# 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_av79m
_database_code_depnum_ccdc_archive 'CCDC 1051813'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H22 Cd N8 O12, C3 H7 N O, H2 O'
_chemical_formula_sum            'C41 H31 Cd N9 O14'
_chemical_formula_weight         986.15

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.913(1)
_cell_length_b                   13.7018(10)
_cell_length_c                   14.1084(11)
_cell_angle_alpha                114.394(1)
_cell_angle_beta                 107.217(1)
_cell_angle_gamma                98.206(1)
_cell_volume                     2068.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6406
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.10


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   'SADABS; Bruker,2001'

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24444
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.713
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9737
_reflns_number_gt                8746
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT Bruker, 2001'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXL2014 (Sheldrick, 2015)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2015)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+0.8458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9737
_refine_ls_number_parameters     594
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1359(2) 0.16664(17) 0.61287(18) 0.0534(5) Uani 1 1 d . . . . .
C2 C -0.22009(18) 0.17982(17) 0.52068(17) 0.0455(4) Uani 1 1 d . . . . .
C3 C -0.19433(18) 0.17291(17) 0.42972(17) 0.0448(4) Uani 1 1 d . . . . .
H3 H -0.1273 0.1591 0.4243 0.054 Uiso 1 1 calc R U . . .
C4 C -0.26990(18) 0.18690(17) 0.34768(17) 0.0448(4) Uani 1 1 d . . . . .
C5 C -0.37053(19) 0.2068(2) 0.35077(19) 0.0522(5) Uani 1 1 d . . . . .
H5 H -0.4194 0.2178 0.2954 0.063 Uiso 1 1 calc R U . . .
C6 C -0.39511(18) 0.2096(2) 0.4402(2) 0.0535(5) Uani 1 1 d . . . . .
C7 C -0.32190(19) 0.19680(19) 0.52518(19) 0.0512(5) Uani 1 1 d . . . . .
H7 H -0.3409 0.1996 0.5847 0.061 Uiso 1 1 calc R U . . .
C8 C -0.0901(2) -0.0987(2) 0.6937(2) 0.0603(6) Uani 1 1 d . . . . .
C9 C -0.12998(18) -0.22601(18) 0.63968(19) 0.0487(5) Uani 1 1 d . . . . .
C10 C -0.10327(19) -0.29165(18) 0.55119(19) 0.0504(5) Uani 1 1 d . . . . .
H10 H -0.0635 -0.2589 0.5212 0.060 Uiso 1 1 calc R U . . .
C11 C -0.1366(2) -0.40683(19) 0.50800(19) 0.0533(5) Uani 1 1 d . . . . .
C12 C -0.1993(2) -0.46002(19) 0.5462(2) 0.0584(6) Uani 1 1 d . . . . .
H12 H -0.2225 -0.5379 0.5150 0.070 Uiso 1 1 calc R U . . .
C13 C -0.2259(2) -0.3918(2) 0.6329(2) 0.0561(5) Uani 1 1 d . . . . .
C14 C -0.19145(19) -0.2763(2) 0.6812(2) 0.0537(5) Uani 1 1 d . . . . .
H14 H -0.2095 -0.2327 0.7412 0.064 Uiso 1 1 calc R U . . .
C15 C 0.1850(3) 0.0998(2) 0.9882(2) 0.0652(6) Uani 1 1 d . . . . .
H15 H 0.1186 0.0971 1.0017 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2790(3) 0.0939(3) 1.0632(2) 0.0758(8) Uani 1 1 d . . . . .
H16 H 0.2751 0.0871 1.1251 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3762(3) 0.0981(2) 1.0449(2) 0.0741(8) Uani 1 1 d . . . . .
H17 H 0.4400 0.0956 1.0952 0.089 Uiso 1 1 calc R U . . .
C18 C 0.3811(2) 0.1063(2) 0.9500(2) 0.0587(6) Uani 1 1 d . . . . .
C19 C 0.4792(2) 0.1080(2) 0.9235(2) 0.0724(7) Uani 1 1 d . . . . .
H19 H 0.5455 0.1085 0.9732 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4784(2) 0.1088(2) 0.8287(3) 0.0687(7) Uani 1 1 d . . . . .
H20 H 0.5435 0.1085 0.8131 0.082 Uiso 1 1 calc R U . . .
C21 C 0.37842(19) 0.11001(18) 0.7511(2) 0.0520(5) Uani 1 1 d . . . . .
C22 C 0.3721(2) 0.1070(2) 0.6487(2) 0.0596(6) Uani 1 1 d . . . . .
H22 H 0.4349 0.1054 0.6293 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2737(2) 0.1064(2) 0.5782(2) 0.0573(5) Uani 1 1 d . . . . .
H23 H 0.2680 0.1030 0.5095 0.069 Uiso 1 1 calc R U . . .
C24 C 0.18139(19) 0.11096(19) 0.61007(18) 0.0500(5) Uani 1 1 d . . . . .
H24 H 0.1145 0.1105 0.5611 0.060 Uiso 1 1 calc R U . . .
C25 C 0.28065(17) 0.11345(16) 0.77616(17) 0.0438(4) Uani 1 1 d . . . . .
C26 C 0.28117(19) 0.11041(17) 0.87785(17) 0.0475(5) Uani 1 1 d . . . . .
C27 C -0.0694(3) 0.1781(3) 0.9742(2) 0.0733(7) Uani 1 1 d . . . . .
H27 H -0.1079 0.1017 0.9281 0.088 Uiso 1 1 calc R U . . .
C28 C -0.0824(3) 0.2344(4) 1.0759(3) 0.0926(10) Uani 1 1 d . . . . .
H28 H -0.1283 0.1956 1.0970 0.111 Uiso 1 1 calc R U . . .
C29 C -0.0282(3) 0.3453(4) 1.1433(2) 0.0938(12) Uani 1 1 d . . . . .
H29 H -0.0353 0.3833 1.2118 0.113 Uiso 1 1 calc R U . . .
C30 C 0.0385(3) 0.4028(3) 1.1102(2) 0.0759(9) Uani 1 1 d . . . . .
C31 C 0.0494(2) 0.3400(2) 1.00648(18) 0.0574(6) Uani 1 1 d . . . . .
C32 C 0.1163(2) 0.3965(2) 0.9686(2) 0.0596(6) Uani 1 1 d . . . . .
C33 C 0.1683(3) 0.5137(2) 1.0333(3) 0.0771(9) Uani 1 1 d . . . . .
C34 C 0.2273(3) 0.5650(3) 0.9907(3) 0.0951(12) Uani 1 1 d . . . . .
H34 H 0.2633 0.6422 1.0320 0.114 Uiso 1 1 calc R U . . .
C35 C 0.2336(3) 0.5039(3) 0.8886(4) 0.0914(10) Uani 1 1 d . . . . .
H35 H 0.2718 0.5386 0.8588 0.110 Uiso 1 1 calc R U . . .
C36 C 0.1806(3) 0.3872(2) 0.8304(3) 0.0720(7) Uani 1 1 d . . . . .
H36 H 0.1854 0.3449 0.7615 0.086 Uiso 1 1 calc R U . . .
C37 C 0.1543(3) 0.5737(3) 1.1376(3) 0.0949(12) Uani 1 1 d . . . . .
H37 H 0.1882 0.6512 1.1806 0.114 Uiso 1 1 calc R U . . .
C38 C 0.0943(4) 0.5213(3) 1.1739(3) 0.1010(14) Uani 1 1 d . . . . .
H38 H 0.0884 0.5626 1.2424 0.121 Uiso 1 1 calc R U . . .
N1 N 0.18560(17) 0.10910(16) 0.89864(15) 0.0507(4) Uani 1 1 d . . . . .
N2 N 0.18413(15) 0.11586(14) 0.70661(14) 0.0443(4) Uani 1 1 d . . . . .
N3 N -0.00420(18) 0.22907(17) 0.94062(15) 0.0551(4) Uani 1 1 d . . . . .
N4 N 0.12427(17) 0.33455(16) 0.86840(17) 0.0553(4) Uani 1 1 d . . . . .
N5 N -0.5032(2) 0.2279(2) 0.4451(2) 0.0795(7) Uani 1 1 d . . . . .
N6 N -0.24206(18) 0.17912(17) 0.25117(16) 0.0544(4) Uani 1 1 d . . . . .
N7 N -0.1029(2) -0.4756(2) 0.41740(19) 0.0708(6) Uani 1 1 d . . . . .
N8 N -0.2933(2) -0.4437(2) 0.6777(3) 0.0813(7) Uani 1 1 d . . . . .
O1 O -0.16538(18) 0.16197(16) 0.68741(15) 0.0707(5) Uani 1 1 d . . . . .
O2 O -0.04223(16) 0.16226(16) 0.60872(15) 0.0681(5) Uani 1 1 d . . . . .
O3 O -0.03872(16) -0.05669(14) 0.65157(16) 0.0676(5) Uani 1 1 d . . . . .
O4 O -0.1109(2) -0.04444(17) 0.7766(2) 0.1009(8) Uani 1 1 d . . . . .
O5 O -0.5633(2) 0.2436(3) 0.3719(3) 0.1363(13) Uani 1 1 d . . . . .
O6 O -0.52742(19) 0.2258(2) 0.5206(2) 0.0978(7) Uani 1 1 d . . . . .
O7 O -0.31216(18) 0.1855(2) 0.17595(16) 0.0833(6) Uani 1 1 d . . . . .
O8 O -0.15162(18) 0.16552(19) 0.25068(17) 0.0765(5) Uani 1 1 d . . . . .
O9 O -0.2984(3) -0.3833(2) 0.7668(3) 0.1087(9) Uani 1 1 d . . . . .
O10 O -0.3372(3) -0.5449(2) 0.6244(3) 0.1257(11) Uani 1 1 d . . . . .
O11 O -0.1197(2) -0.57496(17) 0.3894(2) 0.0960(7) Uani 1 1 d . . . . .
O12 O -0.0557(3) -0.4292(2) 0.3778(2) 0.1129(9) Uani 1 1 d . . . . .
Cd1 Cd 0.02798(2) 0.13334(2) 0.76992(2) 0.04168(6) Uani 1 1 d . . . . .
C39 C -0.4940(6) 0.4037(4) 0.7863(5) 0.173(3) Uani 1 1 d . . . . .
H39A H -0.5410 0.3443 0.7110 0.259 Uiso 1 1 calc R U . . .
H39B H -0.5082 0.3843 0.8403 0.259 Uiso 1 1 calc R U . . .
H39C H -0.4153 0.4141 0.7976 0.259 Uiso 1 1 calc R U . . .
C40 C -0.4587(5) 0.5964(4) 0.9096(4) 0.153(2) Uani 1 1 d . . . . .
H40A H -0.3787 0.6086 0.9274 0.230 Uiso 1 1 calc R U . . .
H40B H -0.4779 0.5805 0.9636 0.230 Uiso 1 1 calc R U . . .
H40C H -0.4774 0.6627 0.9124 0.230 Uiso 1 1 calc R U . . .
C41 C -0.5856(6) 0.4989(7) 0.7095(6) 0.186(3) Uani 1 1 d . . . . .
H41 H -0.6098 0.4328 0.6413 0.224 Uiso 1 1 calc R U . . .
N9 N -0.5201(2) 0.5055(3) 0.8010(3) 0.0884(8) Uani 1 1 d . . . . .
O13 O -0.6167(6) 0.5809(5) 0.7120(6) 0.250(3) Uani 1 1 d . . . . .
O1W O -0.3318(3) 0.0305(5) 0.7114(5) 0.1594(15) Uani 1 1 d D . . . .
H1W H -0.295(5) 0.085(4) 0.707(6) 0.191 Uiso 1 1 d D U . . .
H2W H -0.286(5) -0.006(5) 0.719(6) 0.191 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.237(3) . ?
C1 O1 1.241(3) . ?
C1 C2 1.523(3) . ?
C2 C7 1.382(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(3) . ?
C4 N6 1.475(3) . ?
C5 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(3) . ?
C6 N5 1.469(3) . ?
C7 H7 0.9300 . ?
C8 O4 1.233(3) . ?
C8 O3 1.238(3) . ?
C8 C9 1.517(3) . ?
C9 C14 1.379(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(3) . ?
C11 N7 1.470(3) . ?
C12 C13 1.372(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(3) . ?
C13 N8 1.477(3) . ?
C14 H14 0.9300 . ?
C15 N1 1.324(3) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.352(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.408(4) . ?
C17 H17 0.9300 . ?
C18 C26 1.412(3) . ?
C18 C19 1.422(4) . ?
C19 C20 1.338(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.432(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.406(3) . ?
C21 C25 1.410(3) . ?
C22 C23 1.359(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(3) . ?
C23 H23 0.9300 . ?
C24 N2 1.325(3) . ?
C24 H24 0.9300 . ?
C25 N2 1.353(3) . ?
C25 C26 1.450(3) . ?
C26 N1 1.350(3) . ?
C27 N3 1.328(3) . ?
C27 C28 1.396(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.346(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.420(3) . ?
C30 C38 1.428(5) . ?
C31 N3 1.343(3) . ?
C31 C32 1.434(4) . ?
C32 N4 1.360(3) . ?
C32 C33 1.408(4) . ?
C33 C34 1.379(5) . ?
C33 C37 1.441(5) . ?
C34 C35 1.370(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.404(4) . ?
C35 H35 0.9300 . ?
C36 N4 1.318(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.325(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
N1 Cd1 2.4605(18) . ?
N2 Cd1 2.4389(17) . ?
N3 Cd1 2.4150(18) . ?
N4 Cd1 2.4315(19) . ?
N5 O6 1.205(3) . ?
N5 O5 1.213(3) . ?
N6 O8 1.210(3) . ?
N6 O7 1.218(3) . ?
N7 O12 1.213(3) . ?
N7 O11 1.216(3) . ?
N8 O10 1.212(3) . ?
N8 O9 1.215(4) . ?
O1 Cd1 2.584(2) . ?
O2 Cd1 2.4037(17) . ?
O3 Cd1 2.2862(17) . ?
C39 N9 1.427(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N9 1.397(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O13 1.237(8) . ?
C41 N9 1.274(7) . ?
C41 H41 0.9300 . ?
O1W H1W 0.87(2) . ?
O1W H2W 0.84(2) . ?

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 C1 O1 124.5(2) . . ?
O2 C1 C2 117.6(2) . . ?
O1 C1 C2 118.0(2) . . ?
C7 C2 C3 119.64(19) . . ?
C7 C2 C1 121.3(2) . . ?
C3 C2 C1 119.1(2) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 123.2(2) . . ?
C5 C4 N6 118.33(18) . . ?
C3 C4 N6 118.42(19) . . ?
C4 C5 C6 116.5(2) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C5 C6 C7 122.6(2) . . ?
C5 C6 N5 118.2(2) . . ?
C7 C6 N5 119.2(2) . . ?
C2 C7 C6 119.2(2) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
O4 C8 O3 124.6(2) . . ?
O4 C8 C9 117.7(3) . . ?
O3 C8 C9 117.7(2) . . ?
C14 C9 C10 119.8(2) . . ?
C14 C9 C8 119.5(2) . . ?
C10 C9 C8 120.7(2) . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 123.0(2) . . ?
C12 C11 N7 118.6(2) . . ?
C10 C11 N7 118.4(2) . . ?
C13 C12 C11 116.3(2) . . ?
C13 C12 H12 121.8 . . ?
C11 C12 H12 121.8 . . ?
C12 C13 C14 122.8(2) . . ?
C12 C13 N8 119.0(2) . . ?
C14 C13 N8 118.2(2) . . ?
C13 C14 C9 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C9 C14 H14 120.4 . . ?
N1 C15 C16 123.1(3) . . ?
N1 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C26 116.7(2) . . ?
C17 C18 C19 123.4(2) . . ?
C26 C18 C19 119.9(2) . . ?
C20 C19 C18 121.7(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C25 117.4(2) . . ?
C22 C21 C20 122.9(2) . . ?
C25 C21 C20 119.7(2) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 119.1(2) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N2 C24 C23 123.3(2) . . ?
N2 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N2 C25 C21 122.35(19) . . ?
N2 C25 C26 118.28(19) . . ?
C21 C25 C26 119.34(19) . . ?
N1 C26 C18 122.6(2) . . ?
N1 C26 C25 118.87(18) . . ?
C18 C26 C25 118.6(2) . . ?
N3 C27 C28 122.8(3) . . ?
N3 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 117.7(3) . . ?
C29 C30 C38 123.4(3) . . ?
C31 C30 C38 118.8(3) . . ?
N3 C31 C30 121.8(3) . . ?
N3 C31 C32 118.7(2) . . ?
C30 C31 C32 119.5(3) . . ?
N4 C32 C33 122.1(3) . . ?
N4 C32 C31 118.3(2) . . ?
C33 C32 C31 119.6(3) . . ?
C34 C33 C32 117.5(3) . . ?
C34 C33 C37 123.7(3) . . ?
C32 C33 C37 118.8(4) . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 117.7(3) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.2 . . ?
N4 C36 C35 123.3(3) . . ?
N4 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C38 C37 C33 121.7(3) . . ?
C38 C37 H37 119.2 . . ?
C33 C37 H37 119.2 . . ?
C37 C38 C30 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C30 C38 H38 119.2 . . ?
C15 N1 C26 118.3(2) . . ?
C15 N1 Cd1 125.02(17) . . ?
C26 N1 Cd1 116.58(13) . . ?
C24 N2 C25 118.11(18) . . ?
C24 N2 Cd1 124.35(14) . . ?
C25 N2 Cd1 117.52(13) . . ?
C27 N3 C31 118.4(2) . . ?
C27 N3 Cd1 123.89(18) . . ?
C31 N3 Cd1 117.73(16) . . ?
C36 N4 C32 118.4(2) . . ?
C36 N4 Cd1 124.79(18) . . ?
C32 N4 Cd1 116.81(17) . . ?
O6 N5 O5 123.9(3) . . ?
O6 N5 C6 118.5(2) . . ?
O5 N5 C6 117.6(3) . . ?
O8 N6 O7 123.8(2) . . ?
O8 N6 C4 118.18(19) . . ?
O7 N6 C4 118.0(2) . . ?
O12 N7 O11 123.4(3) . . ?
O12 N7 C11 118.3(2) . . ?
O11 N7 C11 118.2(3) . . ?
O10 N8 O9 124.2(3) . . ?
O10 N8 C13 117.6(3) . . ?
O9 N8 C13 118.2(3) . . ?
C1 O1 Cd1 87.41(16) . . ?
C1 O2 Cd1 96.01(15) . . ?
C8 O3 Cd1 107.01(16) . . ?
O3 Cd1 O2 89.40(7) . . ?
O3 Cd1 N3 125.03(7) . . ?
O2 Cd1 N3 123.25(6) . . ?
O3 Cd1 N4 166.46(7) . . ?
O2 Cd1 N4 83.48(7) . . ?
N3 Cd1 N4 68.35(7) . . ?
O3 Cd1 N2 82.36(7) . . ?
O2 Cd1 N2 80.16(6) . . ?
N3 Cd1 N2 140.12(6) . . ?
N4 Cd1 N2 85.08(6) . . ?
O3 Cd1 N1 90.12(6) . . ?
O2 Cd1 N1 148.03(7) . . ?
N3 Cd1 N1 82.16(6) . . ?
N4 Cd1 N1 89.87(6) . . ?
N2 Cd1 N1 68.10(6) . . ?
O3 Cd1 O1 93.09(6) . . ?
O2 Cd1 O1 52.00(6) . . ?
N3 Cd1 O1 79.70(6) . . ?
N4 Cd1 O1 91.57(6) . . ?
N2 Cd1 O1 132.06(6) . . ?
N1 Cd1 O1 159.83(6) . . ?
N9 C39 H39A 109.5 . . ?
N9 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N9 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N9 C40 H40A 109.5 . . ?
N9 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N9 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 N9 119.6(8) . . ?
O13 C41 H41 120.2 . . ?
N9 C41 H41 120.2 . . ?
C41 N9 C40 132.0(5) . . ?
C41 N9 C39 113.6(5) . . ?
C40 N9 C39 113.8(5) . . ?
H1W O1W H2W 104(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 -173.4(2) . . . . ?
O1 C1 C2 C7 6.0(3) . . . . ?
O2 C1 C2 C3 7.6(3) . . . . ?
O1 C1 C2 C3 -173.0(2) . . . . ?
C7 C2 C3 C4 2.1(3) . . . . ?
C1 C2 C3 C4 -178.86(18) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C2 C3 C4 N6 -179.83(18) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
N6 C4 C5 C6 177.8(2) . . . . ?
C4 C5 C6 C7 2.0(4) . . . . ?
C4 C5 C6 N5 -178.5(2) . . . . ?
C3 C2 C7 C6 -1.7(3) . . . . ?
C1 C2 C7 C6 179.2(2) . . . . ?
C5 C6 C7 C2 -0.4(4) . . . . ?
N5 C6 C7 C2 -179.9(2) . . . . ?
O4 C8 C9 C14 2.7(4) . . . . ?
O3 C8 C9 C14 -177.4(2) . . . . ?
O4 C8 C9 C10 -175.9(2) . . . . ?
O3 C8 C9 C10 3.9(3) . . . . ?
C14 C9 C10 C11 -1.6(3) . . . . ?
C8 C9 C10 C11 177.0(2) . . . . ?
C9 C10 C11 C12 2.6(4) . . . . ?
C9 C10 C11 N7 -177.1(2) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
N7 C11 C12 C13 178.3(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C11 C12 C13 N8 179.9(2) . . . . ?
C12 C13 C14 C9 1.6(4) . . . . ?
N8 C13 C14 C9 -179.0(2) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C8 C9 C14 C13 -179.0(2) . . . . ?
N1 C15 C16 C17 0.2(5) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C16 C17 C18 C26 0.4(4) . . . . ?
C16 C17 C18 C19 -178.2(3) . . . . ?
C17 C18 C19 C20 175.8(3) . . . . ?
C26 C18 C19 C20 -2.7(4) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C19 C20 C21 C22 -177.8(3) . . . . ?
C19 C20 C21 C25 1.7(4) . . . . ?
C25 C21 C22 C23 -0.6(3) . . . . ?
C20 C21 C22 C23 178.9(2) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 N2 0.0(4) . . . . ?
C22 C21 C25 N2 -1.2(3) . . . . ?
C20 C21 C25 N2 179.3(2) . . . . ?
C22 C21 C25 C26 176.6(2) . . . . ?
C20 C21 C25 C26 -2.8(3) . . . . ?
C17 C18 C26 N1 1.4(3) . . . . ?
C19 C18 C26 N1 180.0(2) . . . . ?
C17 C18 C26 C25 -177.1(2) . . . . ?
C19 C18 C26 C25 1.5(3) . . . . ?
N2 C25 C26 N1 0.6(3) . . . . ?
C21 C25 C26 N1 -177.32(19) . . . . ?
N2 C25 C26 C18 179.14(19) . . . . ?
C21 C25 C26 C18 1.2(3) . . . . ?
N3 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
C28 C29 C30 C31 -2.0(4) . . . . ?
C28 C29 C30 C38 176.8(3) . . . . ?
C29 C30 C31 N3 1.2(4) . . . . ?
C38 C30 C31 N3 -177.6(2) . . . . ?
C29 C30 C31 C32 179.2(2) . . . . ?
C38 C30 C31 C32 0.4(4) . . . . ?
N3 C31 C32 N4 -1.2(3) . . . . ?
C30 C31 C32 N4 -179.3(2) . . . . ?
N3 C31 C32 C33 176.6(2) . . . . ?
C30 C31 C32 C33 -1.4(3) . . . . ?
N4 C32 C33 C34 0.8(4) . . . . ?
C31 C32 C33 C34 -177.0(2) . . . . ?
N4 C32 C33 C37 178.9(2) . . . . ?
C31 C32 C33 C37 1.1(4) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C37 C33 C34 C35 -177.2(3) . . . . ?
C33 C34 C35 C36 -1.6(5) . . . . ?
C34 C35 C36 N4 0.9(5) . . . . ?
C34 C33 C37 C38 178.2(3) . . . . ?
C32 C33 C37 C38 0.2(5) . . . . ?
C33 C37 C38 C30 -1.2(5) . . . . ?
C29 C30 C38 C37 -177.8(3) . . . . ?
C31 C30 C38 C37 0.9(5) . . . . ?
C16 C15 N1 C26 1.5(4) . . . . ?
C16 C15 N1 Cd1 -175.5(2) . . . . ?
C18 C26 N1 C15 -2.3(3) . . . . ?
C25 C26 N1 C15 176.2(2) . . . . ?
C18 C26 N1 Cd1 174.90(16) . . . . ?
C25 C26 N1 Cd1 -6.6(2) . . . . ?
C23 C24 N2 C25 -1.7(3) . . . . ?
C23 C24 N2 Cd1 176.80(17) . . . . ?
C21 C25 N2 C24 2.3(3) . . . . ?
C26 C25 N2 C24 -175.52(19) . . . . ?
C21 C25 N2 Cd1 -176.32(15) . . . . ?
C26 C25 N2 Cd1 5.8(2) . . . . ?
C28 C27 N3 C31 -1.4(4) . . . . ?
C28 C27 N3 Cd1 177.0(2) . . . . ?
C30 C31 N3 C27 0.4(3) . . . . ?
C32 C31 N3 C27 -177.6(2) . . . . ?
C30 C31 N3 Cd1 -178.04(17) . . . . ?
C32 C31 N3 Cd1 4.0(3) . . . . ?
C35 C36 N4 C32 0.6(4) . . . . ?
C35 C36 N4 Cd1 178.9(2) . . . . ?
C33 C32 N4 C36 -1.5(3) . . . . ?
C31 C32 N4 C36 176.3(2) . . . . ?
C33 C32 N4 Cd1 -179.91(18) . . . . ?
C31 C32 N4 Cd1 -2.1(3) . . . . ?
C5 C6 N5 O6 177.0(3) . . . . ?
C7 C6 N5 O6 -3.4(4) . . . . ?
C5 C6 N5 O5 -2.6(4) . . . . ?
C7 C6 N5 O5 177.0(3) . . . . ?
C5 C4 N6 O8 177.4(2) . . . . ?
C3 C4 N6 O8 -3.1(3) . . . . ?
C5 C4 N6 O7 -3.4(3) . . . . ?
C3 C4 N6 O7 176.1(2) . . . . ?
C12 C11 N7 O12 174.2(3) . . . . ?
C10 C11 N7 O12 -6.1(4) . . . . ?
C12 C11 N7 O11 -8.9(4) . . . . ?
C10 C11 N7 O11 170.9(2) . . . . ?
C12 C13 N8 O10 -11.2(4) . . . . ?
C14 C13 N8 O10 169.4(3) . . . . ?
C12 C13 N8 O9 166.6(3) . . . . ?
C14 C13 N8 O9 -12.8(4) . . . . ?
O2 C1 O1 Cd1 -3.0(2) . . . . ?
C2 C1 O1 Cd1 177.63(17) . . . . ?
O1 C1 O2 Cd1 3.2(3) . . . . ?
C2 C1 O2 Cd1 -177.38(15) . . . . ?
O4 C8 O3 Cd1 7.6(3) . . . . ?
C9 C8 O3 Cd1 -172.20(16) . . . . ?
O13 C41 N9 C40 -10.7(11) . . . . ?
O13 C41 N9 C39 178.1(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O1 0.87(2) 1.99(4) 2.794(4) 153(6) .
O1W H2W O4 0.84(2) 2.37(3) 3.178(5) 160(7) .
C24 H24 O2 0.93 2.42 3.064(3) 126 .
C27 H27 O4 0.93 2.23 2.997(4) 139 .
C39 H39A O6 0.96 2.58 3.372(7) 140 .
C19 H19 O7 0.93 2.55 3.384(3) 149 1_656
C20 H20 O1W 0.93 2.53 3.404(5) 157 1_655
C24 H24 O3 0.93 2.60 3.300(3) 133 2_556
C28 H28 O8 0.93 2.46 3.279(4) 147 1_556
C37 H37 O1 0.93 2.59 3.390(3) 144 2_567

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.060

