# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1053072'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H29 Cd2 N4 O8.50'
_chemical_formula_weight         974.51

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'
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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.057(5)
_cell_length_b                   12.600(5)
_cell_length_c                   13.982(5)
_cell_angle_alpha                82.660(5)
_cell_angle_beta                 84.841(5)
_cell_angle_gamma                82.541(5)
_cell_volume                     1910.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             970
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7495
_exptl_absorpt_correction_T_max  0.7902
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11015
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6695
_reflns_number_gt                5103
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0405P)²+0.5408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6695
_refine_ls_number_parameters     532
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.032
_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 0.63337(3) 0.10447(3) -0.03086(2) 0.02932(11) Uani 1 1 d . . .
Cd2 Cd -0.12045(3) 0.39748(3) 0.46986(2) 0.03117(11) Uani 1 1 d . . .
N1 N -0.3053(3) 0.3625(4) 0.4169(3) 0.0435(10) Uani 1 1 d . . .
N2 N -0.2656(3) 0.3793(3) 0.6013(3) 0.0353(9) Uani 1 1 d . . .
N3 N 0.7769(3) 0.1041(3) -0.1615(3) 0.0370(9) Uani 1 1 d . . .
N4 N 0.8184(3) 0.1447(3) 0.0162(3) 0.0373(9) Uani 1 1 d . . .
O1 O 0.5452(3) 0.1719(3) 0.1113(2) 0.0519(10) Uani 1 1 d . . .
O2 O 0.4825(3) 0.2600(3) -0.0232(2) 0.0512(10) Uani 1 1 d . . .
O3 O -0.0110(3) 0.2784(3) 0.3634(3) 0.0648(11) Uani 1 1 d . . .
O4 O -0.0122(3) 0.4509(3) 0.3209(2) 0.0511(9) Uani 1 1 d . . .
O5 O 0.1678(3) 0.4244(3) 0.5221(2) 0.0457(9) Uani 1 1 d . . .
O6 O 0.0146(3) 0.3267(3) 0.5745(3) 0.0560(10) Uani 1 1 d . . .
O7 O 0.5047(3) 0.0690(3) 0.8656(2) 0.0406(8) Uani 1 1 d . . .
O8 O 0.3256(3) 0.0603(3) 0.9525(2) 0.0407(8) Uani 1 1 d . . .
C1 C 0.3907(4) 0.0912(4) 0.8775(3) 0.0317(10) Uani 1 1 d . . .
C2 C 0.3254(3) 0.1575(4) 0.7975(3) 0.0288(10) Uani 1 1 d . . .
C3 C 0.2643(4) 0.2569(4) 0.8123(3) 0.0333(10) Uani 1 1 d . . .
H3 H 0.2644 0.2821 0.8720 0.040 Uiso 1 1 calc R . .
C4 C 0.2020(4) 0.3207(4) 0.7384(3) 0.0343(11) Uani 1 1 d . . .
H4 H 0.1635 0.3887 0.7493 0.041 Uiso 1 1 calc R . .
C5 C 0.1965(4) 0.2854(4) 0.6509(3) 0.0300(10) Uani 1 1 d . . .
C6 C 0.1194(4) 0.3508(4) 0.5761(3) 0.0381(12) Uani 1 1 d . . .
C7 C 0.2597(4) 0.1827(4) 0.6326(3) 0.0293(10) Uani 1 1 d . . .
C8 C 0.3256(4) 0.1185(3) 0.7059(3) 0.0274(10) Uani 1 1 d . . .
C9 C 0.3837(4) 0.0147(4) 0.6876(4) 0.0440(13) Uani 1 1 d . . .
H9 H 0.4234 -0.0301 0.7362 0.053 Uiso 1 1 calc R . .
C10 C 0.3813(5) -0.0193(5) 0.5995(4) 0.0583(16) Uani 1 1 d . . .
H10 H 0.4208 -0.0867 0.5879 0.070 Uiso 1 1 calc R . .
C11 C 0.3200(5) 0.0462(5) 0.5259(4) 0.0552(15) Uani 1 1 d . . .
H11 H 0.3204 0.0223 0.4657 0.066 Uiso 1 1 calc R . .
C12 C 0.2605(4) 0.1435(4) 0.5415(3) 0.0436(12) Uani 1 1 d . . .
H12 H 0.2194 0.1855 0.4921 0.052 Uiso 1 1 calc R . .
C13 C 0.0289(4) 0.3561(4) 0.3112(4) 0.0377(11) Uani 1 1 d . . .
C14 C 0.1358(4) 0.3315(4) 0.2390(3) 0.0290(10) Uani 1 1 d . . .
C15 C 0.2095(4) 0.2366(4) 0.2597(3) 0.0340(10) Uani 1 1 d . . .
H15 H 0.1875 0.1892 0.3131 0.041 Uiso 1 1 calc R . .
C16 C 0.3167(4) 0.2090(4) 0.2030(3) 0.0314(10) Uani 1 1 d . . .
H16 H 0.3644 0.1439 0.2193 0.038 Uiso 1 1 calc R . .
C17 C 0.3527(4) 0.2765(4) 0.1237(3) 0.0302(10) Uani 1 1 d . . .
C18 C 0.4687(4) 0.2354(4) 0.0666(3) 0.0337(11) Uani 1 1 d . . .
C19 C 0.2782(4) 0.3759(3) 0.0963(3) 0.0300(10) Uani 1 1 d . . .
C20 C 0.1673(4) 0.4024(3) 0.1548(3) 0.0293(10) Uani 1 1 d . . .
C21 C 0.0921(5) 0.4992(4) 0.1245(4) 0.0450(13) Uani 1 1 d . . .
H21 H 0.0195 0.5182 0.1607 0.054 Uiso 1 1 calc R . .
C22 C 0.1246(5) 0.5647(5) 0.0434(4) 0.0583(16) Uani 1 1 d . . .
H22 H 0.0730 0.6266 0.0239 0.070 Uiso 1 1 calc R . .
C23 C 0.2344(5) 0.5395(4) -0.0105(4) 0.0591(16) Uani 1 1 d . . .
H23 H 0.2565 0.5858 -0.0648 0.071 Uiso 1 1 calc R . .
C24 C 0.3092(5) 0.4489(4) 0.0151(4) 0.0451(13) Uani 1 1 d . . .
H24 H 0.3826 0.4342 -0.0214 0.054 Uiso 1 1 calc R . .
C25 C 0.8350(5) 0.1593(4) 0.1052(4) 0.0484(13) Uani 1 1 d . . .
H25 H 0.7668 0.1655 0.1491 0.058 Uiso 1 1 calc R . .
C26 C 0.9477(5) 0.1658(4) 0.1371(4) 0.0522(14) Uani 1 1 d . . .
H26 H 0.9558 0.1768 0.2006 0.063 Uiso 1 1 calc R . .
C27 C 1.0478(5) 0.1554(4) 0.0717(5) 0.0546(15) Uani 1 1 d . . .
H27 H 1.1255 0.1590 0.0907 0.066 Uiso 1 1 calc R . .
C28 C 1.0329(4) 0.1397(4) -0.0211(4) 0.0456(13) Uani 1 1 d . . .
H28 H 1.1000 0.1321 -0.0658 0.055 Uiso 1 1 calc R . .
C29 C 0.9159(4) 0.1354(3) -0.0475(4) 0.0350(11) Uani 1 1 d . . .
C30 C 0.8920(4) 0.1184(4) -0.1475(4) 0.0364(11) Uani 1 1 d . . .
C31 C 0.9816(5) 0.1171(5) -0.2229(4) 0.0577(16) Uani 1 1 d . . .
H31 H 1.0612 0.1264 -0.2123 0.069 Uiso 1 1 calc R . .
C32 C 0.9539(6) 0.1023(6) -0.3129(5) 0.074(2) Uani 1 1 d . . .
H32 H 1.0138 0.1021 -0.3641 0.089 Uiso 1 1 calc R . .
C33 C 0.8358(6) 0.0877(5) -0.3270(4) 0.0665(18) Uani 1 1 d . . .
H33 H 0.8147 0.0769 -0.3876 0.080 Uiso 1 1 calc R . .
C34 C 0.7508(5) 0.0893(5) -0.2506(4) 0.0515(14) Uani 1 1 d . . .
H34 H 0.6710 0.0797 -0.2603 0.062 Uiso 1 1 calc R . .
C35 C -0.2408(5) 0.3871(4) 0.6921(3) 0.0444(12) Uani 1 1 d . . .
H35 H -0.1628 0.4006 0.7033 0.053 Uiso 1 1 calc R . .
C36 C -0.3265(5) 0.3758(5) 0.7693(4) 0.0515(14) Uani 1 1 d . . .
H36 H -0.3063 0.3804 0.8317 0.062 Uiso 1 1 calc R . .
C37 C -0.4404(5) 0.3579(5) 0.7533(4) 0.0584(16) Uani 1 1 d . . .
H37 H -0.4997 0.3511 0.8045 0.070 Uiso 1 1 calc R . .
C38 C -0.4682(5) 0.3499(5) 0.6596(4) 0.0505(14) Uani 1 1 d . . .
H38 H -0.5455 0.3355 0.6477 0.061 Uiso 1 1 calc R . .
C39 C -0.3790(4) 0.3636(4) 0.5845(3) 0.0356(11) Uani 1 1 d . . .
C40 C -0.4028(4) 0.3604(4) 0.4819(3) 0.0349(11) Uani 1 1 d . . .
C41 C -0.5181(4) 0.3559(5) 0.4522(4) 0.0497(14) Uani 1 1 d . . .
H41 H -0.5858 0.3562 0.4969 0.060 Uiso 1 1 calc R . .
C42 C -0.5317(5) 0.3508(5) 0.3561(4) 0.0619(17) Uani 1 1 d . . .
H42 H -0.6087 0.3481 0.3352 0.074 Uiso 1 1 calc R . .
C43 C -0.4326(5) 0.3498(6) 0.2923(4) 0.0696(19) Uani 1 1 d . . .
H43 H -0.4401 0.3442 0.2275 0.084 Uiso 1 1 calc R . .
C44 C -0.3207(5) 0.3573(6) 0.3241(4) 0.0651(18) Uani 1 1 d . . .
H44 H -0.2531 0.3588 0.2795 0.078 Uiso 1 1 calc R . .
O1W O 0.9216(12) 0.0893(10) -0.5580(9) 0.135(4) Uani 0.50 1 d PU . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O8 2.232(3) 2_656 ?
Cd1 O7 2.241(3) 1_554 ?
Cd1 N3 2.309(4) . ?
Cd1 N4 2.339(4) . ?
Cd1 O1 2.343(3) . ?
Cd1 O2 2.410(3) . ?
Cd1 C18 2.691(4) . ?
Cd2 O6 2.208(3) . ?
Cd2 O5 2.252(3) 2_566 ?
Cd2 N2 2.337(4) . ?
Cd2 N1 2.347(4) . ?
Cd2 O4 2.372(3) . ?
Cd2 O3 2.389(4) . ?
Cd2 C13 2.708(5) . ?
N1 C44 1.335(6) . ?
N1 C40 1.347(6) . ?
N2 C39 1.340(6) . ?
N2 C35 1.342(6) . ?
N3 C30 1.343(6) . ?
N3 C34 1.345(6) . ?
N4 C25 1.313(6) . ?
N4 C29 1.338(6) . ?
O1 C18 1.240(5) . ?
O2 C18 1.254(5) . ?
O3 C13 1.248(6) . ?
O4 C13 1.241(6) . ?
O5 C6 1.263(6) . ?
O5 Cd2 2.252(3) 2_566 ?
O6 C6 1.238(6) . ?
O7 C1 1.255(5) . ?
O7 Cd1 2.241(3) 1_556 ?
O8 C1 1.266(5) . ?
O8 Cd1 2.232(3) 2_656 ?
C1 C2 1.491(6) . ?
C2 C3 1.375(6) . ?
C2 C8 1.429(6) . ?
C3 C4 1.400(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(6) . ?
C4 H4 0.9300 . ?
C5 C7 1.430(6) . ?
C5 C6 1.502(6) . ?
C7 C8 1.416(6) . ?
C7 C12 1.423(6) . ?
C8 C9 1.424(6) . ?
C9 C10 1.358(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.347(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.511(6) . ?
C14 C15 1.370(6) . ?
C14 C20 1.430(6) . ?
C15 C16 1.395(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(6) . ?
C16 H16 0.9300 . ?
C17 C19 1.435(6) . ?
C17 C18 1.517(6) . ?
C19 C24 1.414(6) . ?
C19 C20 1.437(6) . ?
C20 C21 1.424(6) . ?
C21 C22 1.364(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.348(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.377(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.492(7) . ?
C30 C31 1.381(7) . ?
C31 C32 1.362(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.377(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.350(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.385(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.488(6) . ?
C40 C41 1.386(6) . ?
C41 C42 1.377(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.349(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?

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
O8 Cd1 O7 99.48(12) 2_656 1_554 ?
O8 Cd1 N3 102.71(12) 2_656 . ?
O7 Cd1 N3 85.26(13) 1_554 . ?
O8 Cd1 N4 87.80(13) 2_656 . ?
O7 Cd1 N4 155.90(13) 1_554 . ?
N3 Cd1 N4 70.69(14) . . ?
O8 Cd1 O1 91.53(12) 2_656 . ?
O7 Cd1 O1 116.80(12) 1_554 . ?
N3 Cd1 O1 151.62(14) . . ?
N4 Cd1 O1 85.68(13) . . ?
O8 Cd1 O2 138.98(11) 2_656 . ?
O7 Cd1 O2 80.29(12) 1_554 . ?
N3 Cd1 O2 118.03(13) . . ?
N4 Cd1 O2 109.09(13) . . ?
O1 Cd1 O2 54.55(11) . . ?
O8 Cd1 C18 113.83(13) 2_656 . ?
O7 Cd1 C18 96.08(12) 1_554 . ?
N3 Cd1 C18 142.58(14) . . ?
N4 Cd1 C18 101.95(13) . . ?
O1 Cd1 C18 27.43(12) . . ?
O2 Cd1 C18 27.76(12) . . ?
O6 Cd2 O5 110.87(14) . 2_566 ?
O6 Cd2 N2 85.34(13) . . ?
O5 Cd2 N2 84.53(12) 2_566 . ?
O6 Cd2 N1 139.76(15) . . ?
O5 Cd2 N1 98.37(14) 2_566 . ?
N2 Cd2 N1 70.16(13) . . ?
O6 Cd2 O4 108.09(13) . . ?
O5 Cd2 O4 84.88(12) 2_566 . ?
N2 Cd2 O4 165.24(12) . . ?
N1 Cd2 O4 101.32(13) . . ?
O6 Cd2 O3 85.82(15) . . ?
O5 Cd2 O3 139.29(13) 2_566 . ?
N2 Cd2 O3 135.07(14) . . ?
N1 Cd2 O3 89.64(14) . . ?
O4 Cd2 O3 54.42(13) . . ?
O6 Cd2 C13 95.12(14) . . ?
O5 Cd2 C13 112.04(14) 2_566 . ?
N2 Cd2 C13 161.80(14) . . ?
N1 Cd2 C13 98.93(13) . . ?
O4 Cd2 C13 27.27(13) . . ?
O3 Cd2 C13 27.43(13) . . ?
C44 N1 C40 119.1(4) . . ?
C44 N1 Cd2 122.7(3) . . ?
C40 N1 Cd2 117.7(3) . . ?
C39 N2 C35 118.9(4) . . ?
C39 N2 Cd2 118.4(3) . . ?
C35 N2 Cd2 122.6(3) . . ?
C30 N3 C34 118.6(4) . . ?
C30 N3 Cd1 118.4(3) . . ?
C34 N3 Cd1 123.0(3) . . ?
C25 N4 C29 118.7(4) . . ?
C25 N4 Cd1 123.3(3) . . ?
C29 N4 Cd1 117.2(3) . . ?
C18 O1 Cd1 92.1(3) . . ?
C18 O2 Cd1 88.7(3) . . ?
C13 O3 Cd2 90.7(3) . . ?
C13 O4 Cd2 91.6(3) . . ?
C6 O5 Cd2 125.4(3) . 2_566 ?
C6 O6 Cd2 126.5(3) . . ?
C1 O7 Cd1 122.9(3) . 1_556 ?
C1 O8 Cd1 120.6(3) . 2_656 ?
O7 C1 O8 125.0(4) . . ?
O7 C1 C2 118.3(4) . . ?
O8 C1 C2 116.7(4) . . ?
C3 C2 C8 119.9(4) . . ?
C3 C2 C1 119.5(4) . . ?
C8 C2 C1 120.6(4) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C7 119.4(4) . . ?
C4 C5 C6 120.4(4) . . ?
C7 C5 C6 120.1(4) . . ?
O6 C6 O5 127.0(4) . . ?
O6 C6 C5 116.2(4) . . ?
O5 C6 C5 116.8(4) . . ?
C8 C7 C12 118.5(4) . . ?
C8 C7 C5 119.7(4) . . ?
C12 C7 C5 121.8(4) . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 C2 118.8(4) . . ?
C9 C8 C2 122.3(4) . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.9(5) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
O4 C13 O3 122.0(4) . . ?
O4 C13 C14 120.3(5) . . ?
O3 C13 C14 117.5(4) . . ?
O4 C13 Cd2 61.1(2) . . ?
O3 C13 Cd2 61.9(3) . . ?
C14 C13 Cd2 166.3(3) . . ?
C15 C14 C20 119.0(4) . . ?
C15 C14 C13 116.6(4) . . ?
C20 C14 C13 124.4(4) . . ?
C14 C15 C16 122.0(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C19 120.0(4) . . ?
C16 C17 C18 115.7(4) . . ?
C19 C17 C18 124.1(4) . . ?
O1 C18 O2 121.8(4) . . ?
O1 C18 C17 117.2(4) . . ?
O2 C18 C17 120.8(4) . . ?
O1 C18 Cd1 60.5(2) . . ?
O2 C18 Cd1 63.6(2) . . ?
C17 C18 Cd1 160.6(3) . . ?
C24 C19 C17 123.1(4) . . ?
C24 C19 C20 118.6(4) . . ?
C17 C19 C20 118.3(4) . . ?
C21 C20 C14 122.8(4) . . ?
C21 C20 C19 117.5(4) . . ?
C14 C20 C19 119.7(4) . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 121.3(5) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
N4 C25 C26 123.7(5) . . ?
N4 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C27 C26 C25 117.6(5) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
N4 C29 C28 121.4(5) . . ?
N4 C29 C30 116.5(4) . . ?
C28 C29 C30 122.1(4) . . ?
N3 C30 C31 120.6(5) . . ?
N3 C30 C29 116.4(4) . . ?
C31 C30 C29 123.0(4) . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.0(5) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 118.7(5) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
N3 C34 C33 122.9(5) . . ?
N3 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
N2 C35 C36 122.3(5) . . ?
N2 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C37 C36 C35 119.1(5) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 119.5(5) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 119.0(5) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
N2 C39 C38 121.1(4) . . ?
N2 C39 C40 116.6(4) . . ?
C38 C39 C40 122.3(4) . . ?
N1 C40 C41 120.4(4) . . ?
N1 C40 C39 116.5(4) . . ?
C41 C40 C39 123.2(4) . . ?
C42 C41 C40 119.4(5) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 119.5(5) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 119.3(5) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
N1 C44 C43 122.3(5) . . ?
N1 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.088


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1053073'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 Cd N2 O4.50'
_chemical_formula_weight         515.78

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'
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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   11.561(5)
_cell_length_b                   14.705(5)
_cell_length_c                   11.867(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.169(5)
_cell_angle_gamma                90.00
_cell_volume                     2009.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7510
_exptl_absorpt_correction_T_max  0.7662
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10505
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         24.23
_reflns_number_total             3242
_reflns_number_gt                2575
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0346P)²+0.4138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3242
_refine_ls_number_parameters     289
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.029
_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
Cd1 Cd -0.10467(2) 0.449433(18) 0.09349(2) 0.02872(11) Uani 1 1 d . . .
N1 N -0.1300(3) 0.3685(2) 0.2598(3) 0.0392(8) Uani 1 1 d . . .
N2 N -0.1022(3) 0.5520(2) 0.2445(2) 0.0354(8) Uani 1 1 d . . .
O1 O 0.2345(3) 0.43689(19) -0.0064(2) 0.0556(9) Uani 1 1 d . . .
O2 O 0.0915(2) 0.47785(18) 0.0920(2) 0.0407(7) Uani 1 1 d . . .
O3 O 0.4467(2) 0.18684(19) 0.4943(2) 0.0449(7) Uani 1 1 d . . .
O4 O 0.2634(2) 0.1468(2) 0.4896(2) 0.0455(7) Uani 1 1 d . . .
C1 C -0.1393(4) 0.2788(3) 0.2673(4) 0.0519(12) Uani 1 1 d . . .
H1 H -0.1323 0.2442 0.2028 0.062 Uiso 1 1 calc R . .
C2 C -0.1586(4) 0.2348(3) 0.3658(4) 0.0612(14) Uani 1 1 d . . .
H2 H -0.1643 0.1717 0.3677 0.073 Uiso 1 1 calc R . .
C3 C -0.1693(4) 0.2853(4) 0.4613(4) 0.0603(14) Uani 1 1 d . . .
H3 H -0.1832 0.2565 0.5286 0.072 Uiso 1 1 calc R . .
C4 C -0.1595(3) 0.3802(3) 0.4581(3) 0.0463(12) Uani 1 1 d . . .
C5 C -0.1391(3) 0.4196(3) 0.3534(3) 0.0349(10) Uani 1 1 d . . .
C6 C -0.1245(3) 0.5167(3) 0.3452(3) 0.0332(9) Uani 1 1 d . . .
C7 C -0.1317(3) 0.5708(3) 0.4427(3) 0.0450(12) Uani 1 1 d . . .
C8 C -0.1551(4) 0.5276(4) 0.5464(4) 0.0559(14) Uani 1 1 d . . .
H7 H -0.1617 0.5632 0.6104 0.067 Uiso 1 1 calc R . .
C9 C -0.1676(4) 0.4384(4) 0.5535(4) 0.0593(15) Uani 1 1 d . . .
H6 H -0.1820 0.4129 0.6225 0.071 Uiso 1 1 calc R . .
C10 C -0.1137(4) 0.6638(4) 0.4311(4) 0.0542(13) Uani 1 1 d . . .
H10 H -0.1190 0.7022 0.4928 0.065 Uiso 1 1 calc R . .
C11 C -0.0885(4) 0.6990(3) 0.3300(4) 0.0518(12) Uani 1 1 d . . .
H11 H -0.0744 0.7609 0.3227 0.062 Uiso 1 1 calc R . .
C12 C -0.0841(3) 0.6406(3) 0.2374(3) 0.0422(10) Uani 1 1 d . . .
H12 H -0.0679 0.6650 0.1683 0.051 Uiso 1 1 calc R . .
C13 C 0.1828(3) 0.4324(2) 0.0810(3) 0.0328(9) Uani 1 1 d . . .
C14 C 0.2287(3) 0.3722(3) 0.1768(3) 0.0293(9) Uani 1 1 d . . .
C15 C 0.1682(3) 0.2970(3) 0.2032(3) 0.0327(9) Uani 1 1 d . . .
H21 H 0.0987 0.2829 0.1611 0.039 Uiso 1 1 calc R . .
C16 C 0.2092(3) 0.2411(3) 0.2922(3) 0.0343(9) Uani 1 1 d . . .
H20 H 0.1673 0.1892 0.3071 0.041 Uiso 1 1 calc R . .
C17 C 0.3095(3) 0.2600(3) 0.3590(3) 0.0298(9) Uani 1 1 d . . .
C18 C 0.3756(3) 0.3382(3) 0.3342(3) 0.0331(9) Uani 1 1 d . . .
C19 C 0.3343(3) 0.3951(3) 0.2421(3) 0.0325(9) Uani 1 1 d . . .
C20 C 0.3966(4) 0.4745(3) 0.2190(4) 0.0554(13) Uani 1 1 d . . .
H16 H 0.3700 0.5113 0.1583 0.066 Uiso 1 1 calc R . .
C21 C 0.4939(4) 0.4977(4) 0.2835(4) 0.0695(16) Uani 1 1 d . . .
H15 H 0.5339 0.5503 0.2673 0.083 Uiso 1 1 calc R . .
C22 C 0.5350(4) 0.4430(3) 0.3747(5) 0.0702(16) Uani 1 1 d . . .
H14 H 0.6023 0.4597 0.4187 0.084 Uiso 1 1 calc R . .
C23 C 0.4782(3) 0.3658(3) 0.4000(3) 0.0489(12) Uani 1 1 d . . .
H13 H 0.5070 0.3306 0.4614 0.059 Uiso 1 1 calc R . .
C24 C 0.3437(4) 0.1948(3) 0.4539(3) 0.0342(9) Uani 1 1 d . . .
O1W O 0.0279(8) 0.1101(7) 0.5016(8) 0.119(3) Uani 0.50 1 d PU . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O2 2.307(3) . ?
Cd1 N2 2.341(3) . ?
Cd1 N1 2.345(3) . ?
Cd1 O4 2.347(3) 4_565 ?
Cd1 O1 2.416(3) 3_565 ?
Cd1 O3 2.425(3) 4_565 ?
Cd1 O2 2.464(3) 3_565 ?
Cd1 C24 2.725(4) 4_565 ?
N1 C1 1.326(5) . ?
N1 C5 1.353(5) . ?
N2 C12 1.323(5) . ?
N2 C6 1.349(5) . ?
O1 C13 1.244(5) . ?
O1 Cd1 2.416(3) 3_565 ?
O2 C13 1.266(4) . ?
O2 Cd1 2.464(3) 3_565 ?
O3 C24 1.248(4) . ?
O3 Cd1 2.425(3) 4_666 ?
O4 C24 1.269(5) . ?
O4 Cd1 2.347(3) 4_666 ?
C1 C2 1.372(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(5) . ?
C4 C9 1.429(6) . ?
C5 C6 1.441(6) . ?
C6 C7 1.413(5) . ?
C7 C10 1.392(6) . ?
C7 C8 1.433(6) . ?
C8 C9 1.324(7) . ?
C8 H7 0.9300 . ?
C9 H6 0.9300 . ?
C10 C11 1.362(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.499(5) . ?
C14 C15 1.361(5) . ?
C14 C19 1.426(5) . ?
C15 C16 1.387(5) . ?
C15 H21 0.9300 . ?
C16 C17 1.373(5) . ?
C16 H20 0.9300 . ?
C17 C18 1.426(5) . ?
C17 C24 1.504(5) . ?
C18 C23 1.420(5) . ?
C18 C19 1.424(5) . ?
C19 C20 1.412(6) . ?
C20 C21 1.347(6) . ?
C20 H16 0.9300 . ?
C21 C22 1.396(6) . ?
C21 H15 0.9300 . ?
C22 C23 1.359(6) . ?
C22 H14 0.9300 . ?
C23 H13 0.9300 . ?
C24 Cd1 2.725(4) 4_666 ?

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
O2 Cd1 N2 86.87(10) . . ?
O2 Cd1 N1 107.20(10) . . ?
N2 Cd1 N1 71.14(12) . . ?
O2 Cd1 O4 134.22(10) . 4_565 ?
N2 Cd1 O4 138.87(10) . 4_565 ?
N1 Cd1 O4 90.67(10) . 4_565 ?
O2 Cd1 O1 116.39(11) . 3_565 ?
N2 Cd1 O1 81.12(10) . 3_565 ?
N1 Cd1 O1 126.26(11) . 3_565 ?
O4 Cd1 O1 80.99(11) 4_565 3_565 ?
O2 Cd1 O3 82.07(9) . 4_565 ?
N2 Cd1 O3 156.61(10) . 4_565 ?
N1 Cd1 O3 92.50(11) . 4_565 ?
O4 Cd1 O3 54.72(10) 4_565 4_565 ?
O1 Cd1 O3 122.27(9) 3_565 4_565 ?
O2 Cd1 O2 76.96(10) . 3_565 ?
N2 Cd1 O2 113.99(11) . 3_565 ?
N1 Cd1 O2 173.87(10) . 3_565 ?
O4 Cd1 O2 83.23(9) 4_565 3_565 ?
O1 Cd1 O2 53.38(9) 3_565 3_565 ?
O3 Cd1 O2 83.54(9) 4_565 3_565 ?
O2 Cd1 C24 107.33(12) . 4_565 ?
N2 Cd1 C24 162.60(11) . 4_565 ?
N1 Cd1 C24 94.56(11) . 4_565 ?
O4 Cd1 C24 27.71(10) 4_565 4_565 ?
O1 Cd1 C24 100.65(11) 3_565 4_565 ?
O3 Cd1 C24 27.27(10) 4_565 4_565 ?
O2 Cd1 C24 79.78(10) 3_565 4_565 ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Cd1 125.3(3) . . ?
C5 N1 Cd1 115.7(3) . . ?
C12 N2 C6 118.7(4) . . ?
C12 N2 Cd1 125.2(3) . . ?
C6 N2 Cd1 116.1(3) . . ?
C13 O1 Cd1 93.8(2) . 3_565 ?
C13 O2 Cd1 137.3(2) . . ?
C13 O2 Cd1 91.0(2) . 3_565 ?
Cd1 O2 Cd1 103.04(10) . 3_565 ?
C24 O3 Cd1 89.9(2) . 4_666 ?
C24 O4 Cd1 92.9(2) . 4_666 ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.8(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C9 124.3(4) . . ?
C5 C4 C9 118.7(4) . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 118.5(3) . . ?
C4 C5 C6 119.8(4) . . ?
N2 C6 C7 122.5(4) . . ?
N2 C6 C5 118.3(3) . . ?
C7 C6 C5 119.2(4) . . ?
C10 C7 C6 116.9(4) . . ?
C10 C7 C8 124.1(4) . . ?
C6 C7 C8 118.9(4) . . ?
C9 C8 C7 121.6(5) . . ?
C9 C8 H7 119.2 . . ?
C7 C8 H7 119.2 . . ?
C8 C9 C4 121.9(4) . . ?
C8 C9 H6 119.0 . . ?
C4 C9 H6 119.0 . . ?
C11 C10 C7 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C7 C10 H10 119.8 . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 122.5(4) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
O1 C13 O2 121.7(3) . . ?
O1 C13 C14 119.9(4) . . ?
O2 C13 C14 118.4(3) . . ?
C15 C14 C19 119.9(3) . . ?
C15 C14 C13 120.0(3) . . ?
C19 C14 C13 120.0(3) . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H21 119.7 . . ?
C16 C15 H21 119.7 . . ?
C17 C16 C15 122.2(4) . . ?
C17 C16 H20 118.9 . . ?
C15 C16 H20 118.9 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 C24 117.0(4) . . ?
C18 C17 C24 124.0(3) . . ?
C23 C18 C19 117.4(4) . . ?
C23 C18 C17 123.7(3) . . ?
C19 C18 C17 118.9(3) . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 C14 121.0(4) . . ?
C18 C19 C14 119.4(3) . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H16 119.6 . . ?
C19 C20 H16 119.6 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H15 119.9 . . ?
C22 C21 H15 119.9 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H14 119.5 . . ?
C21 C22 H14 119.5 . . ?
C22 C23 C18 120.9(4) . . ?
C22 C23 H13 119.5 . . ?
C18 C23 H13 119.5 . . ?
O3 C24 O4 121.3(4) . . ?
O3 C24 C17 121.7(4) . . ?
O4 C24 C17 117.0(4) . . ?
O3 C24 Cd1 62.9(2) . 4_666 ?
O4 C24 Cd1 59.35(19) . 4_666 ?
C17 C24 Cd1 168.5(3) . 4_666 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.23
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.073


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1053074'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 Cu2 N6 O9'
_chemical_formula_weight         751.64

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/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                   15.0315(14)
_cell_length_b                   10.8209(10)
_cell_length_c                   20.3310(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.002(2)
_cell_angle_gamma                90.00
_cell_volume                     3178.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23236
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker APEX CCD area-detector'
_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            23236
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         28.33
_reflns_number_total             7916
_reflns_number_gt                4788
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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. 
 In the final refinement,The rest solvents cannot be exactly 
 assigned from the very weak refelctions. Thus, the SQUEEZE program was 
 used to remove the contribution of these weak reflections, and the new
 hkl file was generated to further refine the whole crystal data.
 Based on the elemental analysis, TG analysis and the SQUEEZE calculation
 results, 1 H2O milecule was directly included in the final molecular formula.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 145 26 ' '
2 0.181 0.017 0.896 7 0 ' '
3 0.000 0.500 0.000 145 26 ' '
4 0.681 0.483 0.396 7 0 ' '
5 0.319 0.517 0.604 7 0 ' '
6 0.819 0.983 0.104 7 0 ' '
_platon_squeeze_details          
;
;

_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)+(0.0245P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7916
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Cu1 Cu 0.12717(2) 0.23860(3) 0.498872(17) 0.01774(10) Uani 1 1 d . . .
Cu2 Cu 0.26700(2) 0.23969(3) 0.438514(17) 0.01813(10) Uani 1 1 d . . .
C1 C 0.1945(2) 0.6091(3) 0.45701(16) 0.0246(8) Uani 1 1 d . . .
C2 C 0.1788(2) 0.6782(3) 0.50910(18) 0.0292(8) Uani 1 1 d . . .
H2A H 0.1639 0.6394 0.5455 0.035 Uiso 1 1 calc R . .
C3 C 0.1852(2) 0.8073(3) 0.50775(17) 0.0280(8) Uani 1 1 d . . .
H3A H 0.1742 0.8529 0.5435 0.034 Uiso 1 1 calc R . .
C4 C 0.2071(2) 0.8680(3) 0.45573(16) 0.0210(7) Uani 1 1 d . . .
C5 C 0.2213(2) 0.7989(3) 0.39927(16) 0.0240(8) Uani 1 1 d . . .
C6 C 0.2145(2) 0.6680(3) 0.39965(17) 0.0256(8) Uani 1 1 d . . .
C7 C 0.2245(3) 0.6010(3) 0.34174(18) 0.0350(9) Uani 1 1 d . . .
H7A H 0.2192 0.5154 0.3412 0.042 Uiso 1 1 calc R . .
C8 C 0.2414(3) 0.6587(3) 0.28788(19) 0.0447(11) Uani 1 1 d . . .
H8A H 0.2476 0.6128 0.2507 0.054 Uiso 1 1 calc R . .
C9 C 0.2498(3) 0.7871(3) 0.28743(19) 0.0446(10) Uani 1 1 d . . .
H9A H 0.2627 0.8262 0.2504 0.054 Uiso 1 1 calc R . .
C10 C 0.2392(3) 0.8556(3) 0.34102(18) 0.0378(9) Uani 1 1 d . . .
H10A H 0.2437 0.9412 0.3395 0.045 Uiso 1 1 calc R . .
C11 C 0.1924(3) 0.4710(3) 0.46271(16) 0.0263(8) Uani 1 1 d . . .
C12 C 0.2119(2) 1.0068(3) 0.46108(16) 0.0226(8) Uani 1 1 d . . .
C13 C 0.3741(2) 0.2446(3) 0.65901(14) 0.0253(7) Uani 1 1 d . . .
C14 C 0.4504(2) 0.3177(3) 0.67207(17) 0.0375(10) Uani 1 1 d . . .
H14A H 0.4611 0.3662 0.6372 0.045 Uiso 1 1 calc R . .
C15 C 0.5130(2) 0.3211(3) 0.73702(17) 0.0380(10) Uani 1 1 d . . .
H15A H 0.5655 0.3704 0.7447 0.046 Uiso 1 1 calc R . .
C16 C 0.4981(2) 0.2526(3) 0.78967(14) 0.0271(7) Uani 1 1 d . . .
C17 C 0.4188(2) 0.1746(3) 0.77868(15) 0.0227(7) Uani 1 1 d . . .
C18 C 0.3545(2) 0.1695(3) 0.71142(15) 0.0226(7) Uani 1 1 d . . .
C19 C 0.2782(2) 0.0894(3) 0.69965(17) 0.0304(8) Uani 1 1 d . . .
H19A H 0.2369 0.0849 0.6562 0.036 Uiso 1 1 calc R . .
C20 C 0.2641(2) 0.0183(3) 0.75099(19) 0.0390(10) Uani 1 1 d . . .
H20A H 0.2135 -0.0347 0.7422 0.047 Uiso 1 1 calc R . .
C21 C 0.3250(3) 0.0242(3) 0.81695(18) 0.0378(9) Uani 1 1 d . . .
H21A H 0.3138 -0.0234 0.8519 0.045 Uiso 1 1 calc R . .
C22 C 0.3996(2) 0.0984(3) 0.82996(16) 0.0314(8) Uani 1 1 d . . .
H22A H 0.4398 0.0998 0.8739 0.038 Uiso 1 1 calc R . .
C23 C 0.3089(2) 0.2444(3) 0.58779(15) 0.0249(7) Uani 1 1 d . . .
C24 C 0.5685(2) 0.2613(3) 0.85831(15) 0.0271(7) Uani 1 1 d . . .
C25 C 0.4384(3) 0.1900(4) 0.38222(17) 0.0367(9) Uani 1 1 d . . .
H25A H 0.4267 0.1059 0.3756 0.044 Uiso 1 1 calc R . .
C26 C 0.4297(3) 0.3744(4) 0.4026(2) 0.0630(14) Uani 1 1 d . . .
H26A H 0.4078 0.4490 0.4147 0.076 Uiso 1 1 calc R . .
C27 C 0.5881(3) 0.1971(5) 0.3498(2) 0.0657(15) Uani 1 1 d . . .
H27A H 0.5804 0.1085 0.3433 0.079 Uiso 1 1 calc R . .
H27B H 0.6458 0.2114 0.3847 0.079 Uiso 1 1 calc R . .
C28 C 0.5930(3) 0.2559(5) 0.28403(19) 0.0581(13) Uani 1 1 d . . .
H28A H 0.6454 0.2218 0.2709 0.070 Uiso 1 1 calc R . .
H28B H 0.6035 0.3440 0.2913 0.070 Uiso 1 1 calc R . .
C29 C 0.5057(3) 0.2362(4) 0.22604(18) 0.0566(12) Uani 1 1 d . . .
H29A H 0.4930 0.1484 0.2202 0.068 Uiso 1 1 calc R . .
H29B H 0.4538 0.2751 0.2375 0.068 Uiso 1 1 calc R . .
C30 C 0.5315(2) 0.4192(3) 0.09206(18) 0.0334(9) Uani 1 1 d . . .
H30A H 0.5358 0.4942 0.0709 0.040 Uiso 1 1 calc R . .
C31 C 0.5288(2) 0.2299(3) 0.10915(17) 0.0332(8) Uani 1 1 d . . .
H31A H 0.5299 0.1444 0.1048 0.040 Uiso 1 1 calc R . .
N1 N 0.38411(19) 0.2682(3) 0.40186(14) 0.0314(7) Uani 1 1 d . . .
N2 N 0.5113(2) 0.2465(3) 0.37318(15) 0.0438(8) Uani 1 1 d . . .
N3 N 0.5059(3) 0.3670(4) 0.3854(2) 0.0771(13) Uani 1 1 d . . .
N4 N 0.54018(19) 0.3091(3) 0.06276(13) 0.0274(6) Uani 1 1 d . . .
N5 N 0.5156(2) 0.2881(3) 0.16223(15) 0.0403(8) Uani 1 1 d . . .
N6 N 0.5165(2) 0.4120(3) 0.15251(16) 0.0430(8) Uani 1 1 d . . .
O1 O 0.12805(16) 0.42257(19) 0.48201(11) 0.0281(6) Uani 1 1 d . . .
O2 O 0.25874(15) 0.41504(19) 0.44979(12) 0.0304(6) Uani 1 1 d . . .
O3 O 0.16396(15) 1.05792(18) 0.49403(11) 0.0256(5) Uani 1 1 d . . .
O4 O 0.26585(16) 1.06200(18) 0.43214(11) 0.0284(6) Uani 1 1 d . . .
O5 O 0.34326(14) 0.2267(2) 0.53911(10) 0.0284(5) Uani 1 1 d . . .
O6 O 0.22417(14) 0.2634(2) 0.58299(10) 0.0272(5) Uani 1 1 d . . .
O7 O 0.65145(15) 0.2529(2) 0.85855(10) 0.0338(6) Uani 1 1 d . . .
O8 O 0.53878(15) 0.2764(2) 0.91002(10) 0.0290(5) 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
Cu1 O8 1.9318(19) 4_565 ?
Cu1 O6 1.9361(19) . ?
Cu1 O1 2.021(2) . ?
Cu1 O3 2.042(2) 1_545 ?
Cu1 N4 2.145(3) 4_566 ?
Cu1 Cu2 2.7104(5) . ?
Cu2 O2 1.919(2) . ?
Cu2 O4 1.927(2) 1_545 ?
Cu2 O7 2.027(2) 4_565 ?
Cu2 O5 2.0552(19) . ?
Cu2 N1 2.115(3) . ?
C1 C2 1.369(4) . ?
C1 C6 1.431(4) . ?
C1 C11 1.501(4) . ?
C2 C3 1.401(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.360(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.435(4) . ?
C4 C12 1.506(4) . ?
C5 C10 1.423(5) . ?
C5 C6 1.420(4) . ?
C6 C7 1.426(4) . ?
C7 C8 1.344(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.395(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.363(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 O2 1.255(4) . ?
C11 O1 1.254(4) . ?
C12 O3 1.241(4) . ?
C12 O4 1.274(4) . ?
C13 C14 1.358(4) . ?
C13 C18 1.434(4) . ?
C13 C23 1.508(4) . ?
C14 C15 1.395(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.370(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.427(4) . ?
C16 C24 1.504(4) . ?
C17 C22 1.420(4) . ?
C17 C18 1.442(4) . ?
C18 C19 1.404(4) . ?
C19 C20 1.360(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.401(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.344(5) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 O5 1.251(4) . ?
C23 O6 1.267(4) . ?
C24 O7 1.249(4) . ?
C24 O8 1.261(4) . ?
C25 N1 1.311(4) . ?
C25 N2 1.311(4) . ?
C25 H25A 0.9300 . ?
C26 N3 1.289(5) . ?
C26 N1 1.336(5) . ?
C26 H26A 0.9300 . ?
C27 N2 1.465(5) . ?
C27 C28 1.502(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.518(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N5 1.458(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N6 1.311(4) . ?
C30 N4 1.354(4) . ?
C30 H30A 0.9300 . ?
C31 N5 1.311(4) . ?
C31 N4 1.320(4) . ?
C31 H31A 0.9300 . ?
N2 N3 1.334(5) . ?
N4 Cu1 2.145(3) 4_665 ?
N5 N6 1.355(4) . ?
O3 Cu1 2.042(2) 1_565 ?
O4 Cu2 1.927(2) 1_565 ?
O7 Cu2 2.027(2) 4_666 ?
O8 Cu1 1.9318(19) 4_666 ?

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
O8 Cu1 O6 173.77(9) 4_565 . ?
O8 Cu1 O1 87.65(9) 4_565 . ?
O6 Cu1 O1 88.54(9) . . ?
O8 Cu1 O3 90.01(9) 4_565 1_545 ?
O6 Cu1 O3 91.57(9) . 1_545 ?
O1 Cu1 O3 157.03(9) . 1_545 ?
O8 Cu1 N4 99.74(10) 4_565 4_566 ?
O6 Cu1 N4 86.26(10) . 4_566 ?
O1 Cu1 N4 111.93(10) . 4_566 ?
O3 Cu1 N4 90.98(10) 1_545 4_566 ?
O8 Cu1 Cu2 89.79(7) 4_565 . ?
O6 Cu1 Cu2 84.84(7) . . ?
O1 Cu1 Cu2 82.92(7) . . ?
O3 Cu1 Cu2 74.23(6) 1_545 . ?
N4 Cu1 Cu2 162.48(7) 4_566 . ?
O2 Cu2 O4 174.17(10) . 1_545 ?
O2 Cu2 O7 89.28(10) . 4_565 ?
O4 Cu2 O7 89.75(10) 1_545 4_565 ?
O2 Cu2 O5 89.18(9) . . ?
O4 Cu2 O5 89.47(9) 1_545 . ?
O7 Cu2 O5 156.97(9) 4_565 . ?
O2 Cu2 N1 89.17(10) . . ?
O4 Cu2 N1 96.59(10) 1_545 . ?
O7 Cu2 N1 108.91(10) 4_565 . ?
O5 Cu2 N1 94.05(10) . . ?
O2 Cu2 Cu1 82.32(7) . . ?
O4 Cu2 Cu1 91.86(7) 1_545 . ?
O7 Cu2 Cu1 76.31(7) 4_565 . ?
O5 Cu2 Cu1 80.71(6) . . ?
N1 Cu2 Cu1 170.04(8) . . ?
C2 C1 C6 120.4(3) . . ?
C2 C1 C11 118.2(3) . . ?
C6 C1 C11 121.3(3) . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 C12 116.3(3) . . ?
C5 C4 C12 124.3(3) . . ?
C10 C5 C6 117.7(3) . . ?
C10 C5 C4 123.0(3) . . ?
C6 C5 C4 119.2(3) . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 C1 118.7(3) . . ?
C7 C6 C1 122.7(3) . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 120.4(4) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C5 121.4(3) . . ?
C9 C10 H10A 119.3 . . ?
C5 C10 H10A 119.3 . . ?
O2 C11 O1 126.2(3) . . ?
O2 C11 C1 115.4(3) . . ?
O1 C11 C1 118.3(3) . . ?
O3 C12 O4 125.4(3) . . ?
O3 C12 C4 117.4(3) . . ?
O4 C12 C4 117.2(3) . . ?
C14 C13 C18 121.4(3) . . ?
C14 C13 C23 118.6(3) . . ?
C18 C13 C23 120.0(3) . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 C24 117.8(3) . . ?
C17 C16 C24 121.7(3) . . ?
C22 C17 C16 124.0(3) . . ?
C22 C17 C18 117.1(3) . . ?
C16 C17 C18 118.9(3) . . ?
C19 C18 C13 123.3(3) . . ?
C19 C18 C17 119.2(3) . . ?
C13 C18 C17 117.5(3) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C17 122.0(3) . . ?
C21 C22 H22A 119.0 . . ?
C17 C22 H22A 119.0 . . ?
O5 C23 O6 126.1(3) . . ?
O5 C23 C13 117.3(3) . . ?
O6 C23 C13 116.5(3) . . ?
O7 C24 O8 126.1(3) . . ?
O7 C24 C16 116.5(3) . . ?
O8 C24 C16 117.5(3) . . ?
N1 C25 N2 110.9(3) . . ?
N1 C25 H25A 124.6 . . ?
N2 C25 H25A 124.6 . . ?
N3 C26 N1 115.8(4) . . ?
N3 C26 H26A 122.1 . . ?
N1 C26 H26A 122.1 . . ?
N2 C27 C28 111.8(3) . . ?
N2 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N2 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C29 112.8(4) . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N5 C29 C28 111.0(3) . . ?
N5 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
N5 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N6 C30 N4 115.0(3) . . ?
N6 C30 H30A 122.5 . . ?
N4 C30 H30A 122.5 . . ?
N5 C31 N4 110.8(3) . . ?
N5 C31 H31A 124.6 . . ?
N4 C31 H31A 124.6 . . ?
C25 N1 C26 101.4(3) . . ?
C25 N1 Cu2 131.4(3) . . ?
C26 N1 Cu2 126.6(3) . . ?
C25 N2 N3 109.5(3) . . ?
C25 N2 C27 129.8(4) . . ?
N3 N2 C27 120.7(4) . . ?
C26 N3 N2 102.4(3) . . ?
C31 N4 C30 102.1(3) . . ?
C31 N4 Cu1 119.8(2) . 4_665 ?
C30 N4 Cu1 128.9(2) . 4_665 ?
C31 N5 N6 110.2(3) . . ?
C31 N5 C29 128.5(4) . . ?
N6 N5 C29 121.2(3) . . ?
C30 N6 N5 101.9(3) . . ?
C11 O1 Cu1 120.4(2) . . ?
C11 O2 Cu2 125.7(2) . . ?
C12 O3 Cu1 131.1(2) . 1_565 ?
C12 O4 Cu2 115.6(2) . 1_565 ?
C23 O5 Cu2 122.5(2) . . ?
C23 O6 Cu1 122.80(19) . . ?
C24 O7 Cu2 129.4(2) . 4_666 ?
C24 O8 Cu1 117.3(2) . 4_666 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.085



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1053075'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H66 Co3 N8 O18'
_chemical_formula_weight         1508.12

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'
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'
Co Co 0.3494 0.9721 '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'

_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                   15.481(5)
_cell_length_b                   15.415(5)
_cell_length_c                   15.994(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.221(5)
_cell_angle_gamma                90.00
_cell_volume                     3363.1(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22335
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      26.98

_exptl_crystal_description       purple
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1558
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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            22335
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         26.98
_reflns_number_total             7313
_reflns_number_gt                5648
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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)+(0.0563P)²+2.4652P] 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         7313
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
C1 C -0.1406(2) 0.15571(16) -0.0684(2) 0.0261(6) Uani 1 1 d . . .
C2 C -0.16818(19) 0.23677(16) -0.1285(2) 0.0253(6) Uani 1 1 d . . .
C3 C -0.1410(2) 0.24114(18) -0.1982(2) 0.0322(6) Uani 1 1 d . . .
H3 H -0.0964 0.2011 -0.1990 0.039 Uiso 1 1 calc R . .
C4 C -0.1796(2) 0.30549(19) -0.2688(2) 0.0330(7) Uani 1 1 d . . .
H4 H -0.1606 0.3072 -0.3159 0.040 Uiso 1 1 calc R . .
C5 C -0.24482(19) 0.36568(17) -0.26925(19) 0.0254(6) Uani 1 1 d . . .
C6 C -0.26621(19) 0.36929(16) -0.1922(2) 0.0251(6) Uani 1 1 d . . .
C7 C -0.22794(19) 0.30361(17) -0.1207(2) 0.0261(6) Uani 1 1 d . . .
C8 C -0.2493(2) 0.3093(2) -0.0439(2) 0.0380(7) Uani 1 1 d . . .
H8 H -0.2249 0.2671 0.0032 0.046 Uiso 1 1 calc R . .
C9 C -0.3046(3) 0.3748(2) -0.0377(3) 0.0461(8) Uani 1 1 d . . .
H9 H -0.3181 0.3768 0.0131 0.055 Uiso 1 1 calc R . .
C10 C -0.3413(2) 0.4395(2) -0.1075(2) 0.0428(8) Uani 1 1 d . . .
H10 H -0.3784 0.4846 -0.1023 0.051 Uiso 1 1 calc R . .
C11 C -0.3232(2) 0.43701(18) -0.1826(2) 0.0332(6) Uani 1 1 d . . .
H11 H -0.3485 0.4803 -0.2285 0.040 Uiso 1 1 calc R . .
C12 C -0.1520(2) 0.1267(2) 0.1897(2) 0.0354(7) Uani 1 1 d . . .
C13 C -0.2632(2) 0.2394(2) 0.1905(2) 0.0383(7) Uani 1 1 d . . .
H13 H -0.2889 0.2403 0.1249 0.046 Uiso 1 1 calc R . .
C14 C -0.3039(2) 0.2933(2) 0.2333(2) 0.0411(7) Uani 1 1 d . . .
H14 H -0.3560 0.3296 0.1959 0.049 Uiso 1 1 calc R . .
C15 C -0.1863(2) 0.18558(19) 0.2434(2) 0.0317(6) Uani 1 1 d . . .
C16 C -0.1470(2) 0.18294(18) 0.3440(2) 0.0298(6) Uani 1 1 d . . .
C17 C -0.2680(2) 0.29303(18) 0.3295(2) 0.0331(7) Uani 1 1 d . . .
C18 C -0.1885(2) 0.23822(18) 0.3875(2) 0.0304(6) Uani 1 1 d . . .
C19 C -0.3130(2) 0.3560(2) 0.3699(3) 0.0401(8) Uani 1 1 d . . .
C20 C -0.0708(2) 0.1260(2) 0.4018(2) 0.0439(8) Uani 1 1 d . . .
H20 H -0.0435 0.0897 0.3741 0.053 Uiso 1 1 calc R . .
C21 C -0.0363(3) 0.1232(3) 0.4974(3) 0.0532(9) Uani 1 1 d . . .
H21 H 0.0138 0.0849 0.5341 0.064 Uiso 1 1 calc R . .
C22 C -0.0762(3) 0.1780(3) 0.5409(3) 0.0539(9) Uani 1 1 d . . .
H22 H -0.0522 0.1761 0.6062 0.065 Uiso 1 1 calc R . .
C23 C -0.1495(3) 0.2334(2) 0.4875(2) 0.0429(8) Uani 1 1 d . . .
H23 H -0.1750 0.2693 0.5172 0.051 Uiso 1 1 calc R . .
C24 C -0.29650(19) 0.42294(17) -0.3559(2) 0.0268(6) Uani 1 1 d . . .
C25 C -0.4439(2) -0.0176(2) -0.1161(2) 0.0388(7) Uani 1 1 d . . .
H25 H -0.4268 -0.0665 -0.1392 0.047 Uiso 1 1 calc R . .
C26 C -0.4356(3) 0.0972(2) -0.0395(3) 0.0518(9) Uani 1 1 d . . .
H26 H -0.4110 0.1442 0.0016 0.062 Uiso 1 1 calc R . .
C27 C -0.5316(3) 0.0788(3) -0.0938(3) 0.0577(10) Uani 1 1 d . . .
H27 H -0.5843 0.1105 -0.0971 0.069 Uiso 1 1 calc R . .
C28 C -0.6265(3) -0.0360(3) -0.2126(3) 0.0648(11) Uani 1 1 d . . .
H28A H -0.6765 -0.0310 -0.1925 0.078 Uiso 1 1 calc R . .
H28B H -0.6139 -0.0973 -0.2157 0.078 Uiso 1 1 calc R . .
C29 C -0.6643(3) 0.0028(4) -0.3092(4) 0.0964(19) Uani 1 1 d . . .
H29A H -0.7301 -0.0192 -0.3484 0.116 Uiso 1 1 calc R . .
H29B H -0.6697 0.0649 -0.3034 0.116 Uiso 1 1 calc R . .
C30 C -0.6071(4) -0.0121(5) -0.3611(5) 0.118(2) Uani 1 1 d . . .
H30A H -0.6154 0.0381 -0.4008 0.142 Uiso 1 1 calc R . .
H30B H -0.5382 -0.0153 -0.3148 0.142 Uiso 1 1 calc R . .
C31 C -0.6309(5) -0.0860(4) -0.4179(6) 0.128(3) Uani 1 1 d . . .
H31A H -0.7015 -0.0861 -0.4570 0.154 Uiso 1 1 calc R . .
H31B H -0.6147 -0.1357 -0.3759 0.154 Uiso 1 1 calc R . .
C32 C -0.5871(4) -0.1027(4) -0.4831(4) 0.0988(18) Uani 1 1 d . . .
H32A H -0.5856 -0.0482 -0.5127 0.119 Uiso 1 1 calc R . .
H32B H -0.5197 -0.1213 -0.4446 0.119 Uiso 1 1 calc R . .
C33 C -0.6331(6) -0.1624(7) -0.5528(6) 0.185(5) Uani 1 1 d . . .
H33A H -0.7021 -0.1470 -0.5865 0.222 Uiso 1 1 calc R . .
H33B H -0.6287 -0.2180 -0.5226 0.222 Uiso 1 1 calc R . .
C34 C -0.5497(3) -0.2423(3) -0.6272(3) 0.0582(11) Uani 1 1 d . . .
H34 H -0.5277 -0.2868 -0.5826 0.070 Uiso 1 1 calc R . .
C35 C -0.5814(4) -0.1639(4) -0.7490(4) 0.0892(18) Uani 1 1 d . . .
H35 H -0.5854 -0.1435 -0.8054 0.107 Uiso 1 1 calc R . .
C36 C -0.6190(4) -0.1272(3) -0.6987(5) 0.100(2) Uani 1 1 d . . .
H36 H -0.6541 -0.0755 -0.7139 0.120 Uiso 1 1 calc R . .
N1 N -0.37996(17) 0.03641(16) -0.05426(18) 0.0313(5) Uani 1 1 d . . .
N2 N -0.53656(19) 0.00590(18) -0.1422(2) 0.0426(7) Uani 1 1 d . . .
N3 N -0.5991(3) -0.1750(3) -0.6246(3) 0.0789(12) Uani 1 1 d . . .
N4 N -0.5352(2) -0.2384(2) -0.7012(3) 0.0577(9) Uani 1 1 d . . .
O1 O -0.25416(18) 0.40321(17) 0.4353(2) 0.0753(10) Uani 1 1 d . . .
O2 O -0.40367(17) 0.35820(17) 0.3347(2) 0.0601(8) Uani 1 1 d . . .
O3 O -0.21831(17) 0.08447(19) 0.12480(19) 0.0633(8) Uani 1 1 d . . .
O4 O -0.06315(16) 0.12265(16) 0.21179(17) 0.0485(6) Uani 1 1 d . . .
O5 O -0.20100(17) 0.12912(15) -0.0434(2) 0.0544(7) Uani 1 1 d . . .
O6 O -0.06052(14) 0.12093(12) -0.04970(15) 0.0309(4) Uani 1 1 d . . .
O7 O -0.06728(13) -0.00546(11) 0.08903(13) 0.0233(4) Uani 1 1 d . . .
H7A H -0.0376 0.0378 0.1386 0.028 Uiso 1 1 calc R . .
H7B H -0.0552 -0.0620 0.1191 0.028 Uiso 1 1 calc R . .
O8 O -0.38607(14) 0.43331(13) -0.38889(14) 0.0338(5) Uani 1 1 d . . .
O9 O -0.24447(17) 0.4533(2) -0.3878(2) 0.0720(10) Uani 1 1 d . . .
Co1 Co 0.0000 0.0000 0.0000 0.01673(12) Uani 1 2 d S . .
Co2 Co -0.22709(2) 0.01743(2) 0.01009(2) 0.02008(10) Uani 1 1 d . . .
H40 H -0.508(6) -0.289(5) -0.713(6) 0.20(4) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O5 1.246(3) . ?
C1 O6 1.251(3) . ?
C1 C2 1.510(3) . ?
C2 C3 1.367(4) . ?
C2 C7 1.429(4) . ?
C3 C4 1.406(4) . ?
C4 C5 1.368(4) . ?
C5 C6 1.420(4) . ?
C5 C24 1.514(4) . ?
C6 C11 1.421(4) . ?
C6 C7 1.429(4) . ?
C7 C8 1.417(4) . ?
C8 C9 1.358(4) . ?
C9 C10 1.401(5) . ?
C10 C11 1.356(4) . ?
C12 O3 1.244(4) . ?
C12 O4 1.250(4) . ?
C12 C15 1.508(4) . ?
C13 C15 1.366(4) . ?
C13 C14 1.402(4) . ?
C14 C17 1.366(4) . ?
C15 C16 1.426(4) . ?
C16 C20 1.409(4) . ?
C16 C18 1.430(4) . ?
C17 C18 1.417(4) . ?
C17 C19 1.507(4) . ?
C18 C23 1.420(4) . ?
C19 O2 1.241(4) . ?
C19 O1 1.246(4) . ?
C20 C21 1.361(5) . ?
C21 C22 1.409(5) . ?
C22 C23 1.352(5) . ?
C24 O9 1.231(3) . ?
C24 O8 1.239(3) . ?
C25 N1 1.314(4) . ?
C25 N2 1.341(4) . ?
C26 C27 1.350(5) . ?
C26 N1 1.366(4) . ?
C27 N2 1.347(5) . ?
C28 N2 1.464(5) . ?
C28 C29 1.495(7) . ?
C29 C30 1.490(8) . ?
C30 C31 1.394(8) . ?
C31 C32 1.511(8) . ?
C32 C33 1.359(8) . ?
C33 N3 1.485(8) . ?
C34 N3 1.301(5) . ?
C34 N4 1.306(5) . ?
C35 C36 1.322(8) . ?
C35 N4 1.378(6) . ?
C36 N3 1.303(7) . ?
N1 Co2 2.108(2) . ?
O1 Co2 2.046(2) 2_455 ?
O3 Co2 2.053(2) . ?
O5 Co2 2.046(2) . ?
O6 Co1 2.0689(18) . ?
O7 Co1 2.1265(18) . ?
O7 Co2 2.2103(19) . ?
O8 Co1 2.0884(19) 2_454 ?
O9 Co2 2.046(2) 2_454 ?
Co1 O6 2.0689(18) 3 ?
Co1 O8 2.0884(19) 2_444 ?
Co1 O8 2.0885(19) 4_666 ?
Co1 O7 2.1265(18) 3 ?
Co2 O9 2.046(2) 2_444 ?
Co2 O1 2.046(2) 2_445 ?

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 C1 O6 126.3(2) . . ?
O5 C1 C2 116.6(2) . . ?
O6 C1 C2 117.1(2) . . ?
C3 C2 C7 119.8(2) . . ?
C3 C2 C1 117.2(2) . . ?
C7 C2 C1 122.7(2) . . ?
C2 C3 C4 120.7(3) . . ?
C5 C4 C3 121.1(3) . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 C24 118.0(2) . . ?
C6 C5 C24 122.2(2) . . ?
C5 C6 C11 122.3(2) . . ?
C5 C6 C7 119.2(2) . . ?
C11 C6 C7 118.5(2) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C2 123.1(2) . . ?
C6 C7 C2 118.7(2) . . ?
C9 C8 C7 121.5(3) . . ?
C8 C9 C10 120.2(3) . . ?
C11 C10 C9 120.7(3) . . ?
C10 C11 C6 121.0(3) . . ?
O3 C12 O4 125.0(3) . . ?
O3 C12 C15 114.6(3) . . ?
O4 C12 C15 120.4(3) . . ?
C15 C13 C14 121.2(3) . . ?
C17 C14 C13 120.7(3) . . ?
C13 C15 C16 119.8(3) . . ?
C13 C15 C12 116.8(3) . . ?
C16 C15 C12 123.2(3) . . ?
C20 C16 C15 122.4(3) . . ?
C20 C16 C18 118.8(3) . . ?
C15 C16 C18 118.8(3) . . ?
C14 C17 C18 120.2(3) . . ?
C14 C17 C19 117.1(3) . . ?
C18 C17 C19 122.5(3) . . ?
C17 C18 C23 122.9(3) . . ?
C17 C18 C16 119.2(3) . . ?
C23 C18 C16 117.8(3) . . ?
O2 C19 O1 125.8(3) . . ?
O2 C19 C17 118.4(3) . . ?
O1 C19 C17 115.7(3) . . ?
C21 C20 C16 121.2(3) . . ?
C20 C21 C22 120.3(3) . . ?
C23 C22 C21 120.0(3) . . ?
C22 C23 C18 121.8(3) . . ?
O9 C24 O8 126.5(3) . . ?
O9 C24 C5 115.8(2) . . ?
O8 C24 C5 117.7(2) . . ?
N1 C25 N2 112.1(3) . . ?
C27 C26 N1 109.7(3) . . ?
N2 C27 C26 106.9(3) . . ?
N2 C28 C29 112.5(4) . . ?
C30 C29 C28 118.0(5) . . ?
C31 C30 C29 116.4(6) . . ?
C30 C31 C32 121.5(5) . . ?
C33 C32 C31 116.7(5) . . ?
C32 C33 N3 118.9(6) . . ?
N3 C34 N4 110.4(4) . . ?
C36 C35 N4 106.3(5) . . ?
N3 C36 C35 109.2(5) . . ?
C25 N1 C26 104.7(3) . . ?
C25 N1 Co2 123.5(2) . . ?
C26 N1 Co2 131.6(2) . . ?
C25 N2 C27 106.6(3) . . ?
C25 N2 C28 127.5(3) . . ?
C27 N2 C28 125.9(3) . . ?
C36 N3 C34 108.1(5) . . ?
C36 N3 C33 127.7(6) . . ?
C34 N3 C33 123.9(6) . . ?
C34 N4 C35 105.9(4) . . ?
C19 O1 Co2 131.8(2) . 2_455 ?
C12 O3 Co2 133.5(2) . . ?
C1 O5 Co2 137.47(19) . . ?
C1 O6 Co1 134.09(17) . . ?
Co1 O7 Co2 112.43(8) . . ?
C24 O8 Co1 138.63(17) . 2_454 ?
C24 O9 Co2 133.8(2) . 2_454 ?
O6 Co1 O6 180.00 3 . ?
O6 Co1 O8 86.00(8) 3 2_444 ?
O6 Co1 O8 94.00(8) . 2_444 ?
O6 Co1 O8 94.00(8) 3 4_666 ?
O6 Co1 O8 86.00(8) . 4_666 ?
O8 Co1 O8 180.00 2_444 4_666 ?
O6 Co1 O7 89.04(7) 3 . ?
O6 Co1 O7 90.96(7) . . ?
O8 Co1 O7 93.80(8) 2_444 . ?
O8 Co1 O7 86.20(8) 4_666 . ?
O6 Co1 O7 90.96(7) 3 3 ?
O6 Co1 O7 89.04(7) . 3 ?
O8 Co1 O7 86.20(8) 2_444 3 ?
O8 Co1 O7 93.80(8) 4_666 3 ?
O7 Co1 O7 180.00 . 3 ?
O9 Co2 O1 88.99(15) 2_444 2_445 ?
O9 Co2 O5 90.12(13) 2_444 . ?
O1 Co2 O5 176.81(10) 2_445 . ?
O9 Co2 O3 172.37(10) 2_444 . ?
O1 Co2 O3 90.86(14) 2_445 . ?
O5 Co2 O3 90.43(12) . . ?
O9 Co2 N1 85.17(9) 2_444 . ?
O1 Co2 N1 88.55(10) 2_445 . ?
O5 Co2 N1 94.42(9) . . ?
O3 Co2 N1 87.20(10) . . ?
O9 Co2 O7 98.38(8) 2_444 . ?
O1 Co2 O7 88.01(8) 2_445 . ?
O5 Co2 O7 89.09(8) . . ?
O3 Co2 O7 89.24(8) . . ?
N1 Co2 O7 175.01(8) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.98
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.072


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1053076'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 Cd2 N10 O11'
_chemical_formula_weight         1153.67

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'
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)/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                   9.7473(19)
_cell_length_b                   15.238(3)
_cell_length_c                   30.160(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.463(3)
_cell_angle_gamma                90.00
_cell_volume                     4471.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24458
_cell_measurement_theta_min      1.35
_cell_measurement_theta_max      25.00

_exptl_crystal_description       orange
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_T_max  0.7905
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Bruker APEX CCD area-detector'
_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            24458
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7868
_reflns_number_gt                4729
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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.
 There are several atom in the organic ligand were disorder. several 
 restraints were applied: (1) some C-C were restrained to be
 similar (DFIX); (2) thermal parameters on adjacent
 atoms in disordered moieties were restrained
 to be similar (DELU, SIMU and ISOR).
 EADP  N10 > O10A
 FLAT  0.01 N10A O10A O8A O9A
 FLAT  0.01 N10 O8 O9 O10
 DFIX  1.23 0.01 N10A O8A N10A O9A N10A O10A
 DFIX  1.23 0.01 N10 O8 N10 O9 N10 O10
 ISOR  0.01 C36 C45 C13A C25 C25A C31A C39A N8A C46A
 ISOR  0.004 C34 C19A C34A C28A

;

_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)+(0.1267P)²+18.6707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00081(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7868
_refine_ls_number_parameters     763
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2446
_refine_ls_wR_factor_gt          0.2085
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001

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 0.03171(5) 0.34414(3) 0.446007(16) 0.05525(13) Uani 1 1 d . . .
Cd2 Cd 0.00624(5) 0.37773(3) 0.301340(15) 0.06285(14) Uani 1 1 d . . .
C1 C 0.0309(5) 0.2338(4) 0.57492(18) 0.0414(15) Uani 1 1 d . . .
C2 C 0.0652(6) 0.2872(4) 0.6104(2) 0.0506(17) Uani 1 1 d . . .
H2A H 0.0891 0.3452 0.6052 0.061 Uiso 1 1 calc R . .
C3 C 0.0654(6) 0.2569(4) 0.65460(19) 0.0486(16) Uani 1 1 d . . .
H3A H 0.0959 0.2942 0.6775 0.058 Uiso 1 1 calc R A .
C4 C 0.0227(5) 0.1756(4) 0.66451(18) 0.0397(15) Uani 1 1 d . . .
C5 C -0.0208(5) 0.1165(3) 0.62859(18) 0.0387(14) Uani 1 1 d . . .
C6 C -0.0159(5) 0.1470(3) 0.58325(17) 0.0336(13) Uani 1 1 d . . .
C7 C -0.0570(5) 0.0878(4) 0.5481(2) 0.0448(16) Uani 1 1 d . . .
H7A H -0.0527 0.1059 0.5187 0.054 Uiso 1 1 calc R A .
C8 C -0.1013(6) 0.0072(4) 0.5567(2) 0.0541(18) Uani 1 1 d . . .
H8A H -0.1309 -0.0292 0.5333 0.065 Uiso 1 1 calc R . .
C9 C -0.1042(6) -0.0241(4) 0.6014(2) 0.0516(17) Uani 1 1 d . . .
H9A H -0.1341 -0.0808 0.6069 0.062 Uiso 1 1 calc R A .
C10 C -0.0635(6) 0.0287(4) 0.6356(2) 0.0502(17) Uani 1 1 d . . .
H10A H -0.0634 0.0072 0.6644 0.060 Uiso 1 1 calc R . .
C11 C 0.0197(6) 0.1529(4) 0.7126(2) 0.0484(17) Uani 1 1 d . . .
C12 C 0.0420(5) 0.2733(4) 0.52982(19) 0.0446(16) Uani 1 1 d . A .
C19 C 0.5494(3) 0.90587(19) 0.43917(11) 0.057(4) Uani 0.50 1 d PG . 1
C20 C 0.6781(3) 0.9215(2) 0.42464(16) 0.046(3) Uani 0.50 1 d PG . 1
H20 H 0.7338 0.8748 0.4173 0.055 Uiso 0.50 1 calc PR . 1
C21 C 0.7245(4) 1.0062(3) 0.4209(2) 0.041(3) Uani 0.50 1 d PG . 1
H21 H 0.8116 1.0168 0.4111 0.049 Uiso 0.50 1 calc PR . 1
C22 C 0.6421(4) 1.0753(3) 0.43169(18) 0.031(3) Uani 0.50 1 d PG . 1
C23 C 0.5135(4) 1.0596(3) 0.44622(17) 0.046(3) Uani 0.50 1 d PG . 1
H23 H 0.4577 1.1064 0.4535 0.055 Uiso 0.50 1 calc PR . 1
C24 C 0.4671(3) 0.9749(2) 0.44996(16) 0.055(4) Uani 0.50 1 d PG . 1
H24 H 0.3800 0.9644 0.4598 0.066 Uiso 0.50 1 calc PR . 1
C19A C 0.5430(3) 0.8912(2) 0.43733(11) 0.0299(17) Uani 0.50 1 d PGU . 2
C20A C 0.6808(3) 0.9103(2) 0.44730(16) 0.042(3) Uani 0.50 1 d PG . 2
H20A H 0.7423 0.8653 0.4548 0.051 Uiso 0.50 1 calc PR . 2
C21A C 0.7266(4) 0.9964(3) 0.4460(2) 0.038(3) Uani 0.50 1 d PG . 2
H21A H 0.8188 1.0092 0.4527 0.045 Uiso 0.50 1 calc PR . 2
C22A C 0.6347(4) 1.0636(3) 0.43476(17) 0.057(4) Uani 0.50 1 d PG . 2
C23A C 0.4970(4) 1.0446(3) 0.42479(17) 0.047(3) Uani 0.50 1 d PG . 2
H23A H 0.4354 1.0895 0.4173 0.056 Uiso 0.50 1 calc PR . 2
C24A C 0.4511(3) 0.9584(2) 0.42607(16) 0.041(3) Uani 0.50 1 d PG . 2
H24A H 0.3589 0.9456 0.4194 0.049 Uiso 0.50 1 calc PR . 2
C27 C 0.2312(6) 0.5140(4) 0.4439(2) 0.0559(18) Uani 1 1 d . . .
H27 H 0.1555 0.5512 0.4434 0.067 Uiso 1 1 calc R A .
N4 N 0.6881(5) 1.1653(3) 0.42871(16) 0.043(3) Uani 0.50 1 d PG . 1
C28 C 0.8212(6) 1.1892(4) 0.4389(2) 0.039(3) Uani 0.50 1 d PG . 1
H28 H 0.8916 1.1522 0.4497 0.047 Uiso 0.50 1 calc PR . 1
N3 N 0.8330(8) 1.2769(5) 0.4307(3) 0.042(3) Uani 0.50 1 d PG . 1
C29 C 0.7072(8) 1.3072(5) 0.4153(3) 0.046(3) Uani 0.50 1 d PG . 1
H29 H 0.6862 1.3647 0.4072 0.055 Uiso 0.50 1 calc PR . 1
C30 C 0.6176(6) 1.2383(4) 0.4141(2) 0.040(3) Uani 0.50 1 d PG . 1
H30 H 0.5248 1.2406 0.4050 0.048 Uiso 0.50 1 calc PR . 1
N4A N 0.6877(6) 1.1529(3) 0.4338(2) 0.042(3) Uani 0.50 1 d PG . 2
C28A C 0.8127(7) 1.1806(4) 0.4252(3) 0.0368(18) Uani 0.50 1 d PGU . 2
H28A H 0.8827 1.1462 0.4147 0.044 Uiso 0.50 1 calc PR . 2
N3A N 0.8201(8) 1.2660(5) 0.4340(3) 0.046(3) Uani 0.50 1 d PG . 2
C29A C 0.6995(9) 1.2912(5) 0.4482(3) 0.072(5) Uani 0.50 1 d PG . 2
H29A H 0.6765 1.3477 0.4567 0.087 Uiso 0.50 1 calc PR . 2
C30A C 0.6177(7) 1.2213(4) 0.4480(3) 0.066(4) Uani 0.50 1 d PG . 2
H30A H 0.5274 1.2204 0.4564 0.079 Uiso 0.50 1 calc PR . 2
C33 C 0.2045(6) 0.5462(4) 0.3121(2) 0.0565(19) Uani 1 1 d . . .
H33 H 0.1288 0.5834 0.3104 0.068 Uiso 1 1 calc R A .
C34 C 0.3851(5) 0.6606(3) 0.31590(17) 0.0230(15) Uani 0.50 1 d PGU . 1
C35 C 0.5212(6) 0.6785(4) 0.3261(3) 0.064(4) Uani 0.50 1 d PG . 1
H35 H 0.5822 0.6329 0.3331 0.077 Uiso 0.50 1 calc PR . 1
C36 C 0.5674(7) 0.7634(5) 0.3258(3) 0.052(3) Uani 0.50 1 d PGU . 1
H36 H 0.6598 0.7755 0.3326 0.063 Uiso 0.50 1 calc PR . 1
C37 C 0.4775(8) 0.8305(5) 0.3153(3) 0.040(3) Uani 0.50 1 d PG . 1
C38 C 0.3414(7) 0.8127(5) 0.3052(3) 0.062(4) Uani 0.50 1 d PG . 1
H38 H 0.2804 0.8582 0.2981 0.074 Uiso 0.50 1 calc PR . 1
C39 C 0.2951(6) 0.7277(4) 0.3055(2) 0.050(3) Uani 0.50 1 d PG . 1
H39 H 0.2028 0.7156 0.2986 0.060 Uiso 0.50 1 calc PR . 1
C34A C 0.3845(6) 0.6627(4) 0.31602(19) 0.070(2) Uani 0.50 1 d PGU . 2
C35A C 0.5139(6) 0.6806(4) 0.3013(2) 0.047(3) Uani 0.50 1 d PG . 2
H35A H 0.5692 0.6349 0.2924 0.056 Uiso 0.50 1 calc PR . 2
C36A C 0.5606(7) 0.7666(5) 0.2998(3) 0.036(3) Uani 0.50 1 d PG . 2
H36A H 0.6471 0.7785 0.2899 0.043 Uiso 0.50 1 calc PR . 2
C37A C 0.4779(8) 0.8348(5) 0.3131(3) 0.039(4) Uani 0.50 1 d PG . 2
H37A H 0.5091 0.8924 0.3122 0.046 Uiso 0.50 1 calc PR . 2
C38A C 0.3485(7) 0.8170(5) 0.3279(3) 0.055(4) Uani 0.50 1 d PG . 2
H38A H 0.2932 0.8626 0.3368 0.066 Uiso 0.50 1 calc PR . 2
C39A C 0.3019(6) 0.7309(4) 0.3293(2) 0.046(3) Uani 0.50 1 d PGU . 2
H39A H 0.2152 0.7190 0.3392 0.055 Uiso 0.50 1 calc PR . 2
C40 C 0.5284(5) 0.9275(3) 0.31276(18) 0.0405(15) Uani 1 1 d . . 1
C41 C 0.6639(6) 0.9440(4) 0.3097(3) 0.082(3) Uani 1 1 d . . 1
H41 H 0.7254 0.8979 0.3072 0.098 Uiso 1 1 calc R . 1
C42 C 0.7106(6) 1.0297(4) 0.3104(3) 0.086(3) Uani 1 1 d . . 1
H42 H 0.8045 1.0404 0.3105 0.103 Uiso 1 1 calc R . 1
C43 C 0.6236(6) 1.0976(3) 0.31082(18) 0.0412(15) Uani 1 1 d . . 1
C44 C 0.4889(7) 1.0816(5) 0.3112(3) 0.091(3) Uani 1 1 d . . 1
H44 H 0.4267 1.1279 0.3113 0.109 Uiso 1 1 calc R . 1
C45 C 0.4431(7) 0.9970(4) 0.3115(3) 0.077(2) Uani 1 1 d U . 1
H45 H 0.3489 0.9869 0.3108 0.092 Uiso 1 1 calc R . 1
N7 N 0.6719(5) 1.1847(3) 0.30871(17) 0.033(2) Uani 0.50 1 d PG . 1
C46 C 0.8088(6) 1.2088(4) 0.3149(3) 0.046(3) Uani 0.50 1 d PG . 1
H46 H 0.8813 1.1718 0.3237 0.055 Uiso 0.50 1 calc PR . 1
N8 N 0.8186(8) 1.2975(5) 0.3057(3) 0.045(3) Uani 0.50 1 d PG . 1
C47 C 0.6878(8) 1.3284(5) 0.2938(3) 0.048(3) Uani 0.50 1 d PG . 1
H47 H 0.6649 1.3858 0.2860 0.058 Uiso 0.50 1 calc PR . 1
C48 C 0.5972(6) 1.2586(4) 0.2957(2) 0.049(3) Uani 0.50 1 d PG . 1
H48 H 0.5027 1.2610 0.2893 0.059 Uiso 0.50 1 calc PR . 1
N7A N 0.6707(6) 1.1894(4) 0.3124(2) 0.067(4) Uani 0.50 1 d PG . 2
C46A C 0.7956(8) 1.2164(5) 0.3031(3) 0.035(3) Uani 0.50 1 d PGU . 2
H46A H 0.8661 1.1810 0.2938 0.041 Uiso 0.50 1 calc PR . 2
N8A N 0.8019(9) 1.3027(6) 0.3095(3) 0.049(3) Uani 0.50 1 d PGU . 2
C48A C 0.6809(9) 1.3292(6) 0.3227(3) 0.073(5) Uani 0.50 1 d PG . 2
H48A H 0.6571 1.3865 0.3295 0.087 Uiso 0.50 1 calc PR . 2
C47A C 0.5998(8) 1.2591(5) 0.3246(3) 0.068(5) Uani 0.50 1 d PG . 2
H47A H 0.5094 1.2590 0.3329 0.082 Uiso 0.50 1 calc PR . 2
N1 N 0.3604(5) 0.5415(3) 0.44334(17) 0.0510(14) Uani 1 1 d . . .
N2 N 0.2227(5) 0.4271(3) 0.44525(16) 0.0519(15) Uani 1 1 d . . .
N5 N 0.1999(5) 0.4585(3) 0.31189(16) 0.0537(15) Uani 1 1 d . . .
N6 N 0.3379(4) 0.5719(3) 0.31517(16) 0.0451(13) Uani 1 1 d . . .
N9 N 0.1794(6) 0.2511(3) 0.36999(15) 0.0593(16) Uani 1 1 d . . .
N10 N -0.1556(3) 0.48329(15) 0.40986(16) 0.0759(5) Uani 0.50 1 d PD A 1
N10A N -0.1802(3) 0.50776(14) 0.33894(15) 0.0759(5) Uani 0.50 1 d PD B 2
O1 O 0.0092(5) 0.3514(3) 0.52374(17) 0.0759(5) Uani 1 1 d . A .
O2 O 0.0815(5) 0.2259(3) 0.49893(16) 0.0759(5) Uani 1 1 d . A .
O3 O 0.0780(5) 0.2034(3) 0.73992(16) 0.0759(5) Uani 1 1 d . . .
O4 O -0.0426(5) 0.0872(3) 0.72527(16) 0.0759(5) Uani 1 1 d . . .
O5 O 0.0793(6) 0.2996(3) 0.36929(16) 0.0759(5) Uani 1 1 d . . .
O6 O 0.2283(5) 0.2294(3) 0.40684(16) 0.0759(5) Uani 1 1 d . . .
O7 O 0.2315(5) 0.2330(3) 0.33629(17) 0.0759(5) Uani 1 1 d . . .
O8 O -0.0692(7) 0.4454(4) 0.3875(3) 0.0759(5) Uani 0.50 1 d PD A 1
O9 O -0.1321(8) 0.4757(4) 0.45043(19) 0.0759(5) Uani 0.50 1 d PD A 1
O8A O -0.0735(6) 0.4719(4) 0.3534(3) 0.0759(5) Uani 0.50 1 d PD B 2
O9A O -0.1791(9) 0.5160(4) 0.29931(19) 0.0759(5) Uani 0.50 1 d PD B 2
O1W O 0.9448(5) 0.6192(3) 0.23624(17) 0.0759(5) Uani 1 1 d . . .
O10 O -0.2478(7) 0.5210(4) 0.3862(3) 0.0759(5) Uani 0.50 1 d PD A 1
O10A O -0.2653(7) 0.5279(4) 0.3660(2) 0.0759(5) Uani 0.50 1 d PD B 2
C13 C 0.4098(3) 0.6398(2) 0.44120(12) 0.046(3) Uani 0.50 1 d PG . 1
C14 C 0.5436(3) 0.6584(2) 0.45359(17) 0.059(4) Uani 0.50 1 d PG . 1
H14 H 0.6039 0.6133 0.4621 0.071 Uiso 0.50 1 calc PR . 1
C15 C 0.5889(4) 0.7431(3) 0.4535(2) 0.048(3) Uani 0.50 1 d PG . 1
H15 H 0.6801 0.7558 0.4619 0.057 Uiso 0.50 1 calc PR . 1
C16 C 0.5005(4) 0.8092(3) 0.44099(19) 0.034(3) Uani 0.50 1 d PG . 1
C17 C 0.3667(4) 0.7907(3) 0.42860(18) 0.063(4) Uani 0.50 1 d PG . 1
H17 H 0.3064 0.8357 0.4201 0.075 Uiso 0.50 1 calc PR . 1
C18 C 0.3213(3) 0.7059(2) 0.42872(17) 0.055(4) Uani 0.50 1 d PG . 1
H18 H 0.2301 0.6933 0.4203 0.066 Uiso 0.50 1 calc PR . 1
C13A C 0.4032(3) 0.6245(2) 0.44313(12) 0.033(3) Uani 0.50 1 d PGU . 2
C14A C 0.5287(4) 0.6438(2) 0.42460(17) 0.038(3) Uani 0.50 1 d PG . 2
H14A H 0.5811 0.5988 0.4134 0.046 Uiso 0.50 1 calc PR . 2
C15A C 0.5749(4) 0.7310(3) 0.4229(2) 0.039(3) Uani 0.50 1 d PG . 2
H15A H 0.6579 0.7438 0.4107 0.046 Uiso 0.50 1 calc PR . 2
C16A C 0.4957(4) 0.7991(3) 0.43978(18) 0.057(4) Uani 0.50 1 d PG . 2
C17A C 0.3702(4) 0.7798(3) 0.45829(18) 0.043(3) Uani 0.50 1 d PG . 2
H17A H 0.3178 0.8248 0.4694 0.052 Uiso 0.50 1 calc PR . 2
C18A C 0.3240(4) 0.6926(2) 0.45998(17) 0.039(3) Uani 0.50 1 d PG . 2
H18A H 0.2410 0.6798 0.4722 0.047 Uiso 0.50 1 calc PR . 2
C25 C 0.4364(11) 0.4631(7) 0.4549(3) 0.039(3) Uani 0.50 1 d PU . 1
H25 H 0.5311 0.4603 0.4607 0.047 Uiso 0.50 1 calc PR . 1
C26 C 0.3484(13) 0.3934(8) 0.4560(4) 0.050(4) Uani 0.50 1 d P . 1
H26 H 0.3704 0.3353 0.4627 0.060 Uiso 0.50 1 calc PR . 1
C31 C 0.3182(13) 0.4319(7) 0.3259(4) 0.056(4) Uani 0.50 1 d P . 1
H31 H 0.3398 0.3736 0.3324 0.067 Uiso 0.50 1 calc PR . 1
C32 C 0.4060(14) 0.4972(8) 0.3301(4) 0.060(4) Uani 0.50 1 d P . 1
H32 H 0.4971 0.4937 0.3411 0.072 Uiso 0.50 1 calc PR . 1
C32A C 0.4153(11) 0.4995(8) 0.3062(4) 0.051(4) Uani 0.50 1 d P . 2
H32A H 0.5095 0.4984 0.3028 0.061 Uiso 0.50 1 calc PR . 2
C25A C 0.4376(12) 0.4757(8) 0.4318(4) 0.048(3) Uani 0.50 1 d PU . 2
H25A H 0.5277 0.4771 0.4232 0.057 Uiso 0.50 1 calc PR . 2
C26A C 0.3552(12) 0.4060(7) 0.4352(5) 0.050(4) Uani 0.50 1 d P . 2
H26A H 0.3845 0.3486 0.4311 0.060 Uiso 0.50 1 calc PR . 2
C31A C 0.3326(15) 0.4333(10) 0.3033(5) 0.065(3) Uani 0.50 1 d PU . 2
H31A H 0.3584 0.3763 0.2965 0.078 Uiso 0.50 1 calc PR . 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N3 2.21(5) 1_445 ?
Cd1 N2 2.252(5) . ?
Cd1 O1 2.370(5) . ?
Cd1 N3A 2.39(5) 1_445 ?
Cd1 O2 2.437(5) . ?
Cd1 O5 2.482(5) . ?
Cd1 O8 2.500(7) . ?
Cd1 O9 2.571(8) . ?
Cd1 C12 2.745(6) . ?
Cd2 N8 2.21(5) 1_445 ?
Cd2 N5 2.260(5) . ?
Cd2 O8A 2.297(8) . ?
Cd2 N8A 2.32(6) 1_445 ?
Cd2 O3 2.367(5) 4_565 ?
Cd2 O4 2.376(5) 4_565 ?
Cd2 O5 2.439(5) . ?
Cd2 C11 2.727(6) 4_565 ?
C1 C2 1.369(8) . ?
C1 C6 1.427(7) . ?
C1 C12 1.497(8) . ?
C2 C3 1.411(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.347(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.452(7) . ?
C4 C11 1.494(8) . ?
C5 C10 1.420(8) . ?
C5 C6 1.448(7) . ?
C6 C7 1.431(7) . ?
C7 C8 1.333(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.433(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.348(8) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 O3 1.240(7) . ?
C11 O4 1.243(8) . ?
C11 Cd2 2.727(6) 4_566 ?
C12 O1 1.243(7) . ?
C12 O2 1.257(7) . ?
C19 C20 1.3743(19) . ?
C19 C24 1.3745(19) . ?
C19 C16 1.550(5) . ?
C20 C21 1.3744(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.3743(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.3743(19) . ?
C22 N4 1.448(7) . ?
C23 C24 1.3744(19) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C19A C24A 1.3887(19) . ?
C19A C20A 1.3888(19) . ?
C19A C16A 1.481(5) . ?
C20A C21A 1.3884(19) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.3886(19) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.3886(19) . ?
C22A N4A 1.457(7) . ?
C23A C24A 1.3885(19) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
C27 N1 1.328(7) . ?
C27 N2 1.328(8) . ?
C27 H27 0.9300 . ?
N4 C28 1.365(4) . ?
N4 C30 1.365(4) . ?
C28 N3 1.365(4) . ?
C28 H28 0.9300 . ?
N3 C29 1.365(4) . ?
N3 Cd1 2.215(7) 1_665 ?
C29 C30 1.365(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
N4A C30A 1.330(4) . ?
N4A C28A 1.330(4) . ?
C28A N3A 1.330(4) . ?
C28A H28A 0.9300 . ?
N3A C29A 1.330(4) . ?
N3A Cd1 2.391(8) 1_665 ?
C29A C30A 1.330(4) . ?
C29A H29A 0.9300 . ?
C30A H30A 0.9300 . ?
C33 N5 1.336(7) . ?
C33 N6 1.356(7) . ?
C33 H33 0.9300 . ?
C34 C39 1.371(3) . ?
C34 C35 1.371(3) . ?
C34 N6 1.427(7) . ?
C35 C36 1.371(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.371(3) . ?
C37 C40 1.563(9) . ?
C38 C39 1.371(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C34A C35A 1.389(3) . ?
C34A C39A 1.389(3) . ?
C34A N6 1.456(7) . ?
C35A C36A 1.389(3) . ?
C35A H35A 0.9300 . ?
C36A C37A 1.389(3) . ?
C36A H36A 0.9300 . ?
C37A C38A 1.389(3) . ?
C37A H37A 0.9300 . ?
C38A C39A 1.389(3) . ?
C38A H38A 0.9300 . ?
C39A H39A 0.9300 . ?
C40 C45 1.345(9) . ?
C40 C41 1.353(8) . ?
C41 C42 1.382(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.338(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.337(8) . ?
C43 N7 1.412(7) . ?
C44 C45 1.364(10) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
N7 C48 1.385(4) . ?
N7 C46 1.385(4) . ?
C46 N8 1.385(4) . ?
C46 H46 0.9300 . ?
N8 C47 1.385(4) . ?
N8 Cd2 2.210(7) 1_665 ?
C47 C48 1.385(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
N7A C47A 1.331(5) . ?
N7A C46A 1.331(5) . ?
C46A N8A 1.331(5) . ?
C46A H46A 0.9300 . ?
N8A C48A 1.331(5) . ?
N8A Cd2 2.323(9) 1_665 ?
C48A C47A 1.331(5) . ?
C48A H48A 0.9300 . ?
C47A H47A 0.9300 . ?
N1 C25A 1.314(13) . ?
N1 C13A 1.332(6) . ?
N1 C25 1.437(11) . ?
N1 C13 1.576(6) . ?
N2 C26 1.349(13) . ?
N2 C26A 1.382(13) . ?
N5 C31 1.270(13) . ?
N5 C31A 1.388(16) . ?
N6 C32A 1.373(13) . ?
N6 C32 1.380(13) . ?
N9 O7 1.196(7) . ?
N9 O5 1.224(7) . ?
N9 O6 1.228(7) . ?
N10 O9 1.237(6) . ?
N10 O8 1.251(7) . ?
N10 O10 1.252(6) . ?
N10A O9A 1.203(6) . ?
N10A O8A 1.231(6) . ?
N10A O10A 1.235(7) . ?
O3 Cd2 2.367(5) 4_566 ?
O4 Cd2 2.376(5) 4_566 ?
C13 C18 1.364(2) . ?
C13 C14 1.365(2) . ?
C14 C15 1.365(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(2) . ?
C17 C18 1.365(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C13A C18A 1.406(2) . ?
C13A C14A 1.406(2) . ?
C14A C15A 1.406(2) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.406(2) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.406(2) . ?
C17A C18A 1.406(2) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
C25 C26 1.367(16) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.314(17) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32A C31A 1.292(19) . ?
C32A H32A 0.9300 . ?
C25A C26A 1.339(16) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C31A H31A 0.9300 . ?

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
N3 Cd1 N2 166.1(14) 1_445 . ?
N3 Cd1 O1 95.5(15) 1_445 . ?
N2 Cd1 O1 96.31(18) . . ?
N3 Cd1 N3A 4(2) 1_445 1_445 ?
N2 Cd1 N3A 170.0(17) . 1_445 ?
O1 Cd1 N3A 92.4(18) . 1_445 ?
N3 Cd1 O2 86.1(14) 1_445 . ?
N2 Cd1 O2 106.83(17) . . ?
O1 Cd1 O2 54.06(16) . . ?
N3A Cd1 O2 82.3(16) 1_445 . ?
N3 Cd1 O5 83.6(15) 1_445 . ?
N2 Cd1 O5 86.71(17) . . ?
O1 Cd1 O5 165.59(16) . . ?
N3A Cd1 O5 86.1(17) 1_445 . ?
O2 Cd1 O5 111.57(16) . . ?
N3 Cd1 O8 80.6(14) 1_445 . ?
N2 Cd1 O8 86.39(19) . . ?
O1 Cd1 O8 127.82(19) . . ?
N3A Cd1 O8 84.4(16) 1_445 . ?
O2 Cd1 O8 166.64(19) . . ?
O5 Cd1 O8 66.34(19) . . ?
N3 Cd1 O9 80.4(13) 1_445 . ?
N2 Cd1 O9 94.6(2) . . ?
O1 Cd1 O9 79.50(18) . . ?
N3A Cd1 O9 82.2(13) 1_445 . ?
O2 Cd1 O9 129.97(18) . . ?
O5 Cd1 O9 114.40(17) . . ?
O8 Cd1 O9 48.41(19) . . ?
N3 Cd1 C12 89.6(15) 1_445 . ?
N2 Cd1 C12 104.22(17) . . ?
O1 Cd1 C12 26.86(16) . . ?
N3A Cd1 C12 85.8(17) 1_445 . ?
O2 Cd1 C12 27.26(16) . . ?
O5 Cd1 C12 138.81(16) . . ?
O8 Cd1 C12 152.06(19) . . ?
O9 Cd1 C12 104.32(17) . . ?
N8 Cd2 N5 168.5(16) 1_445 . ?
N8 Cd2 O8A 89.4(15) 1_445 . ?
N5 Cd2 O8A 83.0(2) . . ?
N8 Cd2 N8A 5(2) 1_445 1_445 ?
N5 Cd2 N8A 165.4(19) . 1_445 ?
O8A Cd2 N8A 84.7(17) . 1_445 ?
N8 Cd2 O3 92.5(15) 1_445 4_565 ?
N5 Cd2 O3 96.36(18) . 4_565 ?
O8A Cd2 O3 171.5(2) . 4_565 ?
N8A Cd2 O3 97.0(17) 1_445 4_565 ?
N8 Cd2 O4 93.7(15) 1_445 4_565 ?
N5 Cd2 O4 97.48(18) . 4_565 ?
O8A Cd2 O4 117.6(2) . 4_565 ?
N8A Cd2 O4 95.2(19) 1_445 4_565 ?
O3 Cd2 O4 54.09(17) 4_565 4_565 ?
N8 Cd2 O5 83.2(15) 1_445 . ?
N5 Cd2 O5 87.05(17) . . ?
O8A Cd2 O5 79.9(2) . . ?
N8A Cd2 O5 83.1(18) 1_445 . ?
O3 Cd2 O5 108.52(17) 4_565 . ?
O4 Cd2 O5 162.31(17) 4_565 . ?
N8 Cd2 C11 93.0(16) 1_445 4_565 ?
N5 Cd2 C11 98.17(17) . 4_565 ?
O8A Cd2 C11 144.7(2) . 4_565 ?
N8A Cd2 C11 96.4(19) 1_445 4_565 ?
O3 Cd2 C11 27.01(17) 4_565 4_565 ?
O4 Cd2 C11 27.09(17) 4_565 4_565 ?
O5 Cd2 C11 135.42(17) . 4_565 ?
C2 C1 C6 118.6(5) . . ?
C2 C1 C12 116.4(5) . . ?
C6 C1 C12 125.0(5) . . ?
C1 C2 C3 122.1(5) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 H2A 119.0 . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 C11 117.0(5) . . ?
C5 C4 C11 124.0(5) . . ?
C10 C5 C6 118.0(5) . . ?
C10 C5 C4 123.2(5) . . ?
C6 C5 C4 118.7(5) . . ?
C1 C6 C7 122.1(5) . . ?
C1 C6 C5 119.6(5) . . ?
C7 C6 C5 118.3(5) . . ?
C8 C7 C6 121.0(6) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C5 121.6(6) . . ?
C9 C10 H10A 119.2 . . ?
C5 C10 H10A 119.2 . . ?
O3 C11 O4 120.6(6) . . ?
O3 C11 C4 117.8(5) . . ?
O4 C11 C4 121.6(5) . . ?
O3 C11 Cd2 60.1(3) . 4_566 ?
O4 C11 Cd2 60.5(3) . 4_566 ?
C4 C11 Cd2 176.1(4) . 4_566 ?
O1 C12 O2 121.9(6) . . ?
O1 C12 C1 119.1(5) . . ?
O2 C12 C1 119.0(5) . . ?
O1 C12 Cd1 59.5(3) . . ?
O2 C12 Cd1 62.6(3) . . ?
C1 C12 Cd1 173.7(4) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C16 117.7(2) . . ?
C24 C19 C16 122.3(2) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 N4 118.4(3) . . ?
C21 C22 N4 121.6(3) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C24A C19A C20A 120.0 . . ?
C24A C19A C16A 120.8(2) . . ?
C20A C19A C16A 119.2(2) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A N4A 118.0(3) . . ?
C23A C22A N4A 122.0(3) . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
N1 C27 N2 112.1(5) . . ?
N1 C27 H27 123.9 . . ?
N2 C27 H27 123.9 . . ?
C28 N4 C30 108.0 . . ?
C28 N4 C22 122.1(3) . . ?
C30 N4 C22 129.8(3) . . ?
N4 C28 N3 108.0 . . ?
N4 C28 H28 126.0 . . ?
N3 C28 H28 126.0 . . ?
C29 N3 C28 108.0 . . ?
C29 N3 Cd1 132.1(4) . 1_665 ?
C28 N3 Cd1 119.8(4) . 1_665 ?
C30 C29 N3 108.0 . . ?
C30 C29 H29 126.0 . . ?
N3 C29 H29 126.0 . . ?
C29 C30 N4 108.0 . . ?
C29 C30 H30 126.0 . . ?
N4 C30 H30 126.0 . . ?
C30A N4A C28A 108.0 . . ?
C30A N4A C22A 122.4(4) . . ?
C28A N4A C22A 129.0(4) . . ?
N3A C28A N4A 108.0 . . ?
N3A C28A H28A 126.0 . . ?
N4A C28A H28A 126.0 . . ?
C28A N3A C29A 108.0 . . ?
C28A N3A Cd1 123.6(4) . 1_665 ?
C29A N3A Cd1 125.4(4) . 1_665 ?
C30A C29A N3A 108.0 . . ?
C30A C29A H29A 126.0 . . ?
N3A C29A H29A 126.0 . . ?
C29A C30A N4A 108.0 . . ?
C29A C30A H30A 126.0 . . ?
N4A C30A H30A 126.0 . . ?
N5 C33 N6 108.7(5) . . ?
N5 C33 H33 125.6 . . ?
N6 C33 H33 125.6 . . ?
C39 C34 C35 120.0 . . ?
C39 C34 N6 120.1(3) . . ?
C35 C34 N6 119.9(3) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C40 121.1(5) . . ?
C38 C37 C40 118.8(5) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 120.0 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A N6 117.9(3) . . ?
C39A C34A N6 122.0(3) . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A C34A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C34A C39A H39A 120.0 . . ?
C45 C40 C41 117.1(5) . . ?
C45 C40 C37 123.3(6) . . ?
C41 C40 C37 119.6(5) . . ?
C40 C41 C42 119.8(6) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 121.5(6) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 118.9(5) . . ?
C44 C43 N7 120.2(5) . . ?
C42 C43 N7 120.9(5) . . ?
C43 C44 C45 119.6(6) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C40 C45 C44 122.8(6) . . ?
C40 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C48 N7 C46 108.0 . . ?
C48 N7 C43 127.3(4) . . ?
C46 N7 C43 124.3(4) . . ?
N7 C46 N8 108.0 . . ?
N7 C46 H46 126.0 . . ?
N8 C46 H46 126.0 . . ?
C47 N8 C46 108.0 . . ?
C47 N8 Cd2 123.3(4) . 1_665 ?
C46 N8 Cd2 128.3(4) . 1_665 ?
N8 C47 C48 108.0 . . ?
N8 C47 H47 126.0 . . ?
C48 C47 H47 126.0 . . ?
N7 C48 C47 108.0 . . ?
N7 C48 H48 126.0 . . ?
C47 C48 H48 126.0 . . ?
C47A N7A C46A 108.0 . . ?
N7A C46A N8A 108.0 . . ?
N7A C46A H46A 126.0 . . ?
N8A C46A H46A 126.0 . . ?
C48A N8A C46A 108.0 . . ?
C48A N8A Cd2 131.6(4) . 1_665 ?
C46A N8A Cd2 120.2(4) . 1_665 ?
N8A C48A C47A 108.0 . . ?
N8A C48A H48A 126.0 . . ?
C47A C48A H48A 126.0 . . ?
N7A C47A C48A 108.0 . . ?
N7A C47A H47A 126.0 . . ?
C48A C47A H47A 126.0 . . ?
C25A N1 C27 108.7(7) . . ?
C25A N1 C13A 122.6(7) . . ?
C27 N1 C13A 126.7(5) . . ?
C25A N1 C25 30.1(6) . . ?
C27 N1 C25 102.1(6) . . ?
C13A N1 C25 129.3(6) . . ?
C25A N1 C13 122.2(6) . . ?
C27 N1 C13 126.4(4) . . ?
C13A N1 C13 2.1 . . ?
C25 N1 C13 130.2(6) . . ?
C27 N2 C26 109.2(7) . . ?
C27 N2 C26A 99.5(6) . . ?
C26 N2 C26A 28.1(7) . . ?
C27 N2 Cd1 127.8(4) . . ?
C26 N2 Cd1 121.6(6) . . ?
C26A N2 Cd1 131.0(6) . . ?
C31 N5 C33 106.8(7) . . ?
C31 N5 C31A 30.3(8) . . ?
C33 N5 C31A 104.3(8) . . ?
C31 N5 Cd2 127.3(6) . . ?
C33 N5 Cd2 124.9(4) . . ?
C31A N5 Cd2 127.0(7) . . ?
C33 N6 C32A 106.9(6) . . ?
C33 N6 C32 102.9(7) . . ?
C32A N6 C32 31.0(7) . . ?
C33 N6 C34 125.6(5) . . ?
C32A N6 C34 125.7(6) . . ?
C32 N6 C34 128.9(7) . . ?
C33 N6 C34A 125.0(5) . . ?
C32A N6 C34A 126.4(6) . . ?
C32 N6 C34A 129.4(7) . . ?
C34 N6 C34A 0.6(3) . . ?
O7 N9 O5 120.3(5) . . ?
O7 N9 O6 123.1(6) . . ?
O5 N9 O6 116.4(5) . . ?
O9 N10 O8 113.5(6) . . ?
O9 N10 O10 133.7(6) . . ?
O8 N10 O10 112.8(6) . . ?
O9A N10A O8A 109.9(7) . . ?
O9A N10A O10A 132.5(6) . . ?
O8A N10A O10A 117.6(7) . . ?
C12 O1 Cd1 93.6(4) . . ?
C12 O2 Cd1 90.2(4) . . ?
C11 O3 Cd2 92.9(4) . 4_566 ?
C11 O4 Cd2 92.4(4) . 4_566 ?
N9 O5 Cd2 120.1(4) . . ?
N9 O5 Cd1 110.0(4) . . ?
Cd2 O5 Cd1 126.1(2) . . ?
N10 O8 Cd1 98.9(4) . . ?
N10 O9 Cd1 95.7(4) . . ?
N10A O8A Cd2 110.4(5) . . ?
C18 C13 C14 120.0 . . ?
C18 C13 N1 121.6(2) . . ?
C14 C13 N1 118.4(2) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C19 118.6(3) . . ?
C15 C16 C19 121.4(3) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N1 C13A C18A 121.3(3) . . ?
N1 C13A C14A 118.7(3) . . ?
C18A C13A C14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A C19A 119.9(3) . . ?
C15A C16A C19A 120.1(3) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C13A C18A C17A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C26 C25 N1 109.7(9) . . ?
C26 C25 H25 125.2 . . ?
N1 C25 H25 125.2 . . ?
N2 C26 C25 105.1(9) . . ?
N2 C26 H26 127.4 . . ?
C25 C26 H26 127.4 . . ?
N5 C31 C32 111.3(10) . . ?
N5 C31 H31 124.4 . . ?
C32 C31 H31 124.4 . . ?
C31 C32 N6 107.2(11) . . ?
C31 C32 H32 126.4 . . ?
N6 C32 H32 126.4 . . ?
C31A C32A N6 107.0(11) . . ?
C31A C32A H32A 126.5 . . ?
N6 C32A H32A 126.5 . . ?
N1 C25A C26A 103.3(10) . . ?
N1 C25A H25A 128.4 . . ?
C26A C25A H25A 128.4 . . ?
C25A C26A N2 113.9(10) . . ?
C25A C26A H26A 123.1 . . ?
N2 C26A H26A 123.1 . . ?
C32A C31A N5 110.9(12) . . ?
C32A C31A H31A 124.6 . . ?
N5 C31A H31A 124.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.779
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.157

