# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1426994'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C66 H60 Cd3 N4 O23'
_chemical_formula_sum            'C66 H60 Cd3 N4 O23'
_chemical_formula_weight         1614.38
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z+2/3'
3 '-x+y, -x, z+1/3'
4 'y, x, -z'
5 '-x, -x+y, -z+2/3'
6 'x-y, -y, -z+1/3'

_cell_length_a                   15.398(8)
_cell_length_b                   15.398(8)
_cell_length_c                   25.456(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5227(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.703
_cell_measurement_theta_min      2.275
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8349
_exptl_absorpt_correction_T_min  0.7499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26212
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.53
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  multi-scan
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4349
_reflns_number_total             6154
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1194P)²+4.9570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.2044
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4WC,H4WD} of O4WB, All C(H,H) groups
 At 1.5 times of:
  {H1WA,H1WB} of O1W, {H4WA,H4WB} of O4WA, {H2WA,H2WB} of O2W
2. Restrained distances
 Cd2-O3W
 2.3 with sigma of 0.02
 C28B-C29 \\sim C29-C28A
 with sigma of 0.02
 C27A-C26A \\sim C26B-C27B
 with sigma of 0.02
 C27B-C28B \\sim C28A-C27A
 with sigma of 0.02
 N1A-Cd1 \\sim Cd1-N1B
 with sigma of 0.02
3. Rigid bond restraints
 Cd2, O2W
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O6 \\sim C15 \\sim C18 \\sim C16 \\sim C17 \\sim C20 \\sim C19: within 3.8A
with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C28B) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C26B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C24B) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C23B)
\\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(N1A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.005
Uanis(C4B) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C3A) \\sim Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O3W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O5W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O4WB) \\sim Ueq, Uanis(O4WA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C28A) = Uanis(C28B)
Uanis(C27A) = Uanis(C27B)
Uanis(C26A) = Uanis(C26B)
Uanis(C23A) = Uanis(C23B)
Uanis(C22A) = Uanis(C22B)
Uanis(C24B) = Uanis(C24A)
Uanis(C25A) = Uanis(C25B)
Uanis(N1A) = Uanis(N1B)
Uanis(C3B) = Uanis(C3A)
Uanis(C4A) = Uanis(C4B)
5. Others
 Sof(C28B)=Sof(H28A)=Sof(H28B)=Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(C26B)=
 Sof(C25B)=Sof(H25B)=Sof(C24B)=Sof(H24B)=Sof(N1B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=
 Sof(H23B)=1-FVAR(1)
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C26A)=
 Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=Sof(N1A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=
 Sof(H23A)=FVAR(1)
 Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(H3B)=1-FVAR(2)
 Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=FVAR(2)
 Sof(O4WB)=Sof(H4WC)=Sof(H4WD)=1-FVAR(3)
 Sof(O4WA)=Sof(H4WA)=Sof(H4WB)=FVAR(3)
 Fixed Sof: Cd2(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5) O3W(0.5)
6.a Riding coordinates:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB), O5W(H5W), O4WA(H4WA,H4WB), O4WB(H4WC,H4WD)
6.b Secondary CH2 refined with riding coordinates:
 C28B(H28A,H28B), C27B(H27A,H27B), C28A(H28C,H28D), C27A(H27C,H27D)
6.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C14(H14), C12(H12), C6(H6), C5(H5), C18(H18), C30(H30), C17(H17),
 C9(H9), C32(H32), C19(H19), C4B(H4B), C3B(H3B), C16(H16), C33(H33), C4A(H4A),
 C3A(H3A), C25B(H25B), C24B(H24B), C22B(H22B), C23B(H23B), C25A(H25A),
 C24A(H24A), C22A(H22A), C23A(H23A)
6.d Fitted hexagon refined as free rotating group:
 C26B(C25B,C24B,N1B,C22B,C23B), C26A(C25A,C24A,N1A,C22A,C23A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C31 C 0.5550(7) 1.0133(7) -0.2126(3) 0.064(3) Uani 1 d . . 1 . . .
H31 H 0.6188 1.0537 -0.2264 0.076 Uiso 1 calc . . 1 R . .
C8 C 0.1113(6) 0.1195(6) 0.1304(4) 0.051(2) Uani 1 d . . 1 . . .
C10 C 0.2605(5) 0.1141(5) 0.1199(3) 0.041(2) Uani 1 d . . 1 . . .
C14 C 0.2114(5) 0.0327(6) 0.0849(3) 0.044(2) Uani 1 d . . 1 . . .
H14 H 0.2463 0.0061 0.0679 0.053 Uiso 1 calc . . 1 R . .
C13 C 0.1127(6) -0.0052(5) 0.0767(3) 0.052(2) Uani 1 d . . 1 . . .
C12 C 0.0582(6) 0.0355(5) 0.0997(3) 0.050(2) Uani 1 d . . 1 . . .
H12 H -0.0105 0.0072 0.0944 0.060 Uiso 1 calc . . 1 R . .
C7 C 0.1018(6) 0.2599(6) 0.1599(4) 0.059(3) Uani 1 d . . 1 . . .
C6 C 0.1117(8) 0.2975(6) 0.2088(4) 0.069(3) Uani 1 d A . 1 . . .
H6 H 0.0845 0.2540 0.2371 0.083 Uiso 1 calc . . 1 R . .
C11 C 0.3715(6) 0.1584(6) 0.1296(3) 0.047(2) Uani 1 d . . 1 . . .
C5 C 0.1611(8) 0.3988(7) 0.2173(4) 0.070(3) Uani 1 d . . 1 . . .
H5 H 0.1716 0.4238 0.2514 0.084 Uiso 1 calc A . 1 R . .
C21 C 0.1743(6) -0.3175(6) -0.0692(4) 0.053(2) Uani 1 d . . 1 . . .
C20 C 0.1534(7) -0.2493(7) -0.0384(4) 0.0700(13) Uani 1 d . . 1 . U .
C18 C 0.1109(7) -0.2020(8) 0.0443(5) 0.0764(13) Uani 1 d . . 1 . U .
H18 H 0.1047 -0.2092 0.0806 0.092 Uiso 1 calc . . 1 R . .
C30 C 0.5447(8) 1.0042(10) -0.1583(4) 0.083(4) Uani 1 d B . 1 . . .
H30 H 0.5993 1.0418 -0.1364 0.100 Uiso 1 calc . . 1 R . .
C15 C 0.0922(7) -0.1383(7) 0.0213(4) 0.0705(12) Uani 1 d . . 1 . U .
C17 C 0.1419(7) -0.1751(7) -0.0600(4) 0.0735(12) Uani 1 d . . 1 . U .
H17 H 0.1557 -0.1613 -0.0956 0.088 Uiso 1 calc . . 1 R . .
C29 C 0.4527(10) 0.9388(9) -0.1376(4) 0.101(5) Uani 1 d . . 1 D . .
C9 C 0.2097(5) 0.1586(6) 0.1414(3) 0.047(2) Uani 1 d . . 1 . . .
H9 H 0.2427 0.2144 0.1632 0.056 Uiso 1 calc . . 1 R . .
C32 C 0.3766(12) 0.8939(10) -0.1720(4) 0.116(6) Uani 1 d B . 1 . . .
H32 H 0.3127 0.8509 -0.1590 0.139 Uiso 1 calc . . 1 R . .
C19 C 0.1407(7) -0.2617(7) 0.0149(4) 0.0733(13) Uani 1 d . . 1 . U .
H19 H 0.1516 -0.3089 0.0319 0.088 Uiso 1 calc . . 1 R . .
Cd1 Cd 0.34980(4) 0.77856(4) 0.19415(2) 0.04552(14) Uani 1 d . . 1 D . .
Cd2 Cd 0.49186(10) 0.99375(19) -0.33641(11) 0.0654(4) Uani 0.50 d . . 1 D U .
N2 N 0.4805(6) 0.9685(6) -0.2452(3) 0.067(3) Uani 1 d . . 1 . . .
O7 O 0.1678(5) -0.3165(5) -0.1192(2) 0.0702(19) Uani 1 d . . 1 . . .
C2 C 0.1944(7) 0.4625(6) 0.1761(3) 0.054(2) Uani 1 d A . 1 . . .
O4 O 0.4099(4) 0.2247(5) 0.1632(3) 0.0654(18) Uani 1 d . . 1 . . .
C4B C 0.1162(11) 0.3122(11) 0.1202(6) 0.051(2) Uani 0.576(13) d A 2 1 . U .
H4B H 0.0967 0.2843 0.0869 0.062 Uiso 0.576(13) calc A 2 1 R . .
O5 O 0.4180(4) 0.1261(5) 0.1051(2) 0.0592(17) Uani 1 d . . 1 . . .
C1 C 0.2506(6) 0.5759(6) 0.1826(3) 0.054(2) Uani 1 d A . 1 . . .
C3B C 0.1647(12) 0.4184(12) 0.1288(7) 0.060(3) Uani 0.576(13) d A 2 1 . U .
H3B H 0.1762 0.4595 0.0998 0.072 Uiso 0.576(13) calc A 2 1 R . .
O3 O 0.0542(4) 0.1551(4) 0.1539(3) 0.073(2) Uani 1 d A . 1 . . .
O2 O 0.2556(4) 0.6116(4) 0.2272(2) 0.0588(17) Uani 1 d A . 1 . . .
O8 O 0.2012(5) -0.3707(5) -0.0488(3) 0.078(2) Uani 1 d . . 1 . . .
O6 O 0.0512(5) -0.0904(5) 0.0466(3) 0.0777(12) Uani 1 d . . 1 . U .
O1 O 0.2891(6) 0.6313(4) 0.1444(3) 0.079(2) Uani 1 d A . 1 . . .
O2W O 0.3422(10) 0.988(2) -0.3377(13) 0.124(6) Uani 0.50 d . . 1 . U .
H2WA H 0.3339 1.0479 -0.3253 0.186 Uiso 0.50 d . . 1 R . .
H2WB H 0.2743 0.9287 -0.3301 0.186 Uiso 0.50 d . . 1 R . .
O1W O 0.3971(7) 0.8338(5) -0.3467(3) 0.103(3) Uani 1 d . . 1 . . .
H1WA H 0.3919 0.8114 -0.3778 0.155 Uiso 1 d . . 1 R . .
H1WB H 0.4103 0.7994 -0.3251 0.155 Uiso 1 d . . 1 R . .
C16 C 0.1107(7) -0.1188(8) -0.0316(4) 0.0747(13) Uani 1 d . . 1 . U .
H16 H 0.1024 -0.0693 -0.0478 0.090 Uiso 1 calc . . 1 R . .
C33 C 0.3885(10) 0.9082(8) -0.2258(4) 0.098(5) Uani 1 d . . 1 . . .
H33 H 0.3335 0.8764 -0.2481 0.117 Uiso 1 calc B . 1 R . .
O3W O 0.6259(9) 0.9618(11) -0.3340(9) 0.114(4) Uani 0.50 d . . 1 D U .
O5W O 0.0000 0.6837(11) -0.1667 0.136(3) Uani 1 d . . 2 S TU P
H5W H 0.0480 0.6703 -0.1644 0.6(3) Uiso 1 d . . 1 R . .
C28B C 0.4392(13) 0.9618(13) -0.0794(6) 0.068(3) Uani 0.454(6) d B 2 1 D U .
H28A H 0.4810 1.0324 -0.0710 0.082 Uiso 0.454(6) calc B 2 1 R . .
H28B H 0.3698 0.9405 -0.0713 0.082 Uiso 0.454(6) calc B 2 1 R . .
C27B C 0.4727(16) 0.9008(15) -0.0526(6) 0.076(3) Uani 0.454(6) d B 2 1 D U .
H27A H 0.5412 0.9218 -0.0626 0.091 Uiso 0.454(6) calc B 2 1 R . .
H27B H 0.4306 0.8310 -0.0624 0.091 Uiso 0.454(6) calc B 2 1 R . .
C28A C 0.4215(13) 0.9000(13) -0.0809(5) 0.068(3) Uani 0.546(6) d B 1 1 D U .
H28C H 0.3638 0.9056 -0.0707 0.082 Uiso 0.546(6) calc B 1 1 R . .
H28D H 0.4028 0.8298 -0.0792 0.082 Uiso 0.546(6) calc B 1 1 R . .
C27A C 0.5026(13) 0.9569(14) -0.0459(6) 0.076(3) Uani 0.546(6) d B 1 1 D U .
H27C H 0.5197 1.0266 -0.0454 0.091 Uiso 0.546(6) calc B 1 1 R . .
H27D H 0.5615 0.9532 -0.0558 0.091 Uiso 0.546(6) calc B 1 1 R . .
C4A C 0.1647(16) 0.3271(16) 0.1206(9) 0.051(2) Uani 0.424(13) d A 1 1 . U .
H4A H 0.1765 0.3030 0.0895 0.062 Uiso 0.424(13) calc A 1 1 R . .
C3A C 0.2091(18) 0.4313(18) 0.1295(10) 0.060(3) Uani 0.424(13) d A 1 1 . U .
H3A H 0.2476 0.4773 0.1037 0.072 Uiso 0.424(13) calc A 1 1 R . .
C26B C 0.4665(8) 0.9131(8) 0.0092(3) 0.079(2) Uani 0.454(6) d B 2 1 D U .
C25B C 0.4413(10) 0.9664(8) 0.0441(4) 0.058(2) Uani 0.454(6) d B 2 1 G U .
H25B H 0.4464 1.0268 0.0337 0.070 Uiso 0.454(6) calc B 2 1 R . .
C24B C 0.4084(10) 0.9296(9) 0.0944(4) 0.057(2) Uani 0.454(6) d B 2 1 G U .
H24B H 0.3915 0.9653 0.1177 0.069 Uiso 0.454(6) calc B 2 1 R . .
N1B N 0.4007(9) 0.8395(9) 0.1099(3) 0.0431(17) Uani 0.454(6) d B 2 1 DG U .
C22B C 0.4259(11) 0.7861(8) 0.0750(4) 0.059(2) Uani 0.454(6) d B 2 1 G U .
H22B H 0.4208 0.7258 0.0854 0.070 Uiso 0.454(6) calc B 2 1 R . .
C23B C 0.4588(10) 0.8229(9) 0.0247(4) 0.092(3) Uani 0.454(6) d B 2 1 G U .
H23B H 0.4757 0.7872 0.0014 0.111 Uiso 0.454(6) calc B 2 1 R . .
C26A C 0.4614(7) 0.9060(7) 0.0094(3) 0.079(2) Uani 0.546(6) d B 1 1 D U .
C25A C 0.3920(8) 0.9248(8) 0.0341(3) 0.058(2) Uani 0.546(6) d B 1 1 G U .
H25A H 0.3591 0.9513 0.0150 0.070 Uiso 0.546(6) calc B 1 1 R . .
C24A C 0.3717(8) 0.9039(8) 0.0872(3) 0.057(2) Uani 0.546(6) d B 1 1 G U .
H24A H 0.3252 0.9165 0.1038 0.069 Uiso 0.546(6) calc B 1 1 R . .
N1A N 0.4208(8) 0.8642(7) 0.1157(3) 0.0431(17) Uani 0.546(6) d B 1 1 DG U .
C22A C 0.4902(8) 0.8454(9) 0.0910(3) 0.059(2) Uani 0.546(6) d B 1 1 G U .
H22A H 0.5231 0.8189 0.1100 0.070 Uiso 0.546(6) calc B 1 1 R . .
C23A C 0.5105(7) 0.8663(9) 0.0378(3) 0.092(3) Uani 0.546(6) d B 1 1 G U .
H23A H 0.5570 0.8537 0.0213 0.111 Uiso 0.546(6) calc B 1 1 R . .
O4WA O 0.2919(8) 0.6080(9) 0.0389(5) 0.070(3) Uani 0.569(9) d C 1 1 . U .
H4WA H 0.2480 0.6090 0.0179 0.105 Uiso 0.569(9) d C 1 1 R . .
H4WB H 0.2731 0.5929 0.0704 0.105 Uiso 0.569(9) d C 1 1 R . .
O4WB O 0.1751(11) 0.4147(11) -0.0026(6) 0.069(3) Uani 0.431(9) d C 2 1 . U .
H4WC H 0.1950 0.4510 -0.0301 0.083 Uiso 0.431(9) d . . 1 R . .
H4WD H 0.2242 0.4063 0.0007 0.083 Uiso 0.431(9) d . . 1 R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C31 H31 0.9300 . ?
C31 C30 1.392(13) . ?
C31 N2 1.299(11) . ?
C8 C12 1.376(11) . ?
C8 C9 1.350(11) . ?
C8 O3 1.383(11) . ?
C10 C14 1.411(10) . ?
C10 C11 1.509(11) . ?
C10 C9 1.386(12) . ?
C14 H14 0.9300 . ?
C14 C13 1.344(10) . ?
C13 C12 1.402(12) . ?
C13 O6 1.400(9) . ?
C12 H12 0.9300 . ?
C7 C6 1.349(13) . ?
C7 C4B 1.242(18) . ?
C7 O3 1.408(10) . ?
C7 C4A 1.42(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.368(13) . ?
C11 Cd1 2.735(8) 6_665 ?
C11 O4 1.231(10) . ?
C11 O5 1.228(11) . ?
C5 H5 0.9300 . ?
C5 C2 1.348(12) . ?
C21 C20 1.468(14) . ?
C21 O7 1.279(11) . ?
C21 O8 1.205(11) . ?
C20 C17 1.357(15) . ?
C20 C19 1.371(15) . ?
C18 H18 0.9300 . ?
C18 C15 1.293(15) . ?
C18 C19 1.428(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.368(15) . ?
C15 O6 1.351(12) . ?
C15 C16 1.378(15) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(15) . ?
C29 C32 1.345(17) . ?
C29 C28B 1.561(17) . ?
C29 C28A 1.543(16) . ?
C9 H9 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.384(15) . ?
C19 H19 0.9300 . ?
Cd1 C11 2.735(8) 6_565 ?
Cd1 O7 2.315(8) 3_665 ?
Cd1 O4 2.582(7) 6_565 ?
Cd1 O5 2.239(5) 6_565 ?
Cd1 C1 2.719(8) . ?
Cd1 O2 2.385(6) . ?
Cd1 O8 2.544(7) 3_665 ?
Cd1 O1 2.345(6) . ?
Cd1 N1B 2.315(8) . ?
Cd1 N1A 2.341(7) . ?
Cd2 Cd2 0.229(5) 6_674 ?
Cd2 N2 2.223(8) 6_674 ?
Cd2 N2 2.346(7) . ?
Cd2 O2W 2.264(17) . ?
Cd2 O2W 2.283(16) 6_674 ?
Cd2 O1W 2.160(7) . ?
Cd2 O1W 2.348(7) 6_674 ?
Cd2 O3W 2.350(14) . ?
Cd2 O3W 2.387(14) 6_674 ?
N2 Cd2 2.223(8) 6_674 ?
N2 C33 1.341(14) . ?
O7 Cd1 2.315(8) 2_654 ?
C2 C1 1.521(11) . ?
C2 C3B 1.345(19) . ?
C2 C3A 1.34(3) . ?
O4 Cd1 2.582(7) 6_665 ?
C4B H4B 0.9300 . ?
C4B C3B 1.43(2) . ?
O5 Cd1 2.239(5) 6_665 ?
C1 O2 1.248(9) . ?
C1 O1 1.233(10) . ?
C3B H3B 0.9300 . ?
O8 Cd1 2.544(7) 2_654 ?
O2W Cd2 2.283(16) 6_674 ?
O2W O2W 0.38(6) 6_674 ?
O2W H2WA 1.0373 . ?
O2W H2WB 1.0065 . ?
O1W Cd2 2.348(7) 6_674 ?
O1W H1WA 0.8519 . ?
O1W H1WB 0.8551 . ?
C16 H16 0.9300 . ?
C33 H33 0.9300 . ?
O3W Cd2 2.387(14) 6_674 ?
O3W O3W 1.02(3) 6_674 ?
O5W H5W 0.8627 . ?
C28B H28A 0.9700 . ?
C28B H28B 0.9700 . ?
C28B C27B 1.45(2) . ?
C27B H27A 0.9700 . ?
C27B H27B 0.9700 . ?
C27B C26B 1.594(16) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C27A 1.425(18) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C26A 1.580(15) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.41(3) . ?
C3A H3A 0.9300 . ?
C26B C25B 1.3900 . ?
C26B C23B 1.3900 . ?
C25B H25B 0.9300 . ?
C25B C24B 1.3900 . ?
C24B H24B 0.9300 . ?
C24B N1B 1.3900 . ?
N1B C22B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
C26A C25A 1.3900 . ?
C26A C23A 1.3900 . ?
C25A H25A 0.9300 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A N1A 1.3900 . ?
N1A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
O4WA H4WA 0.8685 . ?
O4WA H4WB 0.8436 . ?
O4WB H4WC 0.8510 . ?
O4WB H4WD 0.8314 . ?

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
C30 C31 H31 118.1 . . ?
N2 C31 H31 118.1 . . ?
N2 C31 C30 123.7(9) . . ?
C12 C8 O3 114.9(7) . . ?
C9 C8 C12 123.0(8) . . ?
C9 C8 O3 121.8(8) . . ?
C14 C10 C11 119.2(7) . . ?
C9 C10 C14 120.3(7) . . ?
C9 C10 C11 120.2(7) . . ?
C10 C14 H14 120.9 . . ?
C13 C14 C10 118.1(7) . . ?
C13 C14 H14 120.9 . . ?
C14 C13 C12 122.8(7) . . ?
C14 C13 O6 125.4(8) . . ?
O6 C13 C12 111.8(7) . . ?
C8 C12 C13 116.7(7) . . ?
C8 C12 H12 121.6 . . ?
C13 C12 H12 121.6 . . ?
C6 C7 O3 118.3(8) . . ?
C6 C7 C4A 116.7(11) . . ?
C4B C7 C6 121.8(11) . . ?
C4B C7 O3 118.5(10) . . ?
C4B C7 C4A 27.9(11) . . ?
O3 C7 C4A 122.3(12) . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.0(9) . . ?
C5 C6 H6 119.5 . . ?
C10 C11 Cd1 173.1(6) . 6_665 ?
O4 C11 C10 117.1(8) . . ?
O4 C11 Cd1 69.8(5) . 6_665 ?
O5 C11 C10 119.4(7) . . ?
O5 C11 Cd1 53.7(4) . 6_665 ?
O5 C11 O4 123.5(8) . . ?
C6 C5 H5 120.1 . . ?
C2 C5 C6 119.9(9) . . ?
C2 C5 H5 120.1 . . ?
O7 C21 C20 118.5(9) . . ?
O8 C21 C20 121.9(9) . . ?
O8 C21 O7 119.5(9) . . ?
C17 C20 C21 123.6(10) . . ?
C17 C20 C19 116.7(10) . . ?
C19 C20 C21 119.7(9) . . ?
C15 C18 H18 119.5 . . ?
C15 C18 C19 121.0(11) . . ?
C19 C18 H18 119.5 . . ?
C31 C30 H30 120.6 . . ?
C29 C30 C31 118.8(10) . . ?
C29 C30 H30 120.6 . . ?
C18 C15 O6 122.7(11) . . ?
C18 C15 C16 120.5(11) . . ?
O6 C15 C16 116.8(10) . . ?
C20 C17 H17 118.4 . . ?
C20 C17 C16 123.1(11) . . ?
C16 C17 H17 118.4 . . ?
C30 C29 C28B 113.9(11) . . ?
C30 C29 C28A 130.7(12) . . ?
C32 C29 C30 116.3(10) . . ?
C32 C29 C28B 123.7(13) . . ?
C32 C29 C28A 112.8(11) . . ?
C28A C29 C28B 31.8(9) . . ?
C8 C9 C10 118.8(7) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C29 C32 H32 118.3 . . ?
C29 C32 C33 123.4(12) . . ?
C33 C32 H32 118.3 . . ?
C20 C19 C18 119.9(10) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O7 Cd1 C11 139.7(2) 3_665 6_565 ?
O7 Cd1 O4 163.0(2) 3_665 6_565 ?
O7 Cd1 C1 108.7(2) 3_665 . ?
O7 Cd1 O2 106.0(2) 3_665 . ?
O7 Cd1 O8 52.2(2) 3_665 3_665 ?
O7 Cd1 O1 107.4(3) 3_665 . ?
O7 Cd1 N1B 88.2(4) 3_665 . ?
O7 Cd1 N1A 82.2(3) 3_665 . ?
O4 Cd1 C11 26.6(2) 6_565 6_565 ?
O4 Cd1 C1 88.2(2) 6_565 . ?
O5 Cd1 C11 26.2(2) 6_565 6_565 ?
O5 Cd1 O7 114.3(2) 6_565 3_665 ?
O5 Cd1 O4 52.8(2) 6_565 6_565 ?
O5 Cd1 C1 127.9(2) 6_565 . ?
O5 Cd1 O2 110.0(2) 6_565 . ?
O5 Cd1 O8 83.6(2) 6_565 3_665 ?
O5 Cd1 O1 138.3(3) 6_565 . ?
O5 Cd1 N1B 105.0(4) 6_565 . ?
O5 Cd1 N1A 100.9(3) 6_565 . ?
C1 Cd1 C11 109.1(3) . 6_565 ?
O2 Cd1 C11 100.9(2) . 6_565 ?
O2 Cd1 O4 90.0(2) . 6_565 ?
O2 Cd1 C1 27.3(2) . . ?
O2 Cd1 O8 79.0(2) . 3_665 ?
O8 Cd1 C11 106.1(2) 3_665 6_565 ?
O8 Cd1 O4 128.1(2) 3_665 6_565 ?
O8 Cd1 C1 101.4(2) 3_665 . ?
O1 Cd1 C11 112.7(3) . 6_565 ?
O1 Cd1 O4 86.6(2) . 6_565 ?
O1 Cd1 C1 26.9(2) . . ?
O1 Cd1 O2 54.2(2) . . ?
O1 Cd1 O8 122.9(2) . 3_665 ?
N1B Cd1 C11 95.9(4) . 6_565 ?
N1B Cd1 O4 85.4(4) . 6_565 ?
N1B Cd1 C1 104.3(3) . . ?
N1B Cd1 O2 131.6(3) . . ?
N1B Cd1 O8 138.1(3) . 3_665 ?
N1B Cd1 O1 77.4(3) . . ?
N1B Cd1 N1A 9.4(4) . . ?
N1A Cd1 C11 95.8(3) . 6_565 ?
N1A Cd1 O4 89.2(3) . 6_565 ?
N1A Cd1 C1 113.0(3) . . ?
N1A Cd1 O2 140.3(3) . . ?
N1A Cd1 O8 130.0(3) . 3_665 ?
N1A Cd1 O1 86.1(3) . . ?
Cd2 Cd2 N2 120.1(15) 6_674 6_674 ?
Cd2 Cd2 N2 55.0(14) 6_674 . ?
Cd2 Cd2 O2W 91.9(8) 6_674 . ?
Cd2 Cd2 O2W 82.3(8) 6_674 6_674 ?
Cd2 Cd2 O1W 143.3(15) 6_674 . ?
Cd2 Cd2 O1W 33.3(14) 6_674 6_674 ?
Cd2 Cd2 O3W 96.6(5) 6_674 . ?
Cd2 Cd2 O3W 78.0(5) 6_674 6_674 ?
N2 Cd2 N2 175.06(16) 6_674 . ?
N2 Cd2 O2W 90.1(9) 6_674 . ?
N2 Cd2 O2W 93.8(9) 6_674 6_674 ?
N2 Cd2 O1W 87.3(3) 6_674 6_674 ?
N2 Cd2 O1W 88.0(3) . 6_674 ?
N2 Cd2 O3W 89.3(6) . 6_674 ?
N2 Cd2 O3W 88.5(6) 6_674 6_674 ?
N2 Cd2 O3W 86.6(6) . . ?
N2 Cd2 O3W 93.3(6) 6_674 . ?
O2W Cd2 N2 86.6(9) 6_674 . ?
O2W Cd2 N2 91.0(9) . . ?
O2W Cd2 O2W 9.7(15) . 6_674 ?
O2W Cd2 O1W 77.7(8) 6_674 6_674 ?
O2W Cd2 O1W 86.4(8) . 6_674 ?
O2W Cd2 O3W 158.4(8) 6_674 6_674 ?
O2W Cd2 O3W 167.7(8) . . ?
O2W Cd2 O3W 172.4(10) 6_674 . ?
O2W Cd2 O3W 167.4(8) . 6_674 ?
O1W Cd2 N2 96.1(3) . 6_674 ?
O1W Cd2 N2 88.8(3) . . ?
O1W Cd2 O2W 82.0(8) . . ?
O1W Cd2 O2W 90.5(8) . 6_674 ?
O1W Cd2 O1W 167.9(5) . 6_674 ?
O1W Cd2 O3W 81.0(4) 6_674 6_674 ?
O1W Cd2 O3W 110.6(4) . 6_674 ?
O1W Cd2 O3W 105.6(4) 6_674 . ?
O1W Cd2 O3W 85.8(5) . . ?
O3W Cd2 O3W 24.9(7) . 6_674 ?
C31 N2 Cd2 124.8(6) . . ?
C31 N2 Cd2 121.5(6) . 6_674 ?
C31 N2 C33 118.6(8) . . ?
Cd2 N2 Cd2 4.84(13) 6_674 . ?
C33 N2 Cd2 116.4(7) . . ?
C33 N2 Cd2 119.3(7) . 6_674 ?
C21 O7 Cd1 98.7(6) . 2_654 ?
C5 C2 C1 122.8(8) . . ?
C3B C2 C5 114.8(10) . . ?
C3B C2 C1 122.0(10) . . ?
C3A C2 C5 119.9(13) . . ?
C3A C2 C1 113.9(12) . . ?
C3A C2 C3B 26.3(12) . . ?
C11 O4 Cd1 83.6(5) . 6_665 ?
C7 C4B H4B 122.0 . . ?
C7 C4B C3B 115.9(14) . . ?
C3B C4B H4B 122.0 . . ?
C11 O5 Cd1 100.0(5) . 6_665 ?
C2 C1 Cd1 179.6(6) . . ?
O2 C1 Cd1 61.3(4) . . ?
O2 C1 C2 118.6(7) . . ?
O1 C1 Cd1 59.4(4) . . ?
O1 C1 C2 120.7(7) . . ?
O1 C1 O2 120.7(8) . . ?
C2 C3B C4B 124.3(15) . . ?
C2 C3B H3B 117.8 . . ?
C4B C3B H3B 117.8 . . ?
C8 O3 C7 115.5(6) . . ?
C1 O2 Cd1 91.4(5) . . ?
C21 O8 Cd1 89.6(6) . 2_654 ?
C15 O6 C13 119.4(7) . . ?
C1 O1 Cd1 93.7(5) . . ?
Cd2 O2W Cd2 5.75(14) . 6_674 ?
Cd2 O2W H2WA 122.4 . . ?
Cd2 O2W H2WA 117.0 6_674 . ?
Cd2 O2W H2WB 130.1 6_674 . ?
Cd2 O2W H2WB 127.2 . . ?
O2W O2W Cd2 88.0(7) 6_674 . ?
O2W O2W Cd2 82.3(7) 6_674 6_674 ?
O2W O2W H2WA 36.7 6_674 . ?
O2W O2W H2WB 122.3 6_674 . ?
H2WA O2W H2WB 102.6 . . ?
Cd2 O1W Cd2 3.34(15) . 6_674 ?
Cd2 O1W H1WA 116.6 . . ?
Cd2 O1W H1WA 119.9 6_674 . ?
Cd2 O1W H1WB 111.0 6_674 . ?
Cd2 O1W H1WB 113.2 . . ?
H1WA O1W H1WB 110.5 . . ?
C15 C16 C17 118.2(11) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C32 C33 H33 120.5 . . ?
N2 C33 C32 119.0(11) . . ?
N2 C33 H33 120.5 . . ?
Cd2 O3W Cd2 5.47(13) . 6_674 ?
O3W O3W Cd2 79.6(4) 6_674 . ?
O3W O3W Cd2 75.5(4) 6_674 6_674 ?
C29 C28B H28A 111.8 . . ?
C29 C28B H28B 111.8 . . ?
H28A C28B H28B 109.6 . . ?
C27B C28B C29 99.7(13) . . ?
C27B C28B H28A 111.8 . . ?
C27B C28B H28B 111.8 . . ?
C28B C27B H27A 109.9 . . ?
C28B C27B H27B 109.9 . . ?
C28B C27B C26B 109.0(14) . . ?
H27A C27B H27B 108.3 . . ?
C26B C27B H27A 109.9 . . ?
C26B C27B H27B 109.9 . . ?
C29 C28A H28C 109.7 . . ?
C29 C28A H28D 109.7 . . ?
H28C C28A H28D 108.2 . . ?
C27A C28A C29 109.9(12) . . ?
C27A C28A H28C 109.7 . . ?
C27A C28A H28D 109.7 . . ?
C28A C27A H27C 111.0 . . ?
C28A C27A H27D 111.0 . . ?
C28A C27A C26A 104.0(11) . . ?
H27C C27A H27D 109.0 . . ?
C26A C27A H27C 111.0 . . ?
C26A C27A H27D 111.0 . . ?
C7 C4A H4A 120.6 . . ?
C3A C4A C7 118.8(19) . . ?
C3A C4A H4A 120.6 . . ?
C2 C3A C4A 118(2) . . ?
C2 C3A H3A 120.8 . . ?
C4A C3A H3A 120.8 . . ?
C25B C26B C27B 138.7(10) . . ?
C25B C26B C23B 120.0 . . ?
C23B C26B C27B 98.1(10) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C25B C24B N1B 120.0 . . ?
N1B C24B H24B 120.0 . . ?
C24B N1B Cd1 120.6(5) . . ?
C22B N1B Cd1 119.3(5) . . ?
C22B N1B C24B 120.0 . . ?
N1B C22B H22B 120.0 . . ?
C23B C22B N1B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C26B C23B H23B 120.0 . . ?
C22B C23B C26B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C25A C26A C27A 117.3(10) . . ?
C25A C26A C23A 120.0 . . ?
C23A C26A C27A 120.7(10) . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
N1A C24A C25A 120.0 . . ?
N1A C24A H24A 120.0 . . ?
C24A N1A Cd1 119.2(5) . . ?
C24A N1A C22A 120.0 . . ?
C22A N1A Cd1 117.4(5) . . ?
N1A C22A H22A 120.0 . . ?
C23A C22A N1A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C26A C23A H23A 120.0 . . ?
C22A C23A C26A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
H4WA O4WA H4WB 115.3 . . ?
H4WC O4WB H4WD 97.5 . . ?

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
C31 C30 C29 C32 -5(2) . . . . ?
C31 C30 C29 C28B -158.8(13) . . . . ?
C31 C30 C29 C28A 168.9(16) . . . . ?
C31 N2 C33 C32 -1.6(19) . . . . ?
C10 C14 C13 C12 2.9(13) . . . . ?
C10 C14 C13 O6 -174.7(8) . . . . ?
C10 C11 O4 Cd1 179.2(7) . . . 6_665 ?
C10 C11 O5 Cd1 -179.3(6) . . . 6_665 ?
C14 C10 C11 Cd1 -1(5) . . . 6_665 ?
C14 C10 C11 O4 -175.1(8) . . . . ?
C14 C10 C11 O5 3.4(12) . . . . ?
C14 C10 C9 C8 3.2(12) . . . . ?
C14 C13 C12 C8 1.8(13) . . . . ?
C14 C13 O6 C15 -2.9(14) . . . . ?
C12 C8 C9 C10 1.8(14) . . . . ?
C12 C8 O3 C7 -146.3(9) . . . . ?
C12 C13 O6 C15 179.3(8) . . . . ?
C7 C6 C5 C2 4.7(18) . . . . ?
C7 C4B C3B C2 0(2) . . . . ?
C7 C4A C3A C2 4(3) . . . . ?
C6 C7 C4B C3B 13(2) . . . . ?
C6 C7 O3 C8 -120.9(10) . . . . ?
C6 C7 C4A C3A -19(3) . . . . ?
C6 C5 C2 C1 -179.5(10) . . . . ?
C6 C5 C2 C3B 7.6(17) . . . . ?
C6 C5 C2 C3A -21(2) . . . . ?
C11 C10 C14 C13 -179.8(7) . . . . ?
C11 C10 C9 C8 177.4(8) . . . . ?
C11 Cd1 C1 C2 0(82) 6_565 . . . ?
C11 Cd1 C1 O2 -76.6(5) 6_565 . . . ?
C11 Cd1 C1 O1 102.8(6) 6_565 . . . ?
C11 Cd1 O2 C1 110.6(5) 6_565 . . . ?
C11 Cd1 O1 C1 -87.6(6) 6_565 . . . ?
C11 Cd1 N1B C24B 36.7(6) 6_565 . . . ?
C11 Cd1 N1B C22B -144.8(5) 6_565 . . . ?
C11 Cd1 N1A C24A -13.5(5) 6_565 . . . ?
C11 Cd1 N1A C22A -172.8(5) 6_565 . . . ?
C5 C2 C1 Cd1 -85(82) . . . . ?
C5 C2 C1 O2 -8.9(14) . . . . ?
C5 C2 C1 O1 172.2(10) . . . . ?
C5 C2 C3B C4B -10(2) . . . . ?
C5 C2 C3A C4A 17(3) . . . . ?
C21 C20 C17 C16 172.2(8) . . . . ?
C21 C20 C19 C18 -173.9(8) . . . . ?
C20 C21 O7 Cd1 175.8(6) . . . 2_654 ?
C20 C21 O8 Cd1 -175.8(7) . . . 2_654 ?
C20 C17 C16 C15 1.2(14) . . . . ?
C18 C15 O6 C13 81.8(12) . . . . ?
C18 C15 C16 C17 5.1(14) . . . . ?
C30 C31 N2 Cd2 173.8(9) . . . . ?
C30 C31 N2 Cd2 169.5(10) . . . 6_674 ?
C30 C31 N2 C33 -1.5(18) . . . . ?
C30 C29 C32 C33 2(2) . . . . ?
C30 C29 C28B C27B -91.0(17) . . . . ?
C30 C29 C28A C27A 11(3) . . . . ?
C15 C18 C19 C20 2.3(14) . . . . ?
C17 C20 C19 C18 3.7(14) . . . . ?
C29 C32 C33 N2 1(2) . . . . ?
C29 C28B C27B C26B 179.5(12) . . . . ?
C29 C28A C27A C26A -177.7(14) . . . . ?
C9 C8 C12 C13 -4.3(14) . . . . ?
C9 C8 O3 C7 40.2(13) . . . . ?
C9 C10 C14 C13 -5.5(12) . . . . ?
C9 C10 C11 Cd1 -176(4) . . . 6_665 ?
C9 C10 C11 O4 10.6(12) . . . . ?
C9 C10 C11 O5 -170.8(8) . . . . ?
C32 C29 C28B C27B 117.6(17) . . . . ?
C32 C29 C28A C27A -174.6(17) . . . . ?
C19 C20 C17 C16 -5.4(14) . . . . ?
C19 C18 C15 O6 170.9(8) . . . . ?
C19 C18 C15 C16 -6.7(15) . . . . ?
Cd1 N1B C22B C23B -178.5(6) . . . . ?
Cd1 N1A C22A C23A 159.1(5) . . . . ?
Cd2 Cd2 N2 C31 -48.6(8) 6_674 . . . ?
Cd2 Cd2 N2 C33 126.8(10) 6_674 . . . ?
Cd2 Cd2 O2W O2W 8(10) 6_674 . . 6_674 ?
Cd2 Cd2 O3W O3W -42(3) 6_674 . . 6_674 ?
Cd2 N2 C33 C32 -177.3(11) . . . . ?
Cd2 N2 C33 C32 -172.8(11) 6_674 . . . ?
N2 C31 C30 C29 5(2) . . . . ?
N2 Cd2 N2 C31 -37(6) 6_674 . . . ?
N2 Cd2 N2 Cd2 12(6) 6_674 . . 6_674 ?
N2 Cd2 N2 C33 139(5) 6_674 . . . ?
N2 Cd2 O2W Cd2 55.0(14) . . . 6_674 ?
N2 Cd2 O2W Cd2 -120.2(15) 6_674 . . 6_674 ?
N2 Cd2 O2W O2W 63(10) . . . 6_674 ?
N2 Cd2 O2W O2W -112(10) 6_674 . . 6_674 ?
N2 Cd2 O1W Cd2 -171.7(7) 6_674 . . 6_674 ?
N2 Cd2 O1W Cd2 8.8(6) . . . 6_674 ?
N2 Cd2 O3W Cd2 -54.2(14) . . . 6_674 ?
N2 Cd2 O3W Cd2 120.8(15) 6_674 . . 6_674 ?
N2 Cd2 O3W O3W -96(3) . . . 6_674 ?
N2 Cd2 O3W O3W 79(3) 6_674 . . 6_674 ?
O7 C21 C20 C17 -10.0(13) . . . . ?
O7 C21 C20 C19 167.5(8) . . . . ?
O7 C21 O8 Cd1 1.0(8) . . . 2_654 ?
O7 Cd1 C1 C2 165(100) 3_665 . . . ?
O7 Cd1 C1 O2 88.8(5) 3_665 . . . ?
O7 Cd1 C1 O1 -91.8(6) 3_665 . . . ?
O7 Cd1 O2 C1 -99.8(5) 3_665 . . . ?
O7 Cd1 O1 C1 97.1(6) 3_665 . . . ?
O7 Cd1 N1B C24B -103.0(6) 3_665 . . . ?
O7 Cd1 N1B C22B 75.5(5) 3_665 . . . ?
O7 Cd1 N1A C24A -152.9(5) 3_665 . . . ?
O7 Cd1 N1A C22A 47.8(5) 3_665 . . . ?
C2 C1 O2 Cd1 -179.6(7) . . . . ?
C2 C1 O1 Cd1 179.6(7) . . . . ?
O4 C11 O5 Cd1 -0.9(10) . . . 6_665 ?
O4 Cd1 C1 C2 -17(82) 6_565 . . . ?
O4 Cd1 C1 O2 -93.4(5) 6_565 . . . ?
O4 Cd1 C1 O1 85.9(6) 6_565 . . . ?
O4 Cd1 O2 C1 86.2(5) 6_565 . . . ?
O4 Cd1 O1 C1 -92.8(6) 6_565 . . . ?
O4 Cd1 N1B C24B 61.2(6) 6_565 . . . ?
O4 Cd1 N1B C22B -120.3(5) 6_565 . . . ?
O4 Cd1 N1A C24A 12.3(5) 6_565 . . . ?
O4 Cd1 N1A C22A -147.0(5) 6_565 . . . ?
C4B C7 C6 C5 -16.3(18) . . . . ?
C4B C7 O3 C8 72.1(14) . . . . ?
C4B C7 C4A C3A 89(3) . . . . ?
O5 C11 O4 Cd1 0.7(8) . . . 6_665 ?
O5 Cd1 C1 C2 21(82) 6_565 . . . ?
O5 Cd1 C1 O2 -55.6(6) 6_565 . . . ?
O5 Cd1 C1 O1 123.7(6) 6_565 . . . ?
O5 Cd1 O2 C1 136.1(5) 6_565 . . . ?
O5 Cd1 O1 C1 -80.3(7) 6_565 . . . ?
O5 Cd1 N1B C24B 11.7(7) 6_565 . . . ?
O5 Cd1 N1B C22B -169.8(5) 6_565 . . . ?
O5 Cd1 N1A C24A -39.5(5) 6_565 . . . ?
O5 Cd1 N1A C22A 161.2(4) 6_565 . . . ?
C1 Cd1 N1B C24B 148.2(6) . . . . ?
C1 Cd1 N1B C22B -33.3(6) . . . . ?
C1 Cd1 N1A C24A 100.1(5) . . . . ?
C1 Cd1 N1A C22A -59.2(5) . . . . ?
C1 C2 C3B C4B 176.6(13) . . . . ?
C1 C2 C3A C4A 176.6(17) . . . . ?
C3B C2 C1 Cd1 87(82) . . . . ?
C3B C2 C1 O2 163.5(12) . . . . ?
C3B C2 C1 O1 -15.4(16) . . . . ?
C3B C2 C3A C4A -69(3) . . . . ?
O3 C8 C12 C13 -177.7(8) . . . . ?
O3 C8 C9 C10 174.7(8) . . . . ?
O3 C7 C6 C5 177.2(10) . . . . ?
O3 C7 C4B C3B 179.7(12) . . . . ?
O3 C7 C4A C3A 179.5(16) . . . . ?
O2 Cd1 C1 C2 76(82) . . . . ?
O2 Cd1 C1 O1 179.3(9) . . . . ?
O2 Cd1 O1 C1 -0.4(5) . . . . ?
O2 Cd1 N1B C24B 147.0(6) . . . . ?
O2 Cd1 N1B C22B -34.5(7) . . . . ?
O2 Cd1 N1A C24A 101.4(6) . . . . ?
O2 Cd1 N1A C22A -57.9(7) . . . . ?
O2 C1 O1 Cd1 0.7(9) . . . . ?
O8 C21 C20 C17 166.8(9) . . . . ?
O8 C21 C20 C19 -15.7(13) . . . . ?
O8 C21 O7 Cd1 -1.2(8) . . . 2_654 ?
O8 Cd1 C1 C2 111(82) 3_665 . . . ?
O8 Cd1 C1 O2 35.2(6) 3_665 . . . ?
O8 Cd1 C1 O1 -145.5(6) 3_665 . . . ?
O8 Cd1 O2 C1 -144.9(6) 3_665 . . . ?
O8 Cd1 O1 C1 41.4(7) 3_665 . . . ?
O8 Cd1 N1B C24B -85.6(8) 3_665 . . . ?
O8 Cd1 N1B C22B 92.9(7) 3_665 . . . ?
O8 Cd1 N1A C24A -130.3(5) 3_665 . . . ?
O8 Cd1 N1A C22A 70.4(5) 3_665 . . . ?
O6 C13 C12 C8 179.7(8) . . . . ?
O6 C15 C16 C17 -172.7(8) . . . . ?
O1 Cd1 C1 C2 -103(82) . . . . ?
O1 Cd1 C1 O2 -179.3(9) . . . . ?
O1 Cd1 O2 C1 0.4(5) . . . . ?
O1 Cd1 N1B C24B 148.7(7) . . . . ?
O1 Cd1 N1B C22B -32.8(5) . . . . ?
O1 Cd1 N1A C24A 98.9(5) . . . . ?
O1 Cd1 N1A C22A -60.4(5) . . . . ?
O1 C1 O2 Cd1 -0.7(9) . . . . ?
O2W Cd2 N2 C31 -140.2(11) . . . . ?
O2W Cd2 N2 C31 -131.6(12) 6_674 . . . ?
O2W Cd2 N2 Cd2 -91.6(7) . . . 6_674 ?
O2W Cd2 N2 Cd2 -83.0(7) 6_674 . . 6_674 ?
O2W Cd2 N2 C33 35.2(12) . . . . ?
O2W Cd2 N2 C33 43.8(11) 6_674 . . . ?
O2W Cd2 O2W Cd2 -8(10) 6_674 . . 6_674 ?
O2W Cd2 O1W Cd2 -77.8(10) 6_674 . . 6_674 ?
O2W Cd2 O1W Cd2 -82.4(10) . . . 6_674 ?
O2W Cd2 O3W Cd2 -81(7) 6_674 . . 6_674 ?
O2W Cd2 O3W Cd2 -133(5) . . . 6_674 ?
O2W Cd2 O3W O3W -123(6) 6_674 . . 6_674 ?
O2W Cd2 O3W O3W -175(4) . . . 6_674 ?
O1W Cd2 N2 C31 137.8(9) . . . . ?
O1W Cd2 N2 C31 -53.8(9) 6_674 . . . ?
O1W Cd2 N2 Cd2 -5.2(3) 6_674 . . 6_674 ?
O1W Cd2 N2 Cd2 -173.6(3) . . . 6_674 ?
O1W Cd2 N2 C33 121.6(9) 6_674 . . . ?
O1W Cd2 N2 C33 -46.8(9) . . . . ?
O1W Cd2 O2W Cd2 143.7(15) . . . 6_674 ?
O1W Cd2 O2W Cd2 -32.9(14) 6_674 . . 6_674 ?
O1W Cd2 O2W O2W 152(10) . . . 6_674 ?
O1W Cd2 O2W O2W -25(10) 6_674 . . 6_674 ?
O1W Cd2 O1W Cd2 -65.8(5) 6_674 . . 6_674 ?
O1W Cd2 O3W Cd2 32.8(14) 6_674 . . 6_674 ?
O1W Cd2 O3W Cd2 -143.2(15) . . . 6_674 ?
O1W Cd2 O3W O3W 175(3) . . . 6_674 ?
O1W Cd2 O3W O3W -9(3) 6_674 . . 6_674 ?
C16 C15 O6 C13 -100.4(10) . . . . ?
O3W Cd2 N2 C31 51.9(10) . . . . ?
O3W Cd2 N2 C31 27.2(10) 6_674 . . . ?
O3W Cd2 N2 Cd2 75.8(4) 6_674 . . 6_674 ?
O3W Cd2 N2 Cd2 100.5(4) . . . 6_674 ?
O3W Cd2 N2 C33 -132.7(10) . . . . ?
O3W Cd2 N2 C33 -157.4(10) 6_674 . . . ?
O3W Cd2 O2W Cd2 134(5) . . . 6_674 ?
O3W Cd2 O2W Cd2 -36(5) 6_674 . . 6_674 ?
O3W Cd2 O2W O2W -28(13) 6_674 . . 6_674 ?
O3W Cd2 O2W O2W 141(7) . . . 6_674 ?
O3W Cd2 O1W Cd2 95.4(9) . . . 6_674 ?
O3W Cd2 O1W Cd2 97.6(9) 6_674 . . 6_674 ?
O3W Cd2 O3W Cd2 42(3) 6_674 . . 6_674 ?
C28B C29 C32 C33 153.1(15) . . . . ?
C28B C29 C28A C27A -56.9(18) . . . . ?
C28B C27B C26B C25B -2(2) . . . . ?
C28B C27B C26B C23B 156.0(13) . . . . ?
C27B C26B C25B C24B 154.9(14) . . . . ?
C27B C26B C23B C22B -163.6(10) . . . . ?
C28A C29 C32 C33 -172.8(15) . . . . ?
C28A C29 C28B C27B 38.7(16) . . . . ?
C28A C27A C26A C25A -74.7(17) . . . . ?
C28A C27A C26A C23A 121.4(14) . . . . ?
C27A C26A C25A C24A -164.0(9) . . . . ?
C27A C26A C23A C22A 163.5(9) . . . . ?
C4A C7 C6 C5 15.3(19) . . . . ?
C4A C7 C4B C3B -74(3) . . . . ?
C4A C7 O3 C8 40.0(16) . . . . ?
C3A C2 C1 Cd1 116(82) . . . . ?
C3A C2 C1 O2 -168.1(15) . . . . ?
C3A C2 C1 O1 13.0(17) . . . . ?
C3A C2 C3B C4B 97(4) . . . . ?
C26B C25B C24B N1B 0.0 . . . . ?
C25B C26B C23B C22B 0.0 . . . . ?
C25B C24B N1B Cd1 178.5(6) . . . . ?
C25B C24B N1B C22B 0.0 . . . . ?
C24B N1B C22B C23B 0.0 . . . . ?
N1B Cd1 C1 C2 -102(82) . . . . ?
N1B Cd1 C1 O2 -178.2(6) . . . . ?
N1B Cd1 C1 O1 1.2(7) . . . . ?
N1B Cd1 O2 C1 2.4(7) . . . . ?
N1B Cd1 O1 C1 -178.8(7) . . . . ?
N1B Cd1 N1A C24A 78(3) . . . . ?
N1B Cd1 N1A C22A -82(3) . . . . ?
N1B C22B C23B C26B 0.0 . . . . ?
C23B C26B C25B C24B 0.0 . . . . ?
C26A C25A C24A N1A 0.0 . . . . ?
C25A C26A C23A C22A 0.0 . . . . ?
C25A C24A N1A Cd1 -158.7(5) . . . . ?
C25A C24A N1A C22A 0.0 . . . . ?
C24A N1A C22A C23A 0.0 . . . . ?
N1A Cd1 C1 C2 -106(82) . . . . ?
N1A Cd1 C1 O2 178.2(5) . . . . ?
N1A Cd1 C1 O1 -2.5(7) . . . . ?
N1A Cd1 O2 C1 -2.6(8) . . . . ?
N1A Cd1 O1 C1 177.7(6) . . . . ?
N1A Cd1 N1B C24B -53(3) . . . . ?
N1A Cd1 N1B C22B 125(3) . . . . ?
N1A C22A C23A C26A 0.0 . . . . ?
C23A C26A C25A C24A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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 0.000 0.000 0.330 345 88 ' '
2 0.000 0.827 0.333 16 4 ' '
3 0.173 0.173 0.000 16 4 ' '
4 0.826 1.000 0.667 16 4 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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 1426995'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2015-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H34 Cd N O17'
_chemical_formula_sum            'C48 H34 Cd N O17'
_chemical_formula_weight         1009.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.0495(13)
_cell_length_b                   11.2187(14)
_cell_length_c                   19.950(2)
_cell_angle_alpha                79.844(2)
_cell_angle_beta                 82.668(2)
_cell_angle_gamma                71.385(2)
_cell_volume                     2092.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4263
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.41
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0534 before and 0.0338 after correction.
The Ratio of minimum to maximum transmission is 0.9027.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10400
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.04
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6372
_reflns_number_total             7283
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0730P)²+2.4650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H16 of O16, All C(H,H) groups
 At 1.5 times of:
  H5 of O5, H8 of O8, H12 of O12
2.a Riding coordinates:
 O16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C30(H30), C32(H32), C37(H37), C39(H39), C12(H12A), C31(H31),
 C38(H38), C17(H17), C46(H46), C16(H16A), C18(H18), C40(H40), C27(H27),
 C19(H19), C9(H9), C10(H10), C11(H11), C44(H44), C6(H6), C45(H45), C43(H43),
 C4(H4), C25(H25), C3(H3), C24(H24)
2.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O5(H5), O12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.14892(3) 0.55877(3) 0.513847(14) 0.03030(12) Uani 1 d . . .
O8 O 0.3881(4) 0.1905(4) 1.0237(2) 0.0777(13) Uani 1 d . . .
H8 H 0.4553 0.1664 1.0474 0.117 Uiso 1 calc . . GR
O16 O -0.2850(4) 1.2231(4) 0.0452(2) 0.0729(12) Uani 1 d . . .
H16 H -0.3651 1.2769 0.0344 0.088 Uiso 1 d . . R
O14 O 0.2504(3) 0.7732(3) 0.13451(15) 0.0467(8) Uani 1 d . . .
O10 O 0.2859(3) 0.4894(3) 0.42066(15) 0.0386(7) Uani 1 d . . .
O4 O -0.6939(3) 1.4216(3) 0.59281(15) 0.0374(7) Uani 1 d . . .
O9 O 0.1489(3) 0.6836(3) 0.39332(15) 0.0393(7) Uani 1 d . . .
C33 C 0.6544(5) 0.0447(5) 0.2881(3) 0.0466(11) Uani 1 d . . .
H33 H 0.6230 -0.0264 0.2989 0.056 Uiso 1 calc . . R
O3 O -0.2742(4) 0.9983(3) 0.78645(17) 0.0514(9) Uani 1 d . . .
O5 O -0.8114(4) 1.4414(4) 0.69472(17) 0.0623(11) Uani 1 d . . .
H5 H -0.8726 1.4924 0.6716 0.093 Uiso 1 calc . . GR
O6 O -0.1337(3) 0.5619(3) 0.87432(16) 0.0472(8) Uani 1 d . . .
O1 O 0.0052(3) 0.5864(3) 0.61580(14) 0.0369(7) Uani 1 d . . .
O11 O 0.5409(4) 0.3616(3) 0.19292(17) 0.0667(12) Uani 1 d . . .
O13 O 0.8276(4) -0.1744(3) 0.3638(2) 0.0596(10) Uani 1 d . . .
C30 C 0.7394(6) 0.2586(5) 0.2607(3) 0.0562(14) Uani 1 d . . .
H30 H 0.7666 0.3320 0.2530 0.067 Uiso 1 calc . . R
C47 C 0.3834(5) 0.8937(4) 0.5317(2) 0.0389(10) Uani 1 d . . .
C36 C 0.1170(5) 0.8560(4) 0.1298(2) 0.0386(10) Uani 1 d . . .
O15 O -0.3850(4) 1.0721(4) 0.0890(2) 0.0795(13) Uani 1 d . . .
C41 C -0.1408(5) 1.0279(4) 0.0998(2) 0.0421(11) Uani 1 d . . .
C32 C 0.5723(5) 0.1537(5) 0.2517(3) 0.0527(13) Uani 1 d . . .
H32 H 0.4876 0.1552 0.2369 0.063 Uiso 1 calc . . R
O12 O 0.9999(4) -0.0865(3) 0.3484(2) 0.0581(10) Uani 1 d . . .
H12 H 1.0477 -0.1594 0.3612 0.087 Uiso 1 calc . . GR
C37 C -0.0029(5) 0.8270(4) 0.1555(2) 0.0470(12) Uani 1 d . . .
H37 H 0.0028 0.7501 0.1834 0.056 Uiso 1 calc . . R
O2 O -0.1596(4) 0.7625(3) 0.57879(16) 0.0550(10) Uani 1 d . . .
C39 C 0.1093(5) 0.9736(4) 0.0911(3) 0.0476(12) Uani 1 d . . .
H39 H 0.1912 0.9944 0.0750 0.057 Uiso 1 calc . . R
O1W O 0.0862(3) 0.3684(3) 0.52365(17) 0.0360(7) Uani 1 d . . .
C12 C -0.4708(5) 1.2286(4) 0.6512(2) 0.0348(9) Uani 1 d . . .
H12A H -0.4629 1.2542 0.6043 0.042 Uiso 1 calc . . R
C34 C 0.7822(4) 0.0394(4) 0.3085(2) 0.0376(10) Uani 1 d . . .
C31 C 0.8226(5) 0.1469(5) 0.2959(3) 0.0509(12) Uani 1 d . . .
H31 H 0.9070 0.1453 0.3110 0.061 Uiso 1 calc . . R
C42 C -0.2803(6) 1.1132(5) 0.0778(3) 0.0544(13) Uani 1 d . . .
C38 C -0.1335(5) 0.9119(5) 0.1402(3) 0.0489(12) Uani 1 d . . .
H38 H -0.2155 0.8915 0.1567 0.059 Uiso 1 calc . . R
C26 C 0.2857(4) 0.6707(4) 0.1863(2) 0.0346(9) Uani 1 d . . .
O7 O 0.4735(4) 0.3558(4) 0.9894(2) 0.0759(13) Uani 1 d . . .
C15 C -0.0037(5) 0.5015(4) 0.8991(2) 0.0385(10) Uani 1 d . . .
C17 C 0.1345(6) 0.3217(5) 0.9691(3) 0.0535(13) Uani 1 d . . .
H17 H 0.1443 0.2432 0.9961 0.064 Uiso 1 calc . . R
C46 C 0.2483(5) 0.9274(4) 0.5111(2) 0.0439(11) Uani 1 d . . .
H46 H 0.2003 1.0123 0.4971 0.053 Uiso 1 calc . . R
C13 C -0.5887(4) 1.2879(4) 0.6894(2) 0.0328(9) Uani 1 d . . .
C21 C 0.3783(6) 0.3041(5) 0.9917(3) 0.0575(14) Uani 1 d . . .
C20 C 0.2471(5) 0.3712(5) 0.9579(2) 0.0502(13) Uani 1 d . . .
C16 C 0.0081(5) 0.3870(5) 0.9410(2) 0.0450(11) Uani 1 d . . .
H16A H -0.0678 0.3545 0.9500 0.054 Uiso 1 calc . . R
C22 C 0.2387(4) 0.5841(4) 0.3762(2) 0.0308(9) Uani 1 d . . .
C18 C 0.1073(5) 0.5521(5) 0.8875(3) 0.0518(13) Uani 1 d . . .
H18 H 0.0980 0.6294 0.8594 0.062 Uiso 1 calc . . R
C40 C -0.0191(5) 1.0586(4) 0.0768(3) 0.0491(12) Uani 1 d . . .
H40 H -0.0242 1.1376 0.0514 0.059 Uiso 1 calc . . R
N1 N 0.2488(4) 0.7105(3) 0.52928(18) 0.0368(8) Uani 1 d . . .
C27 C 0.3852(5) 0.5639(4) 0.1671(2) 0.0378(10) Uani 1 d . . .
H27 H 0.4156 0.5588 0.1214 0.045 Uiso 1 calc . . R
C48 C 0.4575(6) 0.9895(5) 0.5331(3) 0.0502(12) Uani 1 d . . .
H48A H 0.5193 0.9604 0.5702 0.060 Uiso 1 calc . . R
H48B H 0.3886 1.0694 0.5418 0.060 Uiso 1 calc . . R
C19 C 0.2313(5) 0.4885(5) 0.9175(3) 0.0573(14) Uani 1 d . . .
H19 H 0.3047 0.5240 0.9107 0.069 Uiso 1 calc . . R
C14 C -0.7022(4) 1.3901(4) 0.6545(2) 0.0358(10) Uani 1 d . . .
C9 C -0.4960(5) 1.1517(4) 0.7903(2) 0.0407(10) Uani 1 d . . .
H9 H -0.5043 1.1251 0.8371 0.049 Uiso 1 calc . . R
C10 C -0.6004(5) 1.2512(4) 0.7601(2) 0.0403(10) Uani 1 d . . .
H10 H -0.6783 1.2940 0.7865 0.048 Uiso 1 calc . . R
C5 C -0.1440(4) 0.6561(4) 0.8178(2) 0.0385(10) Uani 1 d . . .
C11 C -0.3630(4) 1.1308(4) 0.6816(2) 0.0381(10) Uani 1 d . . .
H11 H -0.2815 1.0924 0.6559 0.046 Uiso 1 calc . . R
C44 C 0.4501(5) 0.7649(4) 0.5501(2) 0.0415(10) Uani 1 d . . .
H44 H 0.5412 0.7376 0.5640 0.050 Uiso 1 calc . . R
C6 C -0.1992(4) 0.7813(4) 0.8275(2) 0.0401(10) Uani 1 d . . .
H6 H -0.2204 0.8028 0.8714 0.048 Uiso 1 calc . . R
C8 C -0.3790(4) 1.0913(4) 0.7511(2) 0.0336(9) Uani 1 d . . .
C45 C 0.1848(5) 0.8345(4) 0.5115(2) 0.0424(11) Uani 1 d . . .
H45 H 0.0930 0.8596 0.4988 0.051 Uiso 1 calc . . R
C7 C -0.2228(4) 0.8749(4) 0.7713(2) 0.0370(10) Uani 1 d . . .
C43 C 0.3816(5) 0.6783(4) 0.5476(2) 0.0402(10) Uani 1 d . . .
H43 H 0.4294 0.5925 0.5592 0.048 Uiso 1 calc . . R
C29 C 0.6156(5) 0.2590(4) 0.2375(2) 0.0455(12) Uani 1 d . . .
C1 C -0.0944(4) 0.6885(4) 0.6255(2) 0.0331(9) Uani 1 d . . .
C4 C -0.1081(4) 0.6211(4) 0.7533(2) 0.0363(10) Uani 1 d . . .
H4 H -0.0685 0.5361 0.7477 0.044 Uiso 1 calc . . R
C35 C 0.8706(5) -0.0847(5) 0.3430(2) 0.0425(11) Uani 1 d . . .
C2 C -0.1325(4) 0.7162(4) 0.6970(2) 0.0303(9) Uani 1 d . . .
C25 C 0.2348(4) 0.6784(4) 0.2534(2) 0.0347(9) Uani 1 d . . .
H25 H 0.1651 0.7506 0.2652 0.042 Uiso 1 calc . . R
C28 C 0.4392(5) 0.4636(4) 0.2177(2) 0.0378(10) Uani 1 d . . .
C3 C -0.1918(4) 0.8428(4) 0.7058(2) 0.0342(9) Uani 1 d . . .
H3 H -0.2107 0.9057 0.6681 0.041 Uiso 1 calc . . R
C23 C 0.2894(4) 0.5766(4) 0.3032(2) 0.0310(9) Uani 1 d . . .
C24 C 0.3930(4) 0.4681(4) 0.2853(2) 0.0343(9) Uani 1 d . . .
H24 H 0.4303 0.4001 0.3185 0.041 Uiso 1 calc . . R
H1WA H 0.131(5) 0.328(5) 0.494(3) 0.041 Uiso 1 d . . R
H1WB H 0.117(7) 0.333(7) 0.563(4) 0.09(2) Uiso 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O10 2.265(3) . ?
Cd1 O4 2.361(3) 1_645 ?
Cd1 O9 2.560(3) . ?
Cd1 O1 2.346(3) . ?
Cd1 O1W 2.411(3) 2_566 ?
Cd1 O1W 2.383(3) . ?
Cd1 N1 2.313(4) . ?
O8 C21 1.300(6) . ?
O16 C42 1.279(6) . ?
O14 C36 1.370(5) . ?
O14 C26 1.389(5) . ?
O10 C22 1.262(5) . ?
O4 Cd1 2.361(3) 1_465 ?
O4 C14 1.220(5) . ?
O9 C22 1.261(5) . ?
C33 C32 1.378(6) . ?
C33 C34 1.377(6) . ?
O3 C8 1.387(5) . ?
O3 C7 1.388(5) . ?
O5 C14 1.309(5) . ?
O6 C15 1.375(5) . ?
O6 C5 1.392(5) . ?
O1 C1 1.284(5) . ?
O11 C29 1.392(5) . ?
O11 C28 1.387(5) . ?
O13 C35 1.207(6) . ?
C30 C31 1.391(7) . ?
C30 C29 1.380(8) . ?
C47 C46 1.384(7) . ?
C47 C48 1.495(6) . ?
C47 C44 1.389(6) . ?
C36 C37 1.362(7) . ?
C36 C39 1.391(6) . ?
O15 C42 1.259(7) . ?
C41 C42 1.491(7) . ?
C41 C38 1.390(6) . ?
C41 C40 1.376(7) . ?
C32 C29 1.357(7) . ?
O12 C35 1.311(6) . ?
C37 C38 1.388(7) . ?
O2 C1 1.234(5) . ?
C39 C40 1.366(7) . ?
O1W Cd1 2.411(3) 2_566 ?
C12 C13 1.369(6) . ?
C12 C11 1.386(6) . ?
C34 C31 1.364(7) . ?
C34 C35 1.494(6) . ?
C26 C27 1.372(6) . ?
C26 C25 1.378(6) . ?
O7 C21 1.261(7) . ?
C15 C16 1.382(6) . ?
C15 C18 1.383(7) . ?
C17 C20 1.390(8) . ?
C17 C16 1.382(7) . ?
C46 C45 1.384(6) . ?
C13 C14 1.478(6) . ?
C13 C10 1.399(6) . ?
C21 C20 1.474(7) . ?
C20 C19 1.390(7) . ?
C22 C23 1.489(6) . ?
C18 C19 1.376(7) . ?
N1 C45 1.337(6) . ?
N1 C43 1.348(6) . ?
C27 C28 1.389(6) . ?
C48 C48 1.505(9) 2_676 ?
C9 C10 1.373(6) . ?
C9 C8 1.378(6) . ?
C5 C6 1.374(6) . ?
C5 C4 1.382(6) . ?
C11 C8 1.383(6) . ?
C44 C43 1.369(6) . ?
C6 C7 1.382(6) . ?
C7 C3 1.387(6) . ?
C1 C2 1.489(6) . ?
C4 C2 1.394(6) . ?
C2 C3 1.387(6) . ?
C25 C23 1.389(6) . ?
C28 C24 1.373(6) . ?
C23 C24 1.394(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Cd1 O4 94.66(10) . 1_645 ?
O10 Cd1 O9 53.57(10) . . ?
O10 Cd1 O1 167.91(10) . . ?
O10 Cd1 O1W 84.64(11) . . ?
O10 Cd1 O1W 103.65(11) . 2_566 ?
O10 Cd1 N1 98.77(12) . . ?
O4 Cd1 O9 140.75(10) 1_645 . ?
O4 Cd1 O1W 78.74(11) 1_645 . ?
O4 Cd1 O1W 147.32(11) 1_645 2_566 ?
O1 Cd1 O4 79.96(10) . 1_645 ?
O1 Cd1 O9 135.54(9) . . ?
O1 Cd1 O1W 76.61(11) . 2_566 ?
O1 Cd1 O1W 83.70(11) . . ?
O1W Cd1 O9 115.18(11) . . ?
O1W Cd1 O9 70.30(10) 2_566 . ?
O1W Cd1 O1W 76.34(12) . 2_566 ?
N1 Cd1 O4 85.07(11) . 1_645 ?
N1 Cd1 O9 78.92(11) . . ?
N1 Cd1 O1 91.59(12) . . ?
N1 Cd1 O1W 117.81(11) . 2_566 ?
N1 Cd1 O1W 163.69(12) . . ?
C36 O14 C26 123.0(3) . . ?
C22 O10 Cd1 99.7(2) . . ?
C14 O4 Cd1 134.4(3) . 1_465 ?
C22 O9 Cd1 85.9(2) . . ?
C34 C33 C32 121.0(5) . . ?
C8 O3 C7 122.2(3) . . ?
C15 O6 C5 118.5(3) . . ?
C1 O1 Cd1 124.2(3) . . ?
C28 O11 C29 120.7(3) . . ?
C29 C30 C31 119.0(5) . . ?
C46 C47 C48 122.5(4) . . ?
C46 C47 C44 116.9(4) . . ?
C44 C47 C48 120.6(4) . . ?
O14 C36 C39 114.9(4) . . ?
C37 C36 O14 124.7(4) . . ?
C37 C36 C39 120.2(4) . . ?
C38 C41 C42 119.1(5) . . ?
C40 C41 C42 121.0(4) . . ?
C40 C41 C38 119.8(4) . . ?
C29 C32 C33 119.7(5) . . ?
C36 C37 C38 120.1(4) . . ?
C40 C39 C36 119.8(5) . . ?
Cd1 O1W Cd1 103.66(12) . 2_566 ?
C13 C12 C11 120.6(4) . . ?
C33 C34 C35 118.1(4) . . ?
C31 C34 C33 118.8(4) . . ?
C31 C34 C35 123.1(4) . . ?
C34 C31 C30 120.9(5) . . ?
O16 C42 C41 117.5(5) . . ?
O15 C42 O16 123.3(5) . . ?
O15 C42 C41 119.2(5) . . ?
C37 C38 C41 119.4(5) . . ?
C27 C26 O14 115.1(4) . . ?
C27 C26 C25 121.9(4) . . ?
C25 C26 O14 122.8(4) . . ?
O6 C15 C16 115.3(4) . . ?
O6 C15 C18 123.9(4) . . ?
C16 C15 C18 120.7(4) . . ?
C16 C17 C20 121.2(5) . . ?
C47 C46 C45 119.8(4) . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 C10 120.0(4) . . ?
C10 C13 C14 121.2(4) . . ?
O8 C21 C20 116.0(5) . . ?
O7 C21 O8 122.9(5) . . ?
O7 C21 C20 121.1(5) . . ?
C17 C20 C21 120.5(5) . . ?
C19 C20 C17 119.0(5) . . ?
C19 C20 C21 120.4(5) . . ?
C15 C16 C17 118.8(5) . . ?
O10 C22 C23 119.2(4) . . ?
O9 C22 O10 120.5(4) . . ?
O9 C22 C23 120.3(3) . . ?
C19 C18 C15 120.1(4) . . ?
C39 C40 C41 120.4(4) . . ?
C45 N1 Cd1 121.3(3) . . ?
C45 N1 C43 116.4(4) . . ?
C43 N1 Cd1 121.7(3) . . ?
C26 C27 C28 118.3(4) . . ?
C47 C48 C48 111.7(5) . 2_676 ?
C18 C19 C20 120.1(5) . . ?
O4 C14 O5 123.3(4) . . ?
O4 C14 C13 121.8(4) . . ?
O5 C14 C13 114.9(4) . . ?
C10 C9 C8 119.8(4) . . ?
C9 C10 C13 119.6(4) . . ?
C6 C5 O6 118.9(4) . . ?
C6 C5 C4 121.8(4) . . ?
C4 C5 O6 119.1(4) . . ?
C8 C11 C12 118.7(4) . . ?
C43 C44 C47 119.9(4) . . ?
C5 C6 C7 119.3(4) . . ?
C9 C8 O3 115.9(4) . . ?
C9 C8 C11 121.1(4) . . ?
C11 C8 O3 122.7(4) . . ?
N1 C45 C46 123.4(4) . . ?
C6 C7 O3 114.8(4) . . ?
C6 C7 C3 120.4(4) . . ?
C3 C7 O3 124.7(4) . . ?
N1 C43 C44 123.6(4) . . ?
C30 C29 O11 120.8(5) . . ?
C32 C29 O11 118.3(5) . . ?
C32 C29 C30 120.5(4) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 O1 123.1(4) . . ?
O2 C1 C2 119.4(4) . . ?
C5 C4 C2 118.4(4) . . ?
O13 C35 O12 123.4(4) . . ?
O13 C35 C34 123.5(4) . . ?
O12 C35 C34 113.2(4) . . ?
C4 C2 C1 122.5(4) . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 C4 120.5(4) . . ?
C26 C25 C23 118.9(4) . . ?
O11 C28 C27 113.6(4) . . ?
C24 C28 O11 124.7(4) . . ?
C24 C28 C27 121.7(4) . . ?
C7 C3 C2 119.6(4) . . ?
C25 C23 C22 119.9(4) . . ?
C25 C23 C24 120.4(4) . . ?
C24 C23 C22 119.7(4) . . ?
C28 C24 C23 118.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
