#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:28:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179665 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/18/4511802.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4511802
loop_
_publ_author_name
'Park, Minwoo'
'Kim, Hyeun'
'Lee, Haeri'
'Noh, Tae Hwan'
'Jung, Ok-Sang'
_publ_section_title
;
 Host--Guest Chemistry of 1D Suprachannels and Dihalomethane Molecules:
 Metallacyclodimeric Ensembles Consisting of
 Zinc(II)-2,7-bis(nicotinoyloxy)naphthalene Complexes
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4461
_journal_paper_doi               10.1021/cg5009889
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C45 H30 Cl2 I4 N4 O8 Zn2'
_chemical_formula_weight         1463.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.2230(10)
_cell_angle_beta                 96.0340(10)
_cell_angle_gamma                94.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.76020(10)
_cell_length_b                   17.0271(2)
_cell_length_c                   17.4437(2)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.31
_cell_volume                     2580.54(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43376
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.5430
_exptl_absorpt_correction_T_min  0.4218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.297
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11239
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0453
_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)+(0.0654P)²+16.8375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                9463
_reflns_number_total             11239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5009889_si_002.cif
_cod_data_source_block           004_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511799--4511802.cif.
;
_cod_original_cell_volume        2580.54(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511802
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.76769(7) 1.14990(4) 0.52810(4) 0.02601(15) Uani 1 1 d .
Zn2 Zn 1.23668(7) 1.88196(4) 1.01517(4) 0.02509(15) Uani 1 1 d .
I1 I 0.96254(4) 1.26022(3) 0.53113(3) 0.03947(12) Uani 1 1 d .
I2 I 0.66554(5) 1.01304(3) 0.39087(3) 0.03645(12) Uani 1 1 d .
I3 I 1.33239(5) 2.03623(3) 1.12867(3) 0.03504(11) Uani 1 1 d .
I4 I 1.05508(4) 1.78110(3) 1.03907(3) 0.03158(11) Uani 1 1 d .
O1 O 1.1920(5) 1.0993(3) 0.8212(3) 0.0323(9) Uani 1 1 d .
O2 O 1.2016(4) 1.2075(3) 0.7782(3) 0.0312(9) Uani 1 1 d .
O3 O 1.5418(4) 1.5600(3) 1.1888(3) 0.0310(9) Uani 1 1 d .
O4 O 1.3137(5) 1.5577(4) 1.1973(4) 0.0660(19) Uani 1 1 d .
O5 O 1.3343(7) 1.6235(5) 0.7238(4) 0.104(3) Uani 1 1 d .
O6 O 1.5468(4) 1.5893(3) 0.7379(3) 0.0325(10) Uani 1 1 d .
O7 O 1.1895(5) 1.2207(3) 0.3452(3) 0.0346(10) Uani 1 1 d .
O8 O 1.2140(5) 1.2702(3) 0.2462(3) 0.0441(12) Uani 1 1 d .
N1 N 0.8346(5) 1.1057(3) 0.6174(3) 0.0293(11) Uani 1 1 d .
N2 N 1.3967(5) 1.7883(3) 1.4208(3) 0.0277(10) Uani 1 1 d .
N3 N 1.4040(5) 1.8192(3) 0.9707(3) 0.0243(10) Uani 1 1 d .
N4 N 0.8417(5) 1.1187(3) 0.1004(3) 0.0277(10) Uani 1 1 d .
C1 C 0.9605(6) 1.1325(4) 0.6655(4) 0.0284(12) Uani 1 1 d .
H1A H 1.0222 1.1755 0.6601 0.034 Uiso 1 1 calc R
C2 C 1.0043(6) 1.0998(4) 0.7231(3) 0.0254(11) Uani 1 1 d .
C3 C 0.9138(7) 1.0378(4) 0.7313(4) 0.0367(14) Uani 1 1 d .
H3A H 0.9409 1.0143 0.7702 0.044 Uiso 1 1 calc R
C4 C 0.7833(8) 1.0107(5) 0.6820(5) 0.0477(19) Uani 1 1 d .
H4A H 0.7191 0.9684 0.6868 0.057 Uiso 1 1 calc R
C5 C 0.7471(7) 1.0455(5) 0.6259(4) 0.0372(15) Uani 1 1 d .
H5A H 0.6573 1.0263 0.5920 0.045 Uiso 1 1 calc R
C6 C 1.1417(6) 1.1324(4) 0.7795(4) 0.0270(12) Uani 1 1 d .
C7 C 1.3220(6) 1.2520(4) 0.8389(4) 0.0266(12) Uani 1 1 d .
C8 C 1.4524(7) 1.2252(4) 0.8204(4) 0.0293(12) Uani 1 1 d .
H8A H 1.4589 1.1760 0.7684 0.035 Uiso 1 1 calc R
C9 C 1.5687(6) 1.2710(4) 0.8783(4) 0.0283(12) Uani 1 1 d .
H9A H 1.6570 1.2538 0.8662 0.034 Uiso 1 1 calc R
C10 C 1.5601(6) 1.3440(4) 0.9564(4) 0.0247(11) Uani 1 1 d .
C11 C 1.6779(6) 1.3927(4) 1.0187(4) 0.0294(12) Uani 1 1 d .
H11A H 1.7675 1.3769 1.0080 0.035 Uiso 1 1 calc R
C12 C 1.6655(6) 1.4613(4) 1.0932(4) 0.0281(12) Uani 1 1 d .
H12A H 1.7457 1.4927 1.1348 0.034 Uiso 1 1 calc R
C13 C 1.5336(6) 1.4861(4) 1.1091(4) 0.0248(11) Uani 1 1 d .
C14 C 1.4164(6) 1.4424(4) 1.0529(4) 0.0258(11) Uani 1 1 d .
H14A H 1.3284 1.4598 1.0656 0.031 Uiso 1 1 calc R
C15 C 1.4268(6) 1.3699(4) 0.9739(4) 0.0237(11) Uani 1 1 d .
C16 C 1.3069(6) 1.3223(4) 0.9125(4) 0.0271(12) Uani 1 1 d .
H16A H 1.2176 1.3390 0.9223 0.032 Uiso 1 1 calc R
C17 C 1.4303(7) 1.5899(4) 1.2242(4) 0.0320(13) Uani 1 1 d .
C18 C 1.4744(6) 1.6712(4) 1.3064(4) 0.0258(12) Uani 1 1 d .
C19 C 1.6126(6) 1.7053(4) 1.3436(4) 0.0310(13) Uani 1 1 d .
H19A H 1.6866 1.6773 1.3172 0.037 Uiso 1 1 calc R
C20 C 1.6390(6) 1.7806(4) 1.4197(4) 0.0325(13) Uani 1 1 d .
H20A H 1.7321 1.8055 1.4468 0.039 Uiso 1 1 calc R
C21 C 1.5287(6) 1.8198(4) 1.4565(4) 0.0282(12) Uani 1 1 d .
H21A H 1.5483 1.8713 1.5095 0.034 Uiso 1 1 calc R
C22 C 1.3705(6) 1.7142(4) 1.3465(4) 0.0288(12) Uani 1 1 d .
H22A H 1.2764 1.6908 1.3207 0.035 Uiso 1 1 calc R
C23 C 1.5345(6) 1.8435(4) 1.0135(4) 0.0248(11) Uani 1 1 d .
H23A H 1.5523 1.8910 1.0693 0.030 Uiso 1 1 calc R
C24 C 1.6438(6) 1.8020(4) 0.9791(4) 0.0262(12) Uani 1 1 d .
H24A H 1.7351 1.8208 1.0111 0.031 Uiso 1 1 calc R
C25 C 1.6200(6) 1.7325(4) 0.8977(4) 0.0267(12) Uani 1 1 d .
H25A H 1.6940 1.7029 0.8731 0.032 Uiso 1 1 calc R
C26 C 1.4866(6) 1.7076(4) 0.8537(4) 0.0271(12) Uani 1 1 d .
C27 C 1.3814(6) 1.7513(4) 0.8924(4) 0.0284(12) Uani 1 1 d .
H27A H 1.2889 1.7324 0.8621 0.034 Uiso 1 1 calc R
C28 C 1.4435(7) 1.6352(4) 0.7649(4) 0.0377(15) Uani 1 1 d .
C29 C 1.5372(6) 1.5199(4) 0.6559(4) 0.0280(12) Uani 1 1 d .
C30 C 1.6683(6) 1.5020(4) 0.6321(4) 0.0315(13) Uani 1 1 d .
H30A H 1.7503 1.5383 0.6686 0.038 Uiso 1 1 calc R
C31 C 1.6779(7) 1.4331(4) 0.5573(4) 0.0352(14) Uani 1 1 d .
H31A H 1.7670 1.4210 0.5420 0.042 Uiso 1 1 calc R
C32 C 1.5556(6) 1.3783(4) 0.5009(4) 0.0291(12) Uani 1 1 d .
C33 C 1.5622(7) 1.3043(4) 0.4236(4) 0.0372(15) Uani 1 1 d .
H33A H 1.6501 1.2904 0.4072 0.045 Uiso 1 1 calc R
C34 C 1.4422(7) 1.2524(4) 0.3718(4) 0.0374(15) Uani 1 1 d .
H34A H 1.4464 1.2019 0.3204 0.045 Uiso 1 1 calc R
C35 C 1.3137(7) 1.2753(4) 0.3961(4) 0.0311(13) Uani 1 1 d .
C36 C 1.3017(6) 1.3456(4) 0.4694(4) 0.0294(12) Uani 1 1 d .
H36A H 1.2125 1.3590 0.4837 0.035 Uiso 1 1 calc R
C37 C 1.4252(6) 1.3992(4) 0.5251(4) 0.0249(11) Uani 1 1 d .
C38 C 1.4168(6) 1.4715(4) 0.6043(4) 0.0300(13) Uani 1 1 d .
H38A H 1.3291 1.4856 0.6209 0.036 Uiso 1 1 calc R
C39 C 1.1480(6) 1.2268(4) 0.2715(4) 0.0289(12) Uani 1 1 d .
C40 C 1.0094(6) 1.1741(4) 0.2279(4) 0.0270(12) Uani 1 1 d .
C41 C 0.9662(6) 1.1616(4) 0.1450(4) 0.0268(12) Uani 1 1 d .
H41A H 1.0280 1.1846 0.1186 0.032 Uiso 1 1 calc R
C42 C 0.7557(7) 1.0859(4) 0.1388(4) 0.0329(13) Uani 1 1 d .
H42A H 0.6672 1.0546 0.1076 0.039 Uiso 1 1 calc R
C43 C 0.7907(7) 1.0958(4) 0.2213(4) 0.0356(14) Uani 1 1 d .
H43A H 0.7272 1.0722 0.2464 0.043 Uiso 1 1 calc R
C44 C 0.9189(7) 1.1406(4) 0.2667(4) 0.0336(14) Uani 1 1 d .
H44A H 0.9453 1.1484 0.3238 0.040 Uiso 1 1 calc R
Cl1 Cl 1.9881(5) 1.4019(4) 1.1990(3) 0.105(3) Uani 0.50 1 d PD
Cl2 Cl 1.9729(7) 1.4301(6) 1.3769(4) 0.121(2) Uani 0.50 1 d PDU
C45 C 1.953(3) 1.4712(8) 1.3006(6) 0.110(6) Uani 0.50 1 d PDU
H45A H 1.8563 1.4836 1.2945 0.132 Uiso 0.50 1 calc PR
H45B H 2.0157 1.5276 1.3225 0.132 Uiso 0.50 1 calc PR
Cl3 Cl 1.9931(4) 1.6219(2) 1.2031(3) 0.0747(17) Uani 0.50 1 d PD
Cl4 Cl 1.9702(6) 1.5249(6) 1.0145(3) 0.121(2) Uani 0.50 1 d PD
C46 C 2.0672(15) 1.5542(16) 1.1154(4) 0.110(6) Uani 0.50 1 d PD
H46A H 2.1600 1.5845 1.1180 0.132 Uiso 0.50 1 calc PR
H46B H 2.0814 1.4999 1.1210 0.132 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Zn1 N1 101.1(2) 2_787 .
N2 Zn1 I1 110.65(14) 2_787 .
N1 Zn1 I1 107.95(14) . .
N2 Zn1 I2 107.31(14) 2_787 .
N1 Zn1 I2 105.97(15) . .
I1 Zn1 I2 121.81(3) . .
N3 Zn2 N4 95.06(19) . 2_786
N3 Zn2 I3 107.65(13) . .
N4 Zn2 I3 111.61(14) 2_786 .
N3 Zn2 I4 111.14(14) . .
N4 Zn2 I4 105.27(14) 2_786 .
I3 Zn2 I4 122.65(3) . .
C6 O2 C7 115.6(5) . .
C17 O3 C13 123.7(5) . .
C28 O6 C29 123.7(5) . .
C39 O7 C35 116.1(5) . .
C1 N1 C5 118.6(6) . .
C1 N1 Zn1 123.4(4) . .
C5 N1 Zn1 117.9(4) . .
C21 N2 C22 117.9(5) . .
C21 N2 Zn1 122.9(4) . 2_787
C22 N2 Zn1 119.2(4) . 2_787
C23 N3 C27 117.8(5) . .
C23 N3 Zn2 124.5(4) . .
C27 N3 Zn2 117.7(4) . .
C41 N4 C42 117.7(5) . .
C41 N4 Zn2 123.0(4) . 2_786
C42 N4 Zn2 118.6(4) . 2_786
N1 C1 C2 122.3(6) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C3 C2 C1 118.7(6) . .
C3 C2 C6 118.8(6) . .
C1 C2 C6 122.4(5) . .
C4 C3 C2 118.9(6) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
C5 C4 C3 119.3(6) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 122.2(6) . .
N1 C5 H5A 118.9 . .
C4 C5 H5A 118.9 . .
O1 C6 O2 124.5(5) . .
O1 C6 C2 125.1(6) . .
O2 C6 C2 110.4(5) . .
C16 C7 O2 117.5(5) . .
C16 C7 C8 122.9(5) . .
O2 C7 C8 119.6(5) . .
C9 C8 C7 118.9(5) . .
C9 C8 H8A 120.5 . .
C7 C8 H8A 120.5 . .
C8 C9 C10 121.0(6) . .
C8 C9 H9A 119.5 . .
C10 C9 H9A 119.5 . .
C11 C10 C9 122.8(5) . .
C11 C10 C15 118.1(5) . .
C9 C10 C15 119.1(5) . .
C12 C11 C10 121.2(5) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.4 . .
C11 C12 C13 119.9(5) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 122.2(5) . .
C14 C13 O3 126.1(5) . .
C12 C13 O3 111.8(5) . .
C13 C14 C15 118.9(5) . .
C13 C14 H14A 120.5 . .
C15 C14 H14A 120.5 . .
C16 C15 C14 121.1(5) . .
C16 C15 C10 119.2(5) . .
C14 C15 C10 119.7(5) . .
C7 C16 C15 118.8(5) . .
C7 C16 H16A 120.6 . .
C15 C16 H16A 120.6 . .
O4 C17 O3 126.4(6) . .
O4 C17 C18 123.3(6) . .
O3 C17 C18 110.3(5) . .
C22 C18 C19 119.0(5) . .
C22 C18 C17 117.0(5) . .
C19 C18 C17 124.0(5) . .
C20 C19 C18 118.1(6) . .
C20 C19 H19A 120.9 . .
C18 C19 H19A 120.9 . .
C19 C20 C21 119.5(6) . .
C19 C20 H20A 120.3 . .
C21 C20 H20A 120.3 . .
N2 C21 C20 122.7(6) . .
N2 C21 H21A 118.7 . .
C20 C21 H21A 118.7 . .
N2 C22 C18 122.8(5) . .
N2 C22 H22A 118.6 . .
C18 C22 H22A 118.6 . .
N3 C23 C24 122.2(5) . .
N3 C23 H23A 118.9 . .
C24 C23 H23A 118.9 . .
C23 C24 C25 119.8(5) . .
C23 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
C26 C25 C24 118.2(5) . .
C26 C25 H25A 120.9 . .
C24 C25 H25A 120.9 . .
C25 C26 C27 119.1(5) . .
C25 C26 C28 125.0(5) . .
C27 C26 C28 115.9(5) . .
N3 C27 C26 123.0(6) . .
N3 C27 H27A 118.5 . .
C26 C27 H27A 118.5 . .
O5 C28 O6 124.9(6) . .
O5 C28 C26 123.6(6) . .
O6 C28 C26 111.4(5) . .
C38 C29 O6 125.4(5) . .
C38 C29 C30 122.0(5) . .
O6 C29 C30 112.6(5) . .
C31 C30 C29 120.1(6) . .
C31 C30 H30A 119.9 . .
C29 C30 H30A 119.9 . .
C30 C31 C32 120.8(6) . .
C30 C31 H31A 119.6 . .
C32 C31 H31A 119.6 . .
C37 C32 C33 119.8(6) . .
C37 C32 C31 118.0(5) . .
C33 C32 C31 122.2(6) . .
C34 C33 C32 120.4(6) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C33 C34 C35 118.9(6) . .
C33 C34 H34A 120.6 . .
C35 C34 H34A 120.6 . .
C36 C35 C34 123.0(6) . .
C36 C35 O7 117.4(6) . .
C34 C35 O7 119.5(5) . .
C35 C36 C37 119.0(6) . .
C35 C36 H36A 120.5 . .
C37 C36 H36A 120.5 . .
C32 C37 C38 120.6(5) . .
C32 C37 C36 118.9(5) . .
C38 C37 C36 120.5(5) . .
C29 C38 C37 118.5(6) . .
C29 C38 H38A 120.7 . .
C37 C38 H38A 120.7 . .
O8 C39 O7 123.7(6) . .
O8 C39 C40 124.7(6) . .
O7 C39 C40 111.6(5) . .
C41 C40 C44 118.5(6) . .
C41 C40 C39 117.3(5) . .
C44 C40 C39 124.1(5) . .
N4 C41 C40 123.0(6) . .
N4 C41 H41A 118.5 . .
C40 C41 H41A 118.5 . .
N4 C42 C43 122.8(6) . .
N4 C42 H42A 118.6 . .
C43 C42 H42A 118.6 . .
C44 C43 C42 118.9(6) . .
C44 C43 H43A 120.5 . .
C42 C43 H43A 120.5 . .
C43 C44 C40 119.1(6) . .
C43 C44 H44A 120.5 . .
C40 C44 H44A 120.5 . .
Cl1 C45 Cl2 115.12(14) . .
Cl1 C45 H45A 108.5 . .
Cl2 C45 H45A 108.5 . .
Cl1 C45 H45B 108.5 . .
Cl2 C45 H45B 108.5 . .
H45A C45 H45B 107.5 . .
Cl4 Cl4 C46 91.0(9) 2_987 .
Cl4 Cl4 C46 58.4(5) 2_987 2_987
C46 Cl4 C46 149.4(5) . 2_987
Cl4 C46 Cl3 115.35(14) . .
Cl4 C46 Cl4 30.6(5) . 2_987
Cl3 C46 Cl4 144.4(6) . 2_987
Cl4 C46 H46A 108.4 . .
Cl3 C46 H46A 108.4 . .
Cl4 C46 H46A 97.6 2_987 .
Cl4 C46 H46B 108.4 . .
Cl3 C46 H46B 108.4 . .
Cl4 C46 H46B 85.5 2_987 .
H46A C46 H46B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.065(5) 2_787
Zn1 N1 2.072(5) .
Zn1 I1 2.5363(8) .
Zn1 I2 2.5498(8) .
Zn2 N3 2.066(5) .
Zn2 N4 2.075(5) 2_786
Zn2 I3 2.5401(8) .
Zn2 I4 2.5515(8) .
O1 C6 1.188(8) .
O2 C6 1.370(7) .
O2 C7 1.407(7) .
O3 C17 1.339(7) .
O3 C13 1.410(7) .
O4 C17 1.174(8) .
O5 C28 1.172(9) .
O6 C28 1.330(8) .
O6 C29 1.401(7) .
O7 C39 1.355(7) .
O7 C35 1.413(7) .
O8 C39 1.188(8) .
N1 C1 1.335(8) .
N1 C5 1.344(8) .
N2 C21 1.328(8) .
N2 C22 1.349(8) .
N2 Zn1 2.065(5) 2_787
N3 C23 1.341(7) .
N3 C27 1.341(7) .
N4 C41 1.334(8) .
N4 C42 1.350(8) .
N4 Zn2 2.075(5) 2_786
C1 C2 1.390(8) .
C1 H1A 0.9500 .
C2 C3 1.382(9) .
C2 C6 1.484(8) .
C3 C4 1.380(10) .
C3 H3A 0.9500 .
C4 C5 1.375(10) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C7 C16 1.364(8) .
C7 C8 1.411(9) .
C8 C9 1.362(9) .
C8 H8A 0.9500 .
C9 C10 1.417(8) .
C9 H9A 0.9500 .
C10 C11 1.413(8) .
C10 C15 1.430(8) .
C11 C12 1.355(8) .
C11 H11A 0.9500 .
C12 C13 1.407(8) .
C12 H12A 0.9500 .
C13 C14 1.350(8) .
C14 C15 1.426(8) .
C14 H14A 0.9500 .
C15 C16 1.418(8) .
C16 H16A 0.9500 .
C17 C18 1.494(8) .
C18 C22 1.376(8) .
C18 C19 1.393(9) .
C19 C20 1.376(9) .
C19 H19A 0.9500 .
C20 C21 1.385(8) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.378(8) .
C23 H23A 0.9500 .
C24 C25 1.387(8) .
C24 H24A 0.9500 .
C25 C26 1.372(9) .
C25 H25A 0.9500 .
C26 C27 1.384(8) .
C26 C28 1.497(8) .
C27 H27A 0.9500 .
C29 C38 1.360(9) .
C29 C30 1.405(8) .
C30 C31 1.352(8) .
C30 H30A 0.9500 .
C31 C32 1.429(9) .
C31 H31A 0.9500 .
C32 C37 1.410(8) .
C32 C33 1.412(8) .
C33 C34 1.375(9) .
C33 H33A 0.9500 .
C34 C35 1.400(9) .
C34 H34A 0.9500 .
C35 C36 1.355(9) .
C36 C37 1.428(8) .
C36 H36A 0.9500 .
C37 C38 1.422(8) .
C38 H38A 0.9500 .
C39 C40 1.486(8) .
C40 C41 1.381(8) .
C40 C44 1.390(9) .
C41 H41A 0.9500 .
C42 C43 1.375(9) .
C42 H42A 0.9500 .
C43 C44 1.374(9) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
Cl1 C45 1.7500(7) .
Cl2 C45 1.7502(10) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
Cl3 C46 1.7501(10) .
Cl4 Cl4 1.047(15) 2_987
Cl4 C46 1.7499(7) .
Cl4 C46 2.055(11) 2_987
C46 Cl4 2.055(11) 2_987
C46 H46A 0.9900 .
C46 H46B 0.9900 .
