# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_nanocage-1
_database_code_depnum_ccdc_archive 'CCDC 2105319'
loop_
_audit_author_name
_audit_author_address
'Xiaoping Yang'
;Wenzhou University
China
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        nanocage-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C408 H548 Cd24 N24 Nd8 O144'
_chemical_formula_weight         11944.22

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Pnnn

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

_cell_length_a                   27.174(7)
_cell_length_b                   40.969(12)
_cell_length_c                   41.406(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     46097(23)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    19830
_cell_measurement_theta_min      1.2780
_cell_measurement_theta_max      30.7892

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11896
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7982
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            40013
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1853
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         0.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             40013
_reflns_number_gt                20859
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_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. 

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.

 Some uncoordinated solvent molecules such as EtOH, EtOEt and H2O molecules 
 were found to be badly disordered. Attempts to model the disorder were 
 unsatisfactory. The contributions to the scattering factors due to these 
 solvent molecules were removed by use of the utility SQUEEZE (Sluis and 
 Spek, 1990) in PLATON98 (Spek, 1998). PLATON98 was used as incorporated 
 in WinGX (Farrugia, 1999).,SQUEEZE
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.190 -0.020 0.012 23753 7662 ' '
2 0.250 0.250 0.750 1039 280 ' '
3 0.750 0.750 0.250 1039 283 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         40013
_refine_ls_number_parameters     1366
_refine_ls_number_restraints     1015
_refine_ls_R_factor_all          0.2066
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2359
_refine_ls_wR_factor_gt          0.2103
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.62841(3) 0.59650(2) 0.09311(2) 0.0981(3) Uani 1 1 d . . .
Nd2 Nd 0.99381(3) 0.669154(18) 0.09036(2) 0.0867(3) Uani 1 1 d . . .
Cd1 Cd 0.77341(4) 0.59383(2) 0.09345(3) 0.0862(3) Uani 1 1 d U . .
Cd2 Cd 0.87236(4) 0.56175(3) 0.01207(3) 0.1022(4) Uani 1 1 d U . .
Cd3 Cd 0.94513(4) 0.58484(2) 0.08113(3) 0.0866(3) Uani 1 1 d U . .
Cd4 Cd 0.99839(3) 0.76446(2) 0.09444(3) 0.0834(3) Uani 1 1 d U . .
Cd5 Cd 0.45253(6) 0.66412(4) 0.01733(4) 0.1518(6) Uani 1 1 d U . .
Cd6 Cd 0.49706(4) 0.62134(3) 0.08659(3) 0.1024(4) Uani 1 1 d U . .
N1 N 0.4491(5) 0.6064(3) 0.1273(3) 0.112(4) Uani 1 1 d DU . .
N2 N 0.6218(4) 0.5411(3) 0.1258(3) 0.099(4) Uani 1 1 d U . .
N3 N 0.7914(4) 0.5418(3) 0.1144(3) 0.098(4) Uani 1 1 d U . .
N4 N 0.9643(4) 0.5489(3) 0.1199(3) 0.112(4) Uani 1 1 d DU . .
N5 N 1.0781(4) 0.6592(2) 0.1221(2) 0.076(3) Uani 1 1 d U . .
N6 N 1.0760(5) 0.7766(3) 0.1141(3) 0.090(3) Uani 1 1 d U . .
O1 O 0.3671(4) 0.6810(3) 0.0346(3) 0.151(4) Uani 1 1 d U . .
O2 O 0.4298(4) 0.6448(2) 0.0660(2) 0.115(3) Uani 1 1 d U . .
O3 O 0.4674(5) 0.5697(3) 0.0565(3) 0.179(5) Uani 1 1 d DU . .
O4 O 0.5444(3) 0.5760(2) 0.0899(2) 0.112(3) Uani 1 1 d U . .
O5 O 0.6277(4) 0.5507(2) 0.0462(3) 0.120(3) Uani 1 1 d U . .
O6 O 0.7017(3) 0.5660(2) 0.0811(2) 0.094(3) Uani 1 1 d U . .
O7 O 0.8397(4) 0.5064(2) 0.0284(2) 0.111(3) Uani 1 1 d U . .
O8 O 0.9019(3) 0.5423(2) 0.0614(2) 0.092(3) Uani 1 1 d U . .
O9 O 1.0172(3) 0.5597(2) 0.0520(2) 0.097(3) Uani 1 1 d U . .
O10 O 1.0191(3) 0.6128(2) 0.08724(19) 0.084(2) Uani 1 1 d U . .
O11 O 1.0634(3) 0.6694(2) 0.0452(2) 0.101(3) Uani 1 1 d U . .
O12 O 1.0425(3) 0.71818(18) 0.08193(18) 0.079(2) Uani 1 1 d U . .
O13 O 0.5236(4) 0.6409(2) 0.0386(2) 0.111(3) Uani 1 1 d U . .
O14 O 0.5965(4) 0.6200(3) 0.0443(3) 0.117(3) Uani 1 1 d U . .
O15 O 0.3985(6) 0.6364(4) -0.0163(4) 0.205(3) Uani 1 1 d U . .
O16 O 0.4708(6) 0.6358(4) -0.0302(4) 0.206(3) Uani 1 1 d U . .
O17 O 0.5688(3) 0.6383(2) 0.1135(2) 0.097(3) Uani 1 1 d U . .
O18 O 0.6851(4) 0.6390(2) 0.0824(3) 0.119(4) Uani 1 1 d U . .
O19 O 0.7644(4) 0.6458(2) 0.0770(2) 0.111(3) Uani 1 1 d U . .
O20 O 0.6655(3) 0.6091(2) 0.1437(2) 0.096(3) Uani 1 1 d U . .
O21 O 0.7468(3) 0.6099(2) 0.1442(2) 0.095(3) Uani 1 1 d U . .
O22 O 0.8039(4) 0.5849(3) -0.0115(3) 0.125(4) Uani 1 1 d U . .
O23 O 0.7966(3) 0.5810(2) 0.0414(2) 0.092(3) Uani 1 1 d U . .
O24 O 0.9049(4) 0.5270(3) -0.0257(3) 0.137(4) Uani 1 1 d U . .
O25 O 0.9161(5) 0.5772(3) -0.0404(3) 0.161(5) Uani 1 1 d U . .
O26 O 0.8590(3) 0.6056(2) 0.1035(2) 0.078(2) Uani 1 1 d U . .
O27 O 0.9259(4) 0.6330(2) 0.1097(2) 0.106(3) Uani 1 1 d U . .
O28 O 0.9300(4) 0.7086(3) 0.0794(3) 0.117(3) Uani 1 1 d U . .
O29 O 0.9218(4) 0.7609(3) 0.0727(3) 0.124(4) Uani 1 1 d U . .
O30 O 0.9779(3) 0.69195(19) 0.14138(19) 0.085(3) Uani 1 1 d U . .
O31 O 0.9737(3) 0.7470(2) 0.1444(2) 0.086(2) Uani 1 1 d U . .
O32 O 1.0214(4) 0.7844(2) 0.0441(3) 0.112(3) Uani 1 1 d U . .
O33 O 1.0203(5) 0.7923(4) -0.0073(3) 0.186(5) Uani 1 1 d U . .
O34 O 0.9798(3) 0.8183(2) 0.1093(2) 0.091(3) Uani 1 1 d U . .
O35 O 0.9174(3) 0.6050(2) 0.0336(2) 0.091(3) Uani 1 1 d U . .
O36 O 0.9556(3) 0.6515(2) 0.0402(2) 0.101(3) Uani 1 1 d U . .
C1 C 0.3626(8) 0.7146(6) -0.0127(6) 0.233(11) Uani 1 1 d DU . .
H1A H 0.3419 0.7222 -0.0300 0.350 Uiso 1 1 calc R . .
H1B H 0.3895 0.7023 -0.0215 0.350 Uiso 1 1 calc R . .
H1C H 0.3753 0.7331 -0.0010 0.350 Uiso 1 1 calc R . .
C2 C 0.3326(7) 0.6930(5) 0.0102(5) 0.178(8) Uani 1 1 d DU . .
H2A H 0.3065 0.7055 0.0202 0.213 Uiso 1 1 calc R . .
H2B H 0.3181 0.6749 -0.0016 0.213 Uiso 1 1 calc R . .
C3 C 0.3484(7) 0.6631(4) 0.0597(5) 0.117(5) Uani 1 1 d U . .
C4 C 0.2992(7) 0.6647(4) 0.0674(4) 0.142(6) Uani 1 1 d DU . .
H4A H 0.2767 0.6758 0.0546 0.171 Uiso 1 1 calc R . .
C5 C 0.2851(7) 0.6484(4) 0.0959(4) 0.144(5) Uani 1 1 d DU . .
H5A H 0.2531 0.6513 0.1034 0.172 Uiso 1 1 calc R . .
C6 C 0.3178(6) 0.6272(4) 0.1144(5) 0.152(5) Uani 1 1 d DU . .
H6A H 0.3070 0.6145 0.1316 0.182 Uiso 1 1 calc R . .
C7 C 0.3696(6) 0.6276(5) 0.1033(5) 0.138(5) Uani 1 1 d DU . .
C8 C 0.3831(6) 0.6440(4) 0.0792(4) 0.098(4) Uani 1 1 d U . .
C9 C 0.3990(6) 0.6101(4) 0.1260(5) 0.149(7) Uani 1 1 d DU . .
H9A H 0.3815 0.5998 0.1424 0.179 Uiso 1 1 calc R . .
C10 C 0.4694(6) 0.5855(4) 0.1545(4) 0.139(6) Uani 1 1 d DU . .
H10H H 0.4449 0.5701 0.1622 0.166 Uiso 1 1 calc R . .
H10A H 0.4984 0.5736 0.1476 0.166 Uiso 1 1 calc R . .
C11 C 0.4818(9) 0.6102(5) 0.1801(5) 0.211(10) Uani 1 1 d DU . .
H11A H 0.4536 0.6235 0.1859 0.253 Uiso 1 1 calc R . .
H11B H 0.5089 0.6242 0.1737 0.253 Uiso 1 1 calc R . .
C12 C 0.4968(9) 0.5860(6) 0.2078(4) 0.229(11) Uani 1 1 d DU . .
H12B H 0.4781 0.5661 0.2051 0.343 Uiso 1 1 calc R . .
H12C H 0.5313 0.5805 0.2050 0.343 Uiso 1 1 calc R . .
C13 C 1.0103(8) 0.5978(6) 0.2568(4) 0.219(7) Uani 1 1 d DU . .
H13B H 1.0022 0.6208 0.2553 0.328 Uiso 1 1 calc R . .
H13C H 1.0445 0.5951 0.2506 0.328 Uiso 1 1 calc R . .
C14 C 0.9773(7) 0.5783(6) 0.2334(5) 0.219(7) Uani 1 1 d DU . .
H14A H 0.9767 0.5553 0.2388 0.263 Uiso 1 1 calc R . .
H14B H 0.9439 0.5867 0.2331 0.263 Uiso 1 1 calc R . .
C15 C 1.0034(8) 0.5845(6) 0.2021(4) 0.214(7) Uani 1 1 d DU . .
H15A H 1.0351 0.5736 0.2022 0.256 Uiso 1 1 calc R . .
H15B H 1.0090 0.6077 0.1994 0.256 Uiso 1 1 calc R . .
C16 C 0.9717(6) 0.5713(5) 0.1731(4) 0.172(8) Uani 1 1 d DU . .
H16A H 0.9499 0.5545 0.1812 0.207 Uiso 1 1 calc R . .
H16B H 0.9514 0.5891 0.1652 0.207 Uiso 1 1 calc R . .
C17 C 1.0003(6) 0.5574(4) 0.1448(4) 0.125(5) Uani 1 1 d DU . .
H17A H 1.0235 0.5734 0.1366 0.150 Uiso 1 1 calc R . .
H17B H 1.0185 0.5382 0.1514 0.150 Uiso 1 1 calc R . .
C18 C 0.9575(5) 0.5162(3) 0.1159(4) 0.106(5) Uani 1 1 d DU . .
H18A H 0.9784 0.5033 0.1282 0.128 Uiso 1 1 calc R . .
C19 C 0.9229(6) 0.4979(4) 0.0957(4) 0.120(5) Uani 1 1 d DU . .
C20 C 0.9230(7) 0.4630(4) 0.1042(5) 0.158(7) Uani 1 1 d DU . .
H20A H 0.9419 0.4534 0.1203 0.190 Uiso 1 1 calc R . .
C21 C 0.8921(7) 0.4479(5) 0.0853(5) 0.145(7) Uani 1 1 d U . .
H21A H 0.8887 0.4259 0.0901 0.174 Uiso 1 1 calc R . .
C22 C 0.8635(6) 0.4580(4) 0.0597(4) 0.111(5) Uani 1 1 d U . .
H22A H 0.8417 0.4439 0.0495 0.133 Uiso 1 1 calc R . .
C23 C 0.8692(6) 0.4923(4) 0.0493(4) 0.102(5) Uani 1 1 d U . .
C24 C 0.8974(5) 0.5109(4) 0.0712(4) 0.086(4) Uani 1 1 d U . .
C25 C 0.8118(5) 0.4823(4) 0.0093(4) 0.106(5) Uani 1 1 d U . .
H25A H 0.7913 0.4687 0.0230 0.128 Uiso 1 1 calc R . .
H25B H 0.8335 0.4685 -0.0033 0.128 Uiso 1 1 calc R . .
C26 C 0.7811(7) 0.5038(4) -0.0120(4) 0.160(7) Uani 1 1 d U . .
H26A H 0.7603 0.4906 -0.0254 0.240 Uiso 1 1 calc R . .
H26B H 0.8023 0.5168 -0.0254 0.240 Uiso 1 1 calc R . .
H26C H 0.7612 0.5179 0.0011 0.240 Uiso 1 1 calc R . .
C27 C 0.4548(11) 0.5544(8) 0.0037(4) 0.347(19) Uani 1 1 d DU . .
H27A H 0.4402 0.5599 -0.0167 0.521 Uiso 1 1 calc R . .
H27B H 0.4550 0.5311 0.0063 0.521 Uiso 1 1 calc R . .
H27C H 0.4879 0.5624 0.0044 0.521 Uiso 1 1 calc R . .
C28 C 0.4247(8) 0.5700(6) 0.0312(6) 0.221(10) Uani 1 1 d DU . .
H28A H 0.3970 0.5567 0.0377 0.265 Uiso 1 1 calc R . .
H28B H 0.4137 0.5919 0.0260 0.265 Uiso 1 1 calc R . .
C29 C 0.4849(7) 0.5430(6) 0.0684(5) 0.154(7) Uani 1 1 d DU . .
C30 C 0.4657(8) 0.5088(6) 0.0625(6) 0.192(9) Uani 1 1 d U . .
H30A H 0.4386 0.5057 0.0491 0.230 Uiso 1 1 calc R . .
C31 C 0.4870(9) 0.4832(6) 0.0763(6) 0.203(10) Uani 1 1 d U . .
H31A H 0.4742 0.4626 0.0721 0.243 Uiso 1 1 calc R . .
C32 C 0.5277(7) 0.4858(5) 0.0967(5) 0.157(7) Uani 1 1 d U . .
H32A H 0.5396 0.4679 0.1081 0.189 Uiso 1 1 calc R . .
C33 C 0.5506(6) 0.5182(4) 0.0990(4) 0.109(5) Uani 1 1 d U . .
C34 C 0.5286(6) 0.5451(4) 0.0869(4) 0.104(5) Uani 1 1 d DU . .
C35 C 0.5914(7) 0.5156(5) 0.1178(4) 0.130(6) Uani 1 1 d U . .
H35A H 0.5992 0.4951 0.1259 0.156 Uiso 1 1 calc R . .
C36 C 0.6589(6) 0.5344(4) 0.1502(4) 0.123(5) Uani 1 1 d U . .
H36A H 0.6878 0.5478 0.1465 0.148 Uiso 1 1 calc R . .
H36B H 0.6687 0.5116 0.1493 0.148 Uiso 1 1 calc R . .
C37 C 0.6364(6) 0.5422(4) 0.1833(4) 0.136(6) Uani 1 1 d DU . .
H37A H 0.6278 0.5652 0.1841 0.163 Uiso 1 1 calc R . .
H37B H 0.6065 0.5296 0.1861 0.163 Uiso 1 1 calc R . .
C38 C 0.6723(7) 0.5344(5) 0.2105(4) 0.166(7) Uani 1 1 d DU . .
H38A H 0.7015 0.5478 0.2082 0.199 Uiso 1 1 calc R . .
H38B H 0.6822 0.5117 0.2090 0.199 Uiso 1 1 calc R . .
C39 C 0.6492(8) 0.5405(5) 0.2437(5) 0.188(8) Uani 1 1 d U . .
H39B H 0.6341 0.5619 0.2436 0.282 Uiso 1 1 calc R . .
H39C H 0.6233 0.5246 0.2471 0.282 Uiso 1 1 calc R . .
C40 C 0.8159(7) 0.5387(5) 0.2291(3) 0.172(8) Uani 1 1 d DU . .
H40B H 0.7937 0.5572 0.2299 0.257 Uiso 1 1 calc R . .
H40C H 0.7964 0.5190 0.2309 0.257 Uiso 1 1 calc R . .
C41 C 0.8436(6) 0.5387(4) 0.1972(4) 0.145(6) Uani 1 1 d DU . .
H41A H 0.8774 0.5373 0.1942 0.173 Uiso 1 1 calc R . .
C42 C 0.8061(6) 0.5415(4) 0.1728(3) 0.128(6) Uani 1 1 d DU . .
H42A H 0.7893 0.5623 0.1750 0.154 Uiso 1 1 calc R . .
H42B H 0.7820 0.5243 0.1756 0.154 Uiso 1 1 calc R . .
C43 C 0.8291(5) 0.5389(4) 0.1388(3) 0.109(5) Uani 1 1 d DU . .
H43A H 0.8532 0.5562 0.1359 0.131 Uiso 1 1 calc R . .
H43B H 0.8458 0.5181 0.1366 0.131 Uiso 1 1 calc R . .
C44 C 0.7738(6) 0.5166(4) 0.1020(4) 0.117(5) Uani 1 1 d U . .
H44A H 0.7911 0.4977 0.1072 0.140 Uiso 1 1 calc R . .
C45 C 0.7321(5) 0.5107(3) 0.0813(3) 0.085(4) Uani 1 1 d U . .
C46 C 0.7236(6) 0.4789(4) 0.0701(4) 0.130(6) Uani 1 1 d U . .
H46A H 0.7460 0.4623 0.0745 0.156 Uiso 1 1 calc R . .
C47 C 0.6814(8) 0.4725(5) 0.0523(5) 0.171(8) Uani 1 1 d U . .
H47A H 0.6724 0.4507 0.0500 0.205 Uiso 1 1 calc R . .
C48 C 0.6524(7) 0.4944(5) 0.0381(5) 0.147(7) Uani 1 1 d U . .
H48A H 0.6289 0.4897 0.0225 0.176 Uiso 1 1 calc R . .
C49 C 0.6630(7) 0.5269(5) 0.0508(4) 0.131(6) Uani 1 1 d U . .
C50 C 0.7009(6) 0.5352(4) 0.0710(3) 0.091(4) Uani 1 1 d U . .
C51 C 0.6133(8) 0.5523(6) -0.0112(6) 0.227(11) Uani 1 1 d U . .
H51A H 0.5880 0.5493 -0.0271 0.340 Uiso 1 1 calc R . .
H51B H 0.6393 0.5368 -0.0149 0.340 Uiso 1 1 calc R . .
H51C H 0.6262 0.5740 -0.0128 0.340 Uiso 1 1 calc R . .
C52 C 0.5916(8) 0.5470(5) 0.0229(5) 0.175(8) Uani 1 1 d U . .
H52A H 0.5655 0.5626 0.0266 0.210 Uiso 1 1 calc R . .
H52B H 0.5777 0.5252 0.0243 0.210 Uiso 1 1 calc R . .
C53 C 1.0321(6) 0.5589(4) -0.0066(4) 0.150(7) Uani 1 1 d U . .
H53A H 1.0291 0.5451 -0.0252 0.226 Uiso 1 1 calc R . .
H53B H 1.0659 0.5650 -0.0038 0.226 Uiso 1 1 calc R . .
H53C H 1.0125 0.5781 -0.0095 0.226 Uiso 1 1 calc R . .
C54 C 1.0147(5) 0.5409(4) 0.0228(3) 0.099(4) Uani 1 1 d U . .
H54B H 0.9809 0.5341 0.0194 0.119 Uiso 1 1 calc R . .
H54A H 1.0345 0.5214 0.0254 0.119 Uiso 1 1 calc R . .
C55 C 1.0617(7) 0.5691(4) 0.0633(4) 0.102(5) Uani 1 1 d U . .
C56 C 1.1035(6) 0.5533(3) 0.0563(3) 0.099(5) Uani 1 1 d U . .
H56A H 1.1041 0.5366 0.0410 0.119 Uiso 1 1 calc R . .
C57 C 1.1454(6) 0.5624(4) 0.0722(4) 0.121(5) Uani 1 1 d U . .
H57A H 1.1724 0.5486 0.0713 0.145 Uiso 1 1 calc R . .
C58 C 1.1498(5) 0.5917(4) 0.0901(3) 0.106(5) Uani 1 1 d U . .
H58A H 1.1802 0.5988 0.0977 0.128 Uiso 1 1 calc R . .
C59 C 1.1057(5) 0.6101(3) 0.0963(3) 0.075(4) Uani 1 1 d U . .
C60 C 1.0627(5) 0.5959(3) 0.0817(3) 0.080(4) Uani 1 1 d U . .
C61 C 1.1117(5) 0.6373(3) 0.1150(3) 0.092(4) Uani 1 1 d U . .
H61A H 1.1429 0.6407 0.1236 0.110 Uiso 1 1 calc R . .
C62 C 1.0931(5) 0.6843(3) 0.1462(3) 0.094(4) Uani 1 1 d U . .
H62A H 1.0751 0.7045 0.1427 0.113 Uiso 1 1 calc R . .
H62B H 1.1280 0.6888 0.1445 0.113 Uiso 1 1 calc R . .
C63 C 1.0805(5) 0.6696(3) 0.1803(3) 0.098(4) Uani 1 1 d U . .
H63A H 1.0462 0.6630 0.1811 0.118 Uiso 1 1 calc R . .
H63B H 1.1008 0.6506 0.1845 0.118 Uiso 1 1 calc R . .
C64 C 1.0906(6) 0.6963(4) 0.2055(3) 0.113(5) Uani 1 1 d U . .
H64A H 1.0689 0.7148 0.2019 0.135 Uiso 1 1 calc R . .
H64B H 1.1243 0.7038 0.2038 0.135 Uiso 1 1 calc R . .
C65 C 1.0812(6) 0.6815(4) 0.2404(4) 0.125(5) Uani 1 1 d U . .
H65A H 1.0483 0.6723 0.2408 0.150 Uiso 1 1 calc R . .
H65B H 1.1042 0.6637 0.2437 0.150 Uiso 1 1 calc R . .
C66 C 1.0860(6) 0.7055(4) 0.2691(4) 0.120(5) Uani 1 1 d U . .
H66A H 1.1178 0.7162 0.2676 0.144 Uiso 1 1 calc R . .
H66B H 1.0610 0.7222 0.2668 0.144 Uiso 1 1 calc R . .
C67 C 1.0815(6) 0.6910(4) 0.3019(4) 0.116(5) Uani 1 1 d U . .
H67B H 1.1091 0.6765 0.3054 0.175 Uiso 1 1 calc R . .
H67C H 1.0517 0.6780 0.3026 0.175 Uiso 1 1 calc R . .
C68 C 0.9170(8) 0.5468(6) -0.0459(5) 0.153(8) Uani 1 1 d U . .
C69 C 0.9404(4) 0.5400(3) -0.0799(3) 0.184(8) Uani 1 1 d U . .
H69B H 0.9679 0.5255 -0.0775 0.276 Uiso 1 1 calc R . .
H69C H 0.9514 0.5602 -0.0892 0.276 Uiso 1 1 calc R . .
H69D H 0.9162 0.5302 -0.0937 0.276 Uiso 1 1 calc R . .
C70 C 1.0806(4) 0.8010(3) 0.1382(3) 0.096(4) Uani 1 1 d RDU . .
H70A H 1.0537 0.8164 0.1365 0.115 Uiso 1 1 calc R . .
H70B H 1.1113 0.8128 0.1353 0.115 Uiso 1 1 calc R . .
C71 C 1.1160(5) 0.7667(3) 0.1019(3) 0.070(4) Uani 1 1 d U . .
H71A H 1.1442 0.7778 0.1083 0.084 Uiso 1 1 calc R . .
C72 C 1.1232(6) 0.7408(4) 0.0795(4) 0.097(4) Uani 1 1 d U . .
C73 C 1.1714(6) 0.7374(4) 0.0651(4) 0.114(5) Uani 1 1 d U . .
H73A H 1.1968 0.7512 0.0714 0.137 Uiso 1 1 calc R . .
C74 C 1.1794(8) 0.7153(5) 0.0437(5) 0.164(8) Uani 1 1 d U . .
H74A H 1.2089 0.7163 0.0324 0.196 Uiso 1 1 calc R . .
C75 C 1.1476(6) 0.6900(4) 0.0360(4) 0.120(5) Uani 1 1 d U . .
H75A H 1.1575 0.6726 0.0232 0.144 Uiso 1 1 calc R . .
C76 C 1.0997(7) 0.6921(4) 0.0485(4) 0.118(5) Uani 1 1 d U . .
C77 C 1.0891(6) 0.7180(4) 0.0703(4) 0.092(4) Uani 1 1 d U . .
C78 C 1.0684(6) 0.6456(4) 0.0200(4) 0.126(6) Uani 1 1 d U . .
H78A H 1.0452 0.6281 0.0241 0.151 Uiso 1 1 calc R . .
H78B H 1.1012 0.6363 0.0212 0.151 Uiso 1 1 calc R . .
C79 C 1.0603(7) 0.6579(4) -0.0137(4) 0.160(7) Uani 1 1 d U . .
H79A H 1.0625 0.6400 -0.0286 0.240 Uiso 1 1 calc R . .
H79B H 1.0849 0.6738 -0.0189 0.240 Uiso 1 1 calc R . .
H79C H 1.0283 0.6677 -0.0152 0.240 Uiso 1 1 calc R . .
C80 C 0.4137(9) 0.6093(6) -0.0638(6) 0.240(6) Uani 1 1 d DU . .
H80A H 0.4415 0.6055 -0.0776 0.360 Uiso 1 1 calc R . .
H80B H 0.3892 0.6214 -0.0754 0.360 Uiso 1 1 calc R . .
H80C H 0.4002 0.5888 -0.0570 0.360 Uiso 1 1 calc R . .
C81 C 0.4306(10) 0.6293(6) -0.0334(6) 0.193(4) Uani 1 1 d DU . .
C82 C 0.5845(9) 0.6613(6) 0.0023(6) 0.239(11) Uani 1 1 d U . .
H82A H 0.6188 0.6597 -0.0031 0.359 Uiso 1 1 calc R . .
H82B H 0.5764 0.6835 0.0071 0.359 Uiso 1 1 calc R . .
H82C H 0.5651 0.6539 -0.0156 0.359 Uiso 1 1 calc R . .
C83 C 0.5739(7) 0.6401(4) 0.0316(4) 0.116(6) Uani 1 1 d U . .
C84 C 0.7121(6) 0.6925(4) 0.0663(4) 0.150(7) Uani 1 1 d U . .
H84A H 0.6780 0.6983 0.0684 0.225 Uiso 1 1 calc R . .
H84B H 0.7221 0.6949 0.0442 0.225 Uiso 1 1 calc R . .
H84C H 0.7316 0.7067 0.0797 0.225 Uiso 1 1 calc R . .
C85 C 0.7197(7) 0.6559(4) 0.0774(4) 0.098(5) Uani 1 1 d U . .
C86 C 0.7035(6) 0.6315(5) 0.1897(5) 0.170(7) Uani 1 1 d U . .
H86A H 0.6701 0.6341 0.1968 0.255 Uiso 1 1 calc R . .
H86B H 0.7192 0.6524 0.1887 0.255 Uiso 1 1 calc R . .
H86C H 0.7209 0.6178 0.2047 0.255 Uiso 1 1 calc R . .
C87 C 0.7041(6) 0.6163(3) 0.1575(3) 0.080(4) Uani 1 1 d U . .
C88 C 0.7329(6) 0.6071(4) 0.0120(4) 0.162(7) Uani 1 1 d DU . .
H88A H 0.7146 0.6033 0.0314 0.242 Uiso 1 1 calc R . .
H88B H 0.7152 0.5981 -0.0061 0.242 Uiso 1 1 calc R . .
H88C H 0.7373 0.6301 0.0089 0.242 Uiso 1 1 calc R . .
C89 C 0.7847(5) 0.5901(4) 0.0146(4) 0.098(5) Uani 1 1 d DU . .
C90 C 0.8551(5) 0.6579(3) 0.1299(3) 0.102(5) Uani 1 1 d U . .
H90A H 0.8201 0.6544 0.1298 0.153 Uiso 1 1 calc R . .
H90B H 0.8625 0.6779 0.1188 0.153 Uiso 1 1 calc R . .
H90C H 0.8665 0.6594 0.1518 0.153 Uiso 1 1 calc R . .
C91 C 0.8798(7) 0.6304(4) 0.1136(4) 0.112(5) Uani 1 1 d U . .
C92 C 0.9014(7) 0.6484(4) -0.0037(4) 0.167(7) Uani 1 1 d U . .
H92A H 0.9128 0.6699 -0.0090 0.251 Uiso 1 1 calc R . .
H92B H 0.8671 0.6492 0.0017 0.251 Uiso 1 1 calc R . .
H92C H 0.9062 0.6342 -0.0219 0.251 Uiso 1 1 calc R . .
C93 C 0.9287(6) 0.6361(4) 0.0236(4) 0.092(4) Uani 1 1 d U . .
C94 C 0.8541(5) 0.7263(4) 0.0600(4) 0.142(6) Uani 1 1 d DU . .
H94A H 0.8502 0.7037 0.0547 0.213 Uiso 1 1 calc R . .
H94B H 0.8476 0.7394 0.0413 0.213 Uiso 1 1 calc R . .
H94C H 0.8316 0.7321 0.0769 0.213 Uiso 1 1 calc R . .
C95 C 0.9079(5) 0.7325(5) 0.0716(4) 0.110(5) Uani 1 1 d DU . .
C96 C 0.9483(6) 0.7160(4) 0.1914(4) 0.133(6) Uani 1 1 d U . .
H96A H 0.9452 0.6935 0.1977 0.200 Uiso 1 1 calc R . .
H96B H 0.9169 0.7266 0.1933 0.200 Uiso 1 1 calc R . .
H96C H 0.9716 0.7267 0.2052 0.200 Uiso 1 1 calc R . .
C97 C 0.9661(5) 0.7179(4) 0.1561(3) 0.085(4) Uani 1 1 d U . .
C98 C 0.8976(5) 0.8116(3) 0.1338(3) 0.112(5) Uani 1 1 d U . .
H98A H 0.8700 0.8259 0.1369 0.167 Uiso 1 1 calc R . .
H98B H 0.9086 0.8036 0.1544 0.167 Uiso 1 1 calc R . .
H98C H 0.8881 0.7936 0.1204 0.167 Uiso 1 1 calc R . .
C99 C 0.9401(6) 0.8308(4) 0.1172(3) 0.090(4) Uani 1 1 d U . .
C100 C 0.9905(7) 0.7428(5) 0.0080(5) 0.174(8) Uani 1 1 d U . .
H10B H 0.9832 0.7295 0.0264 0.261 Uiso 1 1 calc R . .
H10C H 1.0139 0.7317 -0.0056 0.261 Uiso 1 1 calc R . .
H10D H 0.9609 0.7467 -0.0040 0.261 Uiso 1 1 calc R . .
C101 C 1.0110(8) 0.7734(6) 0.0185(7) 0.169(8) Uani 1 1 d U . .
C102 C 1.0799(5) 0.7847(3) 0.1711(3) 0.105(5) Uani 1 1 d DU . .
H10E H 1.0503 0.7717 0.1731 0.157 Uiso 1 1 calc R . .
H10F H 1.1079 0.7702 0.1729 0.157 Uiso 1 1 calc 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
Nd1 O18 2.369(11) . ?
Nd1 O20 2.383(9) . ?
Nd1 O14 2.400(12) . ?
Nd1 O6 2.401(8) . ?
Nd1 O4 2.437(9) . ?
Nd1 O17 2.503(9) . ?
Nd1 N2 2.650(12) . ?
Nd1 O5 2.702(9) . ?
Nd1 Cd6 3.7213(16) . ?
Nd2 O30 2.350(8) . ?
Nd2 O28 2.413(11) . ?
Nd2 O10 2.413(8) . ?
Nd2 O12 2.430(8) . ?
Nd2 O36 2.434(9) . ?
Nd2 O27 2.500(10) . ?
Nd2 O11 2.658(9) . ?
Nd2 N5 2.672(10) . ?
Nd2 Cd3 3.7187(16) . ?
Cd1 O19 2.249(9) . ?
Cd1 O23 2.306(9) . ?
Cd1 O6 2.315(8) . ?
Cd1 O21 2.319(9) . ?
Cd1 N3 2.355(12) . ?
Cd1 O26 2.410(8) . ?
Cd2 O24 2.292(9) . ?
Cd2 O22 2.305(10) . ?
Cd2 O35 2.331(9) . ?
Cd2 O8 2.333(9) . ?
Cd2 O23 2.518(8) . ?
Cd2 O7 2.526(10) . ?
Cd2 O25 2.557(13) . ?
Cd2 C89 2.653(14) . ?
Cd2 C68 2.76(2) . ?
Cd3 N4 2.237(12) . ?
Cd3 O8 2.255(9) . ?
Cd3 O35 2.264(9) . ?
Cd3 O10 2.326(9) . ?
Cd3 O27 2.359(9) . ?
Cd3 O9 2.520(8) . ?
Cd4 O29 2.272(10) . ?
Cd4 O31 2.290(8) . ?
Cd4 O12 2.303(8) . ?
Cd4 N6 2.314(12) . ?
Cd4 O32 2.324(11) . ?
Cd4 O34 2.346(8) . ?
Cd5 O33 2.186(15) 2_665 ?
Cd5 O2 2.253(10) . ?
Cd5 O15 2.321(15) . ?
Cd5 O13 2.326(10) . ?
Cd5 O16 2.337(16) . ?
Cd5 O32 2.486(10) 2_665 ?
Cd5 O1 2.526(12) . ?
Cd5 C81 2.61(2) . ?
Cd5 C101 2.75(3) 2_665 ?
Cd6 N1 2.218(13) . ?
Cd6 O2 2.235(11) . ?
Cd6 O4 2.263(10) . ?
Cd6 O13 2.260(10) . ?
Cd6 O17 2.348(9) . ?
Cd6 O3 2.585(12) . ?
N1 C9 1.372(9) . ?
N1 C10 1.517(17) . ?
N2 C35 1.370(18) . ?
N2 C36 1.454(16) . ?
N3 C44 1.248(17) . ?
N3 C43 1.443(15) . ?
N4 C18 1.362(9) . ?
N4 C17 1.465(16) . ?
N5 C61 1.311(14) . ?
N5 C62 1.489(14) . ?
N6 C71 1.265(14) . ?
N6 C70 1.416(14) . ?
O1 C3 1.370(18) . ?
O1 C2 1.464(19) . ?
O2 C8 1.381(16) . ?
O3 C29 1.29(2) . ?
O3 C28 1.56(2) . ?
O4 C34 1.341(16) . ?
O5 C49 1.381(18) . ?
O5 C52 1.385(18) . ?
O6 C50 1.331(15) . ?
O7 C23 1.312(16) . ?
O7 C25 1.475(14) . ?
O8 C24 1.355(15) . ?
O9 C55 1.352(15) . ?
O9 C54 1.436(14) . ?
O10 C60 1.393(14) . ?
O11 C76 1.363(17) . ?
O11 C78 1.434(16) . ?
O12 C77 1.353(15) . ?
O13 C83 1.399(18) . ?
O14 C83 1.154(16) . ?
O15 C81 1.16(2) . ?
O16 C81 1.13(2) . ?
O17 C99 1.300(15) 2_665 ?
O18 C85 1.185(16) . ?
O19 C85 1.282(15) . ?
O20 C87 1.229(13) . ?
O21 C87 1.309(14) . ?
O22 C89 1.220(15) . ?
O23 C89 1.212(15) . ?
O24 C68 1.21(2) . ?
O25 C68 1.27(2) . ?
O26 C91 1.237(16) . ?
O27 C91 1.266(16) . ?
O28 C95 1.193(16) . ?
O29 C95 1.222(16) . ?
O30 C97 1.268(13) . ?
O31 C97 1.302(14) . ?
O32 C101 1.19(2) . ?
O32 Cd5 2.486(10) 2_665 ?
O33 C101 1.34(2) . ?
O33 Cd5 2.186(15) 2_665 ?
O34 C99 1.237(15) . ?
O35 C93 1.374(15) . ?
O36 C93 1.185(14) . ?
C1 C2 1.533(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.374(19) . ?
C3 C8 1.46(2) . ?
C4 C5 1.408(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.46(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.480(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.26(2) . ?
C7 C9 1.42(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.505(9) . ?
C10 H10H 0.9700 . ?
C10 H10A 0.9700 . ?
C11 C12 1.57(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.55(2) 3_655 ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.541(10) . ?
C13 C12 1.55(2) 3_655 ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.500(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.571(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.518(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.466(9) . ?
C18 H18A 0.9300 . ?
C19 C24 1.340(18) . ?
C19 C20 1.470(9) . ?
C20 C21 1.30(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.38(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.480(19) . ?
C22 H22A 0.9300 . ?
C23 C24 1.412(18) . ?
C25 C26 1.499(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.540(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.415(9) . ?
C29 C30 1.52(2) . ?
C30 C31 1.32(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.39(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.47(2) . ?
C32 H32A 0.9300 . ?
C33 C35 1.357(19) . ?
C33 C34 1.354(19) . ?
C35 H35A 0.9300 . ?
C36 C37 1.533(19) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.526(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.53(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.47(2) 3_655 ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 C39 1.47(2) 3_655 ?
C40 C41 1.519(9) . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C42 1.441(19) . ?
C41 H41A 0.9300 . ?
C42 C43 1.544(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.440(19) . ?
C44 H44A 0.9300 . ?
C45 C50 1.380(17) . ?
C45 C46 1.404(18) . ?
C46 C47 1.39(2) . ?
C46 H46A 0.9300 . ?
C47 C48 1.33(2) . ?
C47 H47A 0.9300 . ?
C48 C49 1.46(2) . ?
C48 H48A 0.9300 . ?
C49 C50 1.372(19) . ?
C51 C52 1.54(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.499(19) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54B 0.9700 . ?
C54 H54A 0.9700 . ?
C55 C60 1.338(17) . ?
C55 C56 1.340(16) . ?
C56 C57 1.367(17) . ?
C56 H56A 0.9300 . ?
C57 C58 1.417(18) . ?
C57 H57A 0.9300 . ?
C58 C59 1.440(17) . ?
C58 H58A 0.9300 . ?
C59 C61 1.367(15) . ?
C59 C60 1.437(16) . ?
C61 H61A 0.9300 . ?
C62 C63 1.574(17) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.540(17) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.585(18) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.549(18) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.485(18) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C102 1.496(17) 4_565 ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 C69 1.57(2) . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 H69D 0.9600 . ?
C70 C102 1.517(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.422(18) . ?
C71 H71A 0.9300 . ?
C72 C77 1.371(18) . ?
C72 C73 1.448(18) . ?
C73 C74 1.28(2) . ?
C73 H73A 0.9300 . ?
C74 C75 1.38(2) . ?
C74 H74A 0.9300 . ?
C75 C76 1.405(18) . ?
C75 H75A 0.9300 . ?
C76 C77 1.423(19) . ?
C78 C79 1.50(2) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C81 1.569(10) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C82 C83 1.52(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C84 C85 1.58(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C86 C87 1.473(19) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C88 C89 1.574(9) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C90 C91 1.478(18) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C92 C93 1.441(19) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C94 C95 1.559(9) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C96 C97 1.542(18) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C98 C99 1.556(17) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 O17 1.300(15) 2_665 ?
C100 C101 1.44(2) . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C101 Cd5 2.75(3) 2_665 ?
C102 C67 1.496(17) 4_565 ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?

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
O18 Nd1 O20 74.3(3) . . ?
O18 Nd1 O14 77.4(4) . . ?
O20 Nd1 O14 143.7(3) . . ?
O18 Nd1 O6 78.7(3) . . ?
O20 Nd1 O6 86.8(3) . . ?
O14 Nd1 O6 109.4(3) . . ?
O18 Nd1 O4 148.6(4) . . ?
O20 Nd1 O4 121.3(3) . . ?
O14 Nd1 O4 75.7(3) . . ?
O6 Nd1 O4 125.9(3) . . ?
O18 Nd1 O17 88.9(3) . . ?
O20 Nd1 O17 80.2(3) . . ?
O14 Nd1 O17 77.1(3) . . ?
O6 Nd1 O17 164.1(3) . . ?
O4 Nd1 O17 69.3(3) . . ?
O18 Nd1 N2 140.4(4) . . ?
O20 Nd1 N2 76.5(4) . . ?
O14 Nd1 N2 138.5(4) . . ?
O6 Nd1 N2 73.5(3) . . ?
O4 Nd1 N2 70.7(4) . . ?
O17 Nd1 N2 111.7(3) . . ?
O18 Nd1 O5 112.4(3) . . ?
O20 Nd1 O5 141.9(3) . . ?
O14 Nd1 O5 70.7(4) . . ?
O6 Nd1 O5 59.7(3) . . ?
O4 Nd1 O5 73.4(3) . . ?
O17 Nd1 O5 135.5(3) . . ?
N2 Nd1 O5 76.8(4) . . ?
O18 Nd1 Cd6 114.2(3) . . ?
O20 Nd1 Cd6 114.2(2) . . ?
O14 Nd1 Cd6 58.9(2) . . ?
O6 Nd1 Cd6 157.2(2) . . ?
O4 Nd1 Cd6 36.0(2) . . ?
O17 Nd1 Cd6 38.4(2) . . ?
N2 Nd1 Cd6 101.9(2) . . ?
O5 Nd1 Cd6 97.5(2) . . ?
O30 Nd2 O28 76.7(3) . . ?
O30 Nd2 O10 118.7(3) . . ?
O28 Nd2 O10 146.6(3) . . ?
O30 Nd2 O12 84.3(3) . . ?
O28 Nd2 O12 79.1(3) . . ?
O10 Nd2 O12 128.9(3) . . ?
O30 Nd2 O36 143.8(3) . . ?
O28 Nd2 O36 74.4(3) . . ?
O10 Nd2 O36 77.9(3) . . ?
O12 Nd2 O36 110.8(3) . . ?
O30 Nd2 O27 79.1(3) . . ?
O28 Nd2 O27 85.8(3) . . ?
O10 Nd2 O27 70.1(3) . . ?
O12 Nd2 O27 159.7(3) . . ?
O36 Nd2 O27 77.4(3) . . ?
O30 Nd2 O11 139.6(3) . . ?
O28 Nd2 O11 112.1(3) . . ?
O10 Nd2 O11 76.3(3) . . ?
O12 Nd2 O11 60.6(3) . . ?
O36 Nd2 O11 72.8(3) . . ?
O27 Nd2 O11 138.8(3) . . ?
O30 Nd2 N5 77.1(3) . . ?
O28 Nd2 N5 144.2(3) . . ?
O10 Nd2 N5 68.7(3) . . ?
O12 Nd2 N5 74.3(3) . . ?
O36 Nd2 N5 137.8(3) . . ?
O27 Nd2 N5 112.6(3) . . ?
O11 Nd2 N5 74.7(3) . . ?
O30 Nd2 Cd3 113.3(2) . . ?
O28 Nd2 Cd3 110.3(2) . . ?
O10 Nd2 Cd3 37.5(2) . . ?
O12 Nd2 Cd3 161.2(2) . . ?
O36 Nd2 Cd3 58.9(2) . . ?
O27 Nd2 Cd3 38.7(2) . . ?
O11 Nd2 Cd3 100.6(2) . . ?
N5 Nd2 Cd3 102.3(2) . . ?
O19 Cd1 O23 87.9(3) . . ?
O19 Cd1 O6 107.9(3) . . ?
O23 Cd1 O6 84.9(3) . . ?
O19 Cd1 O21 88.3(3) . . ?
O23 Cd1 O21 175.7(3) . . ?
O6 Cd1 O21 94.4(3) . . ?
O19 Cd1 N3 172.8(4) . . ?
O23 Cd1 N3 94.7(4) . . ?
O6 Cd1 N3 79.1(4) . . ?
O21 Cd1 N3 89.3(4) . . ?
O19 Cd1 O26 88.1(3) . . ?
O23 Cd1 O26 86.7(3) . . ?
O6 Cd1 O26 161.6(3) . . ?
O21 Cd1 O26 95.1(3) . . ?
N3 Cd1 O26 85.3(4) . . ?
O24 Cd2 O22 106.2(4) . . ?
O24 Cd2 O35 122.1(4) . . ?
O22 Cd2 O35 105.8(3) . . ?
O24 Cd2 O8 104.6(4) . . ?
O22 Cd2 O8 142.0(3) . . ?
O35 Cd2 O8 75.2(3) . . ?
O24 Cd2 O23 147.1(4) . . ?
O22 Cd2 O23 54.2(3) . . ?
O35 Cd2 O23 90.4(3) . . ?
O8 Cd2 O23 88.1(3) . . ?
O24 Cd2 O7 76.1(4) . . ?
O22 Cd2 O7 101.5(4) . . ?
O35 Cd2 O7 139.9(3) . . ?
O8 Cd2 O7 65.2(3) . . ?
O23 Cd2 O7 82.3(3) . . ?
O24 Cd2 O25 52.8(4) . . ?
O22 Cd2 O25 85.0(4) . . ?
O35 Cd2 O25 83.8(4) . . ?
O8 Cd2 O25 131.9(4) . . ?
O23 Cd2 O25 135.4(4) . . ?
O7 Cd2 O25 127.8(4) . . ?
O24 Cd2 C89 130.2(5) . . ?
O22 Cd2 C89 27.4(4) . . ?
O35 Cd2 C89 97.1(4) . . ?
O8 Cd2 C89 115.0(4) . . ?
O23 Cd2 C89 26.9(3) . . ?
O7 Cd2 C89 93.8(4) . . ?
O25 Cd2 C89 110.1(5) . . ?
O24 Cd2 C68 25.7(5) . . ?
O22 Cd2 C68 94.5(5) . . ?
O35 Cd2 C68 105.7(5) . . ?
O8 Cd2 C68 122.3(5) . . ?
O23 Cd2 C68 148.1(5) . . ?
O7 Cd2 C68 100.8(5) . . ?
O25 Cd2 C68 27.3(4) . . ?
C89 Cd2 C68 121.8(6) . . ?
N4 Cd3 O8 82.7(4) . . ?
N4 Cd3 O35 160.1(4) . . ?
O8 Cd3 O35 78.0(3) . . ?
N4 Cd3 O10 92.6(4) . . ?
O8 Cd3 O10 150.4(3) . . ?
O35 Cd3 O10 101.7(3) . . ?
N4 Cd3 O27 103.9(4) . . ?
O8 Cd3 O27 135.4(3) . . ?
O35 Cd3 O27 93.3(3) . . ?
O10 Cd3 O27 74.1(3) . . ?
N4 Cd3 O9 84.0(4) . . ?
O8 Cd3 O9 85.2(3) . . ?
O35 Cd3 O9 89.5(3) . . ?
O10 Cd3 O9 65.3(3) . . ?
O27 Cd3 O9 138.9(3) . . ?
N4 Cd3 Nd2 117.0(3) . . ?
O8 Cd3 Nd2 160.1(2) . . ?
O35 Cd3 Nd2 82.5(2) . . ?
O10 Cd3 Nd2 39.1(2) . . ?
O27 Cd3 Nd2 41.5(3) . . ?
O9 Cd3 Nd2 98.7(2) . . ?
O29 Cd4 O31 94.0(4) . . ?
O29 Cd4 O12 109.5(3) . . ?
O31 Cd4 O12 95.7(3) . . ?
O29 Cd4 N6 171.0(4) . . ?
O31 Cd4 N6 90.9(3) . . ?
O12 Cd4 N6 77.4(4) . . ?
O29 Cd4 O32 85.0(4) . . ?
O31 Cd4 O32 177.3(3) . . ?
O12 Cd4 O32 87.0(3) . . ?
N6 Cd4 O32 89.8(4) . . ?
O29 Cd4 O34 88.2(4) . . ?
O31 Cd4 O34 89.6(3) . . ?
O12 Cd4 O34 161.0(3) . . ?
N6 Cd4 O34 84.4(4) . . ?
O32 Cd4 O34 87.8(3) . . ?
O33 Cd5 O2 142.8(5) 2_665 . ?
O33 Cd5 O15 109.5(6) 2_665 . ?
O2 Cd5 O15 101.1(5) . . ?
O33 Cd5 O13 103.3(5) 2_665 . ?
O2 Cd5 O13 75.2(4) . . ?
O15 Cd5 O13 123.5(5) . . ?
O33 Cd5 O16 86.6(6) 2_665 . ?
O2 Cd5 O16 129.6(5) . . ?
O15 Cd5 O16 52.1(5) . . ?
O13 Cd5 O16 86.5(5) . . ?
O33 Cd5 O32 54.4(4) 2_665 2_665 ?
O2 Cd5 O32 88.6(3) . 2_665 ?
O15 Cd5 O32 149.7(5) . 2_665 ?
O13 Cd5 O32 86.6(3) . 2_665 ?
O16 Cd5 O32 137.4(5) . 2_665 ?
O33 Cd5 O1 102.7(5) 2_665 . ?
O2 Cd5 O1 65.8(4) . . ?
O15 Cd5 O1 73.9(5) . . ?
O13 Cd5 O1 140.1(4) . . ?
O16 Cd5 O1 124.7(5) . . ?
O32 Cd5 O1 84.5(4) 2_665 . ?
O33 Cd5 C81 98.6(7) 2_665 . ?
O2 Cd5 C81 117.8(7) . . ?
O15 Cd5 C81 26.4(6) . . ?
O13 Cd5 C81 105.7(6) . . ?
O16 Cd5 C81 25.8(6) . . ?
O32 Cd5 C81 152.7(6) 2_665 . ?
O1 Cd5 C81 99.7(7) . . ?
O33 Cd5 C101 28.8(6) 2_665 2_665 ?
O2 Cd5 C101 114.3(6) . 2_665 ?
O15 Cd5 C101 134.0(7) . 2_665 ?
O13 Cd5 C101 94.3(5) . 2_665 ?
O16 Cd5 C101 113.6(7) . 2_665 ?
O32 Cd5 C101 25.6(5) 2_665 2_665 ?
O1 Cd5 C101 94.2(6) . 2_665 ?
C81 Cd5 C101 127.3(8) . 2_665 ?
N1 Cd6 O2 85.8(4) . . ?
N1 Cd6 O4 93.5(4) . . ?
O2 Cd6 O4 147.3(3) . . ?
N1 Cd6 O13 162.5(4) . . ?
O2 Cd6 O13 76.9(4) . . ?
O4 Cd6 O13 99.4(4) . . ?
N1 Cd6 O17 102.1(4) . . ?
O2 Cd6 O17 137.0(3) . . ?
O4 Cd6 O17 75.1(3) . . ?
O13 Cd6 O17 92.7(3) . . ?
N1 Cd6 O3 87.5(4) . . ?
O2 Cd6 O3 85.0(4) . . ?
O4 Cd6 O3 62.3(4) . . ?
O13 Cd6 O3 88.0(4) . . ?
O17 Cd6 O3 136.8(4) . . ?
N1 Cd6 Nd1 115.7(3) . . ?
O2 Cd6 Nd1 158.5(3) . . ?
O4 Cd6 Nd1 39.3(2) . . ?
O13 Cd6 Nd1 81.7(3) . . ?
O17 Cd6 Nd1 41.5(2) . . ?
O3 Cd6 Nd1 96.4(4) . . ?
C9 N1 C10 117.0(15) . . ?
C9 N1 Cd6 121.5(12) . . ?
C10 N1 Cd6 120.4(10) . . ?
C35 N2 C36 116.3(14) . . ?
C35 N2 Nd1 124.8(11) . . ?
C36 N2 Nd1 118.0(9) . . ?
C44 N3 C43 119.6(14) . . ?
C44 N3 Cd1 121.2(11) . . ?
C43 N3 Cd1 118.5(9) . . ?
C18 N4 C17 114.0(13) . . ?
C18 N4 Cd3 122.0(10) . . ?
C17 N4 Cd3 120.3(10) . . ?
C61 N5 C62 115.6(11) . . ?
C61 N5 Nd2 126.2(8) . . ?
C62 N5 Nd2 117.2(8) . . ?
C71 N6 C70 115.5(12) . . ?
C71 N6 Cd4 124.9(9) . . ?
C70 N6 Cd4 118.7(9) . . ?
C3 O1 C2 117.9(14) . . ?
C3 O1 Cd5 114.2(11) . . ?
C2 O1 Cd5 118.9(11) . . ?
C8 O2 Cd6 126.3(10) . . ?
C8 O2 Cd5 127.9(10) . . ?
Cd6 O2 Cd5 105.5(4) . . ?
C29 O3 C28 122.5(16) . . ?
C29 O3 Cd6 113.1(12) . . ?
C28 O3 Cd6 123.3(12) . . ?
C34 O4 Cd6 125.9(10) . . ?
C34 O4 Nd1 129.0(10) . . ?
Cd6 O4 Nd1 104.6(4) . . ?
C49 O5 C52 120.7(15) . . ?
C49 O5 Nd1 112.7(10) . . ?
C52 O5 Nd1 125.6(11) . . ?
C50 O6 Cd1 123.3(8) . . ?
C50 O6 Nd1 123.1(8) . . ?
Cd1 O6 Nd1 113.4(3) . . ?
C23 O7 C25 111.9(12) . . ?
C23 O7 Cd2 110.9(9) . . ?
C25 O7 Cd2 129.7(9) . . ?
C24 O8 Cd3 132.1(9) . . ?
C24 O8 Cd2 123.8(8) . . ?
Cd3 O8 Cd2 103.5(3) . . ?
C55 O9 C54 119.1(11) . . ?
C55 O9 Cd3 114.4(8) . . ?
C54 O9 Cd3 125.9(8) . . ?
C60 O10 Cd3 118.3(7) . . ?
C60 O10 Nd2 136.6(8) . . ?
Cd3 O10 Nd2 103.4(3) . . ?
C76 O11 C78 117.9(12) . . ?
C76 O11 Nd2 116.5(9) . . ?
C78 O11 Nd2 125.2(9) . . ?
C77 O12 Cd4 124.9(8) . . ?
C77 O12 Nd2 123.7(8) . . ?
Cd4 O12 Nd2 111.4(4) . . ?
C83 O13 Cd6 119.0(10) . . ?
C83 O13 Cd5 138.0(10) . . ?
Cd6 O13 Cd5 102.3(4) . . ?
C83 O14 Nd1 149.5(12) . . ?
C81 O15 Cd5 90.8(15) . . ?
C81 O16 Cd5 90.6(17) . . ?
C99 O17 Cd6 101.0(9) 2_665 . ?
C99 O17 Nd1 145.8(9) 2_665 . ?
Cd6 O17 Nd1 100.1(3) . . ?
C85 O18 Nd1 168.0(11) . . ?
C85 O19 Cd1 113.9(10) . . ?
C87 O20 Nd1 145.1(9) . . ?
C87 O21 Cd1 135.5(8) . . ?
C89 O22 Cd2 92.4(9) . . ?
C89 O23 Cd1 135.4(9) . . ?
C89 O23 Cd2 82.7(8) . . ?
Cd1 O23 Cd2 138.2(4) . . ?
C68 O24 Cd2 99.3(13) . . ?
C68 O25 Cd2 85.3(13) . . ?
C91 O26 Cd1 131.7(11) . . ?
C91 O27 Cd3 102.3(10) . . ?
C91 O27 Nd2 145.1(11) . . ?
Cd3 O27 Nd2 99.8(4) . . ?
C95 O28 Nd2 164.1(11) . . ?
C95 O29 Cd4 111.0(9) . . ?
C97 O30 Nd2 144.3(9) . . ?
C97 O31 Cd4 131.9(8) . . ?
C101 O32 Cd4 127.2(15) . . ?
C101 O32 Cd5 89.5(14) . 2_665 ?
Cd4 O32 Cd5 140.8(4) . 2_665 ?
C101 O33 Cd5 99.4(15) . 2_665 ?
C99 O34 Cd4 130.1(9) . . ?
C93 O35 Cd3 121.8(8) . . ?
C93 O35 Cd2 134.9(9) . . ?
Cd3 O35 Cd2 103.3(3) . . ?
C93 O36 Nd2 156.5(10) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 106.4(17) . . ?
O1 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O1 C3 C4 120.7(17) . . ?
O1 C3 C8 117.6(16) . . ?
C4 C3 C8 121.5(19) . . ?
C5 C4 C3 116.0(19) . . ?
C5 C4 H4A 122.0 . . ?
C3 C4 H4A 122.0 . . ?
C4 C5 C6 123.6(18) . . ?
C4 C5 H5A 118.2 . . ?
C6 C5 H5A 118.2 . . ?
C7 C6 C5 114.2(17) . . ?
C7 C6 H6A 122.9 . . ?
C5 C6 H6A 122.9 . . ?
C8 C7 C9 128.9(18) . . ?
C8 C7 C6 122(2) . . ?
C9 C7 C6 108.9(17) . . ?
C7 C8 O2 126.3(17) . . ?
C7 C8 C3 122.2(19) . . ?
O2 C8 C3 111.2(15) . . ?
N1 C9 C7 129.7(17) . . ?
N1 C9 H9A 115.1 . . ?
C7 C9 H9A 115.1 . . ?
C11 C10 N1 102.9(14) . . ?
C11 C10 H10H 111.2 . . ?
N1 C10 H10H 111.2 . . ?
C11 C10 H10A 111.2 . . ?
N1 C10 H10A 111.2 . . ?
H10H C10 H10A 109.1 . . ?
C10 C11 C12 98.5(12) . . ?
C10 C11 H11A 112.1 . . ?
C12 C11 H11A 112.1 . . ?
C10 C11 H11B 112.1 . . ?
C12 C11 H11B 112.1 . . ?
H11A C11 H11B 109.7 . . ?
C13 C12 C11 117.4(19) 3_655 . ?
C13 C12 H12B 108.0 3_655 . ?
C11 C12 H12B 108.0 . . ?
C13 C12 H12C 108.0 3_655 . ?
C11 C12 H12C 108.0 . . ?
H12B C12 H12C 107.2 . . ?
C14 C13 C12 111.0(17) . 3_655 ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 3_655 . ?
C14 C13 H13C 109.4 . . ?
C12 C13 H13C 109.4 3_655 . ?
H13B C13 H13C 108.0 . . ?
C15 C14 C13 100.5(8) . . ?
C15 C14 H14A 111.7 . . ?
C13 C14 H14A 111.7 . . ?
C15 C14 H14B 111.7 . . ?
C13 C14 H14B 111.7 . . ?
H14A C14 H14B 109.4 . . ?
C14 C15 C16 110.2(16) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 116.0(14) . . ?
C17 C16 H16A 108.3 . . ?
C15 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C15 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
N4 C17 C16 106.8(12) . . ?
N4 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
N4 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
N4 C18 C19 131.2(14) . . ?
N4 C18 H18A 114.4 . . ?
C19 C18 H18A 114.4 . . ?
C24 C19 C18 124.0(14) . . ?
C24 C19 C20 124.6(16) . . ?
C18 C19 C20 111.2(15) . . ?
C21 C20 C19 108.6(18) . . ?
C21 C20 H20A 125.7 . . ?
C19 C20 H20A 125.7 . . ?
C20 C21 C22 133(2) . . ?
C20 C21 H21A 113.5 . . ?
C22 C21 H21A 113.5 . . ?
C21 C22 C23 116.8(16) . . ?
C21 C22 H22A 121.6 . . ?
C23 C22 H22A 121.6 . . ?
O7 C23 C24 121.2(15) . . ?
O7 C23 C22 123.2(15) . . ?
C24 C23 C22 112.4(16) . . ?
C19 C24 O8 124.1(13) . . ?
C19 C24 C23 123.6(15) . . ?
O8 C24 C23 111.6(14) . . ?
O7 C25 C26 101.9(12) . . ?
O7 C25 H25A 111.4 . . ?
C26 C25 H25A 111.4 . . ?
O7 C25 H25B 111.4 . . ?
C26 C25 H25B 111.4 . . ?
H25A C25 H25B 109.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C28 O3 95.6(11) . . ?
C27 C28 H28A 112.6 . . ?
O3 C28 H28A 112.6 . . ?
C27 C28 H28B 112.6 . . ?
O3 C28 H28B 112.6 . . ?
H28A C28 H28B 110.1 . . ?
O3 C29 C34 118(2) . . ?
O3 C29 C30 126.5(18) . . ?
C34 C29 C30 115.6(19) . . ?
C31 C30 C29 121(2) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 123(2) . . ?
C30 C31 H31A 118.4 . . ?
C32 C31 H31A 118.4 . . ?
C31 C32 C33 116.4(19) . . ?
C31 C32 H32A 121.8 . . ?
C33 C32 H32A 121.8 . . ?
C35 C33 C34 129.6(16) . . ?
C35 C33 C32 108.3(18) . . ?
C34 C33 C32 121.6(16) . . ?
O4 C34 C33 126.4(15) . . ?
O4 C34 C29 112.1(17) . . ?
C33 C34 C29 121.5(18) . . ?
C33 C35 N2 124.8(17) . . ?
C33 C35 H35A 117.6 . . ?
N2 C35 H35A 117.6 . . ?
N2 C36 C37 107.8(13) . . ?
N2 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
N2 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.5 . . ?
C38 C37 C36 111.2(15) . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 111.5(16) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C40 C39 C38 114.5(16) 3_655 . ?
C40 C39 H39B 108.6 3_655 . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39C 108.6 3_655 . ?
C38 C39 H39C 108.6 . . ?
H39B C39 H39C 107.6 . . ?
C39 C40 C41 110.3(17) 3_655 . ?
C39 C40 H40B 109.6 3_655 . ?
C41 C40 H40B 109.6 . . ?
C39 C40 H40C 109.6 3_655 . ?
C41 C40 H40C 109.6 . . ?
H40B C40 H40C 108.1 . . ?
C42 C41 C40 105.1(11) . . ?
C42 C41 H41A 127.4 . . ?
C40 C41 H41A 127.4 . . ?
C41 C42 C43 110.4(13) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
N3 C43 C42 110.1(11) . . ?
N3 C43 H43A 109.6 . . ?
C42 C43 H43A 109.6 . . ?
N3 C43 H43B 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.2 . . ?
N3 C44 C45 133.1(16) . . ?
N3 C44 H44A 113.4 . . ?
C45 C44 H44A 113.4 . . ?
C50 C45 C46 118.1(15) . . ?
C50 C45 C44 123.1(14) . . ?
C46 C45 C44 118.7(15) . . ?
C47 C46 C45 119.2(17) . . ?
C47 C46 H46A 120.4 . . ?
C45 C46 H46A 120.4 . . ?
C48 C47 C46 126(2) . . ?
C48 C47 H47A 116.8 . . ?
C46 C47 H47A 116.8 . . ?
C47 C48 C49 110.0(19) . . ?
C47 C48 H48A 125.0 . . ?
C49 C48 H48A 125.0 . . ?
C50 C49 O5 115.5(17) . . ?
C50 C49 C48 126.5(19) . . ?
O5 C49 C48 117.3(18) . . ?
O6 C50 C49 116.0(14) . . ?
O6 C50 C45 125.7(14) . . ?
C49 C50 C45 118.0(16) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O5 C52 C51 110.6(17) . . ?
O5 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
O5 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O9 C54 C53 113.7(13) . . ?
O9 C54 H54B 108.8 . . ?
C53 C54 H54B 108.8 . . ?
O9 C54 H54A 108.8 . . ?
C53 C54 H54A 108.8 . . ?
H54B C54 H54A 107.7 . . ?
C60 C55 C56 120.2(15) . . ?
C60 C55 O9 116.7(15) . . ?
C56 C55 O9 123.1(14) . . ?
C55 C56 C57 117.9(14) . . ?
C55 C56 H56A 121.0 . . ?
C57 C56 H56A 121.0 . . ?
C56 C57 C58 123.8(14) . . ?
C56 C57 H57A 118.1 . . ?
C58 C57 H57A 118.1 . . ?
C57 C58 C59 117.7(13) . . ?
C57 C58 H58A 121.1 . . ?
C59 C58 H58A 121.1 . . ?
C61 C59 C60 131.7(12) . . ?
C61 C59 C58 115.3(12) . . ?
C60 C59 C58 112.9(11) . . ?
C55 C60 O10 118.9(13) . . ?
C55 C60 C59 126.1(14) . . ?
O10 C60 C59 114.9(11) . . ?
N5 C61 C59 126.9(12) . . ?
N5 C61 H61A 116.5 . . ?
C59 C61 H61A 116.5 . . ?
N5 C62 C63 106.0(10) . . ?
N5 C62 H62A 110.5 . . ?
C63 C62 H62A 110.5 . . ?
N5 C62 H62B 110.5 . . ?
C63 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?
C64 C63 C62 107.3(11) . . ?
C64 C63 H63A 110.3 . . ?
C62 C63 H63A 110.3 . . ?
C64 C63 H63B 110.3 . . ?
C62 C63 H63B 110.3 . . ?
H63A C63 H63B 108.5 . . ?
C63 C64 C65 108.5(12) . . ?
C63 C64 H64A 110.0 . . ?
C65 C64 H64A 110.0 . . ?
C63 C64 H64B 110.0 . . ?
C65 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C66 C65 C64 116.2(13) . . ?
C66 C65 H65A 108.2 . . ?
C64 C65 H65A 108.2 . . ?
C66 C65 H65B 108.2 . . ?
C64 C65 H65B 108.2 . . ?
H65A C65 H65B 107.4 . . ?
C67 C66 C65 116.1(13) . . ?
C67 C66 H66A 108.3 . . ?
C65 C66 H66A 108.3 . . ?
C67 C66 H66B 108.3 . . ?
C65 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C66 C67 C102 114.8(12) . 4_565 ?
C66 C67 H67B 108.6 . . ?
C102 C67 H67B 108.6 4_565 . ?
C66 C67 H67C 108.6 . . ?
C102 C67 H67C 108.6 4_565 . ?
H67B C67 H67C 107.5 . . ?
O24 C68 O25 122(2) . . ?
O24 C68 C69 128(2) . . ?
O25 C68 C69 110.1(18) . . ?
O24 C68 Cd2 55.0(11) . . ?
O25 C68 Cd2 67.4(12) . . ?
C69 C68 Cd2 176.4(14) . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C69 H69D 109.5 . . ?
H69B C69 H69D 109.5 . . ?
H69C C69 H69D 109.5 . . ?
N6 C70 C102 108.8(10) . . ?
N6 C70 H70A 109.9 . . ?
C102 C70 H70A 109.9 . . ?
N6 C70 H70B 109.9 . . ?
C102 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
N6 C71 C72 128.2(13) . . ?
N6 C71 H71A 115.9 . . ?
C72 C71 H71A 115.9 . . ?
C77 C72 C71 126.6(14) . . ?
C77 C72 C73 115.6(15) . . ?
C71 C72 C73 117.8(15) . . ?
C74 C73 C72 120.3(19) . . ?
C74 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
C73 C74 C75 125(2) . . ?
C73 C74 H74A 117.3 . . ?
C75 C74 H74A 117.3 . . ?
C74 C75 C76 116.7(17) . . ?
C74 C75 H75A 121.7 . . ?
C76 C75 H75A 121.7 . . ?
O11 C76 C75 126.4(16) . . ?
O11 C76 C77 115.3(16) . . ?
C75 C76 C77 117.8(17) . . ?
O12 C77 C72 122.0(14) . . ?
O12 C77 C76 114.8(15) . . ?
C72 C77 C76 123.2(16) . . ?
O11 C78 C79 115.8(14) . . ?
O11 C78 H78A 108.3 . . ?
C79 C78 H78A 108.3 . . ?
O11 C78 H78B 108.3 . . ?
C79 C78 H78B 108.3 . . ?
H78A C78 H78B 107.4 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O16 C81 O15 126(3) . . ?
O16 C81 C80 120(3) . . ?
O15 C81 C80 114(2) . . ?
O16 C81 Cd5 63.6(14) . . ?
O15 C81 Cd5 62.8(13) . . ?
C80 C81 Cd5 176(2) . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O14 C83 O13 116.3(17) . . ?
O14 C83 C82 132(2) . . ?
O13 C83 C82 109.7(17) . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O18 C85 O19 124.4(15) . . ?
O18 C85 C84 120.0(15) . . ?
O19 C85 C84 115.3(16) . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O20 C87 O21 121.0(12) . . ?
O20 C87 C86 120.7(14) . . ?
O21 C87 C86 118.3(14) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O23 C89 O22 130.0(14) . . ?
O23 C89 C88 116.0(14) . . ?
O22 C89 C88 113.4(14) . . ?
O23 C89 Cd2 70.3(8) . . ?
O22 C89 Cd2 60.2(8) . . ?
C88 C89 Cd2 173.6(12) . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O26 C91 O27 118.6(16) . . ?
O26 C91 C90 125.0(17) . . ?
O27 C91 C90 116.3(16) . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O36 C93 O35 117.1(14) . . ?
O36 C93 C92 125.8(16) . . ?
O35 C93 C92 116.5(14) . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O28 C95 O29 128.0(14) . . ?
O28 C95 C94 114.9(16) . . ?
O29 C95 C94 117.1(15) . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O30 C97 O31 123.4(13) . . ?
O30 C97 C96 119.4(13) . . ?
O31 C97 C96 116.7(12) . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O34 C99 O17 122.1(14) . 2_665 ?
O34 C99 C98 123.8(14) . . ?
O17 C99 C98 114.0(14) 2_665 . ?
C101 C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C101 C100 H10D 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
O32 C101 O33 117(2) . . ?
O32 C101 C100 134(2) . . ?
O33 C101 C100 110(2) . . ?
O32 C101 Cd5 64.9(13) . 2_665 ?
O33 C101 Cd5 51.8(11) . 2_665 ?
C100 C101 Cd5 161.2(19) . 2_665 ?
C67 C102 C70 112.4(11) 4_565 . ?
C67 C102 H10E 109.1 4_565 . ?
C70 C102 H10E 109.1 . . ?
C67 C102 H10F 109.1 4_565 . ?
C70 C102 H10F 109.1 . . ?
H10E C102 H10F 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.352
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.130
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
