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

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#                                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
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data_140429d

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 N8 Ni2 O15 S2'
_chemical_formula_weight         1104.40

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   7.286(8)
_cell_length_b                   12.218(14)
_cell_length_c                   24.76(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.484(14)
_cell_angle_gamma                90.00
_cell_volume                     2204(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2826
_cell_measurement_theta_min      2.342
_cell_measurement_theta_max      23.902

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10685
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3888
_reflns_number_gt                2528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0526P)²+2.3322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3888
_refine_ls_number_parameters     445
_refine_ls_number_restraints     1682
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.44159(6) 1.22583(4) 0.231815(18) 0.03660(18) Uani 1 1 d U . .
N1 N 0.7333(4) 1.0096(3) 0.48273(11) 0.0323(7) Uani 1 1 d U . .
N2 N 0.5080(4) 1.1281(3) 0.30011(11) 0.0355(7) Uani 1 1 d U B .
N3 N 0.8984(4) 1.1721(3) 0.66343(12) 0.0382(8) Uani 1 1 d U . .
N4 N 0.9113(11) 0.3688(7) 0.3661(4) 0.073(2) Uani 0.596(9) 1 d PU A 1
O1 O 0.2338(6) 1.1093(4) 0.2054(2) 0.0311(11) Uani 0.50 1 d PDU B 1
O2 O -0.0238(7) 1.1805(5) 0.2546(2) 0.0523(15) Uani 0.50 1 d PDU B 1
O3 O -0.0559(16) 1.0185(7) 0.2010(3) 0.055(3) Uani 0.50 1 d PDU B 1
O4 O -0.0307(17) 1.1902(10) 0.1585(4) 0.055(3) Uani 0.50 1 d PDU B 1
O5 O 0.2621(19) 1.3123(11) 0.2739(5) 0.046(2) Uani 0.48(3) 1 d PU B 1
H5B H 0.2187 1.2665 0.2962 0.055 Uiso 0.48(3) 1 d PR B 1
H5C H 0.1755 1.3252 0.2516 0.055 Uiso 0.48(3) 1 d PR B 1
N4' N 0.8701(18) 0.3362(11) 0.4011(6) 0.074(3) Uani 0.404(9) 1 d PU A 2
O1' O 0.1891(8) 1.1568(5) 0.2321(2) 0.0541(15) Uani 0.50 1 d PDU B 2
O2' O 0.2128(7) 1.0085(5) 0.1735(2) 0.0602(16) Uani 0.50 1 d PDU B 2
O3' O -0.0697(13) 1.0364(8) 0.2230(3) 0.051(2) Uani 0.50 1 d PDU B 2
O4' O 0.0128(16) 1.1584(9) 0.1500(4) 0.049(3) Uani 0.50 1 d PDU B 2
O5' O 0.331(2) 1.3455(13) 0.2888(5) 0.056(3) Uani 0.52(3) 1 d PU B 2
H5'C H 0.2142 1.3463 0.2901 0.067 Uiso 0.52(3) 1 d PR B 2
H5'D H 0.3692 1.4108 0.2852 0.067 Uiso 0.52(3) 1 d PR B 2
O6 O 0.5851(4) 1.1194(2) 0.18245(10) 0.0606(9) Uani 1 1 d U B .
H6C H 0.6795 1.0799 0.1880 0.073 Uiso 1 1 d R . .
H6D H 0.4912 1.0782 0.1809 0.073 Uiso 1 1 d R . .
O7 O 0.6709(4) 1.3191(2) 0.24717(10) 0.0541(8) Uani 1 1 d U B .
H7C H 0.7717 1.2877 0.2550 0.065 Uiso 1 1 d R . .
H7D H 0.6609 1.3765 0.2663 0.065 Uiso 1 1 d R . .
S1 S 0.0297(4) 1.1280(3) 0.20485(13) 0.0346(7) Uani 0.50 1 d PDU B 1
O8 O -0.0274(9) 1.2840(6) 0.2946(3) 0.087(2) Uani 0.50 1 d PU C 2
H8C H 0.0503 1.2363 0.2847 0.105 Uiso 0.50 1 d PR C 2
H8D H -0.0337 1.2835 0.3289 0.105 Uiso 0.50 1 d PR C 2
S1' S 0.0809(4) 1.0912(3) 0.19432(12) 0.0381(7) Uani 0.50 1 d PDU B 2
C1 C 0.6809(4) 0.9467(3) 0.44103(13) 0.0285(8) Uani 1 1 d U B .
C2 C 0.6804(5) 0.8332(3) 0.44318(13) 0.0322(8) Uani 1 1 d U . .
H2 H 0.6411 0.7924 0.4136 0.039 Uiso 1 1 calc R . .
C3 C 0.7393(5) 0.7812(3) 0.49009(14) 0.0328(8) Uani 1 1 d U A .
C4 C 0.7967(5) 0.8470(3) 0.53308(14) 0.0343(8) Uani 1 1 d U . .
H4 H 0.8400 0.8151 0.5648 0.041 Uiso 1 1 calc R . .
C5 C 0.7890(4) 0.9591(3) 0.52840(13) 0.0306(8) Uani 1 1 d U . .
C6 C 0.5592(6) 1.1768(4) 0.34618(15) 0.0476(10) Uani 1 1 d U . .
H6 H 0.5569 1.2528 0.3476 0.057 Uiso 1 1 calc R B .
C7 C 0.6150(6) 1.1208(3) 0.39141(15) 0.0438(10) Uani 1 1 d U B .
H7 H 0.6497 1.1592 0.4223 0.053 Uiso 1 1 calc R . .
C8 C 0.6201(4) 1.0079(3) 0.39146(13) 0.0300(8) Uani 1 1 d U . .
C9 C 0.5667(5) 0.9566(3) 0.34378(14) 0.0368(9) Uani 1 1 d U B .
H9 H 0.5671 0.8806 0.3414 0.044 Uiso 1 1 calc R . .
C10 C 0.5132(5) 1.0188(3) 0.30009(15) 0.0392(9) Uani 1 1 d U . .
H10 H 0.4784 0.9826 0.2686 0.047 Uiso 1 1 calc R B .
C11 C 0.9244(6) 1.0638(4) 0.66692(15) 0.0457(10) Uani 1 1 d U . .
H11 H 0.9647 1.0352 0.6997 0.055 Uiso 1 1 calc R . .
C12 C 0.8949(5) 0.9921(4) 0.62465(14) 0.0426(9) Uani 1 1 d U . .
H12 H 0.9138 0.9174 0.6293 0.051 Uiso 1 1 calc R . .
C13 C 0.8366(5) 1.0330(3) 0.57489(14) 0.0324(8) Uani 1 1 d U . .
C14 C 0.8159(5) 1.1451(3) 0.57108(15) 0.0403(9) Uani 1 1 d U . .
H14 H 0.7800 1.1763 0.5384 0.048 Uiso 1 1 calc R . .
C15 C 0.8478(5) 1.2108(3) 0.61513(15) 0.0418(10) Uani 1 1 d U . .
H15 H 0.8334 1.2861 0.6111 0.050 Uiso 1 1 calc R . .
C16 C 0.7405(5) 0.6593(3) 0.49543(14) 0.0429(9) Uani 1 1 d DU . .
C17 C 0.792(3) 0.6003(6) 0.4493(4) 0.0429(17) Uani 0.596(9) 1 d PDU A 1
H17 H 0.8194 0.6381 0.4178 0.052 Uiso 0.596(9) 1 calc PR A 1
C18 C 0.8045(13) 0.4859(6) 0.4497(3) 0.0443(18) Uani 0.596(9) 1 d PDU A 1
C19 C 0.7612(12) 0.4280(6) 0.4960(4) 0.0487(19) Uani 0.596(9) 1 d PDU A 1
H19 H 0.7655 0.3519 0.4963 0.058 Uiso 0.596(9) 1 calc PR A 1
C20 C 0.7115(13) 0.4853(6) 0.5417(3) 0.050(2) Uani 0.596(9) 1 d PDU A 1
H20 H 0.6820 0.4473 0.5730 0.060 Uiso 0.596(9) 1 calc PR A 1
C21 C 0.705(2) 0.5984(6) 0.5415(3) 0.0482(19) Uani 0.596(9) 1 d PDU A 1
H21 H 0.6759 0.6348 0.5732 0.058 Uiso 0.596(9) 1 calc PR A 1
C22 C 0.8644(13) 0.4186(7) 0.4020(4) 0.051(2) Uani 0.596(9) 1 d PU A 1
C17' C 0.779(4) 0.5829(8) 0.4566(5) 0.047(2) Uani 0.404(9) 1 d PDU A 2
H17' H 0.8123 0.6040 0.4220 0.057 Uiso 0.404(9) 1 calc PR A 2
C18' C 0.767(2) 0.4733(8) 0.4704(5) 0.043(2) Uani 0.404(9) 1 d PDU A 2
C19' C 0.712(2) 0.4402(8) 0.5212(5) 0.046(2) Uani 0.404(9) 1 d PDU A 2
H19' H 0.7043 0.3659 0.5290 0.056 Uiso 0.404(9) 1 calc PR A 2
C20' C 0.6685(19) 0.5163(9) 0.5604(4) 0.047(2) Uani 0.404(9) 1 d PDU A 2
H20' H 0.6304 0.4945 0.5945 0.056 Uiso 0.404(9) 1 calc PR A 2
C21' C 0.684(3) 0.6265(9) 0.5471(4) 0.047(2) Uani 0.404(9) 1 d PDU A 2
H21' H 0.6561 0.6794 0.5728 0.056 Uiso 0.404(9) 1 calc PR A 2
C22' C 0.8191(18) 0.4015(11) 0.4301(6) 0.049(2) Uani 0.404(9) 1 d PU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O5 1.983(8) . ?
Ni1 O1' 2.024(6) . ?
Ni1 O7 2.055(3) . ?
Ni1 O6 2.074(3) . ?
Ni1 N2 2.123(3) . ?
Ni1 N3 2.124(3) 4_585 ?
Ni1 O1 2.175(5) . ?
Ni1 O5' 2.191(12) . ?
N1 C1 1.340(4) . ?
N1 C5 1.348(4) . ?
N2 C10 1.335(5) . ?
N2 C6 1.337(5) . ?
N3 C15 1.335(5) . ?
N3 C11 1.340(5) . ?
N3 Ni1 2.124(3) 4_686 ?
N4 C22 1.132(11) . ?
O1 S1 1.504(5) . ?
O2 S1 1.446(5) . ?
O3 S1 1.478(7) . ?
O4 S1 1.442(7) . ?
N4' C22' 1.138(17) . ?
O1' S1' 1.457(6) . ?
O2' S1' 1.490(5) . ?
O3' S1' 1.473(7) . ?
O4' S1' 1.455(7) . ?
C1 C2 1.388(5) . ?
C1 C8 1.501(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.395(5) . ?
C3 C16 1.496(5) . ?
C4 C5 1.376(5) . ?
C5 C13 1.502(5) . ?
C6 C7 1.371(5) . ?
C7 C8 1.380(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.376(5) . ?
C11 C12 1.380(5) . ?
C12 C13 1.393(5) . ?
C13 C14 1.380(6) . ?
C14 C15 1.373(5) . ?
C16 C17' 1.370(8) . ?
C16 C21 1.388(7) . ?
C16 C17 1.405(7) . ?
C16 C21' 1.405(8) . ?
C17 C18 1.400(7) . ?
C18 C19 1.385(7) . ?
C18 C22 1.508(12) . ?
C19 C20 1.382(7) . ?
C20 C21 1.382(7) . ?
C17' C18' 1.385(8) . ?
C18' C19' 1.382(8) . ?
C18' C22' 1.385(16) . ?
C19' C20' 1.383(8) . ?
C20' C21' 1.391(8) . ?

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
O5 Ni1 O1' 67.5(6) . . ?
O5 Ni1 O7 98.4(6) . . ?
O1' Ni1 O7 165.5(2) . . ?
O5 Ni1 O6 169.0(6) . . ?
O1' Ni1 O6 101.7(2) . . ?
O7 Ni1 O6 92.50(15) . . ?
O5 Ni1 N2 91.6(3) . . ?
O1' Ni1 N2 87.9(2) . . ?
O7 Ni1 N2 89.16(12) . . ?
O6 Ni1 N2 90.25(14) . . ?
O5 Ni1 N3 90.7(3) . 4_585 ?
O1' Ni1 N3 96.8(2) . 4_585 ?
O7 Ni1 N3 86.38(12) . 4_585 ?
O6 Ni1 N3 88.29(14) . 4_585 ?
N2 Ni1 N3 175.24(12) . 4_585 ?
O5 Ni1 O1 92.6(6) . . ?
O1' Ni1 O1 25.52(18) . . ?
O7 Ni1 O1 168.95(15) . . ?
O6 Ni1 O1 76.46(17) . . ?
N2 Ni1 O1 91.39(17) . . ?
N3 Ni1 O1 92.67(17) 4_585 . ?
O5 Ni1 O5' 19.6(2) . . ?
O1' Ni1 O5' 86.3(6) . . ?
O7 Ni1 O5' 79.3(6) . . ?
O6 Ni1 O5' 171.3(6) . . ?
N2 Ni1 O5' 86.8(3) . . ?
N3 Ni1 O5' 94.0(2) 4_585 . ?
O1 Ni1 O5' 111.8(6) . . ?
C1 N1 C5 117.8(3) . . ?
C10 N2 C6 115.9(3) . . ?
C10 N2 Ni1 124.6(3) . . ?
C6 N2 Ni1 119.3(3) . . ?
C15 N3 C11 116.5(3) . . ?
C15 N3 Ni1 123.0(3) . 4_686 ?
C11 N3 Ni1 120.6(3) . 4_686 ?
S1 O1 Ni1 126.1(3) . . ?
S1' O1' Ni1 135.5(4) . . ?
O4 S1 O2 111.2(5) . . ?
O4 S1 O3 107.4(8) . . ?
O2 S1 O3 109.9(4) . . ?
O4 S1 O1 112.5(6) . . ?
O2 S1 O1 109.4(3) . . ?
O3 S1 O1 106.3(6) . . ?
O4' S1' O1' 110.7(6) . . ?
O4' S1' O3' 111.7(7) . . ?
O1' S1' O3' 110.0(5) . . ?
O4' S1' O2' 109.8(5) . . ?
O1' S1' O2' 104.4(4) . . ?
O3' S1' O2' 110.1(5) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 C8 115.1(3) . . ?
C2 C1 C8 121.9(3) . . ?
C1 C2 C3 119.2(3) . . ?
C2 C3 C4 117.6(4) . . ?
C2 C3 C16 122.1(3) . . ?
C4 C3 C16 120.3(3) . . ?
C5 C4 C3 119.8(3) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C13 115.7(3) . . ?
C4 C5 C13 121.7(3) . . ?
N2 C6 C7 123.7(4) . . ?
C6 C7 C8 120.4(4) . . ?
C7 C8 C9 116.3(3) . . ?
C7 C8 C1 120.4(3) . . ?
C9 C8 C1 123.3(3) . . ?
C10 C9 C8 119.6(4) . . ?
N2 C10 C9 124.0(4) . . ?
N3 C11 C12 123.8(4) . . ?
C11 C12 C13 119.2(4) . . ?
C14 C13 C12 116.7(3) . . ?
C14 C13 C5 121.3(3) . . ?
C12 C13 C5 121.9(4) . . ?
C15 C14 C13 120.6(4) . . ?
N3 C15 C14 123.2(4) . . ?
C17' C16 C21 104.5(6) . . ?
C17' C16 C17 12.2(7) . . ?
C21 C16 C17 116.5(5) . . ?
C17' C16 C21' 120.5(6) . . ?
C21 C16 C21' 16.5(6) . . ?
C17 C16 C21' 132.5(6) . . ?
C17' C16 C3 128.1(6) . . ?
C21 C16 C3 127.3(5) . . ?
C17 C16 C3 116.2(4) . . ?
C21' C16 C3 111.3(5) . . ?
C18 C17 C16 121.6(6) . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 C22 116.1(6) . . ?
C17 C18 C22 123.9(6) . . ?
C20 C19 C18 118.8(6) . . ?
C19 C20 C21 120.9(6) . . ?
C20 C21 C16 122.2(6) . . ?
N4 C22 C18 179.2(10) . . ?
C16 C17' C18' 118.2(8) . . ?
C19' C18' C22' 123.7(10) . . ?
C19' C18' C17' 121.8(8) . . ?
C22' C18' C17' 114.5(9) . . ?
C18' C19' C20' 120.8(8) . . ?
C19' C20' C21' 117.7(8) . . ?
C20' C21' C16 121.1(8) . . ?
N4' C22' C18' 172.8(15) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 1009274'
#######################################################################
#
#                 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_140429c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Co2 N8 O15 S2'
_chemical_formula_weight         1104.84

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.6160(14)
_cell_length_b                   12.1893(11)
_cell_length_c                   25.892(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.274(2)
_cell_angle_gamma                90.00
_cell_volume                     4428.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4371
_cell_measurement_theta_min      2.9035
_cell_measurement_theta_max      24.355

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7764
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7764
_reflns_number_gt                5224
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0578P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7764
_refine_ls_number_parameters     641
_refine_ls_number_restraints     1782
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.14895(6) 0.28565(6) 0.22814(3) 0.0276(2) Uani 1 1 d U . .
Co2 Co 0.64727(7) 0.26599(6) 0.23621(3) 0.0266(2) Uani 1 1 d U . .
N1 N 0.1251(4) 0.4919(4) 0.48030(17) 0.0275(11) Uani 1 1 d U . .
N2 N 0.1482(4) 0.3843(4) 0.29777(18) 0.0291(12) Uani 1 1 d U . .
N3 N 0.1325(4) 0.3199(4) 0.65853(18) 0.0329(12) Uani 1 1 d U . .
N4 N 0.0171(6) 1.1625(6) 0.3990(3) 0.086(2) Uani 1 1 d U . .
N5 N 0.6241(3) 0.0037(4) -0.01404(17) 0.0250(11) Uani 1 1 d U . .
N6 N 0.6330(4) 0.1605(4) 0.16663(18) 0.0285(11) Uani 1 1 d U . .
N7 N 0.6450(4) 0.1325(4) -0.19491(17) 0.0279(12) Uani 1 1 d U . .
N8 N 0.4779(5) -0.6335(4) -0.1331(2) 0.0602(18) Uani 1 1 d U . .
O1 O 0.2424(3) 0.3963(3) 0.20606(16) 0.0360(10) Uani 1 1 d U . .
O2 O 0.3372(4) 0.3086(3) 0.15586(18) 0.0519(13) Uani 1 1 d U . .
O3 O 0.3928(3) 0.3168(4) 0.25292(18) 0.0569(14) Uani 1 1 d U . .
O4 O 0.3864(3) 0.4787(3) 0.19963(16) 0.0484(13) Uani 1 1 d U . .
O5 O 0.7757(3) 0.3409(3) 0.23217(17) 0.0423(11) Uani 1 1 d U . .
O6 O 0.8226(4) 0.3463(3) 0.15040(18) 0.0501(13) Uani 1 1 d U . .
O7 O 0.7309(3) 0.4951(3) 0.17358(17) 0.0453(12) Uani 1 1 d U . .
O8 O 0.8943(3) 0.4663(3) 0.22283(17) 0.0473(12) Uani 1 1 d U . .
O9 O 0.0380(3) 0.3868(3) 0.17954(16) 0.0492(13) Uani 1 1 d U . .
H9C H -0.0119 0.3561 0.1599 0.059 Uiso 1 1 d R . .
H9D H 0.0211 0.4260 0.2025 0.059 Uiso 1 1 d R . .
O10 O 0.2594(3) 0.1913(3) 0.27491(17) 0.0492(13) Uani 1 1 d U . .
H10C H 0.3097 0.2214 0.2713 0.059 Uiso 1 1 d R . .
H10D H 0.2744 0.1311 0.2917 0.059 Uiso 1 1 d R . .
O11 O 0.0536(3) 0.1778(3) 0.24982(16) 0.0406(11) Uani 1 1 d U . .
H11C H 0.0711 0.1119 0.2577 0.049 Uiso 1 1 d R . .
H11D H 0.0091 0.1926 0.2639 0.049 Uiso 1 1 d R . .
O12 O 0.5663(3) 0.3871(3) 0.18404(14) 0.0344(10) Uani 1 1 d U . .
H12C H 0.5200 0.4247 0.1883 0.041 Uiso 1 1 d R . .
H12D H 0.6103 0.4306 0.1814 0.041 Uiso 1 1 d R . .
O13 O 0.5312(3) 0.1804(3) 0.24739(15) 0.0393(11) Uani 1 1 d U . .
H13C H 0.4854 0.2134 0.2550 0.047 Uiso 1 1 d R . .
H13D H 0.5451 0.1233 0.2669 0.047 Uiso 1 1 d R . .
O14 O 0.7318(3) 0.1518(3) 0.29077(15) 0.0472(12) Uani 1 1 d U . .
H14C H 0.7915 0.1502 0.2946 0.057 Uiso 1 1 d R . .
H14D H 0.7131 0.0876 0.2958 0.057 Uiso 1 1 d R . .
O15 O 0.9135(4) 0.2178(4) 0.2952(2) 0.0791(17) Uani 1 1 d U . .
H15C H 0.8691 0.2647 0.2853 0.095 Uiso 1 1 d R . .
H15D H 0.9333 0.2174 0.3293 0.095 Uiso 1 1 d R . .
S1 S 0.80671(13) 0.41162(12) 0.19367(6) 0.0323(4) Uani 1 1 d U . .
S2 S 0.33970(12) 0.37329(12) 0.20255(6) 0.0314(4) Uani 1 1 d U . .
C1 C 0.1322(4) 0.5571(4) 0.4401(2) 0.0252(13) Uani 1 1 d U . .
C2 C 0.1363(5) 0.6706(5) 0.4446(2) 0.0299(14) Uani 1 1 d U . .
H2 H 0.1432 0.7136 0.4163 0.036 Uiso 1 1 calc R . .
C3 C 0.1299(5) 0.7186(4) 0.4921(2) 0.0296(13) Uani 1 1 d U . .
C4 C 0.1207(5) 0.6500(5) 0.5332(2) 0.0321(14) Uani 1 1 d U . .
H4 H 0.1145 0.6796 0.5652 0.039 Uiso 1 1 calc R . .
C5 C 0.1208(5) 0.5371(4) 0.5264(2) 0.0288(13) Uani 1 1 d U . .
C6 C 0.1404(5) 0.4931(4) 0.2980(2) 0.0315(14) Uani 1 1 d U . .
H6 H 0.1387 0.5310 0.2666 0.038 Uiso 1 1 calc R . .
C7 C 0.1347(5) 0.5528(4) 0.3421(2) 0.0303(14) Uani 1 1 d U . .
H7 H 0.1287 0.6287 0.3397 0.036 Uiso 1 1 calc R . .
C8 C 0.1378(4) 0.5004(4) 0.3901(2) 0.0266(13) Uani 1 1 d U . .
C9 C 0.1476(5) 0.3864(4) 0.3900(2) 0.0354(15) Uani 1 1 d U . .
H9 H 0.1510 0.3463 0.4210 0.043 Uiso 1 1 calc R . .
C10 C 0.1521(5) 0.3338(5) 0.3442(2) 0.0330(14) Uani 1 1 d U . .
H10 H 0.1582 0.2579 0.3454 0.040 Uiso 1 1 calc R . .
C11 C 0.1254(5) 0.4281(5) 0.6635(2) 0.0398(16) Uani 1 1 d U . .
H11 H 0.1262 0.4566 0.6969 0.048 Uiso 1 1 calc R . .
C12 C 0.1168(5) 0.4993(5) 0.6214(2) 0.0436(16) Uani 1 1 d U . .
H12 H 0.1098 0.5740 0.6267 0.052 Uiso 1 1 calc R . .
C13 C 0.1185(5) 0.4619(5) 0.5713(2) 0.0291(14) Uani 1 1 d U . .
C14 C 0.1232(5) 0.3503(5) 0.5667(2) 0.0381(16) Uani 1 1 d U . .
H14 H 0.1216 0.3195 0.5336 0.046 Uiso 1 1 calc R . .
C15 C 0.1302(5) 0.2832(5) 0.6099(2) 0.0337(15) Uani 1 1 d U . .
H15 H 0.1335 0.2079 0.6051 0.040 Uiso 1 1 calc R . .
C16 C 0.1361(5) 0.8394(5) 0.5011(2) 0.0332(14) Uani 1 1 d U . .
C17 C 0.0940(5) 0.9119(5) 0.4604(2) 0.0389(15) Uani 1 1 d U . .
H17 H 0.0611 0.8861 0.4265 0.047 Uiso 1 1 calc R . .
C18 C 0.1016(5) 1.0236(5) 0.4707(3) 0.0449(17) Uani 1 1 d U . .
C19 C 0.1535(6) 1.0629(6) 0.5209(3) 0.0501(18) Uani 1 1 d U . .
H19 H 0.1599 1.1380 0.5271 0.060 Uiso 1 1 calc R . .
C20 C 0.1946(6) 0.9910(6) 0.5607(3) 0.0524(19) Uani 1 1 d U . .
H20 H 0.2290 1.0170 0.5943 0.063 Uiso 1 1 calc R . .
C21 C 0.1856(5) 0.8811(5) 0.5515(3) 0.0444(16) Uani 1 1 d U . .
H21 H 0.2129 0.8327 0.5794 0.053 Uiso 1 1 calc R . .
C22 C 0.0563(7) 1.0995(6) 0.4299(3) 0.061(2) Uani 1 1 d U . .
C23 C 0.6191(4) -0.0487(4) 0.0305(2) 0.0255(13) Uani 1 1 d U . .
C24 C 0.6157(4) -0.1613(5) 0.0328(2) 0.0294(13) Uani 1 1 d U . .
H24 H 0.6108 -0.1954 0.0640 0.035 Uiso 1 1 calc R . .
C25 C 0.6196(4) -0.2236(4) -0.0106(2) 0.0265(13) Uani 1 1 d U . .
C26 C 0.6266(5) -0.1686(5) -0.0567(2) 0.0280(13) Uani 1 1 d U . .
H26 H 0.6310 -0.2080 -0.0867 0.034 Uiso 1 1 calc R . .
C27 C 0.6271(4) -0.0554(4) -0.0573(2) 0.0252(13) Uani 1 1 d U . .
C28 C 0.6367(4) 0.2006(5) 0.1187(2) 0.0301(13) Uani 1 1 d U . .
H28 H 0.6445 0.2758 0.1155 0.036 Uiso 1 1 calc R . .
C29 C 0.6294(5) 0.1359(4) 0.0743(2) 0.0300(14) Uani 1 1 d U . .
H29 H 0.6306 0.1677 0.0419 0.036 Uiso 1 1 calc R . .
C30 C 0.6202(4) 0.0231(4) 0.0778(2) 0.0242(13) Uani 1 1 d U . .
C31 C 0.6142(4) -0.0174(4) 0.1268(2) 0.0293(14) Uani 1 1 d U . .
H31 H 0.6059 -0.0922 0.1309 0.035 Uiso 1 1 calc R . .
C32 C 0.6204(5) 0.0520(4) 0.1691(2) 0.0292(13) Uani 1 1 d U . .
H32 H 0.6157 0.0223 0.2014 0.035 Uiso 1 1 calc R . .
C33 C 0.6455(5) 0.0235(5) -0.1951(2) 0.0355(15) Uani 1 1 d U . .
H33 H 0.6509 -0.0117 -0.2260 0.043 Uiso 1 1 calc R . .
C34 C 0.6386(5) -0.0410(4) -0.1527(2) 0.0322(14) Uani 1 1 d U . .
H34 H 0.6382 -0.1171 -0.1556 0.039 Uiso 1 1 calc R . .
C35 C 0.6322(4) 0.0084(4) -0.1054(2) 0.0261(13) Uani 1 1 d U . .
C36 C 0.6306(5) 0.1214(4) -0.1056(2) 0.0318(14) Uani 1 1 d U . .
H36 H 0.6260 0.1588 -0.0751 0.038 Uiso 1 1 calc R . .
C37 C 0.6356(5) 0.1797(5) -0.1499(2) 0.0337(15) Uani 1 1 d U . .
H37 H 0.6323 0.2558 -0.1488 0.040 Uiso 1 1 calc R . .
C38 C 0.6187(5) -0.3459(4) -0.0092(2) 0.0303(14) Uani 1 1 d U . .
C39 C 0.5728(5) -0.4065(4) -0.0538(2) 0.0340(14) Uani 1 1 d U . .
H39 H 0.5429 -0.3706 -0.0857 0.041 Uiso 1 1 calc R . .
C40 C 0.5703(5) -0.5198(5) -0.0518(2) 0.0345(15) Uani 1 1 d U . .
C41 C 0.6170(5) -0.5745(5) -0.0043(3) 0.0433(17) Uani 1 1 d U . .
H41 H 0.6159 -0.6507 -0.0027 0.052 Uiso 1 1 calc R . .
C42 C 0.6647(5) -0.5143(5) 0.0402(3) 0.0434(17) Uani 1 1 d U . .
H42 H 0.6973 -0.5500 0.0717 0.052 Uiso 1 1 calc R . .
C43 C 0.6641(5) -0.4019(5) 0.0379(2) 0.0357(15) Uani 1 1 d U . .
H43 H 0.6947 -0.3622 0.0685 0.043 Uiso 1 1 calc R . .
C44 C 0.5173(5) -0.5825(5) -0.0975(3) 0.0395(16) Uani 1 1 d U . .


_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
Co1 O10 2.073(4) . ?
Co1 O11 2.103(4) . ?
Co1 O1 2.110(4) . ?
Co1 O9 2.143(4) . ?
Co1 N2 2.169(4) . ?
Co1 N3 2.173(5) 4_565 ?
Co2 O13 2.080(4) . ?
Co2 O5 2.116(4) . ?
Co2 O14 2.117(4) . ?
Co2 O12 2.123(4) . ?
Co2 N6 2.175(4) . ?
Co2 N7 2.179(4) 4_566 ?
N1 C5 1.332(6) . ?
N1 C1 1.336(7) . ?
N2 C6 1.332(6) . ?
N2 C10 1.338(7) . ?
N3 C15 1.326(7) . ?
N3 C11 1.332(7) . ?
N3 Co1 2.173(5) 4_566 ?
N4 C22 1.141(9) . ?
N5 C23 1.339(7) . ?
N5 C27 1.343(6) . ?
N6 C32 1.339(6) . ?
N6 C28 1.350(7) . ?
N7 C33 1.329(7) . ?
N7 C37 1.341(6) . ?
N7 Co2 2.179(4) 4_565 ?
N8 C44 1.128(8) . ?
O1 S2 1.477(4) . ?
O2 S2 1.435(4) . ?
O3 S2 1.487(4) . ?
O4 S2 1.467(4) . ?
O5 S1 1.482(4) . ?
O6 S1 1.445(4) . ?
O7 S1 1.487(5) . ?
O8 S1 1.453(4) . ?
C1 C2 1.388(8) . ?
C1 C8 1.491(7) . ?
C2 C3 1.391(7) . ?
C3 C4 1.389(7) . ?
C3 C16 1.489(8) . ?
C4 C5 1.388(8) . ?
C5 C13 1.488(7) . ?
C6 C7 1.375(7) . ?
C7 C8 1.387(7) . ?
C8 C9 1.398(7) . ?
C9 C10 1.364(7) . ?
C11 C12 1.370(8) . ?
C12 C13 1.384(8) . ?
C13 C14 1.369(8) . ?
C14 C15 1.367(7) . ?
C16 C17 1.381(8) . ?
C16 C21 1.400(8) . ?
C17 C18 1.387(8) . ?
C18 C19 1.394(9) . ?
C18 C22 1.420(10) . ?
C19 C20 1.358(9) . ?
C20 C21 1.361(9) . ?
C23 C24 1.375(8) . ?
C23 C30 1.501(7) . ?
C24 C25 1.369(7) . ?
C25 C26 1.399(7) . ?
C25 C38 1.492(7) . ?
C26 C27 1.381(7) . ?
C27 C35 1.487(7) . ?
C28 C29 1.373(7) . ?
C29 C30 1.387(7) . ?
C30 C31 1.386(7) . ?
C31 C32 1.367(7) . ?
C33 C34 1.376(7) . ?
C34 C35 1.391(7) . ?
C35 C36 1.378(7) . ?
C36 C37 1.369(7) . ?
C38 C39 1.376(8) . ?
C38 C43 1.393(8) . ?
C39 C40 1.382(8) . ?
C40 C41 1.398(8) . ?
C40 C44 1.438(9) . ?
C41 C42 1.379(9) . ?
C42 C43 1.371(8) . ?

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
O10 Co1 O11 87.86(18) . . ?
O10 Co1 O1 93.21(17) . . ?
O11 Co1 O1 178.84(16) . . ?
O10 Co1 O9 178.25(18) . . ?
O11 Co1 O9 93.87(18) . . ?
O1 Co1 O9 85.06(17) . . ?
O10 Co1 N2 90.35(18) . . ?
O11 Co1 N2 88.10(17) . . ?
O1 Co1 N2 91.44(16) . . ?
O9 Co1 N2 89.43(17) . . ?
O10 Co1 N3 92.47(19) . 4_565 ?
O11 Co1 N3 85.61(17) . 4_565 ?
O1 Co1 N3 94.79(17) . 4_565 ?
O9 Co1 N3 87.94(18) . 4_565 ?
N2 Co1 N3 173.0(2) . 4_565 ?
O13 Co2 O5 173.09(17) . . ?
O13 Co2 O14 85.61(18) . . ?
O5 Co2 O14 87.52(18) . . ?
O13 Co2 O12 96.12(17) . . ?
O5 Co2 O12 90.71(16) . . ?
O14 Co2 O12 177.06(16) . . ?
O13 Co2 N6 85.76(17) . . ?
O5 Co2 N6 95.43(18) . . ?
O14 Co2 N6 93.82(16) . . ?
O12 Co2 N6 88.69(16) . . ?
O13 Co2 N7 88.33(16) . 4_566 ?
O5 Co2 N7 90.72(17) . 4_566 ?
O14 Co2 N7 88.13(16) . 4_566 ?
O12 Co2 N7 89.55(15) . 4_566 ?
N6 Co2 N7 173.6(2) . 4_566 ?
C5 N1 C1 119.0(5) . . ?
C6 N2 C10 115.8(5) . . ?
C6 N2 Co1 125.2(4) . . ?
C10 N2 Co1 118.9(4) . . ?
C15 N3 C11 116.3(5) . . ?
C15 N3 Co1 123.7(4) . 4_566 ?
C11 N3 Co1 120.0(4) . 4_566 ?
C23 N5 C27 119.1(5) . . ?
C32 N6 C28 116.3(5) . . ?
C32 N6 Co2 121.8(3) . . ?
C28 N6 Co2 121.9(4) . . ?
C33 N7 C37 115.7(5) . . ?
C33 N7 Co2 124.3(4) . 4_565 ?
C37 N7 Co2 119.7(4) . 4_565 ?
S2 O1 Co1 127.1(2) . . ?
S1 O5 Co2 136.6(3) . . ?
O6 S1 O8 110.2(3) . . ?
O6 S1 O5 110.3(3) . . ?
O8 S1 O5 108.0(3) . . ?
O6 S1 O7 111.8(3) . . ?
O8 S1 O7 109.2(3) . . ?
O5 S1 O7 107.2(3) . . ?
O2 S2 O4 109.9(3) . . ?
O2 S2 O1 111.0(3) . . ?
O4 S2 O1 107.8(3) . . ?
O2 S2 O3 111.6(3) . . ?
O4 S2 O3 108.4(3) . . ?
O1 S2 O3 108.0(3) . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 C8 115.9(5) . . ?
C2 C1 C8 121.5(5) . . ?
C1 C2 C3 118.8(5) . . ?
C4 C3 C2 118.0(5) . . ?
C4 C3 C16 119.4(5) . . ?
C2 C3 C16 122.6(5) . . ?
C3 C4 C5 119.7(5) . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C13 117.5(5) . . ?
C4 C5 C13 120.7(5) . . ?
N2 C6 C7 123.7(5) . . ?
C6 C7 C8 120.4(5) . . ?
C7 C8 C9 115.7(5) . . ?
C7 C8 C1 124.7(5) . . ?
C9 C8 C1 119.6(5) . . ?
C10 C9 C8 119.9(5) . . ?
N2 C10 C9 124.4(5) . . ?
N3 C11 C12 122.9(5) . . ?
C11 C12 C13 121.0(6) . . ?
C14 C13 C12 115.1(5) . . ?
C14 C13 C5 122.2(5) . . ?
C12 C13 C5 122.7(5) . . ?
C15 C14 C13 121.1(6) . . ?
N3 C15 C14 123.5(5) . . ?
C17 C16 C21 118.9(5) . . ?
C17 C16 C3 121.3(6) . . ?
C21 C16 C3 119.8(6) . . ?
C16 C17 C18 119.2(6) . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 C22 120.1(7) . . ?
C19 C18 C22 119.2(6) . . ?
C20 C19 C18 119.7(6) . . ?
C19 C20 C21 120.2(7) . . ?
C20 C21 C16 121.3(6) . . ?
N4 C22 C18 176.3(9) . . ?
N5 C23 C24 121.6(5) . . ?
N5 C23 C30 115.8(5) . . ?
C24 C23 C30 122.6(5) . . ?
C25 C24 C23 120.6(5) . . ?
C24 C25 C26 117.7(5) . . ?
C24 C25 C38 122.2(5) . . ?
C26 C25 C38 120.1(5) . . ?
C27 C26 C25 119.4(5) . . ?
N5 C27 C26 121.7(5) . . ?
N5 C27 C35 116.1(5) . . ?
C26 C27 C35 122.2(5) . . ?
N6 C28 C29 123.2(5) . . ?
C28 C29 C30 120.1(5) . . ?
C31 C30 C29 116.4(5) . . ?
C31 C30 C23 123.4(5) . . ?
C29 C30 C23 120.2(5) . . ?
C32 C31 C30 120.4(5) . . ?
N6 C32 C31 123.5(5) . . ?
N7 C33 C34 124.5(5) . . ?
C33 C34 C35 119.5(5) . . ?
C36 C35 C34 115.8(5) . . ?
C36 C35 C27 121.3(5) . . ?
C34 C35 C27 122.8(5) . . ?
C37 C36 C35 121.1(5) . . ?
N7 C37 C36 123.2(5) . . ?
C39 C38 C43 118.2(5) . . ?
C39 C38 C25 121.5(5) . . ?
C43 C38 C25 120.3(5) . . ?
C38 C39 C40 121.2(6) . . ?
C39 C40 C41 119.8(6) . . ?
C39 C40 C44 121.0(6) . . ?
C41 C40 C44 119.1(5) . . ?
C42 C41 C40 119.3(6) . . ?
C43 C42 C41 120.0(6) . . ?
C42 C43 C38 121.5(6) . . ?
N8 C44 C40 178.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 1009275'
#######################################################################
#
#                 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_140430f

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cd2 N8 O15 S2'
_chemical_formula_weight         1211.78

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   14.8543(14)
_cell_length_b                   12.3149(11)
_cell_length_c                   26.163(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.126(2)
_cell_angle_gamma                90.00
_cell_volume                     4597.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4251
_cell_measurement_theta_min      2.3155
_cell_measurement_theta_max      25.098

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22548
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8108
_reflns_number_gt                4732
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0755P)²+10.3195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8108
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1871
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.08563(5) 0.73393(5) 0.23680(2) 0.0368(2) Uani 1 1 d . . .
Cd2 Cd 0.57288(5) 0.70133(5) 0.22817(2) 0.0395(2) Uani 1 1 d . . .
N1 N -0.1367(5) 1.0042(5) -0.0140(2) 0.0309(16) Uani 1 1 d . . .
N2 N 0.0309(5) 0.8478(5) 0.1636(3) 0.0364(17) Uani 1 1 d . . .
N3 N -0.3367(5) 0.8762(5) -0.1919(3) 0.0341(17) Uani 1 1 d . . .
N4 N -0.1048(7) 1.6438(7) -0.1281(4) 0.071(3) Uani 1 1 d . . .
N5 N 0.3582(5) 1.0000(5) -0.0175(2) 0.0332(17) Uani 1 1 d . . .
N6 N 0.5251(5) 0.8206(6) 0.1559(3) 0.0419(19) Uani 1 1 d . . .
N7 N 0.1545(5) 0.9014(6) -0.1982(3) 0.0382(18) Uani 1 1 d . . .
N8 N 0.3766(9) 1.6672(9) -0.0969(5) 0.100(4) Uani 1 1 d . . .
O1 O -0.0574(5) 0.6555(6) 0.2342(3) 0.077(2) Uani 1 1 d . . .
O2 O -0.0621(4) 0.5059(5) 0.1757(3) 0.0567(18) Uani 1 1 d . . .
O3 O -0.1810(5) 0.5313(6) 0.2221(3) 0.069(2) Uani 1 1 d . . .
O4 O -0.1782(5) 0.6494(6) 0.1512(3) 0.078(2) Uani 1 1 d . . .
O5 O 0.4464(4) 0.5845(4) 0.2072(2) 0.0424(15) Uani 1 1 d . . .
O6 O 0.3553(5) 0.6888(7) 0.2514(3) 0.083(3) Uani 1 1 d . . .
O7 O 0.2905(4) 0.5309(5) 0.2015(3) 0.065(2) Uani 1 1 d . . .
O8 O 0.3173(5) 0.6878(5) 0.1550(3) 0.066(2) Uani 1 1 d . . .
O9 O 0.1088(4) 0.6041(4) 0.1780(2) 0.0420(15) Uani 1 1 d . . .
H9C H 0.0642 0.5620 0.1793 0.050 Uiso 1 1 d R . .
H9D H 0.1598 0.5684 0.1863 0.050 Uiso 1 1 d R . .
O10 O 0.2211(4) 0.8322(5) 0.2511(3) 0.0519(17) Uani 1 1 d . . .
H10C H 0.2721 0.7971 0.2563 0.062 Uiso 1 1 d R . .
H10D H 0.2316 0.8907 0.2690 0.062 Uiso 1 1 d R . .
O11 O 0.0528(5) 0.8552(5) 0.2986(2) 0.0527(17) Uani 1 1 d . . .
H11C H 0.0508 0.9241 0.2968 0.063 Uiso 1 1 d R . .
H11D H -0.0006 0.8321 0.2996 0.063 Uiso 1 1 d R . .
O12 O 0.6329(5) 0.5879(6) 0.1727(3) 0.070(2) Uani 1 1 d . . .
H12C H 0.6727 0.5535 0.1969 0.084 Uiso 1 1 d R . .
H12D H 0.6630 0.6220 0.1545 0.084 Uiso 1 1 d R . .
O13 O 0.7007(5) 0.8197(5) 0.2516(3) 0.065(2) Uani 1 1 d . . .
H13C H 0.7572 0.8026 0.2669 0.078 Uiso 1 1 d R . .
H13D H 0.6925 0.8854 0.2591 0.078 Uiso 1 1 d R . .
O14 O 0.5182(5) 0.8042(6) 0.2862(3) 0.076(2) Uani 1 1 d . . .
H14C H 0.4619 0.7815 0.2770 0.091 Uiso 1 1 d R . .
H14D H 0.5188 0.8692 0.2972 0.091 Uiso 1 1 d R . .
O15 O 0.8823(6) 0.7742(8) 0.3010(4) 0.106(3) Uani 1 1 d . . .
H15C H 0.9136 0.7255 0.2906 0.127 Uiso 1 1 d R . .
H15D H 0.8957 0.7724 0.3348 0.127 Uiso 1 1 d R . .
S1 S -0.12083(17) 0.58559(19) 0.19480(9) 0.0438(6) Uani 1 1 d . . .
S2 S 0.35127(16) 0.62500(17) 0.20252(9) 0.0375(5) Uani 1 1 d . . .
C1 C -0.0882(6) 1.0560(6) 0.0302(3) 0.0308(19) Uani 1 1 d . . .
C2 C -0.0828(6) 1.1684(6) 0.0329(3) 0.033(2) Uani 1 1 d . . .
H2 H -0.0472 1.2020 0.0638 0.040 Uiso 1 1 calc R . .
C3 C -0.1306(6) 1.2309(6) -0.0104(3) 0.0325(19) Uani 1 1 d . . .
C4 C -0.1817(6) 1.1769(6) -0.0567(3) 0.0314(19) Uani 1 1 d . . .
H4 H -0.2138 1.2156 -0.0867 0.038 Uiso 1 1 calc R . .
C5 C -0.1830(5) 1.0630(6) -0.0564(3) 0.0291(19) Uani 1 1 d . . .
C6 C -0.0214(6) 0.8080(7) 0.1170(3) 0.041(2) Uani 1 1 d . . .
H6 H -0.0339 0.7339 0.1143 0.049 Uiso 1 1 calc R . .
C7 C -0.0575(6) 0.8731(7) 0.0729(3) 0.037(2) Uani 1 1 d . . .
H7 H -0.0913 0.8420 0.0409 0.044 Uiso 1 1 calc R . .
C8 C -0.0433(5) 0.9855(6) 0.0762(3) 0.0299(19) Uani 1 1 d . . .
C9 C 0.0116(6) 1.0249(7) 0.1246(3) 0.037(2) Uani 1 1 d . . .
H9 H 0.0243 1.0988 0.1289 0.045 Uiso 1 1 calc R . .
C10 C 0.0472(6) 0.9543(6) 0.1663(3) 0.038(2) Uani 1 1 d . . .
H10 H 0.0846 0.9827 0.1980 0.045 Uiso 1 1 calc R . .
C11 C -0.3373(6) 0.9835(7) -0.1925(3) 0.040(2) Uani 1 1 d . . .
H11 H -0.3723 1.0180 -0.2233 0.048 Uiso 1 1 calc R . .
C12 C -0.2899(6) 1.0474(7) -0.1508(3) 0.040(2) Uani 1 1 d . . .
H12 H -0.2938 1.1227 -0.1536 0.048 Uiso 1 1 calc R . .
C13 C -0.2359(6) 0.9993(6) -0.1044(3) 0.0301(19) Uani 1 1 d . . .
C14 C -0.2348(6) 0.8866(7) -0.1031(3) 0.042(2) Uani 1 1 d . . .
H14 H -0.2008 0.8502 -0.0727 0.051 Uiso 1 1 calc R . .
C15 C -0.2843(7) 0.8290(7) -0.1470(3) 0.046(2) Uani 1 1 d . . .
H15 H -0.2813 0.7536 -0.1457 0.056 Uiso 1 1 calc R . .
C16 C -0.1279(6) 1.3529(6) -0.0083(3) 0.032(2) Uani 1 1 d . . .
C17 C -0.1248(6) 1.4140(7) -0.0520(3) 0.038(2) Uani 1 1 d . . .
H17 H -0.1254 1.3798 -0.0838 0.046 Uiso 1 1 calc R . .
C18 C -0.1209(6) 1.5272(7) -0.0484(4) 0.040(2) Uani 1 1 d . . .
C19 C -0.1220(7) 1.5785(7) -0.0017(4) 0.050(3) Uani 1 1 d . . .
H19 H -0.1205 1.6540 0.0001 0.060 Uiso 1 1 calc R . .
C20 C -0.1255(7) 1.5184(7) 0.0427(4) 0.050(3) Uani 1 1 d . . .
H20 H -0.1262 1.5534 0.0741 0.060 Uiso 1 1 calc R . .
C21 C -0.1279(6) 1.4058(7) 0.0398(3) 0.042(2) Uani 1 1 d . . .
H21 H -0.1296 1.3651 0.0694 0.051 Uiso 1 1 calc R . .
C22 C -0.1134(7) 1.5910(7) -0.0935(4) 0.051(3) Uani 1 1 d . . .
C23 C 0.4083(6) 1.0437(7) 0.0283(3) 0.035(2) Uani 1 1 d . . .
C24 C 0.4162(6) 1.1546(7) 0.0359(3) 0.040(2) Uani 1 1 d . . .
H24 H 0.4545 1.1826 0.0675 0.047 Uiso 1 1 calc R . .
C25 C 0.3669(6) 1.2243(7) -0.0039(3) 0.037(2) Uani 1 1 d . . .
C26 C 0.3131(6) 1.1788(6) -0.0515(3) 0.034(2) Uani 1 1 d . . .
H26 H 0.2786 1.2227 -0.0790 0.041 Uiso 1 1 calc R . .
C27 C 0.3124(6) 1.0647(6) -0.0570(3) 0.0305(19) Uani 1 1 d . . .
C28 C 0.4775(7) 0.7861(8) 0.1083(4) 0.054(3) Uani 1 1 d . . .
H28 H 0.4669 0.7120 0.1030 0.065 Uiso 1 1 calc R . .
C29 C 0.4424(6) 0.8562(7) 0.0654(3) 0.045(2) Uani 1 1 d . . .
H29 H 0.4113 0.8281 0.0322 0.054 Uiso 1 1 calc R . .
C30 C 0.4535(6) 0.9662(7) 0.0721(3) 0.0316(19) Uani 1 1 d . . .
C31 C 0.5042(7) 1.0004(7) 0.1219(4) 0.051(3) Uani 1 1 d . . .
H31 H 0.5159 1.0741 0.1281 0.062 Uiso 1 1 calc R . .
C32 C 0.5375(7) 0.9288(8) 0.1622(3) 0.055(3) Uani 1 1 d . . .
H32 H 0.5701 0.9554 0.1954 0.065 Uiso 1 1 calc R . .
C33 C 0.1632(6) 1.0084(7) -0.1973(3) 0.041(2) Uani 1 1 d . . .
H33 H 0.1345 1.0468 -0.2281 0.049 Uiso 1 1 calc R . .
C34 C 0.2127(6) 1.0662(7) -0.1532(3) 0.039(2) Uani 1 1 d . . .
H34 H 0.2162 1.1415 -0.1544 0.046 Uiso 1 1 calc R . .
C35 C 0.2570(5) 1.0105(6) -0.1071(3) 0.0271(18) Uani 1 1 d . . .
C36 C 0.2484(6) 0.8982(7) -0.1077(3) 0.039(2) Uani 1 1 d . . .
H36 H 0.2767 0.8577 -0.0775 0.047 Uiso 1 1 calc R . .
C37 C 0.1968(6) 0.8471(7) -0.1539(3) 0.041(2) Uani 1 1 d . . .
H37 H 0.1917 0.7719 -0.1540 0.049 Uiso 1 1 calc R . .
C38 C 0.3690(6) 1.3441(7) 0.0051(4) 0.041(2) Uani 1 1 d . . .
C39 C 0.3694(6) 1.4163(7) -0.0356(3) 0.043(2) Uani 1 1 d . . .
H39 H 0.3702 1.3911 -0.0690 0.052 Uiso 1 1 calc R . .
C40 C 0.3687(6) 1.5282(7) -0.0253(4) 0.049(3) Uani 1 1 d . . .
C41 C 0.3649(8) 1.5660(8) 0.0243(5) 0.066(3) Uani 1 1 d . . .
H41 H 0.3612 1.6401 0.0302 0.079 Uiso 1 1 calc R . .
C42 C 0.3668(8) 1.4943(8) 0.0636(4) 0.066(3) Uani 1 1 d . . .
H42 H 0.3670 1.5196 0.0971 0.079 Uiso 1 1 calc R . .
C43 C 0.3684(7) 1.3859(8) 0.0549(4) 0.054(3) Uani 1 1 d . . .
H43 H 0.3692 1.3382 0.0825 0.064 Uiso 1 1 calc R . .
C44 C 0.3712(8) 1.6042(9) -0.0671(5) 0.067(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O10 2.287(6) . ?
Cd1 O9 2.310(5) . ?
Cd1 O1 2.317(7) . ?
Cd1 N2 2.330(6) . ?
Cd1 N3 2.335(7) 4_676 ?
Cd1 O11 2.349(6) . ?
Cd2 O14 2.292(7) . ?
Cd2 O5 2.308(6) . ?
Cd2 O13 2.337(6) . ?
Cd2 N7 2.342(7) 4_676 ?
Cd2 N6 2.343(7) . ?
Cd2 O12 2.360(7) . ?
N1 C5 1.341(9) . ?
N1 C1 1.342(10) . ?
N2 C10 1.332(10) . ?
N2 C6 1.342(10) . ?
N3 C11 1.322(10) . ?
N3 C15 1.347(10) . ?
N3 Cd1 2.335(7) 4_575 ?
N4 C22 1.151(12) . ?
N5 C27 1.331(10) . ?
N5 C23 1.336(10) . ?
N6 C28 1.320(11) . ?
N6 C32 1.349(11) . ?
N7 C33 1.323(10) . ?
N7 C37 1.334(10) . ?
N7 Cd2 2.342(7) 4_575 ?
N8 C44 1.119(13) . ?
O1 S1 1.467(7) . ?
O2 S1 1.489(7) . ?
O3 S1 1.453(7) . ?
O4 S1 1.450(7) . ?
O5 S2 1.471(6) . ?
O6 S2 1.487(7) . ?
O7 S2 1.465(6) . ?
O8 S2 1.432(6) . ?
C1 C2 1.387(11) . ?
C1 C8 1.484(11) . ?
C2 C3 1.391(11) . ?
C3 C4 1.404(11) . ?
C3 C16 1.503(11) . ?
C4 C5 1.402(10) . ?
C5 C13 1.505(10) . ?
C6 C7 1.386(11) . ?
C7 C8 1.399(11) . ?
C8 C9 1.388(11) . ?
C9 C10 1.381(11) . ?
C11 C12 1.371(11) . ?
C12 C13 1.388(10) . ?
C13 C14 1.387(11) . ?
C14 C15 1.377(11) . ?
C16 C17 1.381(11) . ?
C16 C21 1.416(11) . ?
C17 C18 1.398(11) . ?
C18 C19 1.382(12) . ?
C18 C22 1.446(13) . ?
C19 C20 1.390(13) . ?
C20 C21 1.389(12) . ?
C23 C24 1.380(11) . ?
C23 C30 1.500(11) . ?
C24 C25 1.389(11) . ?
C25 C26 1.398(11) . ?
C25 C38 1.494(11) . ?
C26 C27 1.413(11) . ?
C27 C35 1.498(10) . ?
C28 C29 1.395(12) . ?
C29 C30 1.370(11) . ?
C30 C31 1.378(11) . ?
C31 C32 1.358(12) . ?
C33 C34 1.381(11) . ?
C34 C35 1.384(11) . ?
C35 C36 1.388(11) . ?
C36 C37 1.390(11) . ?
C38 C39 1.390(12) . ?
C38 C43 1.402(12) . ?
C39 C40 1.405(12) . ?
C40 C41 1.392(14) . ?
C40 C44 1.447(15) . ?
C41 C42 1.350(15) . ?
C42 C43 1.355(13) . ?

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
O10 Cd1 O9 100.8(2) . . ?
O10 Cd1 O1 169.3(2) . . ?
O9 Cd1 O1 89.8(2) . . ?
O10 Cd1 N2 84.6(2) . . ?
O9 Cd1 N2 87.2(2) . . ?
O1 Cd1 N2 96.8(3) . . ?
O10 Cd1 N3 87.7(2) . 4_676 ?
O9 Cd1 N3 89.9(2) . 4_676 ?
O1 Cd1 N3 91.6(3) . 4_676 ?
N2 Cd1 N3 171.1(2) . 4_676 ?
O10 Cd1 O11 83.8(2) . . ?
O9 Cd1 O11 174.9(2) . . ?
O1 Cd1 O11 85.5(2) . . ?
N2 Cd1 O11 95.2(2) . . ?
N3 Cd1 O11 88.3(2) 4_676 . ?
O14 Cd2 O5 95.0(2) . . ?
O14 Cd2 O13 83.9(3) . . ?
O5 Cd2 O13 178.6(2) . . ?
O14 Cd2 N7 87.2(3) . 4_676 ?
O5 Cd2 N7 93.4(2) . 4_676 ?
O13 Cd2 N7 85.6(2) . 4_676 ?
O14 Cd2 N6 96.0(3) . . ?
O5 Cd2 N6 98.9(2) . . ?
O13 Cd2 N6 82.1(2) . . ?
N7 Cd2 N6 166.9(3) 4_676 . ?
O14 Cd2 O12 176.5(3) . . ?
O5 Cd2 O12 84.6(2) . . ?
O13 Cd2 O12 96.5(3) . . ?
N7 Cd2 O12 89.4(2) 4_676 . ?
N6 Cd2 O12 87.5(3) . . ?
C5 N1 C1 119.0(7) . . ?
C10 N2 C6 117.3(7) . . ?
C10 N2 Cd1 122.2(5) . . ?
C6 N2 Cd1 120.5(5) . . ?
C11 N3 C15 116.2(7) . . ?
C11 N3 Cd1 124.8(5) . 4_575 ?
C15 N3 Cd1 118.9(5) . 4_575 ?
C27 N5 C23 119.4(7) . . ?
C28 N6 C32 116.9(8) . . ?
C28 N6 Cd2 121.6(6) . . ?
C32 N6 Cd2 121.3(5) . . ?
C33 N7 C37 117.6(7) . . ?
C33 N7 Cd2 125.3(5) . 4_575 ?
C37 N7 Cd2 117.1(5) . 4_575 ?
S1 O1 Cd1 132.1(5) . . ?
S2 O5 Cd2 120.5(3) . . ?
O4 S1 O3 109.2(5) . . ?
O4 S1 O1 110.9(5) . . ?
O3 S1 O1 106.7(5) . . ?
O4 S1 O2 111.4(5) . . ?
O3 S1 O2 111.1(4) . . ?
O1 S1 O2 107.5(4) . . ?
O8 S2 O7 110.1(4) . . ?
O8 S2 O5 110.8(4) . . ?
O7 S2 O5 107.8(4) . . ?
O8 S2 O6 112.4(5) . . ?
O7 S2 O6 108.2(5) . . ?
O5 S2 O6 107.4(4) . . ?
N1 C1 C2 121.8(7) . . ?
N1 C1 C8 115.8(7) . . ?
C2 C1 C8 122.4(7) . . ?
C1 C2 C3 120.1(7) . . ?
C2 C3 C4 118.1(7) . . ?
C2 C3 C16 121.3(7) . . ?
C4 C3 C16 120.6(7) . . ?
C5 C4 C3 118.3(7) . . ?
N1 C5 C4 122.6(7) . . ?
N1 C5 C13 115.9(7) . . ?
C4 C5 C13 121.4(7) . . ?
N2 C6 C7 122.5(8) . . ?
C6 C7 C8 120.2(7) . . ?
C9 C8 C7 116.3(7) . . ?
C9 C8 C1 123.6(7) . . ?
C7 C8 C1 120.1(7) . . ?
C10 C9 C8 119.9(8) . . ?
N2 C10 C9 123.7(7) . . ?
N3 C11 C12 124.4(8) . . ?
C11 C12 C13 119.7(8) . . ?
C14 C13 C12 116.6(7) . . ?
C14 C13 C5 120.1(7) . . ?
C12 C13 C5 123.2(7) . . ?
C15 C14 C13 119.7(7) . . ?
N3 C15 C14 123.4(8) . . ?
C17 C16 C21 119.6(8) . . ?
C17 C16 C3 121.3(7) . . ?
C21 C16 C3 119.1(7) . . ?
C16 C17 C18 119.9(8) . . ?
C19 C18 C17 120.3(8) . . ?
C19 C18 C22 119.7(8) . . ?
C17 C18 C22 119.9(8) . . ?
C18 C19 C20 120.6(8) . . ?
C21 C20 C19 119.5(9) . . ?
C20 C21 C16 120.1(8) . . ?
N4 C22 C18 177.5(11) . . ?
N5 C23 C24 122.2(7) . . ?
N5 C23 C30 116.6(7) . . ?
C24 C23 C30 121.2(7) . . ?
C23 C24 C25 119.8(8) . . ?
C24 C25 C26 118.2(8) . . ?
C24 C25 C38 120.6(7) . . ?
C26 C25 C38 121.2(8) . . ?
C25 C26 C27 118.3(7) . . ?
N5 C27 C26 122.0(7) . . ?
N5 C27 C35 116.8(7) . . ?
C26 C27 C35 121.2(7) . . ?
N6 C28 C29 122.8(9) . . ?
C30 C29 C28 120.3(8) . . ?
C29 C30 C31 115.9(8) . . ?
C29 C30 C23 121.4(7) . . ?
C31 C30 C23 122.6(8) . . ?
C32 C31 C30 121.4(9) . . ?
N6 C32 C31 122.6(8) . . ?
N7 C33 C34 123.7(8) . . ?
C33 C34 C35 119.1(8) . . ?
C34 C35 C36 117.7(7) . . ?
C34 C35 C27 123.7(7) . . ?
C36 C35 C27 118.6(7) . . ?
C35 C36 C37 119.1(8) . . ?
N7 C37 C36 122.8(8) . . ?
C39 C38 C43 118.7(8) . . ?
C39 C38 C25 121.1(8) . . ?
C43 C38 C25 120.2(8) . . ?
C38 C39 C40 118.5(9) . . ?
C41 C40 C39 120.8(9) . . ?
C41 C40 C44 120.2(9) . . ?
C39 C40 C44 119.0(10) . . ?
C42 C41 C40 119.5(9) . . ?
C41 C42 C43 120.9(10) . . ?
C42 C43 C38 121.5(10) . . ?
N8 C44 C40 175.4(14) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.928
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.161

#===END
_database_code_depnum_ccdc_archive 'CCDC 1009276'
