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

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_Complex1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C74 H88 Cd2 N12 O10'
_chemical_formula_sum            'C74 H88 Cd2 N12 O10'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1530.34

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           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_int_tables_number      1
_chemical_absolute_configuration rmad

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.5561(17)
_cell_length_b                   8.6560(18)
_cell_length_c                   24.424(5)
_cell_angle_alpha                93.654(3)
_cell_angle_beta                 95.997(3)
_cell_angle_gamma                91.067(4)
_cell_volume                     1794.7(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      25.50
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8474
_exptl_absorpt_correction_T_max  0.9134
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9459
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7767
_reflns_number_gt                6347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1e'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0639P)²+3.3096P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_number_reflns         7767
_refine_ls_number_parameters     883
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.044
_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 0.41127(7) -0.88310(7) 0.39291(3) 0.0399(3) Uani 1 1 d . . .
Cd2 Cd 1.36348(7) 0.29314(7) 0.89204(3) 0.0411(3) Uani 1 1 d . . .
O1 O -1.4326(19) -0.872(2) -0.0934(8) 0.117(8) Uani 1 1 d . . .
O2 O -1.4817(15) -0.7160(14) -0.0228(5) 0.050(3) Uani 1 1 d . . .
O3 O 0.2494(15) -0.8539(17) 0.3110(5) 0.061(4) Uani 1 1 d . . .
O4 O 0.185(2) -0.738(2) 0.3849(8) 0.105(6) Uani 1 1 d . . .
O5 O 1.336(2) 0.4291(16) 0.8081(6) 0.078(5) Uani 1 1 d . . .
O6 O 1.5169(16) 0.498(2) 0.8763(7) 0.109(7) Uani 1 1 d . . .
O7 O 1.268(2) 1.886(2) 0.4068(6) 0.090(5) Uani 1 1 d D . .
O8 O 1.4409(16) 1.9792(15) 0.4720(4) 0.044(3) Uani 1 1 d . . .
N1 N -0.7379(15) -0.8785(17) 0.1158(5) 0.037(3) Uani 1 1 d . . .
N2 N -0.484(2) -0.6884(19) 0.1718(7) 0.052(4) Uani 1 1 d . . .
N3 N 0.5598(19) -0.680(2) 0.4328(5) 0.053(4) Uani 1 1 d D . .
N4 N 0.8702(18) -0.3307(18) 0.5822(6) 0.045(4) Uani 1 1 d . . .
N5 N 0.9163(17) -0.270(2) 0.7001(7) 0.054(4) Uani 1 1 d . . .
N6 N 1.2100(13) 0.0891(14) 0.8485(5) 0.027(3) Uani 1 1 d . . .
N7 N 1.5016(14) 1.0967(14) 0.6736(5) 0.029(3) Uani 1 1 d . . .
N8 N 1.3049(16) 1.3240(17) 0.6230(6) 0.042(3) Uani 1 1 d . . .
N9 N 1.1740(17) 0.4255(18) 0.9307(6) 0.042(3) Uani 1 1 d . . .
N10 N 0.8982(19) 0.6948(17) 1.0805(6) 0.049(4) Uani 1 1 d D . .
N11 N 0.8887(19) 0.7239(17) 1.1973(6) 0.050(4) Uani 1 1 d . . .
N12 N 0.5998(16) 0.9915(15) 1.3470(5) 0.033(3) Uani 1 1 d . . .
C1 C -1.398(2) -0.824(2) -0.0453(10) 0.066(7) Uani 1 1 d D . .
C2 C -1.2482(17) -0.8604(18) -0.0109(6) 0.030(3) Uani 1 1 d D . .
C3 C -1.134(2) -0.962(3) -0.0404(8) 0.065(6) Uani 1 1 d D . .
H3 H -1.1559 -1.0004 -0.0778 0.079 Uiso 1 1 calc R . .
C4 C -0.990(2) -0.9956(19) -0.0077(7) 0.050(5) Uani 1 1 d D . .
H4A H -0.9192 -1.0606 -0.0251 0.060 Uiso 1 1 calc R . .
C5 C -0.948(2) -0.947(2) 0.0423(7) 0.044(4) Uani 1 1 d . . .
C6 C -1.058(2) -0.847(2) 0.0656(8) 0.056(5) Uani 1 1 d . . .
H6A H -1.0247 -0.8010 0.1012 0.067 Uiso 1 1 calc R . .
C7 C -1.201(2) -0.810(2) 0.0446(7) 0.048(4) Uani 1 1 d . . .
H7A H -1.2692 -0.7523 0.0660 0.058 Uiso 1 1 calc R . .
C8 C -0.805(2) -0.998(3) 0.0729(8) 0.076(7) Uani 1 1 d . . .
H8A H -0.7263 -1.0224 0.0469 0.091 Uiso 1 1 calc R . .
H8B H -0.8288 -1.0943 0.0907 0.091 Uiso 1 1 calc R . .
C9 C -0.672(2) -0.753(3) 0.0916(7) 0.061(6) Uani 1 1 d . . .
H9A H -0.7528 -0.7080 0.0656 0.074 Uiso 1 1 calc R . .
H9B H -0.5847 -0.7884 0.0709 0.074 Uiso 1 1 calc R . .
C10 C -0.6118(14) -0.6314(16) 0.1372(6) 0.040(4) Uani 1 1 d . . .
H10A H -0.6994 -0.6125 0.1607 0.048 Uiso 1 1 calc R . .
C11 C -0.567(2) -0.479(3) 0.1175(8) 0.116(7) Uani 1 1 d . . .
H11A H -0.5335 -0.4064 0.1492 0.174 Uiso 1 1 calc R . .
H11B H -0.6582 -0.4370 0.0959 0.174 Uiso 1 1 calc R . .
H11C H -0.4811 -0.4919 0.0943 0.174 Uiso 1 1 calc R . .
C12 C -0.540(2) -0.837(2) 0.1941(8) 0.055(5) Uani 1 1 d . . .
H12A H -0.4513 -0.8795 0.2173 0.066 Uiso 1 1 calc R . .
H12B H -0.6240 -0.8126 0.2179 0.066 Uiso 1 1 calc R . .
C13 C -0.601(3) -0.957(3) 0.1500(8) 0.144(13) Uani 1 1 d . . .
H13A H -0.6393 -1.0507 0.1663 0.172 Uiso 1 1 calc R . .
H13B H -0.5173 -0.9877 0.1265 0.172 Uiso 1 1 calc R . .
C14 C -0.417(2) -0.5907(15) 0.2156(7) 0.045(4) Uani 1 1 d . . .
H14A H -0.4949 -0.5758 0.2425 0.054 Uiso 1 1 calc R . .
H14B H -0.3966 -0.4885 0.2014 0.054 Uiso 1 1 calc R . .
C15 C -0.2626(17) -0.6415(18) 0.2470(8) 0.037(4) Uani 1 1 d . . .
C16 C -0.1645(18) -0.7281(19) 0.2180(7) 0.036(4) Uani 1 1 d . . .
H16A H -0.1864 -0.7575 0.1797 0.043 Uiso 1 1 calc R . .
C17 C -0.0235(16) -0.7710(17) 0.2510(6) 0.028(3) Uani 1 1 d . . .
H17A H 0.0507 -0.8341 0.2344 0.034 Uiso 1 1 calc R . .
C18 C 0.0049(19) -0.722(2) 0.3058(7) 0.042(4) Uani 1 1 d . . .
C19 C -0.0842(18) -0.6372(19) 0.3305(8) 0.049(5) Uani 1 1 d . . .
H19A H -0.0556 -0.6055 0.3683 0.059 Uiso 1 1 calc R . .
C20 C -0.2245(17) -0.588(2) 0.3044(6) 0.038(4) Uani 1 1 d . . .
H20A H -0.2921 -0.5220 0.3231 0.045 Uiso 1 1 calc R . .
C21 C 0.1599(18) -0.7812(19) 0.3340(7) 0.037(4) Uani 1 1 d . . .
C22 C 0.548(2) -0.530(2) 0.4230(7) 0.044(4) Uani 1 1 d . . .
H22A H 0.4793 -0.5053 0.3918 0.053 Uiso 1 1 calc R . .
C23 C 0.625(2) -0.407(2) 0.4536(7) 0.047(5) Uani 1 1 d . . .
H23A H 0.6064 -0.3038 0.4437 0.057 Uiso 1 1 calc R . .
C24 C 0.7299(18) -0.433(2) 0.4983(6) 0.046(5) Uani 1 1 d . . .
C25 C 0.7532(19) -0.578(2) 0.5057(8) 0.044(4) Uani 1 1 d . . .
H25A H 0.8306 -0.6029 0.5343 0.052 Uiso 1 1 calc R . .
C26 C 0.6715(17) -0.6984(16) 0.4740(6) 0.027(3) Uani 1 1 d D . .
H26 H 0.6970 -0.8012 0.4824 0.032 Uiso 1 1 calc R . .
C27 C 0.8113(18) -0.300(2) 0.5271(8) 0.050(5) Uani 1 1 d . . .
H27A H 0.8998 -0.2693 0.5068 0.060 Uiso 1 1 calc R . .
H27B H 0.7386 -0.2124 0.5283 0.060 Uiso 1 1 calc R . .
C28 C 0.7362(17) -0.3415(18) 0.6180(6) 0.045(5) Uani 1 1 d . . .
H28A H 0.6577 -0.4208 0.6011 0.054 Uiso 1 1 calc R . .
H28B H 0.6836 -0.2408 0.6205 0.054 Uiso 1 1 calc R . .
C29 C 0.804(3) -0.388(3) 0.6793(10) 0.075(7) Uani 1 1 d . . .
H29A H 0.7180 -0.3923 0.7034 0.090 Uiso 1 1 calc R . .
H29B H 0.8538 -0.4899 0.6775 0.090 Uiso 1 1 calc R . .
C30 C 1.041(2) -0.251(2) 0.6665(8) 0.067(6) Uani 1 1 d . . .
H30A H 1.0985 -0.3487 0.6632 0.080 Uiso 1 1 calc R . .
H30B H 1.1160 -0.1693 0.6842 0.080 Uiso 1 1 calc R . .
C31 C 0.9790(17) -0.2069(19) 0.6108(6) 0.032(3) Uani 1 1 d . . .
H31A H 1.0675 -0.1900 0.5886 0.039 Uiso 1 1 calc R . .
H31B H 0.9222 -0.1087 0.6141 0.039 Uiso 1 1 calc R . .
C32 C 0.974(2) -0.2987(19) 0.7562(7) 0.050(5) Uani 1 1 d . . .
H32A H 1.0493 -0.3840 0.7549 0.060 Uiso 1 1 calc R . .
H32B H 0.8841 -0.3362 0.7747 0.060 Uiso 1 1 calc R . .
C33 C 1.055(2) -0.1628(16) 0.7929(7) 0.042(4) Uani 1 1 d . . .
C34 C 1.160(2) -0.179(2) 0.8399(7) 0.036(4) Uani 1 1 d . . .
H34A H 1.1743 -0.2780 0.8538 0.044 Uiso 1 1 calc R . .
C35 C 1.244(2) -0.051(2) 0.8667(7) 0.044(4) Uani 1 1 d . . .
H35A H 1.3224 -0.0627 0.8966 0.053 Uiso 1 1 calc R . .
C36 C 1.112(2) 0.116(3) 0.8018(7) 0.050(5) Uani 1 1 d . . .
H36A H 1.1022 0.2175 0.7897 0.060 Uiso 1 1 calc R . .
C37 C 1.030(2) -0.004(2) 0.7732(7) 0.047(4) Uani 1 1 d . . .
H37A H 0.9591 0.0121 0.7417 0.056 Uiso 1 1 calc R . .
C38 C 1.4458(17) 0.5288(16) 0.8311(6) 0.035(3) Uani 1 1 d D . .
C39 C 1.5021(16) 0.6579(18) 0.7992(6) 0.032(3) Uani 1 1 d D . .
C40 C 1.4377(17) 0.6689(18) 0.7453(7) 0.034(3) Uani 1 1 d . . .
H40A H 1.3707 0.5880 0.7274 0.040 Uiso 1 1 calc R . .
C41 C 1.4708(18) 0.7993(16) 0.7168(6) 0.031(3) Uani 1 1 d . . .
H41A H 1.4258 0.8082 0.6799 0.037 Uiso 1 1 calc R . .
C42 C 1.5695(18) 0.9136(18) 0.7431(8) 0.040(4) Uani 1 1 d . . .
C43 C 1.6225(18) 0.890(2) 0.7998(7) 0.053(5) Uani 1 1 d D . .
H43A H 1.6869 0.9702 0.8192 0.064 Uiso 1 1 calc R . .
C44 C 1.5943(18) 0.7775(19) 0.8261(7) 0.035(3) Uani 1 1 d D . .
H44A H 1.6347 0.7735 0.8637 0.042 Uiso 1 1 calc R . .
C45 C 1.617(3) 1.043(2) 0.7134(9) 0.060(5) Uani 1 1 d . . .
H45A H 1.6506 1.1300 0.7406 0.072 Uiso 1 1 calc R . .
H45B H 1.7099 1.0125 0.6946 0.072 Uiso 1 1 calc R . .
C46 C 1.565(2) 1.219(2) 0.6348(8) 0.053(5) Uani 1 1 d . . .
H46A H 1.5984 1.3160 0.6578 0.063 Uiso 1 1 calc R . .
C47 C 1.707(3) 1.154(2) 0.6101(7) 0.105(7) Uani 1 1 d . . .
H47A H 1.7588 1.2350 0.5920 0.158 Uiso 1 1 calc R . .
H47B H 1.6728 1.0682 0.5830 0.158 Uiso 1 1 calc R . .
H47C H 1.7800 1.1156 0.6395 0.158 Uiso 1 1 calc R . .
C48 C 1.4359(19) 1.256(2) 0.5923(9) 0.067(6) Uani 1 1 d . . .
H48A H 1.3977 1.1613 0.5697 0.080 Uiso 1 1 calc R . .
H48B H 1.4736 1.3319 0.5676 0.080 Uiso 1 1 calc R . .
C49 C 1.243(2) 1.219(2) 0.6548(8) 0.054(5) Uani 1 1 d . . .
H49A H 1.1986 1.1275 0.6314 0.065 Uiso 1 1 calc R . .
H49B H 1.1572 1.2660 0.6740 0.065 Uiso 1 1 calc R . .
C50 C 1.374(2) 1.1703(19) 0.6966(6) 0.045(4) Uani 1 1 d . . .
H50A H 1.4149 1.2634 0.7196 0.054 Uiso 1 1 calc R . .
H50B H 1.3285 1.0988 0.7212 0.054 Uiso 1 1 calc R . .
C51 C 1.178(2) 1.364(2) 0.5792(7) 0.041(4) Uani 1 1 d . . .
H51A H 1.0821 1.3911 0.5965 0.049 Uiso 1 1 calc R . .
H51B H 1.1531 1.2727 0.5530 0.049 Uiso 1 1 calc R . .
C52 C 1.232(2) 1.503(2) 0.5472(7) 0.050(5) Uani 1 1 d . . .
C53 C 1.156(2) 1.5023(19) 0.4943(7) 0.049(4) Uani 1 1 d D . .
H53A H 1.0858 1.4230 0.4773 0.059 Uiso 1 1 calc R . .
C54 C 1.205(2) 1.654(2) 0.4658(8) 0.071(7) Uani 1 1 d D . .
H54A H 1.1567 1.6672 0.4297 0.085 Uiso 1 1 calc R . .
C55 C 1.3079(17) 1.763(2) 0.4879(8) 0.040(4) Uani 1 1 d . . .
C56 C 1.3690(18) 1.745(2) 0.5412(7) 0.042(4) Uani 1 1 d . . .
H56 H 1.4418 1.8220 0.5585 0.051 Uiso 1 1 calc R . .
C57 C 1.331(2) 1.623(2) 0.5711(7) 0.056(5) Uani 1 1 d . . .
H57A H 1.3732 1.6205 0.6086 0.068 Uiso 1 1 calc R . .
C58 C 1.337(2) 1.899(3) 0.4555(7) 0.080(7) Uani 1 1 d D . .
C59 C 1.219(2) 0.5249(19) 0.9782(8) 0.046(4) Uani 1 1 d . . .
H59A H 1.3275 0.5466 0.9884 0.055 Uiso 1 1 calc R . .
C60 C 1.114(2) 0.591(2) 1.0100(6) 0.050(5) Uani 1 1 d . . .
H60A H 1.1470 0.6526 1.0428 0.060 Uiso 1 1 calc R . .
C61 C 0.950(2) 0.562(2) 0.9918(9) 0.054(6) Uani 1 1 d . . .
C62 C 0.906(2) 0.477(2) 0.9452(9) 0.069(6) Uani 1 1 d . . .
H62 H 0.7973 0.4689 0.9325 0.083 Uiso 1 1 calc R . .
C63 C 1.016(2) 0.399(2) 0.9134(7) 0.048(4) Uani 1 1 d . . .
H63A H 0.9815 0.3312 0.8821 0.057 Uiso 1 1 calc R . .
C64 C 0.840(2) 0.646(2) 1.0293(6) 0.050(5) Uani 1 1 d D . .
H64A H 0.7983 0.7363 1.0104 0.060 Uiso 1 1 calc R . .
H64B H 0.7497 0.5745 1.0321 0.060 Uiso 1 1 calc R . .
C65 C 0.9198(19) 0.5606(18) 1.1172(7) 0.044(4) Uani 1 1 d . . .
H65A H 0.9861 0.4812 1.1008 0.053 Uiso 1 1 calc R . .
H65B H 0.8168 0.5121 1.1220 0.053 Uiso 1 1 calc R . .
C66 C 1.000(3) 0.628(2) 1.1724(8) 0.057(5) Uani 1 1 d . . .
H66A H 1.0321 0.5441 1.1964 0.069 Uiso 1 1 calc R . .
H66B H 1.0943 0.6903 1.1667 0.069 Uiso 1 1 calc R . .
C67 C 0.859(3) 0.852(2) 1.1663(8) 0.078(7) Uani 1 1 d . . .
H67A H 0.9576 0.9127 1.1660 0.093 Uiso 1 1 calc R . .
H67B H 0.7836 0.9188 1.1843 0.093 Uiso 1 1 calc R . .
C68 C 0.7910(18) 0.8090(17) 1.1067(6) 0.034(3) Uani 1 1 d . . .
H68A H 0.6844 0.7620 1.1061 0.040 Uiso 1 1 calc R . .
H68B H 0.7827 0.9032 1.0857 0.040 Uiso 1 1 calc R . .
C69 C 0.957(2) 0.774(2) 1.2593(7) 0.048(4) Uani 1 1 d . . .
H69A H 1.0018 0.6835 1.2777 0.058 Uiso 1 1 calc R . .
H69B H 1.0419 0.8539 1.2597 0.058 Uiso 1 1 calc R . .
C70 C 0.823(2) 0.8382(17) 1.2891(6) 0.037(4) Uani 1 1 d . . .
C71 C 0.8693(19) 0.9303(17) 1.3385(5) 0.036(4) Uani 1 1 d . . .
H71A H 0.9760 0.9449 1.3534 0.044 Uiso 1 1 calc R . .
C72 C 0.754(2) 0.9926(19) 1.3615(6) 0.044(4) Uani 1 1 d . . .
H72A H 0.7857 1.0504 1.3953 0.053 Uiso 1 1 calc R . .
C73 C 0.562(2) 0.909(2) 1.3031(6) 0.040(4) Uani 1 1 d . . .
H73A H 0.4539 0.9012 1.2891 0.048 Uiso 1 1 calc R . .
C74 C 0.670(2) 0.8288(18) 1.2741(9) 0.058(5) Uani 1 1 d . . .
H74A H 0.6320 0.7647 1.2423 0.069 Uiso 1 1 calc R . .
O1W O 0.4851(13) 0.7926(12) 0.9633(4) 0.080(3) Uani 1 1 d . . .
O2W O 0.7606(12) 0.3131(16) 0.8180(5) 0.104(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.257(17) . ?
Cd1 N12 2.308(12) 1_534 ?
Cd1 O4 2.323(16) . ?
Cd1 O8 2.329(11) 1_425 ?
Cd1 O3 2.341(11) . ?
Cd1 O7 2.386(16) 1_425 ?
Cd1 C58 2.61(2) 1_425 ?
Cd1 C21 2.657(15) . ?
Cd2 N9 2.254(15) . ?
Cd2 O6 2.265(16) . ?
Cd2 O1 2.287(14) 1_866 ?
Cd2 N6 2.314(13) . ?
Cd2 O2 2.353(13) 1_866 ?
Cd2 O5 2.422(14) . ?
Cd2 C1 2.673(17) 1_866 ?
Cd2 C38 2.724(12) . ?
O1 C1 1.23(3) . ?
O1 Cd2 2.287(14) 1_244 ?
O2 C1 1.31(2) . ?
O2 Cd2 2.353(13) 1_244 ?
O3 C21 1.17(2) . ?
O4 C21 1.27(2) . ?
O5 C38 1.32(2) . ?
O6 C38 1.249(17) . ?
O7 C58 1.268(17) . ?
O7 Cd1 2.386(16) 1_685 ?
O8 C58 1.14(3) . ?
O8 Cd1 2.329(11) 1_685 ?
N1 C9 1.41(2) . ?
N1 C8 1.49(3) . ?
N1 C13 1.56(3) . ?
N2 C14 1.39(2) . ?
N2 C10 1.42(2) . ?
N2 C12 1.51(2) . ?
N3 C26 1.334(16) . ?
N3 C22 1.34(2) . ?
N4 C27 1.43(2) . ?
N4 C31 1.49(2) . ?
N4 C28 1.52(2) . ?
N5 C29 1.42(3) . ?
N5 C30 1.43(3) . ?
N5 C32 1.45(2) . ?
N6 C35 1.34(2) . ?
N6 C36 1.38(2) . ?
N7 C45 1.42(2) . ?
N7 C50 1.425(19) . ?
N7 C46 1.59(2) . ?
N8 C49 1.37(2) . ?
N8 C51 1.50(2) . ?
N8 C48 1.519(19) . ?
N9 C63 1.39(2) . ?
N9 C59 1.42(2) . ?
N10 C64 1.337(16) . ?
N10 C65 1.51(2) . ?
N10 C68 1.519(19) . ?
N11 C67 1.40(2) . ?
N11 C66 1.43(2) . ?
N11 C69 1.60(2) . ?
N12 C73 1.26(2) . ?
N12 C72 1.33(2) . ?
N12 Cd1 2.308(12) 1_576 ?
C1 C2 1.510(17) . ?
C1 Cd2 2.673(17) 1_244 ?
C2 C7 1.41(2) . ?
C2 C3 1.54(3) . ?
C3 C4 1.436(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.28(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.43(3) . ?
C5 C8 1.46(2) . ?
C6 C7 1.33(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.52(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.49(2) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.50(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.54(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.36(2) . ?
C15 C20 1.45(2) . ?
C16 C17 1.45(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.37(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.24(2) . ?
C18 C21 1.54(2) . ?
C19 C20 1.387(19) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C22 C23 1.38(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.37(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.29(2) . ?
C24 C27 1.44(2) . ?
C25 C26 1.39(2) . ?
C25 H25A 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.63(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.48(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.54(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.40(2) . ?
C33 C37 1.50(2) . ?
C34 C35 1.40(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.35(3) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.503(15) . ?
C39 C44 1.38(2) . ?
C39 C40 1.38(2) . ?
C40 C41 1.40(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.37(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.44(2) . ?
C42 C45 1.45(3) . ?
C43 C44 1.233(16) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C48 1.49(3) . ?
C46 C47 1.51(2) . ?
C46 H46A 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.52(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.56(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.38(2) . ?
C52 C57 1.39(3) . ?
C53 C54 1.593(16) . ?
C53 H53A 0.9500 . ?
C54 C55 1.33(3) . ?
C54 H54A 0.9500 . ?
C55 C56 1.37(2) . ?
C55 C58 1.49(3) . ?
C56 C57 1.38(3) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9500 . ?
C58 Cd1 2.61(2) 1_685 ?
C59 C60 1.36(2) . ?
C59 H59A 0.9500 . ?
C60 C61 1.43(3) . ?
C60 H60A 0.9500 . ?
C61 C62 1.33(3) . ?
C61 C64 1.54(2) . ?
C62 C63 1.43(2) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.52(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.53(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.52(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C74 1.32(3) . ?
C70 C71 1.419(19) . ?
C71 C72 1.30(2) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.39(2) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N12 98.8(6) . 1_534 ?
N3 Cd1 O4 92.7(7) . . ?
N12 Cd1 O4 146.2(6) 1_534 . ?
N3 Cd1 O8 93.2(5) . 1_425 ?
N12 Cd1 O8 97.2(4) 1_534 1_425 ?
O4 Cd1 O8 113.8(6) . 1_425 ?
N3 Cd1 O3 119.6(5) . . ?
N12 Cd1 O3 92.6(5) 1_534 . ?
O4 Cd1 O3 54.5(5) . . ?
O8 Cd1 O3 143.8(5) 1_425 . ?
N3 Cd1 O7 146.4(5) . 1_425 ?
N12 Cd1 O7 95.0(6) 1_534 1_425 ?
O4 Cd1 O7 92.5(7) . 1_425 ?
O8 Cd1 O7 54.6(5) 1_425 1_425 ?
O3 Cd1 O7 90.0(5) . 1_425 ?
N3 Cd1 C58 118.0(6) . 1_425 ?
N12 Cd1 C58 99.7(5) 1_534 1_425 ?
O4 Cd1 C58 102.6(7) . 1_425 ?
O8 Cd1 C58 25.9(5) 1_425 1_425 ?
O3 Cd1 C58 118.0(6) . 1_425 ?
O7 Cd1 C58 28.9(5) 1_425 1_425 ?
N3 Cd1 C21 109.7(5) . . ?
N12 Cd1 C21 118.5(5) 1_534 . ?
O4 Cd1 C21 28.6(6) . . ?
O8 Cd1 C21 132.4(5) 1_425 . ?
O3 Cd1 C21 26.0(5) . . ?
O7 Cd1 C21 89.8(5) 1_425 . ?
C58 Cd1 C21 111.7(6) 1_425 . ?
N9 Cd2 O6 97.9(7) . . ?
N9 Cd2 O1 145.7(6) . 1_866 ?
O6 Cd2 O1 95.1(7) . 1_866 ?
N9 Cd2 N6 98.7(5) . . ?
O6 Cd2 N6 143.2(6) . . ?
O1 Cd2 N6 89.4(5) 1_866 . ?
N9 Cd2 O2 92.5(5) . 1_866 ?
O6 Cd2 O2 86.9(5) . 1_866 ?
O1 Cd2 O2 56.6(5) 1_866 1_866 ?
N6 Cd2 O2 124.8(4) . 1_866 ?
N9 Cd2 O5 94.3(5) . . ?
O6 Cd2 O5 55.9(6) . . ?
O1 Cd2 O5 119.1(7) 1_866 . ?
N6 Cd2 O5 90.3(5) . . ?
O2 Cd2 O5 142.7(5) 1_866 . ?
N9 Cd2 C1 120.8(7) . 1_866 ?
O6 Cd2 C1 90.8(6) . 1_866 ?
O1 Cd2 C1 27.2(6) 1_866 1_866 ?
N6 Cd2 C1 108.2(6) . 1_866 ?
O2 Cd2 C1 29.4(6) 1_866 1_866 ?
O5 Cd2 C1 135.7(7) . 1_866 ?
N9 Cd2 C38 94.6(5) . . ?
O6 Cd2 C38 27.0(4) . . ?
O1 Cd2 C38 110.6(7) 1_866 . ?
N6 Cd2 C38 118.7(4) . . ?
O2 Cd2 C38 113.9(4) 1_866 . ?
O5 Cd2 C38 29.0(5) . . ?
C1 Cd2 C38 114.9(5) 1_866 . ?
C1 O1 Cd2 94.2(11) . 1_244 ?
C1 O2 Cd2 88.9(11) . 1_244 ?
C21 O3 Cd1 92.3(10) . . ?
C21 O4 Cd1 90.5(11) . . ?
C38 O5 Cd2 88.3(9) . . ?
C38 O6 Cd2 97.4(11) . . ?
C58 O7 Cd1 85.6(14) . 1_685 ?
C58 O8 Cd1 91.1(12) . 1_685 ?
C9 N1 C8 110.9(14) . . ?
C9 N1 C13 107.3(13) . . ?
C8 N1 C13 106.0(15) . . ?
C14 N2 C10 117.7(15) . . ?
C14 N2 C12 108.8(14) . . ?
C10 N2 C12 108.0(14) . . ?
C26 N3 C22 110.3(15) . . ?
C26 N3 Cd1 121.1(13) . . ?
C22 N3 Cd1 128.5(11) . . ?
C27 N4 C31 114.0(13) . . ?
C27 N4 C28 110.4(14) . . ?
C31 N4 C28 105.1(11) . . ?
C29 N5 C30 114.3(18) . . ?
C29 N5 C32 108.9(17) . . ?
C30 N5 C32 112.0(15) . . ?
C35 N6 C36 125.3(16) . . ?
C35 N6 Cd2 115.3(11) . . ?
C36 N6 Cd2 118.5(12) . . ?
C45 N7 C50 114.0(14) . . ?
C45 N7 C46 114.8(14) . . ?
C50 N7 C46 104.7(11) . . ?
C49 N8 C51 108.0(14) . . ?
C49 N8 C48 112.0(14) . . ?
C51 N8 C48 105.7(13) . . ?
C63 N9 C59 119.4(15) . . ?
C63 N9 Cd2 122.1(11) . . ?
C59 N9 Cd2 118.1(12) . . ?
C64 N10 C65 111.0(14) . . ?
C64 N10 C68 111.9(15) . . ?
C65 N10 C68 107.7(12) . . ?
C67 N11 C66 109.4(14) . . ?
C67 N11 C69 111.8(16) . . ?
C66 N11 C69 108.8(15) . . ?
C73 N12 C72 111.8(14) . . ?
C73 N12 Cd1 120.8(12) . 1_576 ?
C72 N12 Cd1 127.4(11) . 1_576 ?
O1 C1 O2 120.2(16) . . ?
O1 C1 C2 124.3(19) . . ?
O2 C1 C2 114.7(19) . . ?
O1 C1 Cd2 58.6(9) . 1_244 ?
O2 C1 Cd2 61.7(9) . 1_244 ?
C2 C1 Cd2 168.9(14) . 1_244 ?
C7 C2 C1 127.4(17) . . ?
C7 C2 C3 116.9(14) . . ?
C1 C2 C3 115.7(15) . . ?
C4 C3 C2 115.5(16) . . ?
C4 C3 H3 122.3 . . ?
C2 C3 H3 122.3 . . ?
C5 C4 C3 126.9(18) . . ?
C5 C4 H4A 116.6 . . ?
C3 C4 H4A 116.6 . . ?
C4 C5 C6 113.8(17) . . ?
C4 C5 C8 122.1(19) . . ?
C6 C5 C8 124.0(17) . . ?
C7 C6 C5 129.4(19) . . ?
C7 C6 H6A 115.3 . . ?
C5 C6 H6A 115.3 . . ?
C6 C7 C2 117.1(18) . . ?
C6 C7 H7A 121.4 . . ?
C2 C7 H7A 121.4 . . ?
C5 C8 N1 112.0(16) . . ?
C5 C8 H8A 109.2 . . ?
N1 C8 H8A 109.2 . . ?
C5 C8 H8B 109.2 . . ?
N1 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C10 108.6(13) . . ?
N1 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N2 C10 C11 110.2(13) . . ?
N2 C10 C9 110.9(13) . . ?
C11 C10 C9 114.7(13) . . ?
N2 C10 H10A 106.9 . . ?
C11 C10 H10A 106.9 . . ?
C9 C10 H10A 106.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N2 113.5(15) . . ?
C13 C12 H12A 108.9 . . ?
N2 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
N2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 N1 104.7(19) . . ?
C12 C13 H13A 110.8 . . ?
N1 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
N1 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
N2 C14 C15 117.6(15) . . ?
N2 C14 H14A 107.9 . . ?
C15 C14 H14A 107.9 . . ?
N2 C14 H14B 107.9 . . ?
C15 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C16 C15 C20 123.3(15) . . ?
C16 C15 C14 117.4(16) . . ?
C20 C15 C14 119.2(14) . . ?
C15 C16 C17 113.4(15) . . ?
C15 C16 H16A 123.3 . . ?
C17 C16 H16A 123.3 . . ?
C18 C17 C16 121.2(14) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C19 C18 C17 123.8(17) . . ?
C19 C18 C21 122.7(17) . . ?
C17 C18 C21 113.4(14) . . ?
C18 C19 C20 121.5(18) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C19 C20 C15 116.7(14) . . ?
C19 C20 H20A 121.7 . . ?
C15 C20 H20A 121.7 . . ?
O3 C21 O4 122.4(15) . . ?
O3 C21 C18 124.0(15) . . ?
O4 C21 C18 113.6(16) . . ?
O3 C21 Cd1 61.7(9) . . ?
O4 C21 Cd1 61.0(9) . . ?
C18 C21 Cd1 173.6(12) . . ?
N3 C22 C23 126.6(16) . . ?
N3 C22 H22A 116.7 . . ?
C23 C22 H22A 116.7 . . ?
C24 C23 C22 120.1(17) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 114.2(18) . . ?
C25 C24 C27 128.1(17) . . ?
C23 C24 C27 117.2(18) . . ?
C24 C25 C26 123.8(16) . . ?
C24 C25 H25A 118.1 . . ?
C26 C25 H25A 118.1 . . ?
N3 C26 C25 124.6(14) . . ?
N3 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
N4 C27 C24 111.8(15) . . ?
N4 C27 H27A 109.3 . . ?
C24 C27 H27A 109.3 . . ?
N4 C27 H27B 109.3 . . ?
C24 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
N4 C28 C29 109.7(14) . . ?
N4 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
N4 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N5 C29 C28 106.0(18) . . ?
N5 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
N5 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
N5 C30 C31 110.6(14) . . ?
N5 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 N4 110.8(14) . . ?
C30 C31 H31A 109.5 . . ?
N4 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N5 C32 C33 117.7(15) . . ?
N5 C32 H32A 107.9 . . ?
C33 C32 H32A 107.9 . . ?
N5 C32 H32B 107.9 . . ?
C33 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C34 C33 C37 118.3(14) . . ?
C34 C33 C32 124.7(14) . . ?
C37 C33 C32 116.7(15) . . ?
C35 C34 C33 121.0(15) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
N6 C35 C34 117.4(16) . . ?
N6 C35 H35A 121.3 . . ?
C34 C35 H35A 121.3 . . ?
C37 C36 N6 119.7(19) . . ?
C37 C36 H36A 120.2 . . ?
N6 C36 H36A 120.2 . . ?
C36 C37 C33 117.8(16) . . ?
C36 C37 H37A 121.1 . . ?
C33 C37 H37A 121.1 . . ?
O6 C38 O5 117.7(13) . . ?
O6 C38 C39 121.1(14) . . ?
O5 C38 C39 120.3(13) . . ?
O6 C38 Cd2 55.5(9) . . ?
O5 C38 Cd2 62.7(7) . . ?
C39 C38 Cd2 176.2(10) . . ?
C44 C39 C40 120.3(14) . . ?
C44 C39 C38 120.0(14) . . ?
C40 C39 C38 118.7(14) . . ?
C39 C40 C41 120.2(15) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C42 C41 C40 118.8(15) . . ?
C42 C41 H41A 120.6 . . ?
C40 C41 H41A 120.6 . . ?
C41 C42 C43 114.9(15) . . ?
C41 C42 C45 120.2(17) . . ?
C43 C42 C45 124.9(16) . . ?
C44 C43 C42 127.8(18) . . ?
C44 C43 H43A 116.1 . . ?
C42 C43 H43A 116.1 . . ?
C43 C44 C39 117.8(17) . . ?
C43 C44 H44A 121.1 . . ?
C39 C44 H44A 121.1 . . ?
N7 C45 C42 116.0(18) . . ?
N7 C45 H45A 108.3 . . ?
C42 C45 H45A 108.3 . . ?
N7 C45 H45B 108.3 . . ?
C42 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C48 C46 C47 113.0(15) . . ?
C48 C46 N7 109.3(15) . . ?
C47 C46 N7 108.7(13) . . ?
C48 C46 H46A 108.6 . . ?
C47 C46 H46A 108.6 . . ?
N7 C46 H46A 108.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 N8 106.8(15) . . ?
C46 C48 H48A 110.4 . . ?
N8 C48 H48A 110.4 . . ?
C46 C48 H48B 110.4 . . ?
N8 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
N8 C49 C50 107.9(15) . . ?
N8 C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
N8 C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
N7 C50 C49 115.1(13) . . ?
N7 C50 H50A 108.5 . . ?
C49 C50 H50A 108.5 . . ?
N7 C50 H50B 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
N8 C51 C52 111.1(15) . . ?
N8 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
N8 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C57 123.3(18) . . ?
C53 C52 C51 112.8(17) . . ?
C57 C52 C51 123.6(17) . . ?
C52 C53 C54 110.2(16) . . ?
C52 C53 H53A 124.9 . . ?
C54 C53 H53A 124.9 . . ?
C55 C54 C53 125.9(17) . . ?
C55 C54 H54A 117.1 . . ?
C53 C54 H54A 117.1 . . ?
C54 C55 C56 115.7(16) . . ?
C54 C55 C58 118.5(17) . . ?
C56 C55 C58 125.5(18) . . ?
C55 C56 C57 123.8(19) . . ?
C55 C56 H56 118.1 . . ?
C57 C56 H56 118.1 . . ?
C56 C57 C52 120.9(18) . . ?
C56 C57 H57A 119.6 . . ?
C52 C57 H57A 119.6 . . ?
O8 C58 O7 127.4(19) . . ?
O8 C58 C55 116.7(17) . . ?
O7 C58 C55 113(2) . . ?
O8 C58 Cd1 62.9(11) . 1_685 ?
O7 C58 Cd1 65.5(12) . 1_685 ?
C55 C58 Cd1 173.0(13) . 1_685 ?
C60 C59 N9 123.2(18) . . ?
C60 C59 H59A 118.4 . . ?
N9 C59 H59A 118.4 . . ?
C59 C60 C61 117.0(16) . . ?
C59 C60 H60A 121.5 . . ?
C61 C60 H60A 121.5 . . ?
C62 C61 C60 120.6(16) . . ?
C62 C61 C64 125.9(17) . . ?
C60 C61 C64 113.4(17) . . ?
C61 C62 C63 122.8(18) . . ?
C61 C62 H62 118.6 . . ?
C63 C62 H62 118.6 . . ?
N9 C63 C62 116.8(16) . . ?
N9 C63 H63A 121.6 . . ?
C62 C63 H63A 121.6 . . ?
N10 C64 C61 118.3(17) . . ?
N10 C64 H64A 107.7 . . ?
C61 C64 H64A 107.7 . . ?
N10 C64 H64B 107.7 . . ?
C61 C64 H64B 107.7 . . ?
H64A C64 H64B 107.1 . . ?
N10 C65 C66 106.2(13) . . ?
N10 C65 H65A 110.5 . . ?
C66 C65 H65A 110.5 . . ?
N10 C65 H65B 110.5 . . ?
C66 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
N11 C66 C65 107.5(17) . . ?
N11 C66 H66A 110.2 . . ?
C65 C66 H66A 110.2 . . ?
N11 C66 H66B 110.2 . . ?
C65 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
N11 C67 C68 113.5(17) . . ?
N11 C67 H67A 108.9 . . ?
C68 C67 H67A 108.9 . . ?
N11 C67 H67B 108.9 . . ?
C68 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
N10 C68 C67 109.1(14) . . ?
N10 C68 H68A 109.9 . . ?
C67 C68 H68A 109.9 . . ?
N10 C68 H68B 109.9 . . ?
C67 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
C70 C69 N11 107.5(14) . . ?
C70 C69 H69A 110.2 . . ?
N11 C69 H69A 110.2 . . ?
C70 C69 H69B 110.2 . . ?
N11 C69 H69B 110.2 . . ?
H69A C69 H69B 108.5 . . ?
C74 C70 C71 115.4(15) . . ?
C74 C70 C69 129.6(15) . . ?
C71 C70 C69 114.9(15) . . ?
C72 C71 C70 114.2(16) . . ?
C72 C71 H71A 122.9 . . ?
C70 C71 H71A 122.9 . . ?
C71 C72 N12 132.5(15) . . ?
C71 C72 H72A 113.8 . . ?
N12 C72 H72A 113.8 . . ?
N12 C73 C74 123.3(18) . . ?
N12 C73 H73A 118.3 . . ?
C74 C73 H73A 118.3 . . ?
C70 C74 C73 122.6(18) . . ?
C70 C74 H74A 118.7 . . ?
C73 C74 H74A 118.7 . . ?

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
N3 Cd1 O3 C21 -73.6(13) . . . . ?
N12 Cd1 O3 C21 -175.3(12) 1_534 . . . ?
O4 Cd1 O3 C21 -3.5(12) . . . . ?
O8 Cd1 O3 C21 78.7(14) 1_425 . . . ?
O7 Cd1 O3 C21 89.6(12) 1_425 . . . ?
C58 Cd1 O3 C21 82.2(13) 1_425 . . . ?
N3 Cd1 O4 C21 128.2(14) . . . . ?
N12 Cd1 O4 C21 18(2) 1_534 . . . ?
O8 Cd1 O4 C21 -137.1(12) 1_425 . . . ?
O3 Cd1 O4 C21 3.2(11) . . . . ?
O7 Cd1 O4 C21 -85.0(14) 1_425 . . . ?
C58 Cd1 O4 C21 -112.3(14) 1_425 . . . ?
N9 Cd2 O5 C38 91.8(10) . . . . ?
O6 Cd2 O5 C38 -4.8(11) . . . . ?
O1 Cd2 O5 C38 -80.0(10) 1_866 . . . ?
N6 Cd2 O5 C38 -169.4(10) . . . . ?
O2 Cd2 O5 C38 -8.0(14) 1_866 . . . ?
C1 Cd2 O5 C38 -52.6(13) 1_866 . . . ?
N9 Cd2 O6 C38 -84.7(14) . . . . ?
O1 Cd2 O6 C38 127.2(13) 1_866 . . . ?
N6 Cd2 O6 C38 31.4(19) . . . . ?
O2 Cd2 O6 C38 -176.8(14) 1_866 . . . ?
O5 Cd2 O6 C38 5.2(11) . . . . ?
C1 Cd2 O6 C38 154.1(14) 1_866 . . . ?
N12 Cd1 N3 C26 -70.9(13) 1_534 . . . ?
O4 Cd1 N3 C26 140.9(14) . . . . ?
O8 Cd1 N3 C26 26.9(13) 1_425 . . . ?
O3 Cd1 N3 C26 -169.0(11) . . . . ?
O7 Cd1 N3 C26 42.3(19) 1_425 . . . ?
C58 Cd1 N3 C26 35.1(15) 1_425 . . . ?
C21 Cd1 N3 C26 164.4(12) . . . . ?
N12 Cd1 N3 C22 113.3(16) 1_534 . . . ?
O4 Cd1 N3 C22 -34.8(17) . . . . ?
O8 Cd1 N3 C22 -148.9(16) 1_425 . . . ?
O3 Cd1 N3 C22 15.2(18) . . . . ?
O7 Cd1 N3 C22 -133.4(16) 1_425 . . . ?
C58 Cd1 N3 C22 -140.7(15) 1_425 . . . ?
C21 Cd1 N3 C22 -11.3(18) . . . . ?
N9 Cd2 N6 C35 -116.4(11) . . . . ?
O6 Cd2 N6 C35 127.7(12) . . . . ?
O1 Cd2 N6 C35 30.1(12) 1_866 . . . ?
O2 Cd2 N6 C35 -17.2(12) 1_866 . . . ?
O5 Cd2 N6 C35 149.2(11) . . . . ?
C1 Cd2 N6 C35 10.2(13) 1_866 . . . ?
C38 Cd2 N6 C35 143.4(10) . . . . ?
N9 Cd2 N6 C36 73.8(11) . . . . ?
O6 Cd2 N6 C36 -42.1(14) . . . . ?
O1 Cd2 N6 C36 -139.7(12) 1_866 . . . ?
O2 Cd2 N6 C36 173.0(10) 1_866 . . . ?
O5 Cd2 N6 C36 -20.6(11) . . . . ?
C1 Cd2 N6 C36 -159.7(11) 1_866 . . . ?
C38 Cd2 N6 C36 -26.4(12) . . . . ?
O6 Cd2 N9 C63 130.3(14) . . . . ?
O1 Cd2 N9 C63 -118.5(15) 1_866 . . . ?
N6 Cd2 N9 C63 -16.7(15) . . . . ?
O2 Cd2 N9 C63 -142.5(14) 1_866 . . . ?
O5 Cd2 N9 C63 74.2(15) . . . . ?
C1 Cd2 N9 C63 -134.0(14) 1_866 . . . ?
C38 Cd2 N9 C63 103.3(14) . . . . ?
O6 Cd2 N9 C59 -57.5(13) . . . . ?
O1 Cd2 N9 C59 53.6(17) 1_866 . . . ?
N6 Cd2 N9 C59 155.4(12) . . . . ?
O2 Cd2 N9 C59 29.7(12) 1_866 . . . ?
O5 Cd2 N9 C59 -113.6(13) . . . . ?
C1 Cd2 N9 C59 38.1(14) 1_866 . . . ?
C38 Cd2 N9 C59 -84.6(12) . . . . ?
Cd2 O1 C1 O2 2(2) 1_244 . . . ?
Cd2 O1 C1 C2 -167.3(17) 1_244 . . . ?
Cd2 O2 C1 O1 -2(2) 1_244 . . . ?
Cd2 O2 C1 C2 168.3(14) 1_244 . . . ?
O1 C1 C2 C7 -180(2) . . . . ?
O2 C1 C2 C7 11(3) . . . . ?
Cd2 C1 C2 C7 79(9) 1_244 . . . ?
O1 C1 C2 C3 1(3) . . . . ?
O2 C1 C2 C3 -168.6(16) . . . . ?
Cd2 C1 C2 C3 -101(9) 1_244 . . . ?
C7 C2 C3 C4 0(3) . . . . ?
C1 C2 C3 C4 179.5(16) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C3 C4 C5 C8 175.1(19) . . . . ?
C4 C5 C6 C7 7(3) . . . . ?
C8 C5 C6 C7 -169.8(19) . . . . ?
C5 C6 C7 C2 -8(3) . . . . ?
C1 C2 C7 C6 -175.3(18) . . . . ?
C3 C2 C7 C6 4(3) . . . . ?
C4 C5 C8 N1 151.2(17) . . . . ?
C6 C5 C8 N1 -33(3) . . . . ?
C9 N1 C8 C5 -71(2) . . . . ?
C13 N1 C8 C5 172.5(15) . . . . ?
C8 N1 C9 C10 177.6(13) . . . . ?
C13 N1 C9 C10 -67(2) . . . . ?
C14 N2 C10 C11 52(2) . . . . ?
C12 N2 C10 C11 175.7(15) . . . . ?
C14 N2 C10 C9 -179.8(15) . . . . ?
C12 N2 C10 C9 -56.1(16) . . . . ?
N1 C9 C10 N2 65.7(18) . . . . ?
N1 C9 C10 C11 -168.6(14) . . . . ?
C14 N2 C12 C13 -174.3(18) . . . . ?
C10 N2 C12 C13 57(2) . . . . ?
N2 C12 C13 N1 -58(2) . . . . ?
C9 N1 C13 C12 63.7(19) . . . . ?
C8 N1 C13 C12 -177.8(15) . . . . ?
C10 N2 C14 C15 -170.1(14) . . . . ?
C12 N2 C14 C15 67(2) . . . . ?
N2 C14 C15 C16 31(2) . . . . ?
N2 C14 C15 C20 -152.9(16) . . . . ?
C20 C15 C16 C17 4(2) . . . . ?
C14 C15 C16 C17 -179.7(13) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C19 -1(3) . . . . ?
C16 C17 C18 C21 179.4(14) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
C21 C18 C19 C20 -178.9(16) . . . . ?
C18 C19 C20 C15 1(3) . . . . ?
C16 C15 C20 C19 -4(3) . . . . ?
C14 C15 C20 C19 -180.0(15) . . . . ?
Cd1 O3 C21 O4 6(2) . . . . ?
Cd1 O3 C21 C18 -176.6(15) . . . . ?
Cd1 O4 C21 O3 -6(2) . . . . ?
Cd1 O4 C21 C18 176.2(12) . . . . ?
C19 C18 C21 O3 -176(2) . . . . ?
C17 C18 C21 O3 4(3) . . . . ?
C19 C18 C21 O4 2(3) . . . . ?
C17 C18 C21 O4 -178.9(18) . . . . ?
N3 Cd1 C21 O3 117.6(12) . . . . ?
N12 Cd1 C21 O3 5.3(14) 1_534 . . . ?
O4 Cd1 C21 O3 174(2) . . . . ?
O8 Cd1 C21 O3 -128.3(12) 1_425 . . . ?
O7 Cd1 C21 O3 -90.3(13) 1_425 . . . ?
C58 Cd1 C21 O3 -109.7(13) 1_425 . . . ?
N3 Cd1 C21 O4 -56.4(15) . . . . ?
N12 Cd1 C21 O4 -168.8(14) 1_534 . . . ?
O8 Cd1 C21 O4 57.6(16) 1_425 . . . ?
O3 Cd1 C21 O4 -174(2) . . . . ?
O7 Cd1 C21 O4 95.6(15) 1_425 . . . ?
C58 Cd1 C21 O4 76.2(15) 1_425 . . . ?
C26 N3 C22 C23 -6(3) . . . . ?
Cd1 N3 C22 C23 169.7(16) . . . . ?
N3 C22 C23 C24 2(3) . . . . ?
C22 C23 C24 C25 4(3) . . . . ?
C22 C23 C24 C27 177.6(17) . . . . ?
C23 C24 C25 C26 -5(2) . . . . ?
C27 C24 C25 C26 -177.5(17) . . . . ?
C22 N3 C26 C25 6(2) . . . . ?
Cd1 N3 C26 C25 -170.9(13) . . . . ?
C24 C25 C26 N3 0(3) . . . . ?
C31 N4 C27 C24 170.0(13) . . . . ?
C28 N4 C27 C24 -72.0(18) . . . . ?
C25 C24 C27 N4 -29(2) . . . . ?
C23 C24 C27 N4 158.9(15) . . . . ?
C27 N4 C28 C29 176.3(14) . . . . ?
C31 N4 C28 C29 -60.4(16) . . . . ?
C30 N5 C29 C28 -57.6(19) . . . . ?
C32 N5 C29 C28 176.3(13) . . . . ?
N4 C28 C29 N5 58.6(18) . . . . ?
C29 N5 C30 C31 61(2) . . . . ?
C32 N5 C30 C31 -174.7(14) . . . . ?
N5 C30 C31 N4 -61(2) . . . . ?
C27 N4 C31 C30 -177.2(15) . . . . ?
C28 N4 C31 C30 61.8(16) . . . . ?
C29 N5 C32 C33 -161.1(16) . . . . ?
C30 N5 C32 C33 71(2) . . . . ?
N5 C32 C33 C34 -158.1(16) . . . . ?
N5 C32 C33 C37 16(2) . . . . ?
C37 C33 C34 C35 -2(3) . . . . ?
C32 C33 C34 C35 171.6(17) . . . . ?
C36 N6 C35 C34 -8(2) . . . . ?
Cd2 N6 C35 C34 -176.9(12) . . . . ?
C33 C34 C35 N6 6(3) . . . . ?
C35 N6 C36 C37 6(3) . . . . ?
Cd2 N6 C36 C37 175.0(13) . . . . ?
N6 C36 C37 C33 -2(3) . . . . ?
C34 C33 C37 C36 1(3) . . . . ?
C32 C33 C37 C36 -173.8(17) . . . . ?
Cd2 O6 C38 O5 -8.8(19) . . . . ?
Cd2 O6 C38 C39 -177.9(12) . . . . ?
Cd2 O5 C38 O6 8.2(18) . . . . ?
Cd2 O5 C38 C39 177.4(12) . . . . ?
N9 Cd2 C38 O6 98.3(15) . . . . ?
O1 Cd2 C38 O6 -58.0(15) 1_866 . . . ?
N6 Cd2 C38 O6 -159.1(13) . . . . ?
O2 Cd2 C38 O6 3.5(15) 1_866 . . . ?
O5 Cd2 C38 O6 -171(2) . . . . ?
C1 Cd2 C38 O6 -28.8(16) 1_866 . . . ?
N9 Cd2 C38 O5 -90.5(11) . . . . ?
O6 Cd2 C38 O5 171(2) . . . . ?
O1 Cd2 C38 O5 113.2(10) 1_866 . . . ?
N6 Cd2 C38 O5 12.1(11) . . . . ?
O2 Cd2 C38 O5 174.7(10) 1_866 . . . ?
C1 Cd2 C38 O5 142.3(11) 1_866 . . . ?
O6 C38 C39 C44 -23(2) . . . . ?
O5 C38 C39 C44 168.0(16) . . . . ?
Cd2 C38 C39 C44 -50(18) . . . . ?
O6 C38 C39 C40 168.2(18) . . . . ?
O5 C38 C39 C40 -1(2) . . . . ?
Cd2 C38 C39 C40 141(16) . . . . ?
C44 C39 C40 C41 3(2) . . . . ?
C38 C39 C40 C41 171.1(13) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C40 C41 C42 C45 174.5(16) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C45 C42 C43 C44 -174.9(18) . . . . ?
C42 C43 C44 C39 0(3) . . . . ?
C40 C39 C44 C43 -3(2) . . . . ?
C38 C39 C44 C43 -171.6(14) . . . . ?
C50 N7 C45 C42 69(2) . . . . ?
C46 N7 C45 C42 -170.2(15) . . . . ?
C41 C42 C45 N7 36(3) . . . . ?
C43 C42 C45 N7 -146.2(16) . . . . ?
C45 N7 C46 C48 175.5(16) . . . . ?
C50 N7 C46 C48 -58.7(16) . . . . ?
C45 N7 C46 C47 52(2) . . . . ?
C50 N7 C46 C47 177.6(16) . . . . ?
C47 C46 C48 N8 -178.5(16) . . . . ?
N7 C46 C48 N8 60.3(19) . . . . ?
C49 N8 C48 C46 -64(2) . . . . ?
C51 N8 C48 C46 178.6(15) . . . . ?
C51 N8 C49 C50 176.2(13) . . . . ?
C48 N8 C49 C50 60.3(19) . . . . ?
C45 N7 C50 C49 -175.8(15) . . . . ?
C46 N7 C50 C49 57.9(17) . . . . ?
N8 C49 C50 N7 -61(2) . . . . ?
C49 N8 C51 C52 170.8(14) . . . . ?
C48 N8 C51 C52 -69.2(17) . . . . ?
N8 C51 C52 C53 153.8(15) . . . . ?
N8 C51 C52 C57 -33(2) . . . . ?
C57 C52 C53 C54 2(2) . . . . ?
C51 C52 C53 C54 175.4(14) . . . . ?
C52 C53 C54 C55 3(3) . . . . ?
C53 C54 C55 C56 -4(3) . . . . ?
C53 C54 C55 C58 -178.6(17) . . . . ?
C54 C55 C56 C57 1(3) . . . . ?
C58 C55 C56 C57 175.2(15) . . . . ?
C55 C56 C57 C52 3(3) . . . . ?
C53 C52 C57 C56 -5(3) . . . . ?
C51 C52 C57 C56 -177.6(14) . . . . ?
Cd1 O8 C58 O7 12(3) 1_685 . . . ?
Cd1 O8 C58 C55 172.2(15) 1_685 . . . ?
Cd1 O7 C58 O8 -12(2) 1_685 . . . ?
Cd1 O7 C58 C55 -172.5(14) 1_685 . . . ?
C54 C55 C58 O8 -169.1(19) . . . . ?
C56 C55 C58 O8 17(3) . . . . ?
C54 C55 C58 O7 -6(3) . . . . ?
C56 C55 C58 O7 179.3(18) . . . . ?
C63 N9 C59 C60 3(3) . . . . ?
Cd2 N9 C59 C60 -169.0(14) . . . . ?
N9 C59 C60 C61 -3(3) . . . . ?
C59 C60 C61 C62 -1(3) . . . . ?
C59 C60 C61 C64 -178.1(15) . . . . ?
C60 C61 C62 C63 6(3) . . . . ?
C64 C61 C62 C63 -177.7(17) . . . . ?
C59 N9 C63 C62 1(3) . . . . ?
Cd2 N9 C63 C62 173.2(13) . . . . ?
C61 C62 C63 N9 -6(3) . . . . ?
C65 N10 C64 C61 -74.5(19) . . . . ?
C68 N10 C64 C61 165.2(14) . . . . ?
C62 C61 C64 N10 164.5(18) . . . . ?
C60 C61 C64 N10 -19(2) . . . . ?
C64 N10 C65 C66 175.0(15) . . . . ?
C68 N10 C65 C66 -62.2(16) . . . . ?
C67 N11 C66 C65 -66.9(19) . . . . ?
C69 N11 C66 C65 170.6(13) . . . . ?
N10 C65 C66 N11 68.7(17) . . . . ?
C66 N11 C67 C68 60(2) . . . . ?
C69 N11 C67 C68 -179.4(14) . . . . ?
C64 N10 C68 C67 176.2(15) . . . . ?
C65 N10 C68 C67 54.0(15) . . . . ?
N11 C67 C68 N10 -54(2) . . . . ?
C67 N11 C69 C70 73.7(19) . . . . ?
C66 N11 C69 C70 -165.3(14) . . . . ?
N11 C69 C70 C74 14(3) . . . . ?
N11 C69 C70 C71 -161.6(13) . . . . ?
C74 C70 C71 C72 0(2) . . . . ?
C69 C70 C71 C72 175.6(15) . . . . ?
C70 C71 C72 N12 -3(3) . . . . ?
C73 N12 C72 C71 3(3) . . . . ?
Cd1 N12 C72 C71 -178.2(14) 1_576 . . . ?
C72 N12 C73 C74 0(2) . . . . ?
Cd1 N12 C73 C74 -178.9(13) 1_576 . . . ?
C71 C70 C74 C73 3(3) . . . . ?
C69 C70 C74 C73 -172.4(18) . . . . ?
N12 C73 C74 C70 -3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.093

_database_code_depnum_ccdc_archive 'CCDC 787223'
