# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_2
_audit_creation_date             2014-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H22 As3 Co N9 O9, H2 O'
_chemical_formula_sum            'C24 H24 As3 Co N9 O10'
_chemical_formula_weight         882.21
_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 0.0033 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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.019(2)
_cell_length_b                   12.676(3)
_cell_length_c                   21.167(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.13(3)
_cell_angle_gamma                90.00
_cell_volume                     2927.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.98
_exptl_absorpt_coefficient_mu    4.026
_exptl_absorpt_correction_T_max  0.4998
_exptl_absorpt_correction_T_min  0.2958
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   Sphere
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1747
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17467
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4862
_reflns_number_total             5440
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.054
_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)+(0.0374P)²+2.6701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0700
_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
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1WA
 0.85 with sigma of 0.01
 O1W-H1WB
 0.85 with sigma of 0.01
 H1WA-H1WB
 1.34 with sigma of 0.02
 O22-H22
 0.84 with sigma of 0.01
 H33-H22_$3
 2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O13') \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(As1B)=1-FVAR(1)
 Sof(As1A)=FVAR(1)
 Sof(O13')=1-FVAR(2)
 Sof(O13)=Sof(H13)=FVAR(2)
 Sof(O12')=1-FVAR(3)
 Sof(O12)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21),
 C22(H22A), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
 C34(H34), C35(H35), C37(H37), C38(H38)
5.b Tetrahedral OH refined with riding coordinates:
 O13(H13), O23(H23), O33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_refinement_flags_posn
_atom_site_refinement_flags_adp
As1A As 0.75077(4) 0.68055(8) -0.00939(2) 0.0164(2) Uani 0.835(3) d A 1 . .
As1B As 0.7310(2) 0.7354(4) -0.02524(16) 0.0221(11) Uani 0.165(3) d A 2 . .
As21 As 1.06034(2) 0.82756(2) 0.272673(12) 0.01692(8) Uani 1 d A . . .
As31 As 0.79593(2) 1.54702(2) 0.191542(12) 0.01708(8) Uani 1 d A . . .
Co1 Co 0.89647(3) 0.77937(3) 0.123228(16) 0.01423(9) Uani 1 d . . . .
O1W O 0.2900(3) 0.9913(3) 0.02410(16) 0.0780(11) Uani 1 d . . D .
H1WA H 0.2126(11) 0.991(5) 0.022(3) 0.117 Uiso 1 d . . DR .
H1WB H 0.299(5) 1.028(4) -0.0088(18) 0.117 Uiso 1 d . . DR .
O11 O 0.83683(17) 0.77864(14) 0.02573(9) 0.0214(4) Uani 1 d . . . .
O12 O 0.7468(2) 0.6799(2) -0.08816(11) 0.0310(8) Uani 0.888(7) d A 1 . .
O12' O 0.7679(12) 0.6189(11) -0.0561(7) 0.008(5) Uiso 0.112(7) d A 2 . U
O13 O 0.8176(2) 0.56068(17) 0.01380(11) 0.0249(7) Uani 0.858(6) d A 1 . .
H13 H 0.8310 0.5577 0.0538 0.037 Uiso 0.858(6) calc A 1 R .
O13' O 0.7133(13) 0.8204(11) -0.0880(6) 0.025(4) Uani 0.142(6) d A 2 . U
O21 O 0.94271(17) 0.78212(15) 0.22287(9) 0.0229(4) Uani 1 d . . . .
O22 O 1.0803(2) 0.7433(2) 0.33479(11) 0.0365(5) Uani 1 d . . D .
O23 O 1.03837(19) 0.95170(16) 0.29911(11) 0.0343(5) Uani 1 d . . . .
H23 H 0.9644 0.9685 0.2894 0.051 Uiso 1 calc A . R .
O31 O 0.81893(17) 1.62856(14) 0.13276(9) 0.0208(4) Uani 1 d . . . .
O32 O 0.65629(18) 1.55156(15) 0.21306(10) 0.0273(5) Uani 1 d . . . .
O33 O 0.89774(19) 1.57719(16) 0.25879(9) 0.0289(5) Uani 1 d . . . .
H33 H 0.9224 1.6395 0.2562 0.043 Uiso 1 calc . . DR .
N11 N 0.0683(2) 0.71236(17) 0.10628(11) 0.0188(5) Uani 1 d . . . .
N12 N 0.0967(2) 0.61100(18) 0.12769(13) 0.0293(6) Uani 1 d . . . .
N13 N 0.2414(2) 0.66697(17) 0.07428(11) 0.0195(5) Uani 1 d . . . .
N21 N 1.7173(2) 0.84439(18) 0.13400(11) 0.0197(5) Uani 1 d . . . .
N22 N 1.6658(2) 0.9288(2) 0.09836(12) 0.0288(6) Uani 1 d . . . .
N23 N 1.5323(2) 0.86811(18) 0.15683(11) 0.0204(5) Uani 1 d . . . .
N31 N 0.9639(2) 0.93679(17) 0.11848(11) 0.0202(5) Uani 1 d . . . .
N32 N 1.0313(2) 0.97686(18) 0.07311(11) 0.0235(5) Uani 1 d A . . .
N33 N 0.9473(2) 1.10799(17) 0.11940(11) 0.0194(5) Uani 1 d . . . .
C11 C 0.1554(2) 0.7436(2) 0.07502(13) 0.0196(5) Uani 1 d . . . .
H11 H 0.1584 0.8108 0.0554 0.024 Uiso 1 calc . . R .
C12 C 0.1989(3) 0.5863(2) 0.10773(16) 0.0313(7) Uani 1 d . . . .
H12 H 0.2391 0.5203 0.1154 0.038 Uiso 1 calc . . R .
C13 C 0.3566(2) 0.6704(2) 0.05035(13) 0.0220(6) Uani 1 d A . . .
C14 C 0.3840(3) 0.7510(3) 0.01149(18) 0.0424(9) Uani 1 d . . . .
H14 H 0.3248 0.8037 -0.0024 0.051 Uiso 1 calc . . R .
C15 C 0.5009(3) 0.7541(3) -0.00737(18) 0.0445(9) Uani 1 d A . . .
H15 H 0.5214 0.8099 -0.0339 0.053 Uiso 1 calc . . R .
C16 C 0.5861(3) 0.6778(3) 0.01196(14) 0.0295(7) Uani 1 d . . . .
C17 C 0.5555(3) 0.5958(3) 0.04904(15) 0.0346(7) Uani 1 d A . . .
H17 H 0.6131 0.5411 0.0611 0.041 Uiso 1 calc . . R .
C18 C 0.4416(3) 0.5923(3) 0.06897(15) 0.0309(7) Uani 1 d . . . .
H18 H 0.4217 0.5362 0.0955 0.037 Uiso 1 calc A . R .
C21 C 1.6363(2) 0.8096(2) 0.16793(13) 0.0201(5) Uani 1 d . . . .
H21 H 1.6481 0.7514 0.1964 0.024 Uiso 1 calc . . R .
C22 C 1.5565(3) 0.9406(2) 0.11324(15) 0.0311(7) Uani 1 d . . . .
H22A H 1.5004 0.9934 0.0958 0.037 Uiso 1 calc . . R .
C23 C 1.4229(2) 0.8578(2) 0.18521(13) 0.0208(6) Uani 1 d A . . .
C24 C 1.3918(3) 0.7606(2) 0.20812(13) 0.0236(6) Uani 1 d . . . .
H24 H 1.4425 0.7008 0.2051 0.028 Uiso 1 calc . . R .
C25 C 1.2851(2) 0.7523(2) 0.23551(13) 0.0222(6) Uani 1 d A . . .
H25 H 1.2630 0.6866 0.2522 0.027 Uiso 1 calc . . R .
C26 C 1.2104(2) 0.8405(2) 0.23846(12) 0.0187(5) Uani 1 d . . . .
C27 C 1.2437(2) 0.9370(2) 0.21563(14) 0.0234(6) Uani 1 d A . . .
H27 H 1.1926 0.9968 0.2180 0.028 Uiso 1 calc . . R .
C28 C 1.3511(3) 0.9467(2) 0.18941(14) 0.0252(6) Uani 1 d . . . .
H28 H 1.3753 1.0131 0.1745 0.030 Uiso 1 calc A . R .
C31 C 0.9157(2) 1.0156(2) 0.14503(13) 0.0201(5) Uani 1 d A . . .
H31 H 0.8655 1.0095 0.1778 0.024 Uiso 1 calc . . R .
C32 C 1.0196(3) 1.0787(2) 0.07491(13) 0.0236(6) Uani 1 d A . . .
H32 H 1.0565 1.1266 0.0488 0.028 Uiso 1 calc . . R .
C33 C 0.9091(2) 1.2110(2) 0.13476(13) 0.0195(5) Uani 1 d A . . .
C34 C 0.7960(3) 1.2238(2) 0.15431(15) 0.0277(7) Uani 1 d . . . .
H34 H 0.7427 1.1652 0.1559 0.033 Uiso 1 calc A . R .
C35 C 0.7607(3) 1.3240(2) 0.17178(16) 0.0301(7) Uani 1 d A . . .
H35 H 0.6835 1.3342 0.1859 0.036 Uiso 1 calc . . R .
C36 C 0.8389(2) 1.40808(19) 0.16844(12) 0.0186(5) Uani 1 d . . . .
C37 C 0.9512(3) 1.3941(2) 0.14790(16) 0.0288(7) Uani 1 d A . . .
H37 H 1.0037 1.4529 0.1453 0.035 Uiso 1 calc . . R .
C38 C 0.9875(3) 1.2947(2) 0.13111(15) 0.0282(7) Uani 1 d . . . .
H38 H 1.0650 1.2844 0.1173 0.034 Uiso 1 calc A . R .
H22 H 1.0748(14) 0.700(4) 0.305(2) 0.15(3) Uiso 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
As1A O11 1.6729(19) . ?
As1A O12 1.662(2) . ?
As1A O13 1.729(2) . ?
As1A C16 1.931(3) . ?
As1B O11 1.572(3) . ?
As1B O12' 1.687(14) . ?
As1B O13' 1.701(14) . ?
As1B C16 2.014(4) . ?
As21 O21 1.6543(19) . ?
As21 O22 1.684(2) . ?
As21 O23 1.699(2) . ?
As21 C26 1.904(3) . ?
As21 H22 1.75(7) . ?
As31 O31 1.6642(18) . ?
As31 O32 1.6664(19) . ?
As31 O33 1.726(2) . ?
As31 C36 1.906(3) . ?
Co1 O11 2.0754(19) . ?
Co1 O21 2.0989(19) . ?
Co1 O31 2.1152(18) 1_545 ?
Co1 N11 2.152(2) 1_655 ?
Co1 N21 2.181(2) 1_455 ?
Co1 N31 2.137(2) . ?
O1W H1WA 0.848(10) . ?
O1W H1WB 0.853(10) . ?
O13 H13 0.8400 . ?
O22 H22 0.832(10) . ?
O23 H23 0.8400 . ?
O31 Co1 2.1152(18) 1_565 ?
O33 H33 0.8400 . ?
N11 Co1 2.152(2) 1_455 ?
N11 N12 1.383(3) . ?
N11 C11 1.302(3) . ?
N12 C12 1.296(4) . ?
N13 C11 1.359(3) . ?
N13 C12 1.364(4) . ?
N13 C13 1.432(3) . ?
N21 Co1 2.181(2) 1_655 ?
N21 N22 1.384(3) . ?
N21 C21 1.300(4) . ?
N22 C22 1.296(4) . ?
N23 C21 1.358(3) . ?
N23 C22 1.355(4) . ?
N23 C23 1.427(3) . ?
N31 N32 1.391(3) . ?
N31 C31 1.296(3) . ?
N32 C32 1.299(4) . ?
N33 C31 1.357(3) . ?
N33 C32 1.368(3) . ?
N33 C33 1.424(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.372(4) . ?
C13 C18 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.403(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(5) . ?
C16 C17 1.373(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.385(4) . ?
C23 C28 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(4) . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.377(4) . ?
C33 C38 1.377(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(4) . ?
C36 C37 1.379(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 As1A O13 109.57(11) . . ?
O11 As1A C16 113.69(11) . . ?
O12 As1A O11 112.48(12) . . ?
O12 As1A O13 103.30(12) . . ?
O12 As1A C16 110.04(12) . . ?
O13 As1A C16 107.11(13) . . ?
O11 As1B O12' 112.0(6) . . ?
O11 As1B O13' 107.9(5) . . ?
O11 As1B C16 114.2(2) . . ?
O12' As1B O13' 105.1(7) . . ?
O12' As1B C16 94.7(5) . . ?
O13' As1B C16 121.7(5) . . ?
O21 As21 O22 106.30(11) . . ?
O21 As21 O23 113.40(10) . . ?
O21 As21 C26 115.60(10) . . ?
O21 As21 H22 87.0(5) . . ?
O22 As21 O23 109.83(12) . . ?
O22 As21 C26 109.10(12) . . ?
O22 As21 H22 27.9(8) . . ?
O23 As21 C26 102.55(11) . . ?
O23 As21 H22 137.3(9) . . ?
C26 As21 H22 101.1(7) . . ?
O31 As31 O32 115.28(10) . . ?
O31 As31 O33 109.21(10) . . ?
O31 As31 C36 108.20(10) . . ?
O32 As31 O33 106.53(11) . . ?
O32 As31 C36 112.02(10) . . ?
O33 As31 C36 105.08(11) . . ?
O11 Co1 O21 175.58(7) . . ?
O11 Co1 O31 90.89(7) . 1_545 ?
O11 Co1 N11 89.70(8) . 1_655 ?
O11 Co1 N21 86.66(8) . 1_455 ?
O11 Co1 N31 91.19(8) . . ?
O21 Co1 O31 87.88(7) . 1_545 ?
O21 Co1 N11 94.58(8) . 1_655 ?
O21 Co1 N21 89.04(8) . 1_455 ?
O21 Co1 N31 89.72(8) . . ?
O31 Co1 N11 92.07(8) 1_545 1_655 ?
O31 Co1 N21 87.00(8) 1_545 1_455 ?
O31 Co1 N31 175.15(8) 1_545 . ?
N11 Co1 N21 176.22(9) 1_655 1_455 ?
N31 Co1 N11 92.33(8) . 1_655 ?
N31 Co1 N21 88.74(8) . 1_455 ?
H1WA O1W H1WB 102(2) . . ?
As1A O11 Co1 121.67(10) . . ?
As1B O11 As1A 27.9(2) . . ?
As1B O11 Co1 141.64(18) . . ?
As1A O13 H13 109.5 . . ?
As21 O21 Co1 134.68(11) . . ?
As21 O22 H22 81(5) . . ?
As21 O23 H23 109.5 . . ?
As31 O31 Co1 137.64(11) . 1_565 ?
As31 O33 H33 109.5 . . ?
N12 N11 Co1 118.38(16) . 1_455 ?
C11 N11 Co1 133.95(19) . 1_455 ?
C11 N11 N12 107.5(2) . . ?
C12 N12 N11 106.5(2) . . ?
C11 N13 C12 103.8(2) . . ?
C11 N13 C13 129.6(2) . . ?
C12 N13 C13 126.4(2) . . ?
N22 N21 Co1 122.88(17) . 1_655 ?
C21 N21 Co1 129.21(19) . 1_655 ?
C21 N21 N22 107.6(2) . . ?
C22 N22 N21 106.3(2) . . ?
C21 N23 C23 128.3(2) . . ?
C22 N23 C21 104.2(2) . . ?
C22 N23 C23 127.5(2) . . ?
N32 N31 Co1 126.65(16) . . ?
C31 N31 Co1 122.19(18) . . ?
C31 N31 N32 108.0(2) . . ?
C32 N32 N31 106.1(2) . . ?
C31 N33 C32 104.4(2) . . ?
C31 N33 C33 126.8(2) . . ?
C32 N33 C33 128.7(2) . . ?
N11 C11 N13 110.7(2) . . ?
N11 C11 H11 124.6 . . ?
N13 C11 H11 124.6 . . ?
N12 C12 N13 111.5(3) . . ?
N12 C12 H12 124.3 . . ?
N13 C12 H12 124.3 . . ?
C14 C13 N13 121.0(3) . . ?
C14 C13 C18 120.5(3) . . ?
C18 C13 N13 118.5(3) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
As1A C16 As1B 22.94(15) . . ?
C15 C16 As1A 123.0(2) . . ?
C15 C16 As1B 100.1(3) . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 As1A 117.5(2) . . ?
C17 C16 As1B 140.4(3) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
N21 C21 N23 110.4(2) . . ?
N21 C21 H21 124.8 . . ?
N23 C21 H21 124.8 . . ?
N22 C22 N23 111.5(3) . . ?
N22 C22 H22A 124.2 . . ?
N23 C22 H22A 124.2 . . ?
C24 C23 N23 119.6(2) . . ?
C24 C23 C28 121.9(3) . . ?
C28 C23 N23 118.4(2) . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.7(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 As21 119.8(2) . . ?
C27 C26 As21 119.8(2) . . ?
C27 C26 C25 120.4(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 120.6 . . ?
C27 C28 C23 118.8(3) . . ?
C27 C28 H28 120.6 . . ?
N31 C31 N33 110.4(2) . . ?
N31 C31 H31 124.8 . . ?
N33 C31 H31 124.8 . . ?
N32 C32 N33 111.1(2) . . ?
N32 C32 H32 124.5 . . ?
N33 C32 H32 124.5 . . ?
C34 C33 N33 119.1(2) . . ?
C38 C33 N33 119.0(2) . . ?
C38 C33 C34 121.8(2) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 As31 121.4(2) . . ?
C35 C36 C37 120.8(2) . . ?
C37 C36 As31 117.8(2) . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 118.7(3) . . ?
C33 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?

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
O13 H13 O31 0.84 1.92 2.659(3) 146.4 1_545
O23 H23 O32 0.84 1.69 2.473(3) 153.9 2_645
O33 H33 O21 0.84 1.96 2.771(3) 160.6 1_565

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
As1A C16 C17 C18 176.4(2) . . . . ?
As1B C16 C17 C18 173.4(3) . . . . ?
As21 C26 C27 C28 -178.6(2) . . . . ?
As31 C36 C37 C38 179.4(2) . . . . ?
Co1 N11 N12 C12 175.3(2) 1_455 . . . ?
Co1 N11 C11 N13 -174.69(18) 1_455 . . . ?
Co1 N21 N22 C22 174.9(2) 1_655 . . . ?
Co1 N21 C21 N23 -174.50(17) 1_655 . . . ?
Co1 N31 N32 C32 160.1(2) . . . . ?
Co1 N31 C31 N33 -161.02(18) . . . . ?
O11 As1A C16 As1B 64.03(18) . . . . ?
O11 As1A C16 C15 67.9(3) . . . . ?
O11 As1A C16 C17 -111.1(2) . . . . ?
O11 As1B C16 As1A -73.9(4) . . . . ?
O11 As1B C16 C15 109.3(4) . . . . ?
O11 As1B C16 C17 -67.1(5) . . . . ?
O11 Co1 O21 As21 -142.7(9) . . . . ?
O11 Co1 N31 N32 -44.5(2) . . . . ?
O11 Co1 N31 C31 113.1(2) . . . . ?
O12 As1A O11 As1B 52.35(18) . . . . ?
O12 As1A O11 Co1 -164.19(12) . . . . ?
O12 As1A C16 As1B -63.16(17) . . . . ?
O12 As1A C16 C15 -59.3(3) . . . . ?
O12 As1A C16 C17 121.7(3) . . . . ?
O12' As1B O11 As1A -38.7(6) . . . . ?
O12' As1B O11 Co1 -93.5(6) . . . . ?
O12' As1B C16 As1A 42.8(5) . . . . ?
O12' As1B C16 C15 -134.0(6) . . . . ?
O12' As1B C16 C17 49.5(6) . . . . ?
O13 As1A O11 As1B 166.65(17) . . . . ?
O13 As1A O11 Co1 -49.89(14) . . . . ?
O13 As1A C16 As1B -174.79(17) . . . . ?
O13 As1A C16 C15 -171.0(3) . . . . ?
O13 As1A C16 C17 10.1(3) . . . . ?
O13' As1B O11 As1A -153.9(6) . . . . ?
O13' As1B O11 Co1 151.4(6) . . . . ?
O13' As1B C16 As1A 153.7(6) . . . . ?
O13' As1B C16 C15 -23.0(6) . . . . ?
O13' As1B C16 C17 160.5(6) . . . . ?
O21 As21 C26 C25 -82.0(2) . . . . ?
O21 As21 C26 C27 96.9(2) . . . . ?
O21 Co1 O11 As1A -69.6(10) . . . . ?
O21 Co1 O11 As1B -42.9(11) . . . . ?
O21 Co1 N31 N32 139.9(2) . . . . ?
O21 Co1 N31 C31 -62.6(2) . . . . ?
O22 As21 O21 Co1 -145.58(16) . . . . ?
O22 As21 C26 C25 37.7(3) . . . . ?
O22 As21 C26 C27 -143.5(2) . . . . ?
O23 As21 O21 Co1 93.65(17) . . . . ?
O23 As21 C26 C25 154.1(2) . . . . ?
O23 As21 C26 C27 -27.1(2) . . . . ?
O31 As31 C36 C35 -129.7(2) . . . . ?
O31 As31 C36 C37 50.0(3) . . . . ?
O31 Co1 O11 As1A 4.15(12) 1_545 . . . ?
O31 Co1 O11 As1B 30.8(4) 1_545 . . . ?
O31 Co1 O21 As21 143.42(16) 1_545 . . . ?
O31 Co1 N31 N32 -159.7(9) 1_545 . . . ?
O31 Co1 N31 C31 -2.2(11) 1_545 . . . ?
O32 As31 O31 Co1 97.59(17) . . . 1_565 ?
O32 As31 C36 C35 -1.6(3) . . . . ?
O32 As31 C36 C37 178.2(2) . . . . ?
O33 As31 O31 Co1 -22.26(18) . . . 1_565 ?
O33 As31 C36 C35 113.7(3) . . . . ?
O33 As31 C36 C37 -66.5(2) . . . . ?
N11 Co1 O11 As1A 96.22(13) 1_655 . . . ?
N11 Co1 O11 As1B 122.9(4) 1_655 . . . ?
N11 Co1 O21 As21 51.51(17) 1_655 . . . ?
N11 Co1 N31 N32 45.3(2) 1_655 . . . ?
N11 Co1 N31 C31 -157.1(2) 1_655 . . . ?
N11 N12 C12 N13 0.6(4) . . . . ?
N12 N11 C11 N13 0.2(3) . . . . ?
N13 C13 C14 C15 176.0(3) . . . . ?
N13 C13 C18 C17 -177.2(3) . . . . ?
N21 Co1 O11 As1A -82.79(13) 1_455 . . . ?
N21 Co1 O11 As1B -56.1(4) 1_455 . . . ?
N21 Co1 O21 As21 -129.55(16) 1_455 . . . ?
N21 Co1 N31 N32 -131.1(2) 1_455 . . . ?
N21 Co1 N31 C31 26.5(2) 1_455 . . . ?
N21 N22 C22 N23 -0.2(4) . . . . ?
N22 N21 C21 N23 -0.5(3) . . . . ?
N23 C23 C24 C25 -180.0(2) . . . . ?
N23 C23 C28 C27 178.7(3) . . . . ?
N31 Co1 O11 As1A -171.46(12) . . . . ?
N31 Co1 O11 As1B -144.8(4) . . . . ?
N31 Co1 O21 As21 -40.81(16) . . . . ?
N31 N32 C32 N33 -0.1(3) . . . . ?
N32 N31 C31 N33 0.2(3) . . . . ?
N33 C33 C34 C35 177.4(3) . . . . ?
N33 C33 C38 C37 -178.1(3) . . . . ?
C11 N11 N12 C12 -0.5(3) . . . . ?
C11 N13 C12 N12 -0.5(4) . . . . ?
C11 N13 C13 C14 -13.9(5) . . . . ?
C11 N13 C13 C18 164.0(3) . . . . ?
C12 N13 C11 N11 0.1(3) . . . . ?
C12 N13 C13 C14 173.0(3) . . . . ?
C12 N13 C13 C18 -9.1(4) . . . . ?
C13 N13 C11 N11 -174.2(3) . . . . ?
C13 N13 C12 N12 174.1(3) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C13 C18 C17 0.7(5) . . . . ?
C14 C15 C16 As1A -177.4(3) . . . . ?
C14 C15 C16 As1B -175.9(3) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C15 C16 C17 C18 -2.6(5) . . . . ?
C16 As1A O11 As1B -73.55(19) . . . . ?
C16 As1A O11 Co1 69.91(17) . . . . ?
C16 As1B O11 As1A 67.5(3) . . . . ?
C16 As1B O11 Co1 12.7(6) . . . . ?
C16 C17 C18 C13 1.5(5) . . . . ?
C18 C13 C14 C15 -1.8(5) . . . . ?
C21 N21 N22 C22 0.4(3) . . . . ?
C21 N23 C22 N22 -0.1(4) . . . . ?
C21 N23 C23 C24 -26.8(4) . . . . ?
C21 N23 C23 C28 152.7(3) . . . . ?
C22 N23 C21 N21 0.4(3) . . . . ?
C22 N23 C23 C24 154.6(3) . . . . ?
C22 N23 C23 C28 -25.9(4) . . . . ?
C23 N23 C21 N21 -178.5(2) . . . . ?
C23 N23 C22 N22 178.8(3) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C24 C23 C28 C27 -1.8(4) . . . . ?
C24 C25 C26 As21 177.2(2) . . . . ?
C24 C25 C26 C27 -1.6(4) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 As21 O21 Co1 -24.4(2) . . . . ?
C26 C27 C28 C23 1.4(4) . . . . ?
C28 C23 C24 C25 0.5(4) . . . . ?
C31 N31 N32 C32 -0.1(3) . . . . ?
C31 N33 C32 N32 0.2(3) . . . . ?
C31 N33 C33 C34 -30.2(4) . . . . ?
C31 N33 C33 C38 148.2(3) . . . . ?
C32 N33 C31 N31 -0.2(3) . . . . ?
C32 N33 C33 C34 147.4(3) . . . . ?
C32 N33 C33 C38 -34.1(4) . . . . ?
C33 N33 C31 N31 177.9(2) . . . . ?
C33 N33 C32 N32 -177.9(3) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C34 C33 C38 C37 0.3(5) . . . . ?
C34 C35 C36 As31 179.9(2) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
C36 As31 O31 Co1 -136.13(16) . . . 1_565 ?
C36 C37 C38 C33 0.6(5) . . . . ?
C38 C33 C34 C35 -1.0(5) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 958075'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1
_audit_creation_date             2014-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C32 H44 As4 Cl4 Cu4 N12 O12), 2(O)'
_chemical_formula_sum            'C8 H11 As Cl Cu N3 O5'
_chemical_formula_weight         403.11
_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 0.0033 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'
As As 0.0499 2.0058 '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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'

_cell_length_a                   20.454(4)
_cell_length_b                   7.7512(16)
_cell_length_c                   8.4433(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.15(3)
_cell_angle_gamma                90.00
_cell_volume                     1308.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    4.400
_exptl_absorpt_correction_T_max  0.6674
_exptl_absorpt_correction_T_min  0.4059
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.2310
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7137
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.85
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                888
_reflns_number_total             1254
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1736
_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
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2A)
2.b Tetrahedral OH refined with riding coordinates:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
As1 As 0.68207(5) 0.0000 0.19435(13) 0.0109(4) Uani 1 d . . 2 S T P
Cu1 Cu 0.7500 0.2500 0.5000 0.0131(4) Uani 1 d . . 2 S T P
Cl1 Cl 0.84259(13) 0.0000 0.5495(3) 0.0147(6) Uani 1 d . . 2 S T P
O1 O 0.7205(2) 0.1816(7) 0.2687(6) 0.0157(12) Uani 1 d . . 1 . . .
O2 O 0.6770(4) 0.0000 -0.0081(9) 0.021(2) Uani 1 d . . 2 S T P
H2 H 0.7157 0.0000 -0.0271 0.032 Uiso 1 calc . . 2 RS T P
N1 N 0.3158(3) 0.0860(9) 0.4228(8) 0.0159(15) Uani 1 d . . 1 . . .
N2 N 0.4031(4) 0.0000 0.3402(11) 0.012(2) Uani 1 d . . 2 S T P
C5 C 0.3677(4) 0.1354(11) 0.3731(11) 0.025(2) Uani 1 d . . 1 . . .
H5 H 0.3795 0.2525 0.3613 0.030 Uiso 1 calc . . 1 R . .
C4 C 0.4661(5) 0.0000 0.2839(13) 0.012(2) Uani 1 d . . 2 S T P
C3 C 0.4950(4) -0.1527(11) 0.2617(12) 0.030(2) Uani 1 d . . 1 . . .
H3 H 0.4722 -0.2583 0.2680 0.036 Uiso 1 calc . . 1 R . .
C2 C 0.5587(4) -0.1516(12) 0.2296(13) 0.032(2) Uani 1 d . . 1 . . .
H2A H 0.5806 -0.2577 0.2190 0.038 Uiso 1 calc . . 1 R . .
C1 C 0.5903(5) 0.0000 0.2131(13) 0.013(2) Uani 1 d . . 2 S T P
O3W O 0.3850(5) 0.5000 0.2068(10) 0.032(2) Uani 1 d . . 2 S T P
O4W O 0.7940(4) 0.0000 -0.0986(9) 0.0205(19) Uani 1 d . . 2 S T 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
As1 O1 1.669(6) . ?
As1 O1 1.669(6) 6 ?
As1 O2 1.691(7) . ?
As1 C1 1.917(10) . ?
Cu1 Cl1 2.6801(18) 7_656 ?
Cu1 Cl1 2.6801(18) . ?
Cu1 O1 1.991(5) . ?
Cu1 O1 1.991(5) 7_656 ?
Cu1 N1 2.055(6) 2_656 ?
Cu1 N1 2.055(6) 8 ?
Cl1 Cu1 2.6801(18) 4_646 ?
N1 Cu1 2.055(6) 2_656 ?
N1 N1 1.332(14) 6 ?
N1 C5 1.281(10) . ?
N2 C5 1.337(10) 6 ?
N2 C5 1.337(10) . ?
N2 C4 1.464(13) . ?
C4 C3 1.354(10) 6 ?
C4 C3 1.354(10) . ?
C3 C2 1.385(11) . ?
C2 C1 1.362(10) . ?
C1 C2 1.362(10) 6 ?

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 As1 O1 115.0(4) . 6 ?
O1 As1 O2 107.7(2) 6 . ?
O1 As1 O2 107.7(2) . . ?
O1 As1 C1 111.1(2) 6 . ?
O1 As1 C1 111.1(2) . . ?
O2 As1 C1 103.3(4) . . ?
Cl1 Cu1 Cl1 180.0 . 7_656 ?
O1 Cu1 Cl1 88.91(17) . 7_656 ?
O1 Cu1 Cl1 88.91(17) 7_656 . ?
O1 Cu1 Cl1 91.09(17) . . ?
O1 Cu1 Cl1 91.09(17) 7_656 7_656 ?
O1 Cu1 O1 180.0(3) 7_656 . ?
O1 Cu1 N1 93.6(2) . 2_656 ?
O1 Cu1 N1 86.4(2) . 8 ?
O1 Cu1 N1 86.4(2) 7_656 2_656 ?
O1 Cu1 N1 93.6(2) 7_656 8 ?
N1 Cu1 Cl1 90.49(19) 8 . ?
N1 Cu1 Cl1 89.51(19) 2_656 . ?
N1 Cu1 Cl1 89.51(19) 8 7_656 ?
N1 Cu1 Cl1 90.49(19) 2_656 7_656 ?
N1 Cu1 N1 180.0 2_656 8 ?
Cu1 Cl1 Cu1 92.61(8) . 4_646 ?
As1 O1 Cu1 128.0(3) . . ?
N1 N1 Cu1 128.23(18) 6 2_656 ?
C5 N1 Cu1 124.2(6) . 2_656 ?
C5 N1 N1 107.4(5) . 6 ?
C5 N2 C5 103.4(10) 6 . ?
C5 N2 C4 128.3(5) 6 . ?
C5 N2 C4 128.3(5) . . ?
N1 C5 N2 110.9(8) . . ?
C3 C4 N2 119.0(5) 6 . ?
C3 C4 N2 119.0(5) . . ?
C3 C4 C3 121.9(10) 6 . ?
C4 C3 C2 118.6(9) . . ?
C1 C2 C3 120.7(9) . . ?
C2 C1 As1 120.1(5) . . ?
C2 C1 As1 120.1(5) 6 . ?
C2 C1 C2 119.3(11) . 6 ?

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
O2 H2 O4W 0.84 1.83 2.661(11) 171.9 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C5 N2 176.2(6) 2_656 . . . ?
Cl1 Cu1 Cl1 Cu1 34(4) 7_656 . . 4_646 ?
Cl1 Cu1 O1 As1 67.5(3) . . . . ?
Cl1 Cu1 O1 As1 -112.5(3) 7_656 . . . ?
O1 As1 O1 Cu1 -53.4(5) 6 . . . ?
O1 As1 C1 C2 21.3(10) . . . 6 ?
O1 As1 C1 C2 150.8(8) 6 . . 6 ?
O1 As1 C1 C2 -21.3(10) 6 . . . ?
O1 As1 C1 C2 -150.8(8) . . . . ?
O1 Cu1 Cl1 Cu1 -66.10(16) . . . 4_646 ?
O1 Cu1 Cl1 Cu1 113.90(16) 7_656 . . 4_646 ?
O1 Cu1 O1 As1 -54(6) 7_656 . . . ?
O2 As1 O1 Cu1 -173.5(3) . . . . ?
O2 As1 C1 C2 -94.0(9) . . . 6 ?
O2 As1 C1 C2 94.0(9) . . . . ?
N1 Cu1 Cl1 Cu1 27.50(19) 2_656 . . 4_646 ?
N1 Cu1 Cl1 Cu1 -152.50(19) 8 . . 4_646 ?
N1 Cu1 O1 As1 -22.1(4) 2_656 . . . ?
N1 Cu1 O1 As1 157.9(4) 8 . . . ?
N1 N1 C5 N2 -0.3(9) 6 . . . ?
N2 C4 C3 C2 -171.4(9) . . . . ?
C5 N2 C5 N1 0.5(14) 6 . . . ?
C5 N2 C4 C3 0.8(17) . . . 6 ?
C5 N2 C4 C3 178.2(10) . . . . ?
C5 N2 C4 C3 -178.2(10) 6 . . 6 ?
C5 N2 C4 C3 -0.8(17) 6 . . . ?
C4 N2 C5 N1 -178.8(9) . . . . ?
C4 C3 C2 C1 -3.1(17) . . . . ?
C3 C4 C3 C2 6(2) 6 . . . ?
C3 C2 C1 As1 172.6(8) . . . . ?
C3 C2 C1 C2 0(2) . . . 6 ?
C1 As1 O1 Cu1 74.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.685 51.1 38.1 ?
2 0.500 0.500 0.201 51.1 38.1 ?

_database_code_depnum_ccdc_archive 'CCDC 958076'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a
_audit_creation_date             2013-08-22
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H14 As2 Mn N6 O6'
_chemical_formula_sum            'C16 H14 As2 Mn N6 O6'
_chemical_formula_weight         591.11
_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 0.0033 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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P2(1)/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.5378(17)
_cell_length_b                   17.151(3)
_cell_length_c                   12.690(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.98(3)
_cell_angle_gamma                90.00
_cell_volume                     1844.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.01
_exptl_absorpt_coefficient_mu    4.330
_exptl_absorpt_correction_T_max  0.6713
_exptl_absorpt_correction_T_min  0.2763
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   Sphere
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10927
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                3092
_reflns_number_total             3423
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.037
_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)+(0.0268P)²+2.5973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0615
_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
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21),
 C22(H22), C24(H24), C25(H25), C27(H27), C28(H28)
2.b Tetrahedral OH refined with riding coordinates:
 O13(H13), O23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.20572(5) 0.51044(2) 1.00375(3) 0.00947(10) Uani 1 1 d . . .
As11 As 0.53500(3) -0.004681(15) 0.70556(2) 0.00953(8) Uani 1 1 d . . .
As21 As 0.00248(3) 1.050444(15) 1.27083(2) 0.00971(8) Uani 1 1 d . . .
O11 O 0.6629(2) 0.01867(11) 0.62442(16) 0.0155(4) Uani 1 1 d . . .
O12 O 0.3623(2) -0.03804(11) 0.64429(15) 0.0144(4) Uani 1 1 d . . .
O13 O 0.6042(2) -0.08096(11) 0.78634(15) 0.0145(4) Uani 1 1 d . . .
H13 H 0.6946 -0.0938 0.7727 0.022 Uiso 1 1 calc R . .
O21 O -0.0049(2) 1.02259(11) 1.39722(15) 0.0119(4) Uani 1 1 d . . .
O22 O 0.1258(2) 1.12206(11) 1.25046(15) 0.0134(4) Uani 1 1 d . . .
O23 O -0.1818(2) 1.08804(11) 1.22617(15) 0.0138(4) Uani 1 1 d . . .
H23 H -0.2472 1.0733 1.2664 0.021 Uiso 1 1 calc R . .
N11 N 0.2832(3) 0.38038(14) 1.02670(19) 0.0157(5) Uani 1 1 d . . .
N12 N 0.2063(3) 0.32692(15) 1.0842(2) 0.0200(6) Uani 1 1 d . . .
N13 N 0.3571(3) 0.26289(14) 0.98453(18) 0.0137(5) Uani 1 1 d . . .
N21 N 0.1862(3) 0.64230(13) 0.98444(18) 0.0144(5) Uani 1 1 d . . .
N22 N 0.2142(3) 0.68570(14) 0.8973(2) 0.0224(6) Uani 1 1 d . . .
N23 N 0.1327(3) 0.76402(13) 1.01549(18) 0.0133(5) Uani 1 1 d . . .
C11 C 0.3723(4) 0.34052(17) 0.9691(2) 0.0177(6) Uani 1 1 d . . .
H11 H 0.4388 0.3631 0.9226 0.021 Uiso 1 1 calc R . .
C12 C 0.2516(4) 0.25827(17) 1.0579(2) 0.0187(6) Uani 1 1 d . . .
H12 H 0.2164 0.2109 1.0858 0.022 Uiso 1 1 calc R . .
C13 C 0.4141(3) 0.20027(16) 0.9244(2) 0.0145(6) Uani 1 1 d . . .
C14 C 0.4778(4) 0.21667(17) 0.8315(2) 0.0188(6) Uani 1 1 d . . .
H14 H 0.4920 0.2692 0.8107 0.023 Uiso 1 1 calc R . .
C15 C 0.5207(4) 0.15545(17) 0.7690(2) 0.0178(6) Uani 1 1 d . . .
H15 H 0.5678 0.1661 0.7065 0.021 Uiso 1 1 calc R . .
C16 C 0.4950(3) 0.07934(16) 0.7977(2) 0.0120(6) Uani 1 1 d . . .
C17 C 0.4340(4) 0.06383(17) 0.8920(2) 0.0180(6) Uani 1 1 d . . .
H17 H 0.4177 0.0114 0.9121 0.022 Uiso 1 1 calc R . .
C18 C 0.3966(4) 0.12405(17) 0.9567(2) 0.0176(6) Uani 1 1 d . . .
H18 H 0.3594 0.1133 1.0228 0.021 Uiso 1 1 calc R . .
C21 C 0.1387(4) 0.69034(17) 1.0529(2) 0.0205(7) Uani 1 1 d . . .
H21 H 0.1117 0.6755 1.1205 0.025 Uiso 1 1 calc R . .
C22 C 0.1801(4) 0.75769(18) 0.9177(2) 0.0226(7) Uani 1 1 d . . .
H22 H 0.1874 0.8001 0.8704 0.027 Uiso 1 1 calc R . .
C23 C 0.0927(3) 0.83199(16) 1.0709(2) 0.0122(6) Uani 1 1 d . . .
C24 C 0.0050(4) 0.82466(17) 1.1557(2) 0.0166(6) Uani 1 1 d . . .
H24 H -0.0351 0.7753 1.1734 0.020 Uiso 1 1 calc R . .
C25 C -0.0230(4) 0.88996(17) 1.2139(2) 0.0163(6) Uani 1 1 d . . .
H25 H -0.0812 0.8859 1.2729 0.020 Uiso 1 1 calc R . .
C26 C 0.0344(3) 0.96148(16) 1.1858(2) 0.0123(6) Uani 1 1 d . . .
C27 C 0.1161(3) 0.96933(16) 1.0990(2) 0.0120(6) Uani 1 1 d . . .
H27 H 0.1513 1.0192 1.0794 0.014 Uiso 1 1 calc R . .
C28 C 0.1467(3) 0.90363(16) 1.0406(2) 0.0133(6) Uani 1 1 d . . .
H28 H 0.2035 0.9079 0.9810 0.016 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
Mn1 O11 2.090(2) 2_656 ?
Mn1 O12 2.148(2) 4_566 ?
Mn1 O21 2.255(2) 2_547 ?
Mn1 O21 2.189(2) 4_575 ?
Mn1 N11 2.335(2) . ?
Mn1 N21 2.279(2) . ?
As11 O11 1.639(2) . ?
As11 O12 1.681(2) . ?
As11 O13 1.7217(19) . ?
As11 C16 1.913(3) . ?
As21 O21 1.6821(19) . ?
As21 O22 1.6584(19) . ?
As21 O23 1.7306(19) . ?
As21 C26 1.908(3) . ?
O11 Mn1 2.090(2) 2_646 ?
O12 Mn1 2.148(2) 4_565 ?
O13 H13 0.8400 . ?
O21 Mn1 2.255(2) 2_557 ?
O21 Mn1 2.189(2) 4_576 ?
O23 H23 0.8400 . ?
N11 N12 1.386(3) . ?
N11 C11 1.310(4) . ?
N12 C12 1.295(4) . ?
N13 C11 1.354(4) . ?
N13 C12 1.375(4) . ?
N13 C13 1.436(4) . ?
N21 N22 1.378(3) . ?
N21 C21 1.297(4) . ?
N22 C22 1.302(4) . ?
N23 C21 1.349(4) . ?
N23 C22 1.355(4) . ?
N23 C23 1.424(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 C18 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C16 C17 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 C28 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 C27 1.380(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mn1 O12 107.01(8) 2_656 4_566 ?
O11 Mn1 O21 160.70(8) 2_656 2_547 ?
O11 Mn1 O21 90.87(8) 2_656 4_575 ?
O11 Mn1 N11 89.47(8) 2_656 . ?
O11 Mn1 N21 83.59(8) 2_656 . ?
O12 Mn1 O21 162.12(8) 4_566 4_575 ?
O12 Mn1 O21 87.46(7) 4_566 2_547 ?
O12 Mn1 N11 88.20(8) 4_566 . ?
O12 Mn1 N21 84.29(8) 4_566 . ?
O21 Mn1 O21 75.22(8) 4_575 2_547 ?
O21 Mn1 N11 91.65(8) 4_575 . ?
O21 Mn1 N11 104.00(8) 2_547 . ?
O21 Mn1 N21 98.43(8) 4_575 . ?
O21 Mn1 N21 85.28(8) 2_547 . ?
N21 Mn1 N11 167.82(9) . . ?
O11 As11 O12 113.97(10) . . ?
O11 As11 O13 110.68(10) . . ?
O11 As11 C16 112.46(11) . . ?
O12 As11 O13 103.59(9) . . ?
O12 As11 C16 109.12(11) . . ?
O13 As11 C16 106.40(11) . . ?
O21 As21 O23 106.27(9) . . ?
O21 As21 C26 109.69(11) . . ?
O22 As21 O21 117.20(10) . . ?
O22 As21 O23 104.01(9) . . ?
O22 As21 C26 111.54(11) . . ?
O23 As21 C26 107.42(11) . . ?
As11 O11 Mn1 159.07(12) . 2_646 ?
As11 O12 Mn1 137.01(11) . 4_565 ?
As11 O13 H13 109.5 . . ?
Mn1 O21 Mn1 104.78(8) 4_576 2_557 ?
As21 O21 Mn1 132.59(10) . 2_557 ?
As21 O21 Mn1 122.63(10) . 4_576 ?
As21 O23 H23 109.5 . . ?
N12 N11 Mn1 123.53(18) . . ?
C11 N11 Mn1 127.2(2) . . ?
C11 N11 N12 107.0(2) . . ?
C12 N12 N11 106.9(2) . . ?
C11 N13 C12 103.7(2) . . ?
C11 N13 C13 127.9(2) . . ?
C12 N13 C13 127.5(2) . . ?
N22 N21 Mn1 127.22(17) . . ?
C21 N21 Mn1 125.66(19) . . ?
C21 N21 N22 107.0(2) . . ?
C22 N22 N21 106.7(2) . . ?
C21 N23 C22 104.1(2) . . ?
C21 N23 C23 126.5(2) . . ?
C22 N23 C23 129.3(2) . . ?
N11 C11 N13 111.1(3) . . ?
N11 C11 H11 124.4 . . ?
N13 C11 H11 124.4 . . ?
N12 C12 N13 111.3(3) . . ?
N12 C12 H12 124.4 . . ?
N13 C12 H12 124.4 . . ?
C14 C13 N13 119.6(3) . . ?
C18 C13 N13 119.6(3) . . ?
C18 C13 C14 120.8(3) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 As11 120.4(2) . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 As11 119.8(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
N21 C21 N23 111.2(3) . . ?
N21 C21 H21 124.4 . . ?
N23 C21 H21 124.4 . . ?
N22 C22 N23 110.9(3) . . ?
N22 C22 H22 124.5 . . ?
N23 C22 H22 124.5 . . ?
C24 C23 N23 119.5(3) . . ?
C28 C23 N23 118.8(3) . . ?
C28 C23 C24 121.6(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 As21 118.9(2) . . ?
C27 C26 As21 119.6(2) . . ?
C27 C26 C25 121.4(3) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(3) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 118.8(3) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?

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
O13 H13 O22 0.84 1.67 2.508(3) 177.6 3_667
O23 H23 O12 0.84 1.70 2.536(3) 173.6 3_567

_database_code_depnum_ccdc_archive 'CCDC 958077'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a
_audit_creation_date             2013-08-22
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H14 As2 Cd N6 O6'
_chemical_formula_sum            'C16 H14 As2 Cd N6 O6'
_chemical_formula_weight         648.57
_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 0.0033 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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.6818(5)
_cell_length_b                   17.1961(9)
_cell_length_c                   12.8662(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9060(10)
_cell_angle_gamma                90.00
_cell_volume                     1906.90(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3541
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.99
_exptl_absorpt_coefficient_mu    4.641
_exptl_absorpt_correction_T_max  0.6540
_exptl_absorpt_correction_T_min  0.2583
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   Sphere
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11343
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.99
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                3341
_reflns_number_total             3540
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+1.4462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0524
_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
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21),
 C22(H22), C24(H24), C25(H25), C27(H27), C28(H28)
2.b Tetrahedral OH refined with riding coordinates:
 O13(H13), O23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.211881(18) 0.490476(10) 0.504960(12) 0.01351(6) Uani 1 1 d . . .
As11 As 0.53591(3) 1.007003(13) 0.212562(18) 0.01381(7) Uani 1 1 d . . .
As21 As 0.00134(3) -0.050327(13) 0.768683(17) 0.01396(7) Uani 1 1 d . . .
O11 O 0.6579(2) 0.97950(11) 0.13221(14) 0.0238(4) Uani 1 1 d . . .
O12 O 0.36755(19) 1.04213(10) 0.15377(12) 0.0211(4) Uani 1 1 d . . .
O13 O 0.61019(19) 1.08251(10) 0.29065(13) 0.0210(4) Uani 1 1 d . . .
H13 H 0.6990 1.0939 0.2757 0.032 Uiso 1 1 calc R . .
O21 O -0.00598(19) -0.02363(10) 0.89326(12) 0.0172(3) Uani 1 1 d . . .
O22 O 0.12375(19) -0.12097(10) 0.74807(13) 0.0205(4) Uani 1 1 d . . .
O23 O -0.17918(19) -0.08830(10) 0.72373(12) 0.0202(4) Uani 1 1 d . . .
H23 H -0.2442 -0.0738 0.7631 0.030 Uiso 1 1 calc R . .
N11 N 0.2861(3) 0.62188(12) 0.52620(16) 0.0227(5) Uani 1 1 d . . .
N12 N 0.2181(3) 0.67382(14) 0.58771(19) 0.0334(6) Uani 1 1 d . . .
N13 N 0.3574(2) 0.73873(12) 0.48480(15) 0.0195(4) Uani 1 1 d . . .
N21 N 0.1889(3) 0.35574(12) 0.48382(16) 0.0229(5) Uani 1 1 d . . .
N22 N 0.2159(3) 0.31179(14) 0.39893(18) 0.0350(6) Uani 1 1 d . . .
N23 N 0.1308(2) 0.23557(12) 0.51610(15) 0.0188(4) Uani 1 1 d . . .
C11 C 0.3678(4) 0.66196(16) 0.4667(2) 0.0309(6) Uani 1 1 d . . .
H11 H 0.4272 0.6398 0.4168 0.037 Uiso 1 1 calc R . .
C12 C 0.2613(4) 0.74240(17) 0.5612(2) 0.0335(7) Uani 1 1 d . . .
H12 H 0.2299 0.7894 0.5912 0.040 Uiso 1 1 calc R . .
C13 C 0.4129(3) 0.80167(14) 0.42605(18) 0.0188(5) Uani 1 1 d . . .
C14 C 0.3883(3) 0.87734(16) 0.4560(2) 0.0284(6) Uani 1 1 d . . .
H14 H 0.3450 0.8876 0.5190 0.034 Uiso 1 1 calc R . .
C15 C 0.4271(3) 0.93834(15) 0.3935(2) 0.0251(6) Uani 1 1 d . . .
H15 H 0.4073 0.9904 0.4126 0.030 Uiso 1 1 calc R . .
C16 C 0.4944(3) 0.92352(14) 0.30371(18) 0.0173(5) Uani 1 1 d . . .
C17 C 0.5267(3) 0.84797(16) 0.2771(2) 0.0273(6) Uani 1 1 d . . .
H17 H 0.5783 0.8380 0.2174 0.033 Uiso 1 1 calc R . .
C18 C 0.4835(3) 0.78638(16) 0.3376(2) 0.0286(6) Uani 1 1 d . . .
H18 H 0.5025 0.7343 0.3182 0.034 Uiso 1 1 calc R . .
C21 C 0.1394(4) 0.30887(15) 0.5516(2) 0.0293(6) Uani 1 1 d . . .
H21 H 0.1127 0.3245 0.6180 0.035 Uiso 1 1 calc R . .
C22 C 0.1794(4) 0.24070(17) 0.4202(2) 0.0355(7) Uani 1 1 d . . .
H22 H 0.1861 0.1979 0.3744 0.043 Uiso 1 1 calc R . .
C23 C 0.0908(3) 0.16777(14) 0.57124(18) 0.0173(5) Uani 1 1 d . . .
C24 C 0.0059(3) 0.17575(15) 0.6557(2) 0.0240(5) Uani 1 1 d . . .
H24 H -0.0326 0.2252 0.6730 0.029 Uiso 1 1 calc R . .
C25 C -0.0216(3) 0.11079(15) 0.71394(19) 0.0222(5) Uani 1 1 d . . .
H25 H -0.0774 0.1154 0.7728 0.027 Uiso 1 1 calc R . .
C26 C 0.0329(3) 0.03880(14) 0.68582(18) 0.0162(5) Uani 1 1 d . . .
C27 C 0.1127(3) 0.03115(14) 0.59913(18) 0.0178(5) Uani 1 1 d . . .
H27 H 0.1467 -0.0186 0.5794 0.021 Uiso 1 1 calc R . .
C28 C 0.1425(3) 0.09611(14) 0.54154(18) 0.0192(5) Uani 1 1 d . . .
H28 H 0.1978 0.0915 0.4824 0.023 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
Cd1 O11 2.2156(17) 2_645 ?
Cd1 O12 2.2770(16) 4_576 ?
Cd1 O21 2.3520(16) 2_556 ?
Cd1 O21 2.3053(16) 4_565 ?
Cd1 N11 2.357(2) . ?
Cd1 N21 2.339(2) . ?
As11 O11 1.6360(17) . ?
As11 O12 1.6756(16) . ?
As11 O13 1.7191(17) . ?
As11 C16 1.915(2) . ?
As21 O21 1.6759(16) . ?
As21 O22 1.6563(16) . ?
As21 O23 1.7317(16) . ?
As21 C26 1.906(2) . ?
O11 Cd1 2.2157(17) 2_655 ?
O12 Cd1 2.2770(16) 4_575 ?
O13 H13 0.8400 . ?
O21 Cd1 2.3520(16) 2_546 ?
O21 Cd1 2.3053(16) 4_566 ?
O23 H23 0.8400 . ?
N11 N12 1.373(3) . ?
N11 C11 1.302(3) . ?
N12 C12 1.295(4) . ?
N13 C11 1.345(3) . ?
N13 C12 1.365(3) . ?
N13 C13 1.436(3) . ?
N21 N22 1.371(3) . ?
N21 C21 1.298(3) . ?
N22 C22 1.300(4) . ?
N23 C21 1.340(3) . ?
N23 C22 1.354(3) . ?
N23 C23 1.429(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.381(4) . ?
C13 C18 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 C28 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(3) . ?
C26 C27 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cd1 O12 109.91(7) 2_645 4_576 ?
O11 Cd1 O21 158.37(7) 2_645 2_556 ?
O11 Cd1 O21 89.06(6) 2_645 4_565 ?
O11 Cd1 N11 90.88(7) 2_645 . ?
O11 Cd1 N21 82.39(7) 2_645 . ?
O12 Cd1 O21 85.44(6) 4_576 2_556 ?
O12 Cd1 O21 160.85(6) 4_576 4_565 ?
O12 Cd1 N11 90.70(7) 4_576 . ?
O12 Cd1 N21 83.55(7) 4_576 . ?
O21 Cd1 O21 75.59(6) 4_565 2_556 ?
O21 Cd1 N11 91.58(7) 4_565 . ?
O21 Cd1 N11 104.47(7) 2_556 . ?
O21 Cd1 N21 96.91(7) 4_565 . ?
N21 Cd1 O21 84.41(7) . 2_556 ?
N21 Cd1 N11 169.05(7) . . ?
O11 As11 O12 114.50(9) . . ?
O11 As11 O13 111.22(9) . . ?
O11 As11 C16 110.73(10) . . ?
O12 As11 O13 103.71(8) . . ?
O12 As11 C16 109.17(9) . . ?
O13 As11 C16 107.06(9) . . ?
O21 As21 O23 106.61(8) . . ?
O21 As21 C26 109.83(9) . . ?
O22 As21 O21 116.93(8) . . ?
O22 As21 O23 104.02(8) . . ?
O22 As21 C26 111.24(9) . . ?
O23 As21 C26 107.55(9) . . ?
As11 O11 Cd1 155.47(11) . 2_655 ?
As11 O12 Cd1 133.48(9) . 4_575 ?
As11 O13 H13 109.5 . . ?
Cd1 O21 Cd1 104.42(6) 4_566 2_546 ?
As21 O21 Cd1 132.81(9) . 2_546 ?
As21 O21 Cd1 122.78(8) . 4_566 ?
As21 O23 H23 109.5 . . ?
N12 N11 Cd1 124.05(16) . . ?
C11 N11 Cd1 126.89(18) . . ?
C11 N11 N12 107.3(2) . . ?
C12 N12 N11 106.4(2) . . ?
C11 N13 C12 103.3(2) . . ?
C11 N13 C13 127.9(2) . . ?
C12 N13 C13 128.1(2) . . ?
N22 N21 Cd1 128.18(16) . . ?
C21 N21 Cd1 124.58(17) . . ?
C21 N21 N22 107.2(2) . . ?
C22 N22 N21 106.3(2) . . ?
C21 N23 C22 103.8(2) . . ?
C21 N23 C23 127.2(2) . . ?
C22 N23 C23 128.8(2) . . ?
N11 C11 N13 111.4(2) . . ?
N11 C11 H11 124.3 . . ?
N13 C11 H11 124.3 . . ?
N12 C12 N13 111.6(2) . . ?
N12 C12 H12 124.2 . . ?
N13 C12 H12 124.2 . . ?
C14 C13 N13 119.3(2) . . ?
C18 C13 N13 120.0(2) . . ?
C18 C13 C14 120.6(2) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 As11 120.28(19) . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 As11 119.64(18) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.5(2) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N21 C21 N23 111.4(2) . . ?
N21 C21 H21 124.3 . . ?
N23 C21 H21 124.3 . . ?
N22 C22 N23 111.3(2) . . ?
N22 C22 H22 124.3 . . ?
N23 C22 H22 124.3 . . ?
C24 C23 N23 119.4(2) . . ?
C28 C23 N23 119.0(2) . . ?
C28 C23 C24 121.6(2) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(2) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 As21 119.66(17) . . ?
C25 C26 C27 120.8(2) . . ?
C27 C26 As21 119.50(18) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 119.0(2) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?

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
O13 H13 O22 0.84 1.67 2.510(2) 176.4 3_666
O23 H23 O12 0.84 1.69 2.532(2) 177.0 3_566

_database_code_depnum_ccdc_archive 'CCDC 958078'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a
_audit_creation_date             2013-08-27
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H8 As N3 O3'
_chemical_formula_sum            'C8 H8 As N3 O3'
_chemical_formula_weight         269.09
_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 0.0033 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'
As As 0.0499 2.0058 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   6.0120(9)
_cell_length_b                   21.594(3)
_cell_length_c                   8.9646(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.135(7)
_cell_angle_gamma                90.00
_cell_volume                     939.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  0.8403
_exptl_absorpt_correction_T_min  0.4109
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'pale gray'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9217
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                1710
_reflns_number_total             1738
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1738
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+20.9328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1348
_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
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-H1
 0.82 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C8') \\sim Ueq, Uanis(C7') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4') \\sim Ueq, Uanis(C5') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C7')=Sof(H7')=Sof(C8')=Sof(H8')=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=FVAR(1)
 Sof(C5')=Sof(H5')=Sof(C4')=Sof(H4')=1-FVAR(2)
 Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C7(H7), C7'(H7'), C8(H8), C8'(H8'), C5'(H5'), C5(H5),
 C4(H4), C4'(H4')
5.b Tetrahedral OH refined with riding coordinates:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.77343(15) 0.37213(3) 0.34566(10) 0.0121(2) Uani 1 1 d . A .
O1 O 0.4751(11) 0.3793(2) 0.3294(8) 0.0215(12) Uani 1 1 d D . .
H1 H 0.42(2) 0.4151(19) 0.310(16) 0.05(3) Uiso 1 1 d D . .
O2 O 0.6979(11) 0.4031(2) 0.1437(7) 0.0202(11) Uani 1 1 d . . .
H2 H 0.6889 0.4418 0.1469 0.030 Uiso 1 1 calc R . .
O3 O 1.0456(11) 0.4023(2) 0.5304(7) 0.0206(11) Uani 1 1 d . . .
N1 N 0.7211(12) -0.0052(3) 0.2282(8) 0.0133(12) Uani 1 1 d . . .
N2 N 1.0026(13) -0.0008(3) 0.3190(8) 0.0145(12) Uani 1 1 d . . .
N3 N 0.8449(12) 0.0915(3) 0.2958(8) 0.0115(12) Uani 1 1 d . A .
C1 C 0.6293(15) 0.0507(3) 0.2159(10) 0.0148(14) Uani 1 1 d . . .
H1A H 0.4425 0.0614 0.1603 0.018 Uiso 1 1 calc R . .
C2 C 1.0704(14) 0.0572(3) 0.3577(9) 0.0129(14) Uani 1 1 d . . .
H2A H 1.2522 0.0730 0.4204 0.015 Uiso 1 1 calc R . .
C3 C 0.8269(15) 0.1580(3) 0.3057(10) 0.0140(14) Uani 1 1 d . . .
C6 C 0.7898(14) 0.2851(3) 0.3236(9) 0.0094(13) Uani 1 1 d . . .
C7 C 0.558(3) 0.2490(6) 0.254(2) 0.014(4) Uani 0.51(2) 1 d PU A 1
H7 H 0.3879 0.2678 0.2119 0.017 Uiso 0.51(2) 1 calc PR A 1
C7' C 0.651(3) 0.2453(7) 0.370(3) 0.012(4) Uani 0.49(2) 1 d PU A 2
H7' H 0.5470 0.2626 0.4080 0.015 Uiso 0.49(2) 1 calc PR A 2
C8 C 0.576(3) 0.1842(6) 0.244(3) 0.015(4) Uani 0.51(2) 1 d PU A 1
H8 H 0.4182 0.1589 0.1970 0.017 Uiso 0.51(2) 1 calc PR A 1
C8' C 0.665(3) 0.1828(7) 0.360(3) 0.014(4) Uani 0.49(2) 1 d PU A 2
H8' H 0.5685 0.1562 0.3879 0.017 Uiso 0.49(2) 1 calc PR A 2
C5' C 0.944(4) 0.2607(7) 0.276(4) 0.012(4) Uani 0.46(3) 1 d PU A 1
H5' H 1.0382 0.2877 0.2466 0.014 Uiso 0.46(3) 1 calc PR A 1
C5 C 1.041(4) 0.2566(6) 0.378(3) 0.016(4) Uani 0.54(3) 1 d P A 2
H5 H 1.2004 0.2811 0.4242 0.019 Uiso 0.54(3) 1 calc PR A 2
C4 C 1.052(5) 0.1922(7) 0.362(4) 0.024(5) Uani 0.54(3) 1 d P A 2
H4 H 1.2149 0.1729 0.3917 0.029 Uiso 0.54(3) 1 calc PR A 2
C4' C 0.972(4) 0.1980(9) 0.268(4) 0.012(4) Uani 0.46(3) 1 d PU A 1
H4' H 1.0877 0.1818 0.2383 0.014 Uiso 0.46(3) 1 calc PR A 1


_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
As1 O1 1.718(5) . ?
As1 O2 1.721(5) . ?
As1 O3 1.627(5) . ?
As1 C6 1.898(6) . ?
O1 H1 0.819(10) . ?
O2 H2 0.8400 . ?
N1 N2 1.382(8) . ?
N1 C1 1.305(9) . ?
N2 C2 1.300(9) . ?
N3 C1 1.370(9) . ?
N3 C2 1.345(9) . ?
N3 C3 1.447(8) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C3 C8 1.386(17) . ?
C3 C8' 1.423(16) . ?
C3 C4 1.348(19) . ?
C3 C4' 1.40(2) . ?
C6 C7 1.381(16) . ?
C6 C7' 1.418(16) . ?
C6 C5' 1.338(17) . ?
C6 C5 1.424(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.410(19) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.36(2) . ?
C8 H8 0.9500 . ?
C8' H8' 0.9500 . ?
C5' H5' 0.9500 . ?
C5' C4' 1.37(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.40(2) . ?
C4 H4 0.9500 . ?
C4' H4' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 As1 O2 105.1(3) . . ?
O1 As1 C6 101.3(3) . . ?
O2 As1 C6 105.8(3) . . ?
O3 As1 O1 115.0(3) . . ?
O3 As1 O2 113.5(3) . . ?
O3 As1 C6 114.8(3) . . ?
As1 O1 H1 113(8) . . ?
As1 O2 H2 109.5 . . ?
C1 N1 N2 107.3(6) . . ?
C2 N2 N1 107.8(6) . . ?
C1 N3 C3 126.1(6) . . ?
C2 N3 C1 105.9(6) . . ?
C2 N3 C3 128.0(6) . . ?
N1 C1 N3 109.2(6) . . ?
N1 C1 H1A 125.4 . . ?
N3 C1 H1A 125.4 . . ?
N2 C2 N3 109.9(6) . . ?
N2 C2 H2A 125.0 . . ?
N3 C2 H2A 125.0 . . ?
C8 C3 N3 118.9(8) . . ?
C8 C3 C8' 34.7(8) . . ?
C8 C3 C4' 109.9(11) . . ?
C8' C3 N3 119.0(8) . . ?
C4 C3 N3 118.1(9) . . ?
C4 C3 C8 122.8(10) . . ?
C4 C3 C8' 113.7(11) . . ?
C4 C3 C4' 29.1(8) . . ?
C4' C3 N3 121.1(9) . . ?
C4' C3 C8' 119.8(10) . . ?
C7 C6 As1 120.4(7) . . ?
C7 C6 C7' 35.1(7) . . ?
C7 C6 C5 119.5(9) . . ?
C7' C6 As1 119.6(7) . . ?
C7' C6 C5 109.1(9) . . ?
C5' C6 As1 120.7(8) . . ?
C5' C6 C7 109.7(10) . . ?
C5' C6 C7' 119.6(10) . . ?
C5' C6 C5 31.0(8) . . ?
C5 C6 As1 120.1(7) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(12) . . ?
C8 C7 H7 120.1 . . ?
C6 C7' H7' 119.6 . . ?
C8' C7' C6 120.8(12) . . ?
C8' C7' H7' 119.6 . . ?
C3 C8 C7 118.8(12) . . ?
C3 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C3 C8' H8' 120.8 . . ?
C7' C8' C3 118.5(12) . . ?
C7' C8' H8' 120.8 . . ?
C6 C5' H5' 119.0 . . ?
C6 C5' C4' 122.0(14) . . ?
C4' C5' H5' 119.0 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.7(13) . . ?
C4 C5 H5 120.1 . . ?
C3 C4 C5 119.0(13) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C3 C4' H4' 120.4 . . ?
C5' C4' C3 119.2(14) . . ?
C5' C4' H4' 120.4 . . ?

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
As1 C6 C7 C8 -177.6(11) . . . . ?
As1 C6 C7' C8' -178.3(12) . . . . ?
As1 C6 C5' C4' 176.5(14) . . . . ?
As1 C6 C5 C4 179.5(13) . . . . ?
O1 As1 C6 C7 17.1(10) . . . . ?
O1 As1 C6 C7' -23.6(10) . . . . ?
O1 As1 C6 C5' 160.5(13) . . . . ?
O1 As1 C6 C5 -163.4(11) . . . . ?
O2 As1 C6 C7 -92.3(10) . . . . ?
O2 As1 C6 C7' -133.1(9) . . . . ?
O2 As1 C6 C5' 51.0(14) . . . . ?
O2 As1 C6 C5 87.2(11) . . . . ?
O3 As1 C6 C7 141.7(9) . . . . ?
O3 As1 C6 C7' 101.0(9) . . . . ?
O3 As1 C6 C5' -74.9(14) . . . . ?
O3 As1 C6 C5 -38.8(11) . . . . ?
N1 N2 C2 N3 -0.1(7) . . . . ?
N2 N1 C1 N3 0.4(7) . . . . ?
N3 C3 C8 C7 -179.8(11) . . . . ?
N3 C3 C8' C7' 179.5(12) . . . . ?
N3 C3 C4 C5 -178.3(13) . . . . ?
N3 C3 C4' C5' 178.8(14) . . . . ?
C1 N1 N2 C2 -0.2(7) . . . . ?
C1 N3 C2 N2 0.3(8) . . . . ?
C1 N3 C3 C8 6.0(13) . . . . ?
C1 N3 C3 C8' 45.8(13) . . . . ?
C1 N3 C3 C4 -169.5(14) . . . . ?
C1 N3 C3 C4' -136.0(14) . . . . ?
C2 N3 C1 N1 -0.5(8) . . . . ?
C2 N3 C3 C8 -175.6(10) . . . . ?
C2 N3 C3 C8' -135.8(11) . . . . ?
C2 N3 C3 C4 8.9(17) . . . . ?
C2 N3 C3 C4' 42.3(16) . . . . ?
C3 N3 C1 N1 178.2(6) . . . . ?
C3 N3 C2 N2 -178.3(6) . . . . ?
C6 C7 C8 C3 0(2) . . . . ?
C6 C7' C8' C3 1(2) . . . . ?
C6 C5' C4' C3 2(3) . . . . ?
C6 C5 C4 C3 -4(3) . . . . ?
C7 C6 C7' C8' 79.9(19) . . . . ?
C7 C6 C5' C4' -37(2) . . . . ?
C7 C6 C5 C4 -1(2) . . . . ?
C7' C6 C7 C8 -78.4(18) . . . . ?
C7' C6 C5' C4' 1(3) . . . . ?
C7' C6 C5 C4 36.0(19) . . . . ?
C8 C3 C8' C7' -80.6(19) . . . . ?
C8 C3 C4 C5 6(3) . . . . ?
C8 C3 C4' C5' 34(2) . . . . ?
C8' C3 C8 C7 80.1(18) . . . . ?
C8' C3 C4 C5 -32(2) . . . . ?
C8' C3 C4' C5' -3(2) . . . . ?
C5' C6 C7 C8 35.4(19) . . . . ?
C5' C6 C7' C8' -2(2) . . . . ?
C5' C6 C5 C4 -80(2) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
C5 C6 C7' C8' -34.6(19) . . . . ?
C5 C6 C5' C4' 78(2) . . . . ?
C4 C3 C8 C7 -5(2) . . . . ?
C4 C3 C8' C7' 33(2) . . . . ?
C4 C3 C4' C5' -89(3) . . . . ?
C4' C3 C8 C7 -33.9(19) . . . . ?
C4' C3 C8' C7' 1(2) . . . . ?
C4' C3 C4 C5 77(2) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 958079'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a
_audit_creation_date             2013-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C32 H28 As4 Cl4 Co4 N12 O12), 2(O)'
_chemical_formula_sum            'C8 H7 As Cl Co N3 O5'
_chemical_formula_weight         394.47
_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 0.0033 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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'

_cell_length_a                   20.875(4)
_cell_length_b                   7.6129(15)
_cell_length_c                   8.5776(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.41(3)
_cell_angle_gamma                90.00
_cell_volume                     1336.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1196
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.43
_exptl_absorpt_coefficient_mu    3.959
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.3004
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   Sphere
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4634
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.43
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Rigaku 724 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                1188
_reflns_number_total             1196
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.928
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0591P)²+9.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1016
_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
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5)
2.b Tetrahedral OH refined with riding coordinates:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
As1 As 0.31989(2) 0.0000 0.30944(6) 0.0131(2) Uani 1 2 d . . S T
Co1 Co 0.2500 0.2500 0.0000 0.0144(2) Uani 1 2 d . . S T
Cl1 Cl 0.17284(6) 0.0000 -0.03488(17) 0.0216(3) Uani 1 2 d . . S T
O1 O 0.28341(13) 0.1850(3) 0.2345(3) 0.0184(6) Uani 1 1 d . . . .
O2 O 0.32502(19) 0.0000 0.5114(4) 0.0216(9) Uani 1 2 d . . S T
H2 H 0.2872 0.0000 0.5315 0.032 Uiso 1 2 calc . . RS T
O3W O 0.20991(19) 0.0000 0.5961(5) 0.0206(8) Uani 1 2 d . . S T
O4W O 0.1200(4) 0.0000 0.3107(9) 0.085(3) Uani 1 2 d . . S T
N1 N 0.67938(15) -0.0899(4) 0.0799(4) 0.0182(7) Uani 1 1 d . . . .
N2 N 0.5936(2) 0.0000 0.1657(5) 0.0168(9) Uani 1 2 d . . S T
C1 C 0.4095(2) 0.0000 0.2866(7) 0.0186(11) Uani 1 2 d . . S T
C2 C 0.4397(3) 0.1550(7) 0.2698(9) 0.0558(18) Uani 1 1 d . . . .
H2A H 0.4185 0.2629 0.2828 0.067 Uiso 1 1 calc . . R .
C3 C 0.5019(3) 0.1551(7) 0.2334(9) 0.060(2) Uani 1 1 d . . . .
H3 H 0.5230 0.2630 0.2199 0.072 Uiso 1 1 calc . . R .
C4 C 0.5321(3) 0.0000 0.2175(7) 0.0197(12) Uani 1 2 d . . S T
C5 C 0.6282(2) -0.1399(6) 0.1322(6) 0.0288(10) Uani 1 1 d . . . .
H5 H 0.6165 -0.2589 0.1451 0.035 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
As1 O1 1.668(3) 6 ?
As1 O1 1.668(3) . ?
As1 O2 1.715(4) . ?
As1 C1 1.918(5) . ?
Co1 Cl1 2.4730(9) . ?
Co1 Cl1 2.4730(9) 7 ?
Co1 O1 2.055(3) . ?
Co1 O1 2.055(3) 7 ?
Co1 N1 2.128(3) 3_455 ?
Co1 N1 2.128(3) 5_655 ?
Cl1 Co1 2.4730(9) 4_545 ?
O2 H2 0.8400 . ?
N1 Co1 2.128(3) 3_545 ?
N1 N1 1.368(7) 6 ?
N1 C5 1.296(5) . ?
N2 C4 1.438(7) . ?
N2 C5 1.349(5) . ?
N2 C5 1.349(5) 6 ?
C1 C2 1.359(6) . ?
C1 C2 1.359(6) 6 ?
C2 H2A 0.9500 . ?
C2 C3 1.394(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(6) . ?
C4 C3 1.358(6) 6 ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 As1 O1 115.17(18) . 6 ?
O1 As1 O2 108.78(11) 6 . ?
O1 As1 O2 108.78(11) . . ?
O1 As1 C1 109.91(12) 6 . ?
O1 As1 C1 109.91(12) . . ?
O2 As1 C1 103.6(2) . . ?
Cl1 Co1 Cl1 180.0 . 7 ?
O1 Co1 Cl1 88.86(8) 7 . ?
O1 Co1 Cl1 91.14(8) . . ?
O1 Co1 Cl1 91.14(8) 7 7 ?
O1 Co1 Cl1 88.86(8) . 7 ?
O1 Co1 O1 180.00 7 . ?
O1 Co1 N1 93.13(11) 7 3_455 ?
O1 Co1 N1 93.13(11) . 5_655 ?
O1 Co1 N1 86.87(11) 7 5_655 ?
O1 Co1 N1 86.87(11) . 3_455 ?
N1 Co1 Cl1 90.22(9) 5_655 7 ?
N1 Co1 Cl1 89.78(9) 3_455 7 ?
N1 Co1 Cl1 90.22(9) 3_455 . ?
N1 Co1 Cl1 89.78(9) 5_655 . ?
N1 Co1 N1 180.00 5_655 3_455 ?
Co1 Cl1 Co1 100.64(5) . 4_545 ?
As1 O1 Co1 128.41(15) . . ?
As1 O2 H2 109.5 . . ?
N1 N1 Co1 124.95(9) 6 3_545 ?
C5 N1 Co1 127.9(3) . 3_545 ?
C5 N1 N1 107.1(2) . 6 ?
C5 N2 C4 127.8(2) . . ?
C5 N2 C4 127.8(2) 6 . ?
C5 N2 C5 104.3(5) 6 . ?
C2 C1 As1 119.6(3) . . ?
C2 C1 As1 119.6(3) 6 . ?
C2 C1 C2 120.4(6) 6 . ?
C1 C2 H2A 120.1 . . ?
C1 C2 C3 119.8(5) . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 N2 119.4(3) 6 . ?
C3 C4 N2 119.4(3) . . ?
C3 C4 C3 120.8(5) 6 . ?
N1 C5 N2 110.8(4) . . ?
N1 C5 H5 124.6 . . ?
N2 C5 H5 124.6 . . ?

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
O2 H2 O3W 0.84 1.81 2.645(6) 174.1 .

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
As1 C1 C2 C3 -172.0(5) . . . . ?
Co1 N1 C5 N2 -177.5(3) 3_545 . . . ?
Cl1 Co1 Cl1 Co1 2.4(10) 7 . . 4_545 ?
Cl1 Co1 O1 As1 -118.91(18) 7 . . . ?
Cl1 Co1 O1 As1 61.09(18) . . . . ?
O1 As1 O1 Co1 -47.5(3) 6 . . . ?
O1 As1 C1 C2 22.5(6) . . . . ?
O1 As1 C1 C2 150.3(5) 6 . . . ?
O1 As1 C1 C2 -150.3(5) . . . 6 ?
O1 As1 C1 C2 -22.5(6) 6 . . 6 ?
O1 Co1 Cl1 Co1 113.66(9) 7 . . 4_545 ?
O1 Co1 Cl1 Co1 -66.34(9) . . . 4_545 ?
O1 Co1 O1 As1 -71(5) 7 . . . ?
O2 As1 O1 Co1 -169.91(18) . . . . ?
O2 As1 C1 C2 -93.6(5) . . . . ?
O2 As1 C1 C2 93.6(5) . . . 6 ?
N1 Co1 Cl1 Co1 -153.21(10) 3_455 . . 4_545 ?
N1 Co1 Cl1 Co1 26.79(10) 5_655 . . 4_545 ?
N1 Co1 O1 As1 -28.8(2) 5_655 . . . ?
N1 Co1 O1 As1 151.2(2) 3_455 . . . ?
N1 N1 C5 N2 0.6(4) 6 . . . ?
C1 As1 O1 Co1 77.3(2) . . . . ?
C1 C2 C3 C4 -1.0(11) . . . . ?
C2 C1 C2 C3 0.7(13) 6 . . . ?
C2 C3 C4 N2 174.3(6) . . . . ?
C2 C3 C4 C3 1.4(13) . . . 6 ?
C4 N2 C5 N1 176.3(5) . . . . ?
C5 N2 C4 C3 -174.8(6) . . . . ?
C5 N2 C4 C3 174.8(6) 6 . . 6 ?
C5 N2 C4 C3 -1.8(9) . . . 6 ?
C5 N2 C4 C3 1.8(9) 6 . . . ?
C5 N2 C5 N1 -0.9(7) 6 . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974651'
