#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:12:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179050 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301218.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_4301218
loop_
_publ_author_name
'Fei-Yan Yi'
'Na Zhao'
'Wei Wu'
'Jiang-Gao Mao'
_publ_section_title
;
Syntheses and Crystal Structures of Novel Manganese(II) or Cadmium(II)
Arsonates with Dinuclear Clusters or 1D Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              628
_journal_page_last               637
_journal_paper_doi               10.1021/ic8016535
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C30 H23 As Cd Cl N5 O11'
_chemical_formula_weight         852.30
_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                111.839(4)
_cell_angle_beta                 92.5540(10)
_cell_angle_gamma                101.575(5)
_cell_formula_units_Z            2
_cell_length_a                   10.055(4)
_cell_length_b                   12.654(5)
_cell_length_c                   13.629(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1563.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       'narrow frame method'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12166
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6999
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0447
_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)+(0.0418P)²+1.3901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                5456
_reflns_number_total             6999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8016535_si_002_5.cif
_cod_data_source_block           c5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4301218
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.46349(3) 0.61427(2) 0.39445(2) 0.03542(10) Uani 1 1 d . . .
As1 As -0.71327(4) 0.56566(4) 0.56008(3) 0.03680(11) Uani 1 1 d . . .
N1 N -0.3579(3) 0.8126(3) 0.4424(3) 0.0427(8) Uani 1 1 d . . .
N2 N -0.6143(3) 0.7057(3) 0.3309(3) 0.0411(8) Uani 1 1 d . . .
N3 N -0.5763(3) 0.4290(3) 0.2645(3) 0.0405(8) Uani 1 1 d . . .
N4 N -0.3650(3) 0.5789(3) 0.2285(3) 0.0405(8) Uani 1 1 d . . .
C1 C -0.2367(6) 1.0419(4) 0.4762(5) 0.0731(17) Uani 1 1 d . . .
H1A H -0.1951 1.1186 0.4870 0.088 Uiso 1 1 calc R . .
C2 C -0.3632(6) 0.9872(4) 0.4125(4) 0.0591(13) Uani 1 1 d . . .
C3 C -0.4384(9) 1.0469(5) 0.3657(5) 0.085(2) Uani 1 1 d . . .
H3A H -0.4002 1.1239 0.3754 0.102 Uiso 1 1 calc R . .
C4 C -0.5608(8) 0.9936(5) 0.3093(5) 0.0815(19) Uani 1 1 d . . .
H4A H -0.6052 1.0334 0.2782 0.098 Uiso 1 1 calc R . .
C5 C -0.6270(6) 0.8760(4) 0.2947(4) 0.0579(13) Uani 1 1 d . . .
C6 C -0.7614(6) 0.8179(6) 0.2432(4) 0.0743(17) Uani 1 1 d . . .
H6A H -0.8113 0.8542 0.2118 0.089 Uiso 1 1 calc R . .
C7 C -0.8177(6) 0.7102(6) 0.2392(4) 0.0733(16) Uani 1 1 d . . .
H7A H -0.9074 0.6732 0.2075 0.088 Uiso 1 1 calc R . .
C8 C -0.7414(5) 0.6554(5) 0.2825(4) 0.0579(12) Uani 1 1 d . . .
H8A H -0.7805 0.5802 0.2776 0.069 Uiso 1 1 calc R . .
C9 C -0.5575(4) 0.8151(4) 0.3393(3) 0.0410(9) Uani 1 1 d . . .
C10 C -0.4226(4) 0.8720(3) 0.3989(3) 0.0422(9) Uani 1 1 d . . .
C11 C -0.2381(5) 0.8676(4) 0.5025(4) 0.0585(13) Uani 1 1 d . . .
H11A H -0.1948 0.8266 0.5330 0.070 Uiso 1 1 calc R . .
C12 C -0.1738(5) 0.9821(5) 0.5226(5) 0.0720(16) Uani 1 1 d . . .
H12A H -0.0904 1.0177 0.5662 0.086 Uiso 1 1 calc R . .
C13 C -0.7085(6) 0.2178(4) 0.1027(4) 0.0710(15) Uani 1 1 d . . .
H13A H -0.7548 0.1476 0.0488 0.085 Uiso 1 1 calc R . .
C14 C -0.6011(5) 0.2910(4) 0.0810(3) 0.0491(11) Uani 1 1 d . . .
C15 C -0.5512(6) 0.2619(5) -0.0198(4) 0.0610(13) Uani 1 1 d . . .
H15A H -0.5935 0.1917 -0.0756 0.073 Uiso 1 1 calc R . .
C16 C -0.4450(6) 0.3334(4) -0.0359(4) 0.0601(13) Uani 1 1 d . . .
H16A H -0.4146 0.3115 -0.1025 0.072 Uiso 1 1 calc R . .
C17 C -0.3773(5) 0.4423(4) 0.0468(3) 0.0483(10) Uani 1 1 d . . .
C18 C -0.2660(5) 0.5214(5) 0.0330(4) 0.0603(13) Uani 1 1 d . . .
H18A H -0.2319 0.5028 -0.0321 0.072 Uiso 1 1 calc R . .
C19 C -0.2095(5) 0.6241(5) 0.1148(4) 0.0591(13) Uani 1 1 d . . .
H19A H -0.1373 0.6770 0.1058 0.071 Uiso 1 1 calc R . .
C20 C -0.2595(5) 0.6504(4) 0.2125(4) 0.0511(11) Uani 1 1 d . . .
H20A H -0.2179 0.7205 0.2686 0.061 Uiso 1 1 calc R . .
C21 C -0.4238(4) 0.4759(4) 0.1472(3) 0.0381(9) Uani 1 1 d . . .
C22 C -0.5374(4) 0.3976(3) 0.1654(3) 0.0392(9) Uani 1 1 d . . .
C23 C -0.6773(5) 0.3550(4) 0.2812(4) 0.0557(12) Uani 1 1 d . . .
H23A H -0.7036 0.3754 0.3492 0.067 Uiso 1 1 calc R . .
C24 C -0.7459(6) 0.2486(4) 0.2025(5) 0.0715(16) Uani 1 1 d . . .
H24A H -0.8163 0.1992 0.2176 0.086 Uiso 1 1 calc R . .
C25 C -0.7300(6) 0.6655(4) 0.7052(3) 0.033(2) Uani 0.590(5) 1 d PG A 1
C26 C -0.8473(5) 0.6381(4) 0.7496(4) 0.0438(18) Uani 0.590(5) 1 d PG A 1
H26A H -0.9154 0.5714 0.7109 0.053 Uiso 0.590(5) 1 calc PR A 1
C27 C -0.8628(5) 0.7105(5) 0.8519(4) 0.046(2) Uani 0.590(5) 1 d PGD A 1
C28 C -0.7609(6) 0.8103(5) 0.9097(3) 0.044(2) Uani 0.590(5) 1 d PGD A 1
C29 C -0.6436(5) 0.8376(4) 0.8653(4) 0.0447(18) Uani 0.590(5) 1 d PG A 1
H29A H -0.5755 0.9044 0.9040 0.054 Uiso 0.590(5) 1 calc PR A 1
C30 C -0.6282(5) 0.7652(5) 0.7631(4) 0.0424(18) Uani 0.590(5) 1 d PG A 1
H30A H -0.5497 0.7835 0.7334 0.051 Uiso 0.590(5) 1 calc PR A 1
N5 N -0.9755(8) 0.6733(7) 0.8990(6) 0.073(2) Uani 0.590(5) 1 d PD A 1
O4 O -1.0519(8) 0.5777(7) 0.8500(6) 0.109(3) Uani 0.590(5) 1 d PD A 1
O5 O -0.9928(11) 0.7424(9) 0.9889(7) 0.106(4) Uani 0.590(5) 1 d PD A 1
O6 O -0.7667(8) 0.8887(6) 1.0074(5) 0.0625(19) Uani 0.590(5) 1 d PD A 1
H6B H -0.8370 0.8661 1.0294 0.094 Uiso 0.590(5) 1 calc PR A 1
C25' C -0.7804(7) 0.6324(7) 0.6919(5) 0.034(3) Uani 0.410(5) 1 d PG A 2
C26' C -0.8984(7) 0.5739(6) 0.7163(6) 0.052(3) Uani 0.410(5) 1 d PG A 2
H26B H -0.9488 0.5026 0.6661 0.063 Uiso 0.410(5) 1 calc PR A 2
C27' C -0.9411(7) 0.6219(7) 0.8156(6) 0.060(3) Uani 0.410(5) 1 d PG A 2
H27A H -1.0200 0.5828 0.8320 0.072 Uiso 0.410(5) 1 calc PR A 2
C28' C -0.8657(9) 0.7285(8) 0.8906(5) 0.053(4) Uani 0.410(5) 1 d PGD A 2
C29' C -0.7477(8) 0.7870(6) 0.8662(5) 0.035(3) Uani 0.410(5) 1 d PGD A 2
C30' C -0.7051(6) 0.7390(6) 0.7668(6) 0.037(2) Uani 0.410(5) 1 d PG A 2
H30B H -0.6261 0.7781 0.7505 0.044 Uiso 0.410(5) 1 calc PR A 2
N5' N -0.6668(10) 0.8954(8) 0.9428(7) 0.050(3) Uani 0.410(5) 1 d PD A 2
O4' O -0.7033(12) 0.9396(9) 1.0340(7) 0.067(3) Uani 0.410(5) 1 d PD A 2
O5' O -0.5628(9) 0.9414(7) 0.9161(7) 0.075(3) Uani 0.410(5) 1 d PD A 2
O6' O -0.9233(14) 0.7691(12) 0.9822(9) 0.084(4) Uani 0.410(5) 1 d PD A 2
H6'A H -0.8757 0.8328 1.0224 0.126 Uiso 0.410(5) 1 calc PR A 2
O1 O -0.5658(3) 0.6338(3) 0.5394(2) 0.0504(7) Uani 1 1 d . A .
O2 O -0.7236(3) 0.4269(2) 0.5428(2) 0.0421(6) Uani 1 1 d . . .
O3 O -0.8434(3) 0.5557(3) 0.4687(3) 0.0590(9) Uani 1 1 d . A .
H3B H -0.8836 0.6077 0.4958 0.089 Uiso 1 1 calc R . .
Cl1 Cl -0.93875(12) 1.00286(10) 0.78690(10) 0.0563(3) Uani 1 1 d . . .
O11 O -0.9245(8) 1.0927(5) 0.7487(6) 0.164(3) Uani 1 1 d . . .
O12 O -0.9708(7) 0.8941(4) 0.7058(5) 0.154(3) Uani 1 1 d . . .
O13 O -1.0380(9) 1.0133(5) 0.8491(7) 0.223(5) Uani 1 1 d . . .
O14 O -0.8164(9) 1.0216(8) 0.8369(8) 0.252(5) Uani 1 1 d . . .
O1W O -1.0033(3) 0.7033(3) 0.5156(3) 0.0724(11) Uani 1 1 d . . .
H1WA H -0.9849 0.7551 0.5787 0.109 Uiso 1 1 d R . .
H1WB H -1.0846 0.6628 0.5065 0.109 Uiso 1 1 d R . .
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'
As As 0.0499 2.0058 '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
_geom_angle_publ_flag
O1 Cd1 O2 94.54(11) . 2_466 ?
O1 Cd1 N1 97.51(12) . . ?
O2 Cd1 N1 93.83(11) 2_466 . ?
O1 Cd1 N3 105.84(11) . . ?
O2 Cd1 N3 101.51(11) 2_466 . ?
N1 Cd1 N3 150.73(12) . . ?
O1 Cd1 N2 92.44(12) . . ?
O2 Cd1 N2 163.74(11) 2_466 . ?
N1 Cd1 N2 70.68(12) . . ?
N3 Cd1 N2 90.64(12) . . ?
O1 Cd1 N4 175.55(11) . . ?
O2 Cd1 N4 86.97(11) 2_466 . ?
N1 Cd1 N4 86.55(12) . . ?
N3 Cd1 N4 69.73(11) . . ?
N2 Cd1 N4 87.18(11) . . ?
O1 As1 O2 114.90(14) . . ?
O1 As1 O3 110.24(16) . . ?
O2 As1 O3 103.30(15) . . ?
O1 As1 C25' 119.2(3) . . ?
O2 As1 C25' 104.8(3) . . ?
O3 As1 C25' 102.6(3) . . ?
O1 As1 C25 102.5(2) . . ?
O2 As1 C25 113.5(2) . . ?
O3 As1 C25 112.7(2) . . ?
C25' As1 C25 16.7(2) . . ?
C11 N1 C10 118.5(4) . . ?
C11 N1 Cd1 125.3(3) . . ?
C10 N1 Cd1 116.0(3) . . ?
C8 N2 C9 119.1(4) . . ?
C8 N2 Cd1 126.0(3) . . ?
C9 N2 Cd1 114.8(3) . . ?
C23 N3 C22 117.8(4) . . ?
C23 N3 Cd1 124.3(3) . . ?
C22 N3 Cd1 117.8(3) . . ?
C20 N4 C21 118.7(4) . . ?
C20 N4 Cd1 125.8(3) . . ?
C21 N4 Cd1 115.5(3) . . ?
C12 C1 C2 119.9(5) . . ?
C12 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
C1 C2 C10 118.2(5) . . ?
C1 C2 C3 122.8(5) . . ?
C10 C2 C3 119.0(5) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 122.0(5) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C9 C5 C6 116.5(5) . . ?
C9 C5 C4 118.6(5) . . ?
C6 C5 C4 124.8(5) . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
N2 C8 C7 122.6(5) . . ?
N2 C8 H8A 118.7 . . ?
C7 C8 H8A 118.7 . . ?
N2 C9 C5 122.0(4) . . ?
N2 C9 C10 118.4(3) . . ?
C5 C9 C10 119.6(4) . . ?
N1 C10 C2 121.5(4) . . ?
N1 C10 C9 118.8(4) . . ?
C2 C10 C9 119.7(4) . . ?
N1 C11 C12 123.8(5) . . ?
N1 C11 H11A 118.1 . . ?
C12 C11 H11A 118.1 . . ?
C1 C12 C11 118.0(5) . . ?
C1 C12 H12A 121.0 . . ?
C11 C12 H12A 121.0 . . ?
C24 C13 C14 120.4(5) . . ?
C24 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C22 117.1(4) . . ?
C13 C14 C15 123.6(5) . . ?
C22 C14 C15 119.3(4) . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16A 119.3 . . ?
C17 C16 H16A 119.3 . . ?
C21 C17 C18 117.1(4) . . ?
C21 C17 C16 119.4(4) . . ?
C18 C17 C16 123.4(4) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
N4 C20 C19 122.4(5) . . ?
N4 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
N4 C21 C17 122.2(4) . . ?
N4 C21 C22 118.5(3) . . ?
C17 C21 C22 119.2(4) . . ?
N3 C22 C14 122.5(4) . . ?
N3 C22 C21 118.3(4) . . ?
C14 C22 C21 119.1(4) . . ?
N3 C23 C24 123.3(5) . . ?
N3 C23 H23A 118.3 . . ?
C24 C23 H23A 118.3 . . ?
C13 C24 C23 118.8(5) . . ?
C13 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 As1 119.3(3) . . ?
C30 C25 As1 120.7(3) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 N5 118.4(5) . . ?
C28 C27 N5 121.2(5) . . ?
O6 C28 C29 114.7(5) . . ?
O6 C28 C27 125.3(5) . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
O4 N5 O5 123.5(8) . . ?
O4 N5 C27 118.7(7) . . ?
O5 N5 C27 117.8(7) . . ?
C28 O6 H6B 109.5 . . ?
C26' C25' C30' 120.0 . . ?
C26' C25' As1 121.2(4) . . ?
C30' C25' As1 118.7(4) . . ?
C27' C26' C25' 120.0 . . ?
C27' C26' H26B 120.0 . . ?
C25' C26' H26B 120.0 . . ?
C26' C27' C28' 120.0 . . ?
C26' C27' H27A 120.0 . . ?
C28' C27' H27A 120.0 . . ?
O6' C28' C29' 125.9(8) . . ?
O6' C28' C27' 114.0(8) . . ?
C29' C28' C27' 120.0 . . ?
C28' C29' C30' 120.0 . . ?
C28' C29' N5' 121.1(6) . . ?
C30' C29' N5' 118.9(6) . . ?
C29' C30' C25' 120.0 . . ?
C29' C30' H30B 120.0 . . ?
C25' C30' H30B 120.0 . . ?
O5' N5' O4' 122.8(10) . . ?
O5' N5' C29' 117.5(9) . . ?
O4' N5' C29' 119.7(9) . . ?
C28' O6' H6'A 109.5 . . ?
As1 O1 Cd1 133.26(17) . . ?
As1 O2 Cd1 116.96(14) . 2_466 ?
As1 O3 H3B 109.5 . . ?
O14 Cl1 O13 114.6(7) . . ?
O14 Cl1 O12 109.7(5) . . ?
O13 Cl1 O12 109.6(4) . . ?
O14 Cl1 O11 103.0(6) . . ?
O13 Cl1 O11 107.8(5) . . ?
O12 Cl1 O11 112.1(4) . . ?
H1WA O1W H1WB 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.223(3) . ?
Cd1 O2 2.263(3) 2_466 ?
Cd1 N1 2.346(3) . ?
Cd1 N3 2.363(3) . ?
Cd1 N2 2.392(3) . ?
Cd1 N4 2.433(3) . ?
As1 O1 1.651(3) . ?
As1 O2 1.664(3) . ?
As1 O3 1.718(3) . ?
As1 C25' 1.898(5) . ?
As1 C25 1.948(4) . ?
N1 C11 1.326(5) . ?
N1 C10 1.354(5) . ?
N2 C8 1.326(5) . ?
N2 C9 1.348(5) . ?
N3 C23 1.326(5) . ?
N3 C22 1.359(5) . ?
N4 C20 1.332(5) . ?
N4 C21 1.354(5) . ?
C1 C12 1.373(8) . ?
C1 C2 1.397(8) . ?
C1 H1A 0.9300 . ?
C2 C10 1.398(6) . ?
C2 C3 1.447(8) . ?
C3 C4 1.326(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.437(8) . ?
C4 H4A 0.9300 . ?
C5 C9 1.407(6) . ?
C5 C6 1.411(8) . ?
C6 C7 1.347(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.376(7) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.447(6) . ?
C11 C12 1.380(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C24 1.361(8) . ?
C13 C14 1.394(7) . ?
C13 H13A 0.9300 . ?
C14 C22 1.409(6) . ?
C14 C15 1.426(6) . ?
C15 C16 1.337(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.425(7) . ?
C16 H16A 0.9300 . ?
C17 C21 1.406(6) . ?
C17 C18 1.414(7) . ?
C18 C19 1.351(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.390(7) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.450(6) . ?
C23 C24 1.388(7) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9300 . ?
C27 C28 1.3900 . ?
C27 N5 1.413(8) . ?
C28 O6 1.344(7) . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
N5 O4 1.216(9) . ?
N5 O5 1.256(10) . ?
O6 H6B 0.8200 . ?
C25' C26' 1.3900 . ?
C25' C30' 1.3900 . ?
C26' C27' 1.3900 . ?
C26' H26B 0.9300 . ?
C27' C28' 1.3900 . ?
C27' H27A 0.9300 . ?
C28' O6' 1.365(11) . ?
C28' C29' 1.3900 . ?
C29' C30' 1.3900 . ?
C29' N5' 1.430(10) . ?
C30' H30B 0.9300 . ?
N5' O5' 1.230(11) . ?
N5' O4' 1.264(11) . ?
O6' H6'A 0.8200 . ?
O2 Cd1 2.263(3) 2_466 ?
O3 H3B 0.8200 . ?
Cl1 O14 1.312(6) . ?
Cl1 O13 1.333(6) . ?
Cl1 O12 1.370(5) . ?
Cl1 O11 1.402(6) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
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
O6 H6B O5 0.82 1.87 2.564(11) 141.2 .
O6' H6'A O4' 0.82 1.93 2.620(16) 140.8 .
O3 H3B O1W 0.82 1.83 2.625(4) 162.4 .
O1W H1WA O12 0.85 1.93 2.759(6) 164.5 .
O1W H1WB O2 0.85 1.97 2.811(4) 168.1 2_366
