R . .
H1B H 0.2753 0.0964 1.0169 0.032 Uiso 1 1 calc R . .
C2 C 0.3733(10) 0.1468(3) 0.9751(5) 0.026(2) Uani 1 1 d . . .
H2A H 0.3314 0.1637 1.0211 0.031 Uiso 1 1 calc R . .
H2B H 0.4688 0.1553 0.9701 0.031 Uiso 1 1 calc R . .
C3 C 0.3760(10) 0.0357(3) 0.9529(6) 0.026(2) Uani 1 1 d . . .
H3A H 0.3647 0.0298 1.0188 0.031 Uiso 1 1 calc R . .
H3B H 0.4420 0.0169 0.9294 0.031 Uiso 1 1 calc R . .
C4 C 0.2385(10) 0.0306(3) 0.8994(6) 0.026(2) Uani 1 1 d . . .
H4A H 0.2059 0.0036 0.9076 0.032 Uiso 1 1 calc R . .
H4B H 0.1711 0.0484 0.9251 0.032 Uiso 1 1 calc R . .
C5 C 0.5843(10) 0.0772(3) 0.9534(6) 0.030(2) Uani 1 1 d . . .
H5A H 0.6164 0.0611 1.0066 0.036 Uiso 1 1 calc R . .
H5B H 0.6144 0.1043 0.9654 0.036 Uiso 1 1 calc R . .
C6 C 0.6495(9) 0.0622(3) 0.8661(6) 0.028(2) Uani 1 1 d . . .
H6A H 0.7497 0.0618 0.8769 0.034 Uiso 1 1 calc R . .
H6B H 0.6190 0.0351 0.8538 0.034 Uiso 1 1 calc R . .
C7 C 0.0457(9) 0.1964(3) 0.2793(5) 0.026(2) Uani 1 1 d . . .
H7A H -0.0028 0.1985 0.2182 0.032 Uiso 1 1 calc R . .
H7B H 0.0754 0.2228 0.2985 0.032 Uiso 1 1 calc R . .
C8 C -0.0544(10) 0.1802(3) 0.3502(6) 0.027(2) Uani 1 1 d . . .
H8A H -0.1355 0.1972 0.3509 0.033 Uiso 1 1 calc R . .
H8B H -0.0850 0.1539 0.3311 0.033 Uiso 1 1 calc R . .
C9 C 0.1357(11) 0.1360(3) 0.2109(6) 0.031(2) Uani 1 1 d . . .
H9A H 0.1423 0.1434 0.1455 0.037 Uiso 1 1 calc R . .
H9B H 0.0411 0.1275 0.2197 0.037 Uiso 1 1 calc R . .
C10 C 0.2341(12) 0.1016(3) 0.2335(6) 0.036(2) Uani 1 1 d . . .
H10A H 0.2105 0.0795 0.1919 0.043 Uiso 1 1 calc R . .
H10B H 0.3283 0.1097 0.2221 0.043 Uiso 1 1 calc R . .
C11 C 0.2884(10) 0.1930(3) 0.2400(6) 0.030(2) Uani 1 1 d . . .
H11A H 0.2582 0.2120 0.1920 0.036 Uiso 1 1 calc R . .
H11B H 0.3517 0.1745 0.2123 0.036 Uiso 1 1 calc R . .
C12 C 0.3640(10) 0.2148(3) 0.3206(6) 0.029(2) Uani 1 1 d . . .
H12A H 0.4406 0.2296 0.2963 0.035 Uiso 1 1 calc R . .
H12B H 0.3009 0.2337 0.3472 0.035 Uiso 1 1 calc R . .
C13 C 0.3073(10) 0.1945(3) 0.8523(6) 0.027(2) Uani 1 1 d . . .
H13A H 0.2733 0.2114 0.9013 0.032 Uiso 1 1 calc R . .
H13B H 0.4041 0.2011 0.8449 0.032 Uiso 1 1 calc R . .
C14 C 0.2263(10) 0.2028(3) 0.7621(5) 0.0234(19) Uani 1 1 d . . .
C15 C 0.2899(10) 0.2202(3) 0.6884(6) 0.030(2) Uani 1 1 d . . .
H15 H 0.3827 0.2276 0.6954 0.036 Uiso 1 1 calc R . .
C16 C 0.2160(10) 0.2267(3) 0.6031(6) 0.027(2) Uani 1 1 d . . .
H16 H 0.2599 0.2388 0.5539 0.032 Uiso 1 1 calc R . .
C17 C 0.0809(10) 0.2156(3) 0.5908(6) 0.027(2) Uani 1 1 d . . .
C18 C 0.0140(10) 0.1993(3) 0.6654(6) 0.029(2) Uani 1 1 d . . .
H18 H -0.0793 0.1924 0.6580 0.035 Uiso 1 1 calc R . .
C19 C 0.0846(10) 0.1934(3) 0.7501(6) 0.029(2) Uani 1 1 d . . .
H19 H 0.0382 0.1831 0.8003 0.035 Uiso 1 1 calc R . .
C20 C 0.0082(10) 0.2178(3) 0.4939(6) 0.028(2) Uani 1 1 d . . .
H20A H -0.0877 0.2257 0.4998 0.034 Uiso 1 1 calc R . .
H20B H 0.0531 0.2377 0.4565 0.034 Uiso 1 1 calc R . .
C21 C 0.1100(10) 0.0335(3) 0.7503(6) 0.032(2) Uani 1 1 d . . .
H21A H 0.0467 0.0527 0.7755 0.039 Uiso 1 1 calc R . .
H21B H 0.0759 0.0072 0.7648 0.039 Uiso 1 1 calc R . .
C22 C 0.1083(11) 0.0384(3) 0.6431(6) 0.034(2) Uani 1 1 d . . .
C23 C 0.0141(10) 0.0643(4) 0.5989(7) 0.037(2) Uani 1 1 d . . .
H23 H -0.0473 0.0784 0.6347 0.044 Uiso 1 1 calc R . .
C24 C 0.0102(11) 0.0696(4) 0.5016(7) 0.039(3) Uani 1 1 d . . .
H24 H -0.0562 0.0861 0.4723 0.047 Uiso 1 1 calc R . .
C25 C 0.1060(12) 0.0501(3) 0.4491(7) 0.039(3) Uani 1 1 d . . .
C26 C 0.1994(13) 0.0244(3) 0.4931(6) 0.039(3) Uani 1 1 d . . .
H26 H 0.2640 0.0114 0.4579 0.047 Uiso 1 1 calc R . .
C27 C 0.1987(13) 0.0175(3) 0.5911(7) 0.041(3) Uani 1 1 d . . .
H27 H 0.2589 -0.0010 0.6197 0.050 Uiso 1 1 calc R . .
C28 C 0.1147(12) 0.0589(4) 0.3447(6) 0.040(3) Uani 1 1 d . . .
H28A H 0.1339 0.0347 0.3108 0.048 Uiso 1 1 calc R . .
H28B H 0.0271 0.0697 0.3197 0.048 Uiso 1 1 calc R . .
C29 C 0.6703(11) 0.0689(3) 0.6991(6) 0.036(2) Uani 1 1 d . . .
H29A H 0.6229 0.0439 0.6860 0.043 Uiso 1 1 calc R . .
H29B H 0.7678 0.0630 0.7123 0.043 Uiso 1 1 calc R . .
C30 C 0.6564(10) 0.0948(3) 0.6121(6) 0.031(2) Uani 1 1 d . . .
C31 C 0.6836(10) 0.1351(3) 0.6159(6) 0.030(2) Uani 1 1 d . . .
H31 H 0.7200 0.1461 0.6718 0.036 Uiso 1 1 calc R . .
C32 C 0.6581(10) 0.1596(3) 0.5383(6) 0.030(2) Uani 1 1 d . . .
H32 H 0.6770 0.1867 0.5423 0.036 Uiso 1 1 calc R . .
C33 C 0.6032(9) 0.1429(4) 0.4538(6) 0.031(2) Uani 1 1 d . . .
C34 C 0.5880(12) 0.1024(4) 0.4486(6) 0.041(3) Uani 1 1 d . . .
H34 H 0.5633 0.0908 0.3909 0.049 Uiso 1 1 calc R . .
C35 C 0.6083(11) 0.0786(4) 0.5265(7) 0.039(3) Uani 1 1 d . . .
H35 H 0.5899 0.0516 0.5220 0.047 Uiso 1 1 calc R . .
C36 C 0.5543(10) 0.1699(4) 0.3740(6) 0.036(3) Uani 1 1 d . . .
H36A H 0.6221 0.1908 0.3659 0.044 Uiso 1 1 calc R . .
H36B H 0.5445 0.1549 0.3159 0.044 Uiso 1 1 calc R . .
Hg1 Hg 0.36886(4) 0.099734(12) 0.78283(2) 0.02402(11) Uani 1 1 d . . .
Hg2 Hg 0.23314(4) 0.145035(12) 0.42960(2) 0.02504(11) Uani 1 1 d . . .
Hg3 Hg 0.35231(4) 0.325279(13) 0.49615(2) 0.03016(11) Uani 1 1 d . . .
N1 N 0.4324(7) 0.0760(2) 0.9449(4) 0.0216(16) Uani 1 1 d . . .
N2 N 0.2973(8) 0.1517(2) 0.8827(4) 0.0245(17) Uani 1 1 d . . .
H2 H 0.2061 0.1472 0.8926 0.029 Uiso 1 1 calc R . .
N3 N 0.2480(8) 0.0388(3) 0.7973(5) 0.0275(17) Uani 1 1 d . . .
H3 H 0.3033 0.0196 0.7743 0.033 Uiso 1 1 calc R . .
N4 N 0.6138(7) 0.0867(2) 0.7832(5) 0.0244(16) Uani 1 1 d . . .
H4 H 0.6576 0.1104 0.7925 0.029 Uiso 1 1 calc R . .
N5 N 0.1675(7) 0.1712(2) 0.2714(4) 0.0212(16) Uani 1 1 d . . .
N6 N 0.0129(8) 0.1783(3) 0.4457(4) 0.0250(17) Uani 1 1 d . . .
H6 H -0.0398 0.1616 0.4792 0.030 Uiso 1 1 calc R . .
N7 N 0.2276(9) 0.0881(3) 0.3332(5) 0.0300(18) Uani 1 1 d . . .
H7 H 0.3084 0.0749 0.3470 0.036 Uiso 1 1 calc R . .
N8 N 0.4184(8) 0.1877(3) 0.3959(5) 0.0283(18) Uani 1 1 d . . .
H8 H 0.4347 0.2030 0.4480 0.034 Uiso 1 1 calc R . .
O1W O 0.8063(12) 0.0739(5) 0.2227(11) 0.121(5) Uani 1 1 d . . .
O2W O 0.981(7) 0.0509(14) 0.109(4) 0.12(2) Uani 0.25 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Hg1 2.6767(9) . ?
Br1 Hg2 2.6798(8) . ?
Br2 Hg3 2.6065(11) . ?
Br3 Hg3 2.6210(13) . ?
Br4 Hg3 2.5690(10) . ?
Br5 Hg3 2.6277(9) . ?
C1 N1 1.458(12) . ?
C1 C2 1.516(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.483(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.468(12) . ?
C3 C4 1.505(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.488(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.464(12) . ?
C5 C6 1.507(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.466(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N5 1.458(12) . ?
C7 C8 1.531(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N6 1.477(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N5 1.487(12) . ?
C9 C10 1.521(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N7 1.494(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N5 1.466(12) . ?
C11 C12 1.517(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N8 1.483(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.496(12) . ?
C13 N2 1.507(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.372(13) . ?
C14 C19 1.404(13) . ?
C15 C16 1.394(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(13) . ?
C17 C20 1.518(12) . ?
C18 C19 1.368(13) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N6 1.497(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N3 1.470(12) . ?
C21 C22 1.533(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.367(16) . ?
C22 C23 1.388(15) . ?
C23 C24 1.395(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(15) . ?
C25 C28 1.522(14) . ?
C26 C27 1.414(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N7 1.482(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N4 1.469(12) . ?
C29 C30 1.517(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.380(15) . ?
C30 C35 1.393(14) . ?
C31 C32 1.391(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.408(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(17) . ?
C33 C36 1.513(14) . ?
C34 C35 1.373(16) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 N8 1.488(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
Hg1 N3 2.373(9) . ?
Hg1 N2 2.378(8) . ?
Hg1 N4 2.402(7) . ?
Hg1 N1 2.489(6) . ?
Hg2 N7 2.355(8) . ?
Hg2 N8 2.360(8) . ?
Hg2 N6 2.423(7) . ?
Hg2 N5 2.471(6) . ?
N2 H2 0.9100 . ?
N3 H3 0.9100 . ?
N4 H4 0.9100 . ?
N6 H6 0.9100 . ?
N7 H7 0.9100 . ?
N8 H8 0.9100 . ?

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
Hg1 Br1 Hg2 176.41(5) . . ?
N1 C1 C2 114.0(7) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 C1 111.7(8) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 112.7(7) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 112.2(8) . . ?
N3 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C6 112.3(7) . . ?
N1 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 C5 112.6(8) . . ?
N4 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N5 C7 C8 112.4(8) . . ?
N5 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N5 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N6 C8 C7 111.1(7) . . ?
N6 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N6 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N5 C9 C10 112.1(7) . . ?
N5 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N5 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N7 C10 C9 112.1(8) . . ?
N7 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N7 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N5 C11 C12 111.8(7) . . ?
N5 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N5 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N8 C12 C11 112.8(9) . . ?
N8 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N8 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 N2 112.8(7) . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
N2 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C19 118.2(8) . . ?
C15 C14 C13 120.2(8) . . ?
C19 C14 C13 121.6(8) . . ?
C14 C15 C16 120.3(9) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.8(8) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.5(8) . . ?
C16 C17 C20 120.0(8) . . ?
C18 C17 C20 120.4(8) . . ?
C19 C18 C17 120.2(9) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 120.8(8) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
N6 C20 C17 110.5(8) . . ?
N6 C20 H20A 109.6 . . ?
C17 C20 H20A 109.6 . . ?
N6 C20 H20B 109.6 . . ?
C17 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N3 C21 C22 113.8(8) . . ?
N3 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C27 C22 C23 120.0(9) . . ?
C27 C22 C21 120.6(9) . . ?
C23 C22 C21 119.5(10) . . ?
C22 C23 C24 120.9(10) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.5(10) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 119.4(9) . . ?
C26 C25 C28 120.1(11) . . ?
C24 C25 C28 120.4(10) . . ?
C25 C26 C27 121.2(11) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 118.9(10) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
N7 C28 C25 108.4(7) . . ?
N7 C28 H28A 110.0 . . ?
C25 C28 H28A 110.0 . . ?
N7 C28 H28B 110.0 . . ?
C25 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
N4 C29 C30 114.2(8) . . ?
N4 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
N4 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C35 118.2(9) . . ?
C31 C30 C29 121.6(8) . . ?
C35 C30 C29 120.0(10) . . ?
C30 C31 C32 121.7(9) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 119.0(10) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 118.6(9) . . ?
C34 C33 C36 122.0(9) . . ?
C32 C33 C36 119.3(10) . . ?
C33 C34 C35 121.6(9) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C30 120.4(11) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
N8 C36 C33 109.2(7) . . ?
N8 C36 H36A 109.8 . . ?
C33 C36 H36A 109.8 . . ?
N8 C36 H36B 109.8 . . ?
C33 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
N3 Hg1 N2 115.2(3) . . ?
N3 Hg1 N4 109.2(3) . . ?
N2 Hg1 N4 116.6(3) . . ?
N3 Hg1 N1 75.0(2) . . ?
N2 Hg1 N1 75.4(2) . . ?
N4 Hg1 N1 75.1(2) . . ?
N3 Hg1 Br1 105.08(16) . . ?
N2 Hg1 Br1 105.70(17) . . ?
N4 Hg1 Br1 103.66(16) . . ?
N1 Hg1 Br1 178.69(17) . . ?
N7 Hg2 N8 111.8(3) . . ?
N7 Hg2 N6 115.9(3) . . ?
N8 Hg2 N6 114.4(3) . . ?
N7 Hg2 N5 76.2(3) . . ?
N8 Hg2 N5 76.1(2) . . ?
N6 Hg2 N5 74.7(2) . . ?
N7 Hg2 Br1 109.68(18) . . ?
N8 Hg2 Br1 100.65(16) . . ?
N6 Hg2 Br1 102.64(16) . . ?
N5 Hg2 Br1 174.11(18) . . ?
Br4 Hg3 Br2 115.93(3) . . ?
Br4 Hg3 Br3 112.44(4) . . ?
Br2 Hg3 Br3 105.26(4) . . ?
Br4 Hg3 Br5 109.02(3) . . ?
Br2 Hg3 Br5 111.60(3) . . ?
Br3 Hg3 Br5 101.64(4) . . ?
C1 N1 C5 111.6(7) . . ?
C1 N1 C3 112.8(7) . . ?
C5 N1 C3 113.0(8) . . ?
C1 N1 Hg1 106.3(5) . . ?
C5 N1 Hg1 105.4(5) . . ?
C3 N1 Hg1 107.1(5) . . ?
C2 N2 C13 108.9(7) . . ?
C2 N2 Hg1 107.7(6) . . ?
C13 N2 Hg1 120.4(5) . . ?
C2 N2 H2 106.3 . . ?
C13 N2 H2 106.3 . . ?
Hg1 N2 H2 106.3 . . ?
C21 N3 C4 108.9(7) . . ?
C21 N3 Hg1 120.2(6) . . ?
C4 N3 Hg1 107.5(6) . . ?
C21 N3 H3 106.5 . . ?
C4 N3 H3 106.5 . . ?
Hg1 N3 H3 106.5 . . ?
C6 N4 C29 110.2(7) . . ?
C6 N4 Hg1 107.2(5) . . ?
C29 N4 Hg1 118.5(6) . . ?
C6 N4 H4 106.8 . . ?
C29 N4 H4 106.8 . . ?
Hg1 N4 H4 106.8 . . ?
C7 N5 C11 112.9(8) . . ?
C7 N5 C9 111.4(7) . . ?
C11 N5 C9 111.5(7) . . ?
C7 N5 Hg2 107.9(5) . . ?
C11 N5 Hg2 106.6(5) . . ?
C9 N5 Hg2 106.2(5) . . ?
C8 N6 C20 111.2(7) . . ?
C8 N6 Hg2 106.2(5) . . ?
C20 N6 Hg2 120.1(6) . . ?
C8 N6 H6 106.2 . . ?
C20 N6 H6 106.2 . . ?
Hg2 N6 H6 106.2 . . ?
C28 N7 C10 111.9(7) . . ?
C28 N7 Hg2 118.0(6) . . ?
C10 N7 Hg2 107.9(6) . . ?
C28 N7 H7 106.1 . . ?
C10 N7 H7 106.1 . . ?
Hg2 N7 H7 106.1 . . ?
C12 N8 C36 112.3(7) . . ?
C12 N8 Hg2 106.1(5) . . ?
C36 N8 Hg2 118.8(7) . . ?
C12 N8 H8 106.3 . . ?
C36 N8 H8 106.3 . . ?
Hg2 N8 H8 106.3 . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        65.25
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         2.707
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.210
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1061812'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H54 Hg2 I N8, 3(N O3), 6(H2 O)'
_chemical_formula_sum            'C36 H66 Hg2 I N11 O15'
_chemical_formula_weight         1421.08

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'
I I -0.3257 6.8362 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_hall  'P 2c -2n'

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

_cell_length_a                   17.4241(3)
_cell_length_b                   10.4127(3)
_cell_length_c                   26.4970(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4807.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    6573
_cell_measurement_theta_min      3.0315
_cell_measurement_theta_max      65.1552

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768
_exptl_absorpt_coefficient_mu    16.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11256
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         65.32
_reflns_number_total             5954
_reflns_number_gt                5648
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         5954
_refine_ls_number_parameters     602
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4353(6) 0.4859(11) 0.0559(4) 0.026(2) Uani 1 1 d . . .
H1A H 0.4694 0.5182 0.0289 0.031 Uiso 1 1 calc R . .
H1B H 0.4138 0.4026 0.0446 0.031 Uiso 1 1 calc R . .
C2 C 0.4827(6) 0.4645(11) 0.1041(5) 0.030(3) Uani 1 1 d . . .
H2A H 0.5236 0.4010 0.0972 0.036 Uiso 1 1 calc R . .
H2B H 0.5075 0.5462 0.1140 0.036 Uiso 1 1 calc R . .
C3 C 0.4005(7) 0.7096(11) 0.0599(5) 0.031(3) Uani 1 1 d . . .
H3A H 0.4054 0.7344 0.0240 0.038 Uiso 1 1 calc R . .
H3B H 0.4519 0.7159 0.0757 0.038 Uiso 1 1 calc R . .
C4 C 0.3457(7) 0.8017(12) 0.0864(5) 0.035(3) Uani 1 1 d . . .
H4A H 0.3628 0.8912 0.0807 0.042 Uiso 1 1 calc R . .
H4B H 0.2936 0.7923 0.0719 0.042 Uiso 1 1 calc R . .
C5 C 0.3062(6) 0.5494(12) 0.0311(5) 0.031(3) Uani 1 1 d . . .
H5A H 0.3241 0.5332 -0.0037 0.037 Uiso 1 1 calc R . .
H5B H 0.2727 0.6263 0.0303 0.037 Uiso 1 1 calc R . .
C6 C 0.2603(6) 0.4374(11) 0.0485(4) 0.024(2) Uani 1 1 d . . .
H6A H 0.2177 0.4222 0.0245 0.028 Uiso 1 1 calc R . .
H6B H 0.2932 0.3599 0.0487 0.028 Uiso 1 1 calc R . .
C7 C 0.1923(7) 0.4659(11) 0.4625(4) 0.026(3) Uani 1 1 d . . .
H7A H 0.1610 0.4396 0.4919 0.032 Uiso 1 1 calc R . .
H7B H 0.2359 0.5175 0.4753 0.032 Uiso 1 1 calc R . .
C8 C 0.2240(6) 0.3457(12) 0.4371(4) 0.029(2) Uani 1 1 d . . .
H8A H 0.2540 0.2949 0.4617 0.034 Uiso 1 1 calc R . .
H8B H 0.1811 0.2917 0.4248 0.034 Uiso 1 1 calc R . .
C9 C 0.1434(6) 0.6832(11) 0.4461(4) 0.030(3) Uani 1 1 d . . .
H9A H 0.1320 0.6854 0.4827 0.036 Uiso 1 1 calc R . .
H9B H 0.1015 0.7291 0.4284 0.036 Uiso 1 1 calc R . .
C10 C 0.2176(6) 0.7523(12) 0.4367(5) 0.031(3) Uani 1 1 d . . .
H10A H 0.2108 0.8438 0.4459 0.037 Uiso 1 1 calc R . .
H10B H 0.2572 0.7161 0.4594 0.037 Uiso 1 1 calc R . .
C11 C 0.0680(6) 0.4936(13) 0.4225(5) 0.031(3) Uani 1 1 d . . .
H11A H 0.0362 0.5140 0.4524 0.037 Uiso 1 1 calc R . .
H11B H 0.0720 0.3990 0.4198 0.037 Uiso 1 1 calc R . .
C12 C 0.0295(6) 0.5463(12) 0.3755(5) 0.032(3) Uani 1 1 d . . .
H12A H -0.0236 0.5129 0.3733 0.039 Uiso 1 1 calc R . .
H12B H 0.0268 0.6412 0.3776 0.039 Uiso 1 1 calc R . .
C13 C 0.4811(6) 0.3957(12) 0.1915(5) 0.029(3) Uani 1 1 d . . .
H13A H 0.5180 0.3254 0.1847 0.034 Uiso 1 1 calc R . .
H13B H 0.5111 0.4742 0.1990 0.034 Uiso 1 1 calc R . .
C14 C 0.4353(5) 0.3620(11) 0.2360(5) 0.026(2) Uani 1 1 d . . .
C15 C 0.4496(6) 0.4178(11) 0.2832(4) 0.026(2) Uani 1 1 d . . .
H15 H 0.4896 0.4795 0.2854 0.031 Uiso 1 1 calc R . .
C16 C 0.4098(6) 0.3892(11) 0.3262(5) 0.027(2) Uani 1 1 d . . .
H16 H 0.4226 0.4286 0.3574 0.032 Uiso 1 1 calc R . .
C17 C 0.3483(6) 0.2986(11) 0.3230(4) 0.027(2) Uani 1 1 d . . .
C18 C 0.3349(6) 0.2411(10) 0.2775(4) 0.025(2) Uani 1 1 d . . .
H18 H 0.2951 0.1791 0.2751 0.030 Uiso 1 1 calc R . .
C19 C 0.3774(5) 0.2702(10) 0.2347(4) 0.021(2) Uani 1 1 d . . .
H19 H 0.3667 0.2267 0.2039 0.025 Uiso 1 1 calc R . .
C20 C 0.3014(7) 0.2652(11) 0.3679(5) 0.030(3) Uani 1 1 d . . .
H20A H 0.3326 0.2131 0.3914 0.036 Uiso 1 1 calc R . .
H20B H 0.2569 0.2126 0.3571 0.036 Uiso 1 1 calc R . .
C21 C 0.4044(6) 0.8426(13) 0.1706(5) 0.035(3) Uani 1 1 d . . .
H21A H 0.4546 0.8017 0.1635 0.042 Uiso 1 1 calc R . .
H21B H 0.4074 0.9332 0.1594 0.042 Uiso 1 1 calc R . .
C22 C 0.3896(6) 0.8389(11) 0.2257(4) 0.026(2) Uani 1 1 d . . .
C23 C 0.3294(6) 0.9127(11) 0.2466(5) 0.029(2) Uani 1 1 d . . .
H23 H 0.3019 0.9698 0.2253 0.035 Uiso 1 1 calc R . .
C24 C 0.3091(7) 0.9047(11) 0.2968(5) 0.036(3) Uani 1 1 d . . .
H24 H 0.2694 0.9577 0.3097 0.043 Uiso 1 1 calc R . .
C25 C 0.3471(6) 0.8184(12) 0.3286(5) 0.030(3) Uani 1 1 d . . .
C26 C 0.4095(6) 0.7477(12) 0.3084(5) 0.033(3) Uani 1 1 d . . .
H26 H 0.4382 0.6913 0.3294 0.040 Uiso 1 1 calc R . .
C27 C 0.4281(6) 0.7615(11) 0.2585(5) 0.031(3) Uani 1 1 d . . .
H27 H 0.4706 0.7141 0.2460 0.037 Uiso 1 1 calc R . .
C28 C 0.3228(7) 0.8009(14) 0.3810(5) 0.039(3) Uani 1 1 d . . .
H28A H 0.3237 0.8850 0.3984 0.047 Uiso 1 1 calc R . .
H28B H 0.3598 0.7438 0.3983 0.047 Uiso 1 1 calc R . .
C29 C 0.1880(6) 0.3340(11) 0.1152(4) 0.023(2) Uani 1 1 d . . .
H29A H 0.1508 0.3101 0.0886 0.028 Uiso 1 1 calc R . .
H29B H 0.2267 0.2645 0.1174 0.028 Uiso 1 1 calc R . .
C30 C 0.1472(6) 0.3416(11) 0.1637(4) 0.023(2) Uani 1 1 d . . .
C31 C 0.1697(5) 0.2613(11) 0.2031(5) 0.026(2) Uani 1 1 d . . .
H31 H 0.2095 0.2002 0.1983 0.031 Uiso 1 1 calc R . .
C32 C 0.1333(5) 0.2719(10) 0.2496(5) 0.029(3) Uani 1 1 d . . .
H32 H 0.1481 0.2162 0.2763 0.035 Uiso 1 1 calc R . .
C33 C 0.0764(6) 0.3608(12) 0.2579(5) 0.030(3) Uani 1 1 d . . .
C34 C 0.0526(6) 0.4368(12) 0.2183(4) 0.025(2) Uani 1 1 d . . .
H34 H 0.0122 0.4967 0.2233 0.030 Uiso 1 1 calc R . .
C35 C 0.0863(6) 0.4271(12) 0.1715(5) 0.032(3) Uani 1 1 d . . .
H35 H 0.0682 0.4786 0.1444 0.039 Uiso 1 1 calc R . .
C36 C 0.0448(7) 0.3843(13) 0.3089(4) 0.030(3) Uani 1 1 d . . .
H36A H 0.0605 0.3137 0.3317 0.036 Uiso 1 1 calc R . .
H36B H -0.0119 0.3851 0.3072 0.036 Uiso 1 1 calc R . .
Hg1 Hg 0.32699(2) 0.54721(4) 0.153536(15) 0.02027(11) Uani 1 1 d . . .
Hg2 Hg 0.21007(2) 0.53966(4) 0.346006(15) 0.02223(12) Uani 1 1 d . . .
I1 I 0.24077(3) 0.58835(6) 0.24392(3) 0.02293(14) Uani 1 1 d . . .
N1 N 0.3729(5) 0.5764(8) 0.0633(3) 0.0213(19) Uani 1 1 d . . .
N2 N 0.4344(4) 0.4181(9) 0.1459(4) 0.027(2) Uani 1 1 d . . .
H2 H 0.4164 0.3378 0.1360 0.032 Uiso 1 1 calc R . .
N3 N 0.3431(5) 0.7751(7) 0.1413(3) 0.024(2) Uani 1 1 d . . .
H3 H 0.2974 0.8115 0.1523 0.029 Uiso 1 1 calc R . .
N4 N 0.2286(4) 0.4584(8) 0.0994(3) 0.0190(19) Uani 1 1 d . . .
H4 H 0.1908 0.5208 0.0962 0.023 Uiso 1 1 calc R . .
N5 N 0.1446(5) 0.5482(9) 0.4290(3) 0.023(2) Uani 1 1 d . . .
N6 N 0.2730(5) 0.3831(9) 0.3946(3) 0.0219(19) Uani 1 1 d . . .
H6 H 0.3160 0.4227 0.4085 0.026 Uiso 1 1 calc R . .
N7 N 0.2455(5) 0.7456(9) 0.3852(3) 0.0227(19) Uani 1 1 d . . .
H7 H 0.2149 0.8047 0.3683 0.027 Uiso 1 1 calc R . .
N8 N 0.0724(5) 0.5091(9) 0.3298(4) 0.027(2) Uani 1 1 d . . .
H8 H 0.0597 0.5703 0.3056 0.032 Uiso 1 1 calc R . .
N9 N 0.5868(4) 0.4518(7) 0.3951(3) 0.046(3) Uani 1 1 d . . .
N10 N 0.1319(4) 0.8870(7) 0.1900(3) 0.078(3) Uani 0.367(11) 1 d PRU A 1
O4 O 0.1863(4) 0.8936(7) 0.1596(3) 0.074(4) Uani 0.367(11) 1 d PRU A 1
O5 O 0.1398(4) 0.9368(7) 0.2323(3) 0.079(4) Uani 0.367(11) 1 d PRU A 1
O6 O 0.0812(4) 0.8055(7) 0.1840(3) 0.077(3) Uani 0.367(11) 1 d PRU A 1
O5W O 0.1270(4) 0.6923(7) 0.0882(3) 0.072(5) Uani 0.367(11) 1 d PRU A 1
N10' N 0.1317(4) 0.8281(7) 0.1657(3) 0.076(3) Uani 0.633(11) 1 d PRU A 2
O4' O 0.1731(4) 0.8049(7) 0.1291(3) 0.081(4) Uani 0.633(11) 1 d PRU A 2
O5' O 0.1553(4) 0.8941(7) 0.2016(3) 0.082(3) Uani 0.633(11) 1 d PRU A 2
O6' O 0.0691(4) 0.7736(7) 0.1687(3) 0.078(3) Uani 0.633(11) 1 d PRU A 2
O5W' O 0.1247(4) 0.7173(7) 0.0293(3) 0.068(4) Uani 0.633(11) 1 d PRU A 2
N11 N 0.0268(6) 0.4208(13) 0.0345(5) 0.045(3) Uani 1 1 d . . .
O1 O 0.5641(5) 0.3612(10) 0.4219(4) 0.054(3) Uani 1 1 d . . .
O2 O 0.5458(6) 0.5505(9) 0.3911(5) 0.057(3) Uani 1 1 d . . .
O3 O 0.6494(7) 0.4481(14) 0.3738(7) 0.095(5) Uani 1 1 d . . .
O7 O -0.0139(8) 0.5019(13) 0.0569(5) 0.076(4) Uani 1 1 d . . .
O8 O 0.0107(6) 0.3070(11) 0.0392(5) 0.068(3) Uani 1 1 d . . .
O9 O 0.0836(6) 0.4530(12) 0.0089(6) 0.086(5) Uani 1 1 d . . .
O1W O 0.3684(5) 0.1724(8) 0.1042(4) 0.045(2) Uani 1 1 d . . .
O2W O 0.2332(6) 0.0430(8) 0.0812(5) 0.053(3) Uani 1 1 d . . .
O3W O 0.3697(5) 0.6288(11) 0.5088(4) 0.058(3) Uani 1 1 d . . .
O4W O 0.1084(5) 0.7934(10) 0.3120(5) 0.058(3) Uani 1 1 d . . .
O6W O 0.4141(5) 0.4092(12) 0.4593(4) 0.060(3) 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
C1 N1 1.452(13) . ?
C1 C2 1.537(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.472(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.471(14) . ?
C3 C4 1.523(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.482(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.468(14) . ?
C5 C6 1.487(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.473(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N5 1.488(15) . ?
C7 C8 1.525(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N6 1.465(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N5 1.476(14) . ?
C9 C10 1.500(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N7 1.450(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.460(15) . ?
C11 C12 1.518(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N8 1.475(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.466(17) . ?
C13 N2 1.476(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.389(15) . ?
C14 C15 1.402(16) . ?
C15 C16 1.367(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.430(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(17) . ?
C17 C20 1.485(17) . ?
C18 C19 1.390(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N6 1.502(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.483(17) . ?
C21 N3 1.495(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.363(17) . ?
C22 C23 1.414(16) . ?
C23 C24 1.379(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.418(17) . ?
C25 C28 1.462(18) . ?
C26 C27 1.369(18) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N7 1.469(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.471(15) . ?
C29 N4 1.534(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.394(16) . ?
C30 C35 1.400(15) . ?
C31 C32 1.390(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(17) . ?
C33 C36 1.477(17) . ?
C34 C35 1.374(17) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N8 1.493(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Hg1 N2 2.313(8) . ?
Hg1 N3 2.412(8) . ?
Hg1 N4 2.419(8) . ?
Hg1 N1 2.540(9) . ?
Hg1 I1 2.8593(8) . ?
Hg2 N6 2.350(9) . ?
Hg2 N8 2.457(9) . ?
Hg2 N7 2.461(9) . ?
Hg2 N5 2.480(9) . ?
Hg2 I1 2.8036(8) . ?
N2 H2 0.9300 . ?
N3 H3 0.9300 . ?
N4 H4 0.9300 . ?
N6 H6 0.9300 . ?
N7 H7 0.9300 . ?
N8 H8 0.9300 . ?
N9 O3 1.228(14) . ?
N9 O1 1.245(12) . ?
N9 O2 1.257(11) . ?
N10 O6 1.2358 . ?
N10 O5 1.2433 . ?
N10 O4 1.2453 . ?
N10' O4' 1.2327 . ?
N10' O6' 1.2335 . ?
N10' O5' 1.2427 . ?
N11 O8 1.224(16) . ?
N11 O9 1.246(16) . ?
N11 O7 1.252(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.6(9) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 111.5(8) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 111.1(9) . . ?
N1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 110.7(9) . . ?
N3 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 113.4(10) . . ?
N1 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 C5 111.6(9) . . ?
N4 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N5 C7 C8 114.4(9) . . ?
N5 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N5 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N6 C8 C7 109.3(9) . . ?
N6 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N6 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N5 C9 C10 113.2(9) . . ?
N5 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N5 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N7 C10 C9 114.9(10) . . ?
N7 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
N7 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N5 C11 C12 111.2(10) . . ?
N5 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N5 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N8 C12 C11 110.7(9) . . ?
N8 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N8 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 N2 113.3(8) . . ?
C14 C13 H13A 108.9 . . ?
N2 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
N2 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C19 C14 C15 115.9(10) . . ?
C19 C14 C13 122.7(10) . . ?
C15 C14 C13 121.4(10) . . ?
C16 C15 C14 124.3(11) . . ?
C16 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
C15 C16 C17 118.3(11) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 118.1(10) . . ?
C18 C17 C20 120.6(10) . . ?
C16 C17 C20 121.3(11) . . ?
C17 C18 C19 122.3(10) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C14 C19 C18 121.1(10) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C17 C20 N6 111.6(9) . . ?
C17 C20 H20A 109.3 . . ?
N6 C20 H20A 109.3 . . ?
C17 C20 H20B 109.3 . . ?
N6 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 N3 112.0(9) . . ?
C22 C21 H21A 109.2 . . ?
N3 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
N3 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 115.9(11) . . ?
C27 C22 C21 123.9(11) . . ?
C23 C22 C21 120.1(11) . . ?
C24 C23 C22 122.4(11) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 120.0(12) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 117.9(11) . . ?
C24 C25 C28 121.0(12) . . ?
C26 C25 C28 121.1(12) . . ?
C27 C26 C25 119.5(11) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C22 C27 C26 124.2(11) . . ?
C22 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
C25 C28 N7 112.7(9) . . ?
C25 C28 H28A 109.0 . . ?
N7 C28 H28A 109.0 . . ?
C25 C28 H28B 109.0 . . ?
N7 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 N4 114.7(9) . . ?
C30 C29 H29A 108.6 . . ?
N4 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
N4 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C35 119.0(10) . . ?
C31 C30 C29 119.0(10) . . ?
C35 C30 C29 122.0(10) . . ?
C32 C31 C30 119.1(9) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C33 C32 C31 121.7(11) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 118.7(11) . . ?
C32 C33 C36 121.8(12) . . ?
C34 C33 C36 119.3(10) . . ?
C35 C34 C33 121.1(10) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C30 120.3(12) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C33 C36 N8 111.3(10) . . ?
C33 C36 H36A 109.4 . . ?
N8 C36 H36A 109.4 . . ?
C33 C36 H36B 109.4 . . ?
N8 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
N2 Hg1 N3 117.8(3) . . ?
N2 Hg1 N4 107.4(3) . . ?
N3 Hg1 N4 112.3(3) . . ?
N2 Hg1 N1 74.5(3) . . ?
N3 Hg1 N1 73.7(3) . . ?
N4 Hg1 N1 73.1(3) . . ?
N2 Hg1 I1 125.8(2) . . ?
N3 Hg1 I1 91.5(2) . . ?
N4 Hg1 I1 100.5(2) . . ?
N1 Hg1 I1 159.4(2) . . ?
N6 Hg2 N8 117.5(3) . . ?
N6 Hg2 N7 104.8(3) . . ?
N8 Hg2 N7 115.6(3) . . ?
N6 Hg2 N5 75.7(3) . . ?
N8 Hg2 N5 73.2(3) . . ?
N7 Hg2 N5 73.1(3) . . ?
N6 Hg2 I1 124.4(2) . . ?
N8 Hg2 I1 92.3(2) . . ?
N7 Hg2 I1 101.6(2) . . ?
N5 Hg2 I1 159.6(2) . . ?
Hg2 I1 Hg1 151.80(3) . . ?
C1 N1 C5 112.9(8) . . ?
C1 N1 C3 111.1(9) . . ?
C5 N1 C3 113.8(9) . . ?
C1 N1 Hg1 106.6(6) . . ?
C5 N1 Hg1 105.9(6) . . ?
C3 N1 Hg1 105.8(7) . . ?
C2 N2 C13 110.7(8) . . ?
C2 N2 Hg1 109.7(7) . . ?
C13 N2 Hg1 117.8(7) . . ?
C2 N2 H2 105.9 . . ?
C13 N2 H2 105.9 . . ?
Hg1 N2 H2 105.9 . . ?
C4 N3 C21 113.6(9) . . ?
C4 N3 Hg1 108.6(7) . . ?
C21 N3 Hg1 118.4(7) . . ?
C4 N3 H3 105.0 . . ?
C21 N3 H3 105.0 . . ?
Hg1 N3 H3 105.0 . . ?
C6 N4 C29 107.4(8) . . ?
C6 N4 Hg1 109.6(6) . . ?
C29 N4 Hg1 119.1(7) . . ?
C6 N4 H4 106.7 . . ?
C29 N4 H4 106.7 . . ?
Hg1 N4 H4 106.7 . . ?
C11 N5 C9 113.2(9) . . ?
C11 N5 C7 110.9(9) . . ?
C9 N5 C7 112.0(9) . . ?
C11 N5 Hg2 107.5(7) . . ?
C9 N5 Hg2 108.2(6) . . ?
C7 N5 Hg2 104.5(6) . . ?
C8 N6 C20 109.7(9) . . ?
C8 N6 Hg2 109.5(6) . . ?
C20 N6 Hg2 117.5(7) . . ?
C8 N6 H6 106.5 . . ?
C20 N6 H6 106.5 . . ?
Hg2 N6 H6 106.5 . . ?
C10 N7 C28 111.1(9) . . ?
C10 N7 Hg2 110.8(7) . . ?
C28 N7 Hg2 122.7(7) . . ?
C10 N7 H7 103.3 . . ?
C28 N7 H7 103.3 . . ?
Hg2 N7 H7 103.3 . . ?
C12 N8 C36 111.7(9) . . ?
C12 N8 Hg2 108.5(7) . . ?
C36 N8 Hg2 119.5(7) . . ?
C12 N8 H8 105.3 . . ?
C36 N8 H8 105.3 . . ?
Hg2 N8 H8 105.3 . . ?
O3 N9 O1 121.3(10) . . ?
O3 N9 O2 119.5(11) . . ?
O1 N9 O2 119.1(9) . . ?
O6 N10 O5 118.8 . . ?
O6 N10 O4 119.9 . . ?
O5 N10 O4 118.4 . . ?
O4' N10' O6' 118.6 . . ?
O4' N10' O5' 121.2 . . ?
O6' N10' O5' 119.8 . . ?
O8 N11 O9 119.9(14) . . ?
O8 N11 O7 118.4(13) . . ?
O9 N11 O7 121.7(14) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        65.32
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.142

