#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:31:55 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345956.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_4345956
loop_
_publ_author_name
'Reger, Daniel L.'
'Pascui, Andrea E.'
'Foley, Elizabeth A.'
'Smith, Mark D.'
'Jezierska, Julia'
'Wojciechowska, Agnieszka'
'Stoian, Sebastian A.'
'Ozarowski, Andrew'
_publ_section_title
;
 Dinuclear Metallacycles with Single M-X-M Bridges (X = Cl(-), Br(-); M =
 Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)): Strong Antiferromagnetic
 Superexchange Interactions.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02933
_journal_year                    2017
_chemical_formula_moiety         'C56 H68 Cd2 Cl N16, 3.80(C H4 O), 3(Cl O4)'
_chemical_formula_sum            'C59.8 H83.2 Cd2 Cl4 N16 O15.8'
_chemical_formula_weight         1645.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.8100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3217(14)
_cell_length_b                   13.5025(7)
_cell_length_c                   22.8451(12)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.124
_cell_measurement_theta_min      2.180
_cell_volume                     7090.0(7)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41695
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3378
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6257
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+17.2101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                5204
_reflns_number_total             6257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02933_si_001.cif
_cod_data_source_block           13MeOH_pa1185cs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C59.80 H83.20 Cd2 Cl4 N16 O15.80'
_cod_database_code               4345956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cd1 Cd 0.158773(11) 0.336673(18) 0.479510(12) 0.01779(9) Uani 1 1 d . . .
Cl1 Cl 0.24193(14) 0.2344(2) 0.48555(12) 0.0319(7) Uani 0.50 1 d P . .
C1 C 0.19165(15) 0.5160(2) 0.39357(16) 0.0178(7) Uani 1 1 d . . .
H1 H 0.1953 0.5704 0.3657 0.021 Uiso 1 1 calc R . .
C2 C 0.37784(15) 0.3391(2) 0.43462(16) 0.0178(7) Uani 1 1 d . . .
H2 H 0.3918 0.3835 0.4090 0.021 Uiso 1 1 calc R . .
C3 C 0.25336(15) 0.4897(2) 0.44075(16) 0.0167(7) Uani 1 1 d . . .
C4 C 0.28049(16) 0.5380(2) 0.49958(17) 0.0191(8) Uani 1 1 d . . .
H4 H 0.2594 0.5841 0.5130 0.023 Uiso 1 1 calc R . .
C5 C 0.33858(15) 0.5187(2) 0.53879(17) 0.0191(8) Uani 1 1 d . . .
H5 H 0.3569 0.5510 0.5793 0.023 Uiso 1 1 calc R . .
C6 C 0.37010(16) 0.4526(2) 0.51939(17) 0.0201(8) Uani 1 1 d . . .
H6 H 0.4099 0.4404 0.5463 0.024 Uiso 1 1 calc R . .
C7 C 0.34330(15) 0.4046(2) 0.46072(17) 0.0176(7) Uani 1 1 d . . .
C8 C 0.28513(15) 0.4229(2) 0.42182(16) 0.0172(7) Uani 1 1 d . . .
H8 H 0.2667 0.3894 0.3817 0.021 Uiso 1 1 calc R . .
C11 C 0.12700(16) 0.6430(3) 0.41129(18) 0.0227(8) Uani 1 1 d . . .
C12 C 0.09737(16) 0.6452(3) 0.44950(18) 0.0261(9) Uani 1 1 d . . .
H12 H 0.0730 0.6971 0.4518 0.031 Uiso 1 1 calc R . .
C13 C 0.10955(15) 0.5572(3) 0.48440(17) 0.0218(8) Uani 1 1 d . . .
C14 C 0.13134(18) 0.7182(3) 0.3660(2) 0.0319(9) Uani 1 1 d . . .
H14A H 0.1712 0.7439 0.3828 0.048 Uiso 1 1 calc R . .
H14B H 0.1043 0.7727 0.3615 0.048 Uiso 1 1 calc R . .
H14C H 0.1214 0.6876 0.3237 0.048 Uiso 1 1 calc R . .
C15 C 0.08872(17) 0.5230(3) 0.53353(19) 0.0289(9) Uani 1 1 d . . .
H15A H 0.0907 0.4506 0.5364 0.043 Uiso 1 1 calc R . .
H15B H 0.0484 0.5445 0.5207 0.043 Uiso 1 1 calc R . .
H15C H 0.1134 0.5515 0.5756 0.043 Uiso 1 1 calc R . .
C21 C 0.15859(16) 0.4184(3) 0.28983(17) 0.0218(8) Uani 1 1 d . . .
C22 C 0.13623(16) 0.3255(3) 0.27215(17) 0.0222(8) Uani 1 1 d . . .
H22 H 0.1284 0.2933 0.2324 0.027 Uiso 1 1 calc R . .
C23 C 0.12717(16) 0.2869(3) 0.32393(17) 0.0212(8) Uani 1 1 d . . .
C24 C 0.17768(19) 0.4933(3) 0.25461(19) 0.0328(10) Uani 1 1 d . . .
H24A H 0.1533 0.5526 0.2466 0.049 Uiso 1 1 calc R . .
H24B H 0.1738 0.4654 0.2134 0.049 Uiso 1 1 calc R . .
H24C H 0.2184 0.5111 0.2807 0.049 Uiso 1 1 calc R . .
C25 C 0.10278(19) 0.1889(3) 0.3299(2) 0.0315(10) Uani 1 1 d . . .
H25A H 0.1154 0.1726 0.3756 0.047 Uiso 1 1 calc R . .
H25B H 0.1167 0.1379 0.3092 0.047 Uiso 1 1 calc R . .
H25C H 0.0602 0.1917 0.3088 0.047 Uiso 1 1 calc R . .
C31 C 0.48553(16) 0.3079(3) 0.49422(18) 0.0222(8) Uani 1 1 d . . .
C32 C 0.51907(16) 0.2525(3) 0.54716(18) 0.0241(8) Uani 1 1 d . . .
H32 H 0.5602 0.2458 0.5656 0.029 Uiso 1 1 calc R . .
C33 C 0.48051(15) 0.2080(3) 0.56851(17) 0.0213(8) Uani 1 1 d . . .
C34 C 0.50351(17) 0.3720(3) 0.4525(2) 0.0285(9) Uani 1 1 d . . .
H34A H 0.4900 0.3426 0.4094 0.043 Uiso 1 1 calc R . .
H34B H 0.5460 0.3776 0.4715 0.043 Uiso 1 1 calc R . .
H34C H 0.4864 0.4380 0.4492 0.043 Uiso 1 1 calc R . .
C35 C 0.49388(18) 0.1389(3) 0.62428(19) 0.0309(9) Uani 1 1 d . . .
H35A H 0.4999 0.1771 0.6630 0.046 Uiso 1 1 calc R . .
H35B H 0.5292 0.1012 0.6316 0.046 Uiso 1 1 calc R . .
H35C H 0.4613 0.0931 0.6146 0.046 Uiso 1 1 calc R . .
C41 C 0.31665(16) 0.2670(3) 0.32485(17) 0.0213(8) Uani 1 1 d . . .
C42 C 0.27781(17) 0.1909(3) 0.30464(18) 0.0225(8) Uani 1 1 d . . .
H42 H 0.2534 0.1740 0.2612 0.027 Uiso 1 1 calc R . .
C43 C 0.28078(16) 0.1423(3) 0.36012(17) 0.0211(8) Uani 1 1 d . . .
C44 C 0.33146(19) 0.3433(3) 0.28646(19) 0.0324(9) Uani 1 1 d . . .
H44A H 0.3250 0.4096 0.2996 0.049 Uiso 1 1 calc R . .
H44B H 0.3067 0.3339 0.2405 0.049 Uiso 1 1 calc R . .
H44C H 0.3724 0.3363 0.2942 0.049 Uiso 1 1 calc R . .
C45 C 0.24882(18) 0.0530(3) 0.36565(19) 0.0306(9) Uani 1 1 d . . .
H45A H 0.2751 -0.0042 0.3777 0.046 Uiso 1 1 calc R . .
H45B H 0.2159 0.0402 0.3241 0.046 Uiso 1 1 calc R . .
H45C H 0.2344 0.0642 0.3988 0.046 Uiso 1 1 calc R . .
N11 N 0.14555(12) 0.5012(2) 0.46916(13) 0.0190(6) Uani 1 1 d . . .
N12 N 0.15605(12) 0.5551(2) 0.42398(14) 0.0189(6) Uani 1 1 d . . .
N21 N 0.14384(13) 0.3524(2) 0.37237(14) 0.0202(7) Uani 1 1 d . . .
N22 N 0.16217(12) 0.4340(2) 0.35008(14) 0.0182(6) Uani 1 1 d . . .
N31 N 0.42580(12) 0.2347(2) 0.53136(14) 0.0187(6) Uani 1 1 d . . .
N32 N 0.42936(12) 0.2963(2) 0.48499(14) 0.0178(6) Uani 1 1 d . . .
N41 N 0.31955(13) 0.1878(2) 0.41271(14) 0.0190(6) Uani 1 1 d . . .
N42 N 0.34212(12) 0.2633(2) 0.39030(14) 0.0179(6) Uani 1 1 d . . .
Cl11 Cl 0.19766(4) 0.75782(6) 0.60966(4) 0.0221(2) Uani 1 1 d D . .
O11 O 0.22179(13) 0.6992(2) 0.57501(14) 0.0411(8) Uani 1 1 d D . .
O12 O 0.17712(14) 0.6954(2) 0.64684(15) 0.0436(8) Uani 1 1 d D . .
O13 O 0.14926(11) 0.81445(19) 0.56506(13) 0.0280(6) Uani 1 1 d D . .
O14 O 0.24111(12) 0.82458(19) 0.65231(12) 0.0284(6) Uani 1 1 d D . .
Cl21 Cl 0.5000 0.60325(13) 0.7500 0.0465(4) Uani 1 2 d SD . 1
O21 O 0.4450(4) 0.5567(6) 0.7119(4) 0.061(2) Uiso 0.50 1 d PD . 1
O22 O 0.4880(4) 0.6751(6) 0.7923(4) 0.053(3) Uiso 0.50 1 d PD . 1
O23 O 0.5366(4) 0.5334(7) 0.7947(4) 0.079(3) Uiso 0.50 1 d PD . 1
O24 O 0.5264(4) 0.6537(7) 0.7171(5) 0.062(3) Uiso 0.50 1 d PD . 1
O1S O 0.10198(14) 0.9614(2) 0.62004(15) 0.0355(7) Uani 1 1 d . . .
H1S H 0.1169(19) 0.921(3) 0.609(2) 0.033(14) Uiso 1 1 d . . .
C1S C 0.0956(2) 0.9212(3) 0.6741(2) 0.0392(11) Uani 1 1 d . . .
H1S1 H 0.1333 0.8966 0.7054 0.059 Uiso 1 1 calc R . .
H1S2 H 0.0676 0.8664 0.6599 0.059 Uiso 1 1 calc R . .
H1S3 H 0.0814 0.9727 0.6941 0.059 Uiso 1 1 calc R . .
O2S O 0.4452(5) 0.8719(8) 0.8578(5) 0.080(3) Uiso 0.400(9) 1 d PD A 2
C2S C 0.4309(9) 0.8372(13) 0.7938(7) 0.080(3) Uiso 0.400(9) 1 d PD A 2
O3S O 0.4689(14) 0.911(2) 0.7801(13) 0.080(3) Uiso 0.19 1 d PD . 3
C3S C 0.4769(18) 0.979(3) 0.7352(17) 0.080(3) Uiso 0.19 1 d PD . 3
O4S O 0.4608(15) 0.874(2) 0.7932(14) 0.080(3) Uiso 0.18 1 d PD B 4
C4S C 0.4730(17) 0.901(3) 0.7387(17) 0.080(3) Uiso 0.18 1 d PD . 4
O5S O 0.487(2) 0.948(3) 0.761(2) 0.080(3) Uiso 0.13 1 d PD . 5
C5S C 0.452(3) 0.909(5) 0.792(3) 0.080(3) Uiso 0.13 1 d PD C 5
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'
Cd Cd -0.8075 1.2024 '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
N11 Cd1 N31 108.50(10) . 7_556
N11 Cd1 N41 102.23(10) . 7_556
N31 Cd1 N41 81.19(10) 7_556 7_556
N11 Cd1 N21 81.23(10) . .
N31 Cd1 N21 101.23(10) 7_556 .
N41 Cd1 N21 174.99(10) 7_556 .
N11 Cd1 Cl1 130.14(10) . .
N31 Cd1 Cl1 120.81(10) 7_556 .
N41 Cd1 Cl1 92.57(10) 7_556 .
N21 Cd1 Cl1 82.43(10) . .
N11 Cd1 Cl1 120.08(10) . 7_556
N31 Cd1 Cl1 130.74(10) 7_556 7_556
N41 Cd1 Cl1 81.19(10) 7_556 7_556
N21 Cd1 Cl1 93.96(10) . 7_556
Cl1 Cd1 Cl1 17.26(9) . 7_556
Cl1 Cl1 Cd1 82.5(5) 7_556 .
Cl1 Cl1 Cd1 80.2(5) 7_556 7_556
Cd1 Cl1 Cd1 162.74(9) . 7_556
N12 C1 N22 111.0(3) . .
N12 C1 C3 114.0(3) . .
N22 C1 C3 112.5(3) . .
N12 C1 H1 106.3 . .
N22 C1 H1 106.3 . .
C3 C1 H1 106.3 . .
N32 C2 N42 111.2(3) . .
N32 C2 C7 113.1(3) . .
N42 C2 C7 112.8(3) . .
N32 C2 H2 106.4 . .
N42 C2 H2 106.4 . .
C7 C2 H2 106.4 . .
C4 C3 C8 119.3(3) . .
C4 C3 C1 121.3(3) . .
C8 C3 C1 119.1(3) . .
C3 C4 C5 119.8(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 120.7(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C7 C6 C5 119.8(3) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C8 119.6(3) . .
C6 C7 C2 121.4(3) . .
C8 C7 C2 118.7(3) . .
C7 C8 C3 120.9(3) . .
C7 C8 H8 119.6 . .
C3 C8 H8 119.6 . .
N12 C11 C12 106.0(3) . .
N12 C11 C14 123.5(3) . .
C12 C11 C14 130.5(3) . .
C11 C12 C13 107.3(3) . .
C11 C12 H12 126.3 . .
C13 C12 H12 126.3 . .
N11 C13 C12 110.2(3) . .
N11 C13 C15 120.9(3) . .
C12 C13 C15 129.0(3) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N22 C21 C22 106.6(3) . .
N22 C21 C24 122.9(3) . .
C22 C21 C24 130.6(3) . .
C21 C22 C23 106.7(3) . .
C21 C22 H22 126.7 . .
C23 C22 H22 126.7 . .
N21 C23 C22 110.3(3) . .
N21 C23 C25 120.7(3) . .
C22 C23 C25 129.0(3) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N32 C31 C32 107.2(3) . .
N32 C31 C34 123.2(3) . .
C32 C31 C34 129.6(3) . .
C31 C32 C33 106.1(3) . .
C31 C32 H32 127.0 . .
C33 C32 H32 127.0 . .
N31 C33 C32 110.7(3) . .
N31 C33 C35 120.8(3) . .
C32 C33 C35 128.5(3) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N42 C41 C42 106.7(3) . .
N42 C41 C44 123.4(3) . .
C42 C41 C44 130.0(3) . .
C41 C42 C43 106.9(3) . .
C41 C42 H42 126.6 . .
C43 C42 H42 126.6 . .
N41 C43 C42 109.7(3) . .
N41 C43 C45 121.1(3) . .
C42 C43 C45 129.2(3) . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C13 N11 N12 105.2(3) . .
C13 N11 Cd1 128.3(2) . .
N12 N11 Cd1 122.4(2) . .
C11 N12 N11 111.3(3) . .
C11 N12 C1 127.2(3) . .
N11 N12 C1 121.4(3) . .
C23 N21 N22 105.2(3) . .
C23 N21 Cd1 131.7(2) . .
N22 N21 Cd1 122.2(2) . .
C21 N22 N21 111.2(3) . .
C21 N22 C1 127.1(3) . .
N21 N22 C1 120.7(3) . .
C33 N31 N32 105.4(3) . .
C33 N31 Cd1 129.5(2) . 7_556
N32 N31 Cd1 122.4(2) . 7_556
C31 N32 N31 110.6(3) . .
C31 N32 C2 127.8(3) . .
N31 N32 C2 121.5(3) . .
C43 N41 N42 105.7(3) . .
C43 N41 Cd1 130.3(2) . 7_556
N42 N41 Cd1 123.7(2) . 7_556
C41 N42 N41 111.1(3) . .
C41 N42 C2 127.5(3) . .
N41 N42 C2 119.9(3) . .
O11 Cl11 O14 109.84(17) . .
O11 Cl11 O12 110.34(19) . .
O14 Cl11 O12 109.28(17) . .
O11 Cl11 O13 109.71(17) . .
O14 Cl11 O13 109.14(16) . .
O12 Cl11 O13 108.50(18) . .
O24 Cl21 O23 113.7(6) . .
O24 Cl21 O21 117.0(5) . .
O23 Cl21 O21 108.7(5) . .
O24 Cl21 O22 108.1(4) . .
O23 Cl21 O22 102.5(5) . .
O21 Cl21 O22 105.5(5) . .
C1S O1S H1S 106(3) . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N11 2.244(3) .
Cd1 N31 2.265(3) 7_556
Cd1 N41 2.311(3) 7_556
Cd1 N21 2.324(3) .
Cd1 Cl1 2.473(3) .
Cd1 Cl1 2.489(3) 7_556
Cl1 Cl1 0.745(4) 7_556
Cl1 Cd1 2.489(3) 7_556
C1 N12 1.449(4) .
C1 N22 1.466(4) .
C1 C3 1.522(5) .
C1 H1 1.0000 .
C2 N32 1.449(4) .
C2 N42 1.457(4) .
C2 C7 1.530(5) .
C2 H2 1.0000 .
C3 C4 1.388(5) .
C3 C8 1.393(5) .
C4 C5 1.389(5) .
C4 H4 0.9500 .
C5 C6 1.388(5) .
C5 H5 0.9500 .
C6 C7 1.384(5) .
C6 H6 0.9500 .
C7 C8 1.386(5) .
C8 H8 0.9500 .
C11 N12 1.361(4) .
C11 C12 1.369(5) .
C11 C14 1.487(5) .
C12 C13 1.391(5) .
C12 H12 0.9500 .
C13 N11 1.338(4) .
C13 C15 1.499(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C21 N22 1.357(4) .
C21 C22 1.366(5) .
C21 C24 1.493(5) .
C22 C23 1.397(5) .
C22 H22 0.9500 .
C23 N21 1.339(4) .
C23 C25 1.491(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C31 N32 1.356(4) .
C31 C32 1.371(5) .
C31 C34 1.493(5) .
C32 C33 1.397(5) .
C32 H32 0.9500 .
C33 N31 1.335(4) .
C33 C35 1.500(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C41 N42 1.358(4) .
C41 C42 1.362(5) .
C41 C44 1.499(5) .
C42 C43 1.401(5) .
C42 H42 0.9500 .
C43 N41 1.340(5) .
C43 C45 1.486(5) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
N11 N12 1.377(4) .
N21 N22 1.374(4) .
N31 N32 1.379(4) .
N31 Cd1 2.265(3) 7_556
N41 N42 1.369(4) .
N41 Cd1 2.311(3) 7_556
Cl11 O11 1.425(3) .
Cl11 O14 1.440(3) .
Cl11 O12 1.440(3) .
Cl11 O13 1.441(3) .
Cl21 O24 1.377(9) .
Cl21 O24 1.377(9) 2_656
Cl21 O23 1.413(9) .
Cl21 O23 1.413(9) 2_656
Cl21 O21 1.440(8) 2_656
Cl21 O21 1.440(8) .
Cl21 O22 1.488(8) 2_656
Cl21 O22 1.488(8) .
O21 O23 0.630(12) 2_656
O22 O24 0.443(14) 2_656
O23 O21 0.630(12) 2_656
O24 O22 0.443(14) 2_656
O1S C1S 1.419(5) .
O1S H1S 0.77(4) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O2S C2S 1.430(11) .
O3S C3S 1.452(13) .
O3S C3S 1.80(5) 2_656
C3S C3S 1.08(8) 2_656
C3S O3S 1.80(5) 2_656
O4S C4S 1.447(13) .
C4S C4S 1.24(8) 2_656
O5S O5S 0.98(7) 2_656
O5S C5S 1.452(13) .
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
O1S H1S O13 0.77(4) 2.10(4) 2.866(4) 173(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_4
N11 Cd1 Cl1 Cd1 59.7(6) . 7_556
N31 Cd1 Cl1 Cd1 -129.9(5) 7_556 7_556
N41 Cd1 Cl1 Cd1 -48.6(5) 7_556 7_556
N21 Cd1 Cl1 Cd1 131.5(5) . 7_556
N12 C1 C3 C4 -27.7(4) . .
N22 C1 C3 C4 -155.1(3) . .
N12 C1 C3 C8 158.7(3) . .
N22 C1 C3 C8 31.2(4) . .
C8 C3 C4 C5 -0.4(5) . .
C1 C3 C4 C5 -174.0(3) . .
C3 C4 C5 C6 0.9(5) . .
C4 C5 C6 C7 -0.7(5) . .
C5 C6 C7 C8 0.0(5) . .
C5 C6 C7 C2 173.9(3) . .
N32 C2 C7 C6 27.2(4) . .
N42 C2 C7 C6 154.4(3) . .
N32 C2 C7 C8 -158.8(3) . .
N42 C2 C7 C8 -31.6(4) . .
C6 C7 C8 C3 0.6(5) . .
C2 C7 C8 C3 -173.6(3) . .
C4 C3 C8 C7 -0.4(5) . .
C1 C3 C8 C7 173.4(3) . .
N12 C11 C12 C13 -0.2(4) . .
C14 C11 C12 C13 -177.9(4) . .
C11 C12 C13 N11 0.1(4) . .
C11 C12 C13 C15 179.3(4) . .
N22 C21 C22 C23 -0.4(4) . .
C24 C21 C22 C23 178.6(4) . .
C21 C22 C23 N21 -0.8(4) . .
C21 C22 C23 C25 179.0(4) . .
N32 C31 C32 C33 0.1(4) . .
C34 C31 C32 C33 179.1(4) . .
C31 C32 C33 N31 -0.5(4) . .
C31 C32 C33 C35 179.2(4) . .
N42 C41 C42 C43 0.4(4) . .
C44 C41 C42 C43 -179.7(4) . .
C41 C42 C43 N41 0.8(4) . .
C41 C42 C43 C45 -178.3(4) . .
C12 C13 N11 N12 0.0(4) . .
C15 C13 N11 N12 -179.2(3) . .
C12 C13 N11 Cd1 -157.2(2) . .
C15 C13 N11 Cd1 23.5(5) . .
N31 Cd1 N11 C13 30.1(3) 7_556 .
N41 Cd1 N11 C13 -54.5(3) 7_556 .
N21 Cd1 N11 C13 129.1(3) . .
Cl1 Cd1 N11 C13 -158.6(3) . .
Cl1 Cd1 N11 C13 -141.4(3) 7_556 .
N31 Cd1 N11 N12 -123.7(2) 7_556 .
N41 Cd1 N11 N12 151.7(2) 7_556 .
N21 Cd1 N11 N12 -24.7(2) . .
Cl1 Cd1 N11 N12 47.6(3) . .
Cl1 Cd1 N11 N12 64.8(3) 7_556 .
C12 C11 N12 N11 0.2(4) . .
C14 C11 N12 N11 178.1(3) . .
C12 C11 N12 C1 177.1(3) . .
C14 C11 N12 C1 -5.0(6) . .
C13 N11 N12 C11 -0.1(4) . .
Cd1 N11 N12 C11 158.8(2) . .
C13 N11 N12 C1 -177.3(3) . .
Cd1 N11 N12 C1 -18.3(4) . .
N22 C1 N12 C11 -107.3(4) . .
C3 C1 N12 C11 124.4(4) . .
N22 C1 N12 N11 69.3(4) . .
C3 C1 N12 N11 -59.0(4) . .
C22 C23 N21 N22 1.5(4) . .
C25 C23 N21 N22 -178.3(3) . .
C22 C23 N21 Cd1 -167.4(2) . .
C25 C23 N21 Cd1 12.8(5) . .
N11 Cd1 N21 C23 -158.6(3) . .
N31 Cd1 N21 C23 -51.4(3) 7_556 .
Cl1 Cd1 N21 C23 68.7(3) . .
Cl1 Cd1 N21 C23 81.5(3) 7_556 .
N11 Cd1 N21 N22 34.0(2) . .
N31 Cd1 N21 N22 141.3(2) 7_556 .
Cl1 Cd1 N21 N22 -98.7(2) . .
Cl1 Cd1 N21 N22 -85.8(2) 7_556 .
C22 C21 N22 N21 1.3(4) . .
C24 C21 N22 N21 -177.8(3) . .
C22 C21 N22 C1 169.7(3) . .
C24 C21 N22 C1 -9.4(6) . .
C23 N21 N22 C21 -1.8(4) . .
Cd1 N21 N22 C21 168.5(2) . .
C23 N21 N22 C1 -171.0(3) . .
Cd1 N21 N22 C1 -0.8(4) . .
N12 C1 N22 C21 136.1(3) . .
C3 C1 N22 C21 -94.9(4) . .
N12 C1 N22 N21 -56.5(4) . .
C3 C1 N22 N21 72.5(4) . .
C32 C33 N31 N32 0.7(4) . .
C35 C33 N31 N32 -179.0(3) . .
C32 C33 N31 Cd1 162.2(2) . 7_556
C35 C33 N31 Cd1 -17.6(5) . 7_556
C32 C31 N32 N31 0.3(4) . .
C34 C31 N32 N31 -178.7(3) . .
C32 C31 N32 C2 -179.2(3) . .
C34 C31 N32 C2 1.8(5) . .
C33 N31 N32 C31 -0.7(4) . .
Cd1 N31 N32 C31 -163.8(2) 7_556 .
C33 N31 N32 C2 178.9(3) . .
Cd1 N31 N32 C2 15.8(4) 7_556 .
N42 C2 N32 C31 111.7(4) . .
C7 C2 N32 C31 -120.3(4) . .
N42 C2 N32 N31 -67.8(4) . .
C7 C2 N32 N31 60.3(4) . .
C42 C43 N41 N42 -1.6(4) . .
C45 C43 N41 N42 177.6(3) . .
C42 C43 N41 Cd1 172.3(2) . 7_556
C45 C43 N41 Cd1 -8.5(5) . 7_556
C42 C41 N42 N41 -1.4(4) . .
C44 C41 N42 N41 178.7(3) . .
C42 C41 N42 C2 -166.9(3) . .
C44 C41 N42 C2 13.2(5) . .
C43 N41 N42 C41 1.9(4) . .
Cd1 N41 N42 C41 -172.5(2) 7_556 .
C43 N41 N42 C2 168.6(3) . .
Cd1 N41 N42 C2 -5.8(4) 7_556 .
N32 C2 N42 C41 -134.9(3) . .
C7 C2 N42 C41 96.8(4) . .
N32 C2 N42 N41 60.7(4) . .
C7 C2 N42 N41 -67.5(4) . .
