# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2116077'
loop_
_audit_author_name
_audit_author_address
'Xiaoping Yang'
;Wenzhou University
China
;
_audit_update_record             
;
2021-10-16 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        nanocluster-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C129 H100 Cd6 Eu2 N10 O33 S4'
_chemical_formula_weight         3424.75

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'
Eu Eu -0.1578 3.6682 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.541(6)
_cell_length_b                   31.199(11)
_cell_length_c                   14.971(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.775(6)
_cell_angle_gamma                90.00
_cell_volume                     7223(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    11930
_cell_measurement_theta_min      1.2690
_cell_measurement_theta_max      30.8900

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3372
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7511
_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            21572
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12552
_reflns_number_gt                8449
_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).
;

_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)+(0.1527P)²+131.1731P] 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         12552
_refine_ls_number_parameters     847
_refine_ls_number_restraints     580
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.2014
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.005
_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
Eu1 Eu 0.06947(5) 0.41198(2) 0.11788(5) 0.0298(2) Uani 1 1 d U . .
Cd1 Cd -0.10324(8) 0.49027(4) 0.01094(8) 0.0435(3) Uani 1 1 d U . .
Cd2 Cd 0.20739(8) 0.40028(4) 0.37426(8) 0.0376(3) Uani 1 1 d DU . .
Cd3 Cd 0.22198(8) 0.31737(4) 0.21813(8) 0.0409(3) Uani 1 1 d DU . .
S1 S 0.2347(3) 0.22726(15) 0.1672(3) 0.0548(12) Uani 1 1 d U . .
S2 S 0.2789(3) 0.38266(16) 0.5759(3) 0.0562(12) Uani 1 1 d U . .
N1 N 0.2554(9) 0.2732(5) 0.3522(10) 0.047(3) Uani 1 1 d U . .
N2 N 0.3379(9) 0.3064(5) 0.1669(10) 0.047(3) Uani 1 1 d U . .
N3 N 0.1015(9) 0.3900(5) 0.4383(9) 0.042(3) Uani 1 1 d U . .
N4 N 0.2800(9) 0.4600(4) 0.4530(9) 0.043(3) Uani 1 1 d U . .
O1 O 0.4454(11) 0.4152(5) 0.3909(12) 0.087(5) Uani 1 1 d U . .
H1A H 0.4907 0.4286 0.4143 0.130 Uiso 1 1 calc R . .
O2 O 0.3048(7) 0.3631(4) 0.3388(7) 0.045(3) Uani 1 1 d U . .
O3 O 0.1960(7) 0.3737(3) 0.1214(7) 0.040(3) Uani 1 1 d U . .
O4 O 0.1367(7) 0.4411(4) 0.0185(7) 0.045(3) Uani 1 1 d U . .
O5 O 0.0791(8) 0.2909(4) 0.1372(8) 0.050(3) Uani 1 1 d U . .
H5A H 0.0804 0.2660 0.1206 0.060 Uiso 1 1 calc R . .
O6 O 0.1129(7) 0.3583(3) 0.2554(7) 0.037(2) Uani 1 1 d U . .
O7 O 0.1589(7) 0.4482(3) 0.2557(6) 0.036(2) Uani 1 1 d U . .
O8 O 0.0398(7) 0.4868(3) 0.1082(7) 0.037(2) Uani 1 1 d U . .
O9 O -0.2236(9) 0.4693(5) -0.1167(10) 0.066(4) Uani 1 1 d U . .
O10 O -0.0602(7) 0.4231(3) -0.0116(7) 0.043(3) Uani 1 1 d U . .
O11 O 0.0124(8) 0.3507(4) 0.0340(8) 0.053(3) Uani 1 1 d U . .
O12 O -0.1413(8) 0.4665(4) 0.1318(9) 0.060(3) Uani 1 1 d U . .
O13 O -0.0361(7) 0.4170(4) 0.1893(8) 0.046(3) Uani 1 1 d U . .
C1 C 0.4501(14) 0.3791(8) 0.4384(16) 0.070(6) Uani 1 1 d U . .
C2 C 0.5255(15) 0.3670(8) 0.5125(17) 0.076(6) Uani 1 1 d U . .
H2A H 0.5749 0.3836 0.5250 0.091 Uiso 1 1 calc R . .
C3 C 0.5294(17) 0.3313(9) 0.5673(19) 0.089(7) Uani 1 1 d U . .
H3A H 0.5770 0.3266 0.6226 0.107 Uiso 1 1 calc R . .
C4 C 0.4599(14) 0.3016(7) 0.5390(15) 0.069(6) Uani 1 1 d U . .
H4A H 0.4639 0.2761 0.5725 0.083 Uiso 1 1 calc R . .
C5 C 0.3859(12) 0.3107(6) 0.4609(12) 0.054(5) Uani 1 1 d U . .
C6 C 0.3792(12) 0.3506(6) 0.4120(13) 0.051(4) Uani 1 1 d U . .
C7 C 0.3234(12) 0.2772(6) 0.4296(13) 0.056(5) Uani 1 1 d U . .
H7A H 0.3328 0.2543 0.4717 0.068 Uiso 1 1 calc R . .
C8 C 0.2070(11) 0.2333(6) 0.3403(12) 0.046(4) Uani 1 1 d U . .
C9 C 0.1726(13) 0.2201(7) 0.4061(14) 0.062(5) Uani 1 1 d U . .
H9A H 0.1813 0.2366 0.4604 0.075 Uiso 1 1 calc R . .
C10 C 0.1246(14) 0.1823(7) 0.3937(16) 0.069(6) Uani 1 1 d U . .
H10A H 0.1006 0.1734 0.4381 0.083 Uiso 1 1 calc R . .
C11 C 0.1141(15) 0.1582(8) 0.3101(16) 0.072(6) Uani 1 1 d U . .
H11A H 0.0813 0.1332 0.2989 0.087 Uiso 1 1 calc R . .
C12 C 0.1507(14) 0.1705(7) 0.2457(16) 0.070(6) Uani 1 1 d U . .
H12A H 0.1455 0.1535 0.1929 0.084 Uiso 1 1 calc R . .
C13 C 0.1956(13) 0.2087(6) 0.2604(14) 0.058(5) Uani 1 1 d U . .
C14 C 0.3493(13) 0.2321(6) 0.2265(13) 0.056(5) Uani 1 1 d U . .
C15 C 0.3974(13) 0.1989(7) 0.2799(14) 0.062(5) Uani 1 1 d U . .
H15A H 0.3715 0.1732 0.2864 0.074 Uiso 1 1 calc R . .
C16 C 0.4794(12) 0.2044(7) 0.3206(17) 0.082(7) Uani 1 1 d DU . .
H16A H 0.5101 0.1825 0.3602 0.099 Uiso 1 1 calc R . .
C17 C 0.5257(16) 0.2389(8) 0.3117(18) 0.082(7) Uani 1 1 d U . .
H17A H 0.5855 0.2398 0.3406 0.098 Uiso 1 1 calc R . .
C18 C 0.4792(15) 0.2729(8) 0.2573(16) 0.076(6) Uani 1 1 d U . .
H18A H 0.5073 0.2974 0.2482 0.091 Uiso 1 1 calc R . .
C19 C 0.3888(12) 0.2694(6) 0.2164(13) 0.054(5) Uani 1 1 d U . .
C20 C 0.3583(12) 0.3294(6) 0.1107(12) 0.049(4) Uani 1 1 d U . .
H20A H 0.4091 0.3217 0.1014 0.059 Uiso 1 1 calc R . .
C21 C 0.3148(11) 0.3659(5) 0.0583(12) 0.042(4) Uani 1 1 d U . .
C22 C 0.3536(13) 0.3843(7) -0.0047(14) 0.062(5) Uani 1 1 d U . .
H22A H 0.4024 0.3714 -0.0099 0.074 Uiso 1 1 calc R . .
C23 C 0.3216(13) 0.4195(7) -0.0562(15) 0.065(5) Uani 1 1 d U . .
H23A H 0.3489 0.4306 -0.0958 0.078 Uiso 1 1 calc R . .
C24 C 0.2460(12) 0.4403(6) -0.0513(13) 0.055(5) Uani 1 1 d U . .
H24A H 0.2241 0.4648 -0.0871 0.067 Uiso 1 1 calc R . .
C25 C 0.2073(10) 0.4234(5) 0.0066(10) 0.036(3) Uani 1 1 d U . .
C26 C 0.2397(10) 0.3867(5) 0.0660(11) 0.038(4) Uani 1 1 d U . .
C27 C 0.0393(11) 0.2930(5) 0.2028(12) 0.046(4) Uani 1 1 d U . .
C28 C -0.0186(13) 0.2620(7) 0.2128(15) 0.063(5) Uani 1 1 d U . .
H28A H -0.0316 0.2387 0.1714 0.076 Uiso 1 1 calc R . .
C29 C -0.0562(15) 0.2643(8) 0.2795(16) 0.070(6) Uani 1 1 d U . .
H29A H -0.0943 0.2432 0.2838 0.084 Uiso 1 1 calc R . .
C30 C -0.0371(13) 0.2977(7) 0.3389(15) 0.064(5) Uani 1 1 d U . .
H30A H -0.0634 0.2992 0.3843 0.077 Uiso 1 1 calc R . .
C31 C 0.0206(11) 0.3313(6) 0.3380(12) 0.046(4) Uani 1 1 d U . .
C32 C 0.0602(12) 0.3280(6) 0.2673(13) 0.051(4) Uani 1 1 d U . .
C33 C 0.0409(12) 0.3612(6) 0.4172(13) 0.055(5) Uani 1 1 d U . .
H33A H 0.0078 0.3597 0.4559 0.066 Uiso 1 1 calc R . .
C34 C 0.1122(11) 0.4141(6) 0.5185(12) 0.045(4) Uani 1 1 d U . .
C35 C 0.0461(14) 0.4380(7) 0.5334(14) 0.064(5) Uani 1 1 d U . .
H35A H -0.0096 0.4372 0.4882 0.077 Uiso 1 1 calc R . .
C36 C 0.0629(16) 0.4622(8) 0.6130(17) 0.080(7) Uani 1 1 d U . .
H36A H 0.0187 0.4786 0.6205 0.096 Uiso 1 1 calc R . .
C37 C 0.1433(17) 0.4631(8) 0.6827(18) 0.083(7) Uani 1 1 d U . .
H37A H 0.1527 0.4790 0.7381 0.100 Uiso 1 1 calc R . .
C38 C 0.2138(16) 0.4395(8) 0.6701(16) 0.079(6) Uani 1 1 d U . .
H38A H 0.2694 0.4408 0.7152 0.095 Uiso 1 1 calc R . .
C39 C 0.1959(13) 0.4154(6) 0.5907(13) 0.055(5) Uani 1 1 d U . .
C40 C 0.3640(13) 0.4213(6) 0.6005(13) 0.056(5) Uani 1 1 d U . .
C41 C 0.4401(16) 0.4143(8) 0.6796(17) 0.081(7) Uani 1 1 d U . .
H41A H 0.4451 0.3907 0.7190 0.097 Uiso 1 1 calc R . .
C42 C 0.5077(17) 0.4433(8) 0.6980(17) 0.088(7) Uani 1 1 d DU . .
H42A H 0.5581 0.4391 0.7506 0.105 Uiso 1 1 calc R . .
C43 C 0.5011(17) 0.4781(8) 0.6395(18) 0.088(7) Uani 1 1 d U . .
H43A H 0.5467 0.4975 0.6537 0.105 Uiso 1 1 calc R . .
C44 C 0.4270(12) 0.4846(7) 0.5591(14) 0.061(5) Uani 1 1 d U . .
H44A H 0.4239 0.5075 0.5182 0.074 Uiso 1 1 calc R . .
C45 C 0.3565(12) 0.4558(6) 0.5404(13) 0.052(4) Uani 1 1 d U . .
C46 C 0.2490(11) 0.4971(6) 0.4365(12) 0.048(4) Uani 1 1 d U . .
H46A H 0.2759 0.5177 0.4825 0.058 Uiso 1 1 calc R . .
C47 C 0.1765(11) 0.5120(6) 0.3548(11) 0.045(4) Uani 1 1 d U . .
C48 C 0.1508(13) 0.5547(7) 0.3600(14) 0.061(5) Uani 1 1 d U . .
H48A H 0.1804 0.5711 0.4135 0.073 Uiso 1 1 calc R . .
C49 C 0.0833(12) 0.5723(6) 0.2883(13) 0.057(5) Uani 1 1 d U . .
H49A H 0.0622 0.5991 0.2965 0.068 Uiso 1 1 calc R . .
C50 C 0.0453(13) 0.5498(6) 0.2010(13) 0.055(5) Uani 1 1 d U . .
H50A H 0.0031 0.5631 0.1500 0.066 Uiso 1 1 calc R . .
C51 C 0.0702(11) 0.5082(6) 0.1907(11) 0.042(4) Uani 1 1 d U . .
C52 C 0.1372(10) 0.4879(5) 0.2700(10) 0.038(4) Uani 1 1 d U . .
C53 C -0.2419(14) 0.4322(7) -0.1516(15) 0.067(5) Uani 1 1 d U . .
H53A H -0.2933 0.4295 -0.2035 0.080 Uiso 1 1 calc R . .
C54 C -0.1933(13) 0.3940(7) -0.1212(15) 0.062(5) Uani 1 1 d U . .
C55 C -0.2370(15) 0.3561(8) -0.1690(17) 0.080(7) Uani 1 1 d U . .
H55A H -0.2891 0.3581 -0.2201 0.096 Uiso 1 1 calc R . .
C56 C -0.2008(18) 0.3169(9) -0.138(2) 0.096(8) Uani 1 1 d U . .
H56A H -0.2321 0.2921 -0.1629 0.115 Uiso 1 1 calc R . .
C57 C -0.1148(15) 0.3133(7) -0.0679(16) 0.074(6) Uani 1 1 d U . .
H57A H -0.0904 0.2866 -0.0469 0.089 Uiso 1 1 calc R . .
C58 C -0.0697(11) 0.3507(5) -0.0325(12) 0.045(4) Uani 1 1 d U . .
C59 C -0.1089(12) 0.3908(6) -0.0545(11) 0.048(4) Uani 1 1 d U . .
C60 C -0.1401(7) 0.4203(9) 0.2581(15) 0.097(8) Uani 1 1 d DU . .
H60A H -0.1984 0.4303 0.2416 0.145 Uiso 1 1 calc R . .
H60B H -0.1063 0.4299 0.3214 0.145 Uiso 1 1 calc R . .
H60C H -0.1397 0.3895 0.2562 0.145 Uiso 1 1 calc R . .
C61 C -0.1011(12) 0.4382(6) 0.1866(13) 0.054(5) Uani 1 1 d DU . .
O14 O 0.720(4) 0.3471(18) 1.046(5) 0.59(7) Uani 1 1 d DU . .
N5 N 0.631(2) 0.4134(14) 0.993(2) 0.27(3) Uani 1 1 d DU . .
C62 C 0.624(3) 0.4584(14) 1.008(4) 0.26(3) Uani 1 1 d DU . .
H62A H 0.6549 0.4651 1.0737 0.397 Uiso 1 1 calc R . .
H62B H 0.5647 0.4663 0.9906 0.397 Uiso 1 1 calc R . .
H62C H 0.6495 0.4741 0.9687 0.397 Uiso 1 1 calc R . .
C63 C 0.562(3) 0.3920(15) 0.919(2) 0.31(4) Uani 1 1 d DU . .
H63A H 0.5282 0.3757 0.9468 0.463 Uiso 1 1 calc R . .
H63B H 0.5869 0.3731 0.8845 0.463 Uiso 1 1 calc R . .
H63C H 0.5265 0.4129 0.8756 0.463 Uiso 1 1 calc R . .
C64 C 0.704(3) 0.3895(18) 1.051(4) 0.41(6) Uani 1 1 d DU . .
H64A H 0.7465 0.4049 1.0982 0.491 Uiso 1 1 calc R . .
O15 O 0.345(6) 0.622(3) 0.660(6) 0.25(4) Uani 0.50 1 d PDU . .
H15B H 0.3411 0.5968 0.6471 0.379 Uiso 0.50 1 calc PR . .
C65 C 0.284(7) 0.644(4) 0.591(7) 0.23(5) Uani 0.50 1 d PDU . .
H65A H 0.2279 0.6386 0.5940 0.348 Uiso 0.50 1 calc PR . .
H65B H 0.2844 0.6353 0.5295 0.348 Uiso 0.50 1 calc PR . .
H65C H 0.2957 0.6744 0.5986 0.348 Uiso 0.50 1 calc PR . .
O1W O 0.6695(11) 0.5433(6) 0.7663(12) 0.093(5) Uani 1 1 d U . .
O2W O 0.660(7) 0.269(3) 1.179(7) 0.31(5) Uani 0.50 1 d PDU . .
O3W O 0.204(5) 0.674(2) 0.417(5) 0.21(3) Uani 0.50 1 d PU . .


_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
Eu1 O11 2.299(12) . ?
Eu1 O4 2.334(12) . ?
Eu1 O7 2.357(10) . ?
Eu1 O10 2.352(11) . ?
Eu1 O13 2.355(10) . ?
Eu1 O8 2.380(10) . ?
Eu1 O3 2.395(10) . ?
Eu1 O6 2.552(10) . ?
Eu1 C51 3.193(17) . ?
Eu1 C52 3.201(16) . ?
Eu1 C58 3.218(16) . ?
Eu1 C59 3.225(17) . ?
Cd1 O4 2.217(11) 3_565 ?
Cd1 O12 2.242(13) . ?
Cd1 O10 2.276(11) . ?
Cd1 O8 2.299(10) . ?
Cd1 O9 2.312(14) . ?
Cd1 O8 2.475(11) 3_565 ?
Cd1 Eu1 3.7544(17) 3_565 ?
Cd2 O2 2.197(12) . ?
Cd2 O7 2.242(10) . ?
Cd2 N3 2.298(12) . ?
Cd2 N4 2.302(14) . ?
Cd2 O6 2.314(10) . ?
Cd2 S2 2.878(5) . ?
Cd3 O3 2.219(11) . ?
Cd3 O2 2.328(11) . ?
Cd3 N1 2.333(14) . ?
Cd3 N2 2.330(15) . ?
Cd3 O5 2.388(12) . ?
Cd3 O6 2.430(11) . ?
Cd3 S1 2.940(5) . ?
S1 C14 1.79(2) . ?
S1 C13 1.83(2) . ?
S2 C39 1.79(2) . ?
S2 C40 1.79(2) . ?
N1 C7 1.30(2) . ?
N1 C8 1.46(2) . ?
N2 C20 1.24(2) . ?
N2 C19 1.46(2) . ?
N3 C33 1.30(2) . ?
N3 C34 1.37(2) . ?
N4 C46 1.25(2) . ?
N4 C45 1.47(2) . ?
O1 C1 1.32(3) . ?
O2 C6 1.38(2) . ?
O3 C26 1.342(19) . ?
O4 C25 1.359(19) . ?
O4 Cd1 2.217(11) 3_565 ?
O5 C27 1.36(2) . ?
O6 C32 1.34(2) . ?
O7 C52 1.327(19) . ?
O8 C51 1.335(19) . ?
O8 Cd1 2.475(11) 3_565 ?
O9 C53 1.26(3) . ?
O10 C59 1.31(2) . ?
O11 C58 1.370(19) . ?
O12 C61 1.23(2) . ?
O13 C61 1.25(2) . ?
C1 C2 1.40(3) . ?
C1 C6 1.41(3) . ?
C2 C3 1.37(3) . ?
C3 C4 1.42(3) . ?
C4 C5 1.39(3) . ?
C5 C6 1.43(3) . ?
C5 C7 1.43(3) . ?
C8 C9 1.36(3) . ?
C8 C13 1.38(3) . ?
C9 C10 1.40(3) . ?
C10 C11 1.42(3) . ?
C11 C12 1.36(3) . ?
C12 C13 1.38(3) . ?
C14 C15 1.38(3) . ?
C14 C19 1.37(3) . ?
C15 C16 1.29(3) . ?
C16 C17 1.35(3) . ?
C17 C18 1.39(3) . ?
C18 C19 1.40(3) . ?
C20 C21 1.42(2) . ?
C21 C22 1.44(3) . ?
C21 C26 1.44(2) . ?
C22 C23 1.34(3) . ?
C23 C24 1.43(3) . ?
C24 C25 1.35(2) . ?
C25 C26 1.43(2) . ?
C27 C28 1.41(3) . ?
C27 C32 1.42(2) . ?
C28 C29 1.35(3) . ?
C29 C30 1.34(3) . ?
C30 C31 1.42(3) . ?
C31 C32 1.43(3) . ?
C31 C33 1.45(3) . ?
C34 C35 1.41(3) . ?
C34 C39 1.42(2) . ?
C35 C36 1.35(3) . ?
C36 C37 1.37(3) . ?
C37 C38 1.45(3) . ?
C38 C39 1.35(3) . ?
C40 C45 1.38(3) . ?
C40 C41 1.41(3) . ?
C41 C42 1.39(3) . ?
C42 C43 1.37(3) . ?
C43 C44 1.40(3) . ?
C44 C45 1.42(3) . ?
C46 C47 1.45(2) . ?
C47 C48 1.41(3) . ?
C47 C52 1.42(2) . ?
C48 C49 1.36(3) . ?
C49 C50 1.42(3) . ?
C50 C51 1.39(2) . ?
C51 C52 1.45(2) . ?
C53 C54 1.42(3) . ?
C54 C59 1.40(3) . ?
C54 C55 1.44(3) . ?
C55 C56 1.37(3) . ?
C56 C57 1.44(3) . ?
C57 C58 1.38(3) . ?
C58 C59 1.39(2) . ?
C60 C61 1.537(10) . ?
O14 C64 1.355(10) . ?
N5 C62 1.432(9) . ?
N5 C63 1.434(9) . ?
N5 C64 1.432(9) . ?
O15 C65 1.352(10) . ?

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
O11 Eu1 O4 99.9(4) . . ?
O11 Eu1 O7 152.4(4) . . ?
O4 Eu1 O7 94.5(4) . . ?
O11 Eu1 O10 66.1(4) . . ?
O4 Eu1 O10 85.3(4) . . ?
O7 Eu1 O10 139.1(4) . . ?
O11 Eu1 O13 94.4(5) . . ?
O4 Eu1 O13 149.5(4) . . ?
O7 Eu1 O13 84.6(4) . . ?
O10 Eu1 O13 76.0(4) . . ?
O11 Eu1 O8 138.3(4) . . ?
O4 Eu1 O8 73.4(4) . . ?
O7 Eu1 O8 68.5(3) . . ?
O10 Eu1 O8 72.3(4) . . ?
O13 Eu1 O8 78.0(4) . . ?
O11 Eu1 O3 77.5(4) . . ?
O4 Eu1 O3 66.3(4) . . ?
O7 Eu1 O3 87.0(4) . . ?
O10 Eu1 O3 128.8(4) . . ?
O13 Eu1 O3 143.8(4) . . ?
O8 Eu1 O3 130.6(4) . . ?
O11 Eu1 O6 80.7(4) . . ?
O4 Eu1 O6 135.1(4) . . ?
O7 Eu1 O6 72.5(3) . . ?
O10 Eu1 O6 132.5(4) . . ?
O13 Eu1 O6 73.7(4) . . ?
O8 Eu1 O6 133.3(3) . . ?
O3 Eu1 O6 70.2(4) . . ?
O11 Eu1 C51 156.9(4) . . ?
O4 Eu1 C51 84.7(4) . . ?
O7 Eu1 C51 47.5(4) . . ?
O10 Eu1 C51 92.0(4) . . ?
O13 Eu1 C51 72.3(4) . . ?
O8 Eu1 C51 22.1(4) . . ?
O3 Eu1 C51 124.4(4) . . ?
O6 Eu1 C51 112.1(4) . . ?
O11 Eu1 C52 167.6(4) . . ?
O4 Eu1 C52 92.3(4) . . ?
O7 Eu1 C52 21.5(4) . . ?
O10 Eu1 C52 117.6(4) . . ?
O13 Eu1 C52 75.9(4) . . ?
O8 Eu1 C52 47.9(3) . . ?
O3 Eu1 C52 105.7(4) . . ?
O6 Eu1 C52 89.1(3) . . ?
C51 Eu1 C52 26.2(4) . . ?
O11 Eu1 C58 21.5(4) . . ?
O4 Eu1 C58 99.8(4) . . ?
O7 Eu1 C58 165.6(4) . . ?
O10 Eu1 C58 45.1(4) . . ?
O13 Eu1 C58 84.0(4) . . ?
O8 Eu1 C58 117.4(4) . . ?
O3 Eu1 C58 97.0(4) . . ?
O6 Eu1 C58 95.8(4) . . ?
C51 Eu1 C58 135.5(4) . . ?
C52 Eu1 C58 157.1(4) . . ?
O11 Eu1 C59 46.4(4) . . ?
O4 Eu1 C59 94.4(4) . . ?
O7 Eu1 C59 155.6(4) . . ?
O10 Eu1 C59 20.4(4) . . ?
O13 Eu1 C59 76.2(4) . . ?
O8 Eu1 C59 92.4(4) . . ?
O3 Eu1 C59 117.4(4) . . ?
O6 Eu1 C59 115.3(4) . . ?
C51 Eu1 C59 111.0(4) . . ?
C52 Eu1 C59 135.3(4) . . ?
C58 Eu1 C59 25.0(4) . . ?
O4 Cd1 O12 111.0(5) 3_565 . ?
O4 Cd1 O10 158.3(4) 3_565 . ?
O12 Cd1 O10 90.4(4) . . ?
O4 Cd1 O8 107.4(4) 3_565 . ?
O12 Cd1 O8 89.6(4) . . ?
O10 Cd1 O8 75.2(4) . . ?
O4 Cd1 O9 91.6(5) 3_565 . ?
O12 Cd1 O9 99.6(5) . . ?
O10 Cd1 O9 80.8(4) . . ?
O8 Cd1 O9 154.3(4) . . ?
O4 Cd1 O8 73.6(4) 3_565 3_565 ?
O12 Cd1 O8 171.7(4) . 3_565 ?
O10 Cd1 O8 85.6(4) . 3_565 ?
O8 Cd1 O8 82.3(3) . 3_565 ?
O9 Cd1 O8 87.0(4) . 3_565 ?
O4 Cd1 Eu1 146.2(3) 3_565 . ?
O12 Cd1 Eu1 80.0(3) . . ?
O10 Cd1 Eu1 38.3(3) . . ?
O8 Cd1 Eu1 39.2(3) . . ?
O9 Cd1 Eu1 118.8(4) . . ?
O8 Cd1 Eu1 92.5(2) 3_565 . ?
O4 Cd1 Eu1 35.4(3) 3_565 3_565 ?
O12 Cd1 Eu1 144.9(4) . 3_565 ?
O10 Cd1 Eu1 124.1(3) . 3_565 ?
O8 Cd1 Eu1 93.2(3) . 3_565 ?
O9 Cd1 Eu1 92.7(4) . 3_565 ?
O8 Cd1 Eu1 38.4(2) 3_565 3_565 ?
Eu1 Cd1 Eu1 122.04(4) . 3_565 ?
O2 Cd2 O7 104.4(4) . . ?
O2 Cd2 N3 139.4(5) . . ?
O7 Cd2 N3 108.2(5) . . ?
O2 Cd2 N4 104.9(5) . . ?
O7 Cd2 N4 80.8(4) . . ?
N3 Cd2 N4 103.6(5) . . ?
O2 Cd2 O6 82.4(4) . . ?
O7 Cd2 O6 79.3(4) . . ?
N3 Cd2 O6 80.5(4) . . ?
N4 Cd2 O6 160.0(4) . . ?
O2 Cd2 S2 95.1(3) . . ?
O7 Cd2 S2 149.0(3) . . ?
N3 Cd2 S2 68.0(4) . . ?
N4 Cd2 S2 70.8(3) . . ?
O6 Cd2 S2 127.8(3) . . ?
O2 Cd2 Eu1 92.1(3) . . ?
O7 Cd2 Eu1 37.0(3) . . ?
N3 Cd2 Eu1 99.5(3) . . ?
N4 Cd2 Eu1 117.8(3) . . ?
O6 Cd2 Eu1 42.5(3) . . ?
S2 Cd2 Eu1 166.86(11) . . ?
O3 Cd3 O2 86.9(4) . . ?
O3 Cd3 N1 163.9(4) . . ?
O2 Cd3 N1 78.5(4) . . ?
O3 Cd3 N2 83.9(5) . . ?
O2 Cd3 N2 91.1(5) . . ?
N1 Cd3 N2 103.0(5) . . ?
O3 Cd3 O5 90.8(4) . . ?
O2 Cd3 O5 144.0(4) . . ?
N1 Cd3 O5 97.0(5) . . ?
N2 Cd3 O5 124.3(4) . . ?
O3 Cd3 O6 75.3(4) . . ?
O2 Cd3 O6 77.3(4) . . ?
N1 Cd3 O6 94.7(4) . . ?
N2 Cd3 O6 156.6(4) . . ?
O5 Cd3 O6 67.4(4) . . ?
O3 Cd3 S1 127.1(3) . . ?
O2 Cd3 S1 135.3(3) . . ?
N1 Cd3 S1 69.0(4) . . ?
N2 Cd3 S1 68.3(4) . . ?
O5 Cd3 S1 71.8(3) . . ?
O6 Cd3 S1 133.5(3) . . ?
O3 Cd3 Eu1 35.5(3) . . ?
O2 Cd3 Eu1 87.5(3) . . ?
N1 Cd3 Eu1 135.6(4) . . ?
N2 Cd3 Eu1 119.3(4) . . ?
O5 Cd3 Eu1 70.8(3) . . ?
O6 Cd3 Eu1 41.0(2) . . ?
S1 Cd3 Eu1 137.21(10) . . ?
C14 S1 C13 104.3(9) . . ?
C14 S1 Cd3 87.3(6) . . ?
C13 S1 Cd3 91.6(7) . . ?
C39 S2 C40 99.9(9) . . ?
C39 S2 Cd2 88.4(6) . . ?
C40 S2 Cd2 95.0(6) . . ?
C7 N1 C8 117.0(15) . . ?
C7 N1 Cd3 125.0(13) . . ?
C8 N1 Cd3 116.6(10) . . ?
C20 N2 C19 123.6(16) . . ?
C20 N2 Cd3 126.3(12) . . ?
C19 N2 Cd3 110.0(11) . . ?
C33 N3 C34 116.2(14) . . ?
C33 N3 Cd2 129.2(12) . . ?
C34 N3 Cd2 114.0(10) . . ?
C46 N4 C45 114.8(14) . . ?
C46 N4 Cd2 122.9(11) . . ?
C45 N4 Cd2 120.9(11) . . ?
C6 O2 Cd2 118.7(10) . . ?
C6 O2 Cd3 123.8(10) . . ?
Cd2 O2 Cd3 103.4(5) . . ?
C26 O3 Cd3 128.4(9) . . ?
C26 O3 Eu1 119.6(9) . . ?
Cd3 O3 Eu1 112.0(5) . . ?
C25 O4 Cd1 122.1(10) . 3_565 ?
C25 O4 Eu1 123.5(9) . . ?
Cd1 O4 Eu1 111.2(5) 3_565 . ?
C27 O5 Cd3 105.2(9) . . ?
C32 O6 Cd2 126.2(10) . . ?
C32 O6 Cd3 103.4(10) . . ?
Cd2 O6 Cd3 96.9(4) . . ?
C32 O6 Eu1 124.1(10) . . ?
Cd2 O6 Eu1 99.7(4) . . ?
Cd3 O6 Eu1 100.3(4) . . ?
C52 O7 Cd2 122.4(8) . . ?
C52 O7 Eu1 117.9(8) . . ?
Cd2 O7 Eu1 108.1(4) . . ?
C51 O8 Cd1 121.9(9) . . ?
C51 O8 Eu1 115.6(9) . . ?
Cd1 O8 Eu1 103.2(4) . . ?
C51 O8 Cd1 113.9(9) . 3_565 ?
Cd1 O8 Cd1 97.7(3) . 3_565 ?
Eu1 O8 Cd1 101.3(4) . 3_565 ?
C53 O9 Cd1 127.7(13) . . ?
C59 O10 Cd1 127.7(11) . . ?
C59 O10 Eu1 120.9(10) . . ?
Cd1 O10 Eu1 104.8(4) . . ?
C58 O11 Eu1 120.5(10) . . ?
C61 O12 Cd1 122.4(12) . . ?
C61 O13 Eu1 142.0(10) . . ?
O1 C1 C2 122(2) . . ?
O1 C1 C6 120.1(19) . . ?
C2 C1 C6 118(2) . . ?
C3 C2 C1 122(2) . . ?
C2 C3 C4 119(2) . . ?
C5 C4 C3 120(2) . . ?
C4 C5 C6 119.7(18) . . ?
C4 C5 C7 116.4(18) . . ?
C6 C5 C7 123.6(16) . . ?
O2 C6 C5 122.5(16) . . ?
O2 C6 C1 117.6(17) . . ?
C5 C6 C1 119.9(18) . . ?
N1 C7 C5 131.2(18) . . ?
C9 C8 C13 119.8(18) . . ?
C9 C8 N1 121.4(17) . . ?
C13 C8 N1 118.8(16) . . ?
C8 C9 C10 121(2) . . ?
C9 C10 C11 117(2) . . ?
C12 C11 C10 122(2) . . ?
C11 C12 C13 119(2) . . ?
C8 C13 C12 121(2) . . ?
C8 C13 S1 120.8(15) . . ?
C12 C13 S1 117.8(16) . . ?
C15 C14 C19 120.3(19) . . ?
C15 C14 S1 121.1(17) . . ?
C19 C14 S1 118.5(14) . . ?
C16 C15 C14 118(2) . . ?
C15 C16 C17 126.8(19) . . ?
C16 C17 C18 117(2) . . ?
C19 C18 C17 119(2) . . ?
C18 C19 C14 119.4(18) . . ?
C18 C19 N2 119.5(19) . . ?
C14 C19 N2 121.0(17) . . ?
N2 C20 C21 129.1(17) . . ?
C20 C21 C22 115.3(16) . . ?
C20 C21 C26 126.7(16) . . ?
C22 C21 C26 117.9(16) . . ?
C23 C22 C21 122.1(19) . . ?
C22 C23 C24 121.0(19) . . ?
C25 C24 C23 118.4(18) . . ?
C24 C25 O4 123.4(15) . . ?
C24 C25 C26 123.4(15) . . ?
O4 C25 C26 113.1(13) . . ?
O3 C26 C25 117.4(13) . . ?
O3 C26 C21 125.4(14) . . ?
C25 C26 C21 117.1(14) . . ?
O3 C26 Eu1 39.5(6) . . ?
C25 C26 Eu1 77.9(9) . . ?
C21 C26 Eu1 164.9(12) . . ?
O5 C27 C28 124.4(16) . . ?
O5 C27 C32 117.6(15) . . ?
C28 C27 C32 117.9(18) . . ?
C29 C28 C27 123(2) . . ?
C30 C29 C28 118(2) . . ?
C29 C30 C31 125(2) . . ?
C32 C31 C30 116.1(17) . . ?
C32 C31 C33 127.9(16) . . ?
C30 C31 C33 115.4(16) . . ?
O6 C32 C27 117.7(16) . . ?
O6 C32 C31 122.6(16) . . ?
C27 C32 C31 119.6(17) . . ?
N3 C33 C31 125.4(17) . . ?
N3 C34 C35 124.2(17) . . ?
N3 C34 C39 118.0(16) . . ?
C35 C34 C39 117.8(17) . . ?
C36 C35 C34 121(2) . . ?
C37 C36 C35 122(2) . . ?
C36 C37 C38 120(2) . . ?
C39 C38 C37 118(2) . . ?
C38 C39 C34 122(2) . . ?
C38 C39 S2 119.3(17) . . ?
C34 C39 S2 118.2(14) . . ?
C45 C40 C41 121.1(19) . . ?
C45 C40 S2 120.6(14) . . ?
C41 C40 S2 118.2(16) . . ?
C40 C41 C42 119(2) . . ?
C43 C42 C41 121(2) . . ?
C44 C43 C42 121(2) . . ?
C43 C44 C45 119(2) . . ?
C40 C45 C44 119.2(17) . . ?
C40 C45 N4 119.9(16) . . ?
C44 C45 N4 120.6(16) . . ?
N4 C46 C47 128.2(16) . . ?
C48 C47 C52 120.0(15) . . ?
C48 C47 C46 115.6(15) . . ?
C52 C47 C46 124.2(16) . . ?
C49 C48 C47 121.2(18) . . ?
C48 C49 C50 119.9(19) . . ?
C51 C50 C49 120.9(17) . . ?
O8 C51 C50 122.8(15) . . ?
O8 C51 C52 117.8(14) . . ?
C50 C51 C52 119.3(15) . . ?
O8 C51 Eu1 42.2(7) . . ?
C50 C51 Eu1 162.3(12) . . ?
C52 C51 Eu1 77.2(9) . . ?
O7 C52 C47 125.1(13) . . ?
O7 C52 C51 116.5(13) . . ?
C47 C52 C51 118.3(15) . . ?
O7 C52 Eu1 40.6(6) . . ?
C47 C52 Eu1 164.2(11) . . ?
C51 C52 Eu1 76.6(9) . . ?
O9 C53 C54 127.7(19) . . ?
C59 C54 C53 126.6(19) . . ?
C59 C54 C55 119(2) . . ?
C53 C54 C55 113.8(19) . . ?
C56 C55 C54 119(2) . . ?
C55 C56 C57 121(2) . . ?
C56 C57 C58 118(2) . . ?
O11 C58 C57 122.7(17) . . ?
O11 C58 C59 115.4(15) . . ?
C57 C58 C59 121.6(17) . . ?
O11 C58 Eu1 38.0(7) . . ?
C57 C58 Eu1 157.4(14) . . ?
C59 C58 Eu1 77.8(10) . . ?
O10 C59 C54 125.3(17) . . ?
O10 C59 C58 115.0(15) . . ?
C54 C59 C58 119.6(17) . . ?
O10 C59 Eu1 38.7(7) . . ?
C54 C59 Eu1 162.2(14) . . ?
C58 C59 Eu1 77.2(10) . . ?
O13 C61 O12 131.2(15) . . ?
O13 C61 C60 110.6(14) . . ?
O12 C61 C60 117.7(17) . . ?
C62 N5 C63 119.8(9) . . ?
C62 N5 C64 120.5(9) . . ?
C63 N5 C64 119.7(9) . . ?
O14 C64 N5 127.5(14) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.771
_refine_diff_density_min         -1.894
_refine_diff_density_rms         0.358
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_complex-1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2116256'
loop_
_audit_author_name
_audit_author_address
'Xiaoping Yang'
;Wenzhou University
China
;
_audit_update_record             
;
2021-10-18 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H60 Cd2 Ho2 N5 O19 S2'
_chemical_formula_weight         1918.03

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.6501(13)
_cell_length_b                   13.0305(17)
_cell_length_c                   15.732(2)
_cell_angle_alpha                73.710(2)
_cell_angle_beta                 76.650(2)
_cell_angle_gamma                69.701(2)
_cell_volume                     1943.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      1.3098
_cell_measurement_theta_max      30.2011

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             941
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7098
_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            7089
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6757
_reflns_number_gt                5483
_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.

;

_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)+(0.3000P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.067(17)
_refine_ls_number_reflns         6757
_refine_ls_number_parameters     812
_refine_ls_number_restraints     591
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.2314
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.007

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
Ho1 Ho 0.47959(3) 0.38833(3) 0.75584(3) 0.02813(18) Uani 1 1 d U . .
Ho2 Ho 0.60402(3) 0.61379(3) 0.58377(3) 0.02631(17) Uani 1 1 d U . .
Cd1 Cd 0.39133(9) 0.14143(7) 0.91319(6) 0.0354(3) Uani 1 1 d U . .
Cd2 Cd 0.69712(10) 0.85766(8) 0.42369(7) 0.0393(3) Uani 1 1 d DU . .
S1 S 0.4432(4) -0.0787(3) 1.0343(3) 0.0607(13) Uani 1 1 d U . .
S2 S 0.6449(4) 1.0761(3) 0.3071(3) 0.0488(12) Uani 1 1 d U . .
N1 N 0.3369(10) 0.0170(8) 0.8480(7) 0.036(3) Uani 1 1 d U . .
N2 N 0.3597(10) 0.1442(8) 1.0672(6) 0.034(3) Uani 1 1 d U . .
N3 N 0.7500(12) 0.9768(9) 0.4891(8) 0.046(3) Uani 1 1 d U . .
N4 N 0.7151(12) 0.8464(10) 0.2767(8) 0.047(3) Uani 1 1 d U . .
N5 N -0.0230(10) 0.3219(7) 0.8888(4) 0.077(4) Uani 1 1 d DU . .
O1 O 0.4500(8) 0.3809(6) 0.6170(5) 0.033(2) Uani 1 1 d U . .
O2 O 0.3934(7) 0.2389(6) 0.7700(5) 0.0217(19) Uani 1 1 d U . .
O3 O 0.4371(9) 0.3045(7) 0.9034(6) 0.040(2) Uani 1 1 d U . .
O4 O 0.5375(8) 0.4769(6) 0.8391(5) 0.0281(19) Uani 1 1 d U . .
H4B H 0.4891 0.5422 0.8297 0.034 Uiso 1 1 calc R . .
O5 O 0.6362(11) 0.6182(8) 0.7275(7) 0.054(3) Uani 1 1 d U . .
O6 O 0.6776(10) 0.7669(7) 0.5715(6) 0.042(3) Uani 1 1 d U . .
O7 O 0.6343(8) 0.6964(6) 0.4377(5) 0.029(2) Uani 1 1 d U . .
O8 O 0.5375(12) 0.5287(9) 0.5039(7) 0.064(3) Uani 1 1 d U . .
H8A H 0.4628 0.5210 0.5263 0.076 Uiso 1 1 calc R . .
O9 O 0.6676(10) 0.2293(8) 0.7673(7) 0.050(3) Uani 1 1 d U . .
O10 O 0.6734(8) 0.4277(7) 0.6569(6) 0.039(2) Uani 1 1 d U . .
O11 O 0.8568(15) 0.5374(12) 0.5227(10) 0.098(4) Uani 1 1 d U . .
O12 O 0.4271(9) 0.7619(7) 0.5795(6) 0.039(2) Uani 1 1 d U . .
O13 O 0.4145(8) 0.5689(6) 0.6829(6) 0.029(2) Uani 1 1 d U . .
O14 O 0.2465(8) 0.4553(6) 0.7994(5) 0.0283(17) Uani 1 1 d U . .
O15 O 0.1683(9) 0.2190(8) 0.9381(6) 0.049(2) Uani 1 1 d U . .
O16 O 0.6340(12) 0.0759(9) 0.8697(7) 0.069(3) Uani 1 1 d U . .
H16C H 0.6566 0.1341 0.8194 0.082 Uiso 1 1 d . . .
O17 O 0.4588(7) 0.9352(6) 0.4498(5) 0.0203(19) Uani 1 1 d U . .
H17C H 0.4812 0.9920 0.4406 0.024 Uiso 1 1 calc R . .
O18 O 0.8984(5) 0.7125(8) 0.4872(6) 0.125 Uiso 1 1 d D . .
H18B H 0.9076 0.6650 0.4594 0.150 Uiso 1 1 calc R . .
C1 C 0.4421(10) 0.2731(8) 0.6033(5) 0.033(3) Uani 1 1 d DU . .
C2 C 0.4281(11) 0.2693(5) 0.5283(10) 0.069(4) Uani 1 1 d DU . .
H2A H 0.4274 0.3287 0.4789 0.083 Uiso 1 1 calc R . .
C3 C 0.4125(11) 0.1643(6) 0.5238(8) 0.043(3) Uani 1 1 d DU . .
H3A H 0.4169 0.1491 0.4687 0.051 Uiso 1 1 calc R . .
C4 C 0.3905(12) 0.0849(9) 0.6046(8) 0.029(3) Uani 1 1 d U . .
H4A H 0.3811 0.0174 0.6025 0.035 Uiso 1 1 calc R . .
C5 C 0.3831(10) 0.1100(8) 0.6898(7) 0.023(2) Uani 1 1 d U . .
C6 C 0.4038(12) 0.2097(9) 0.6919(5) 0.040(3) Uani 1 1 d DU . .
C7 C 0.3524(11) 0.0220(8) 0.7651(7) 0.023(3) Uani 1 1 d U . .
H7A H 0.3430 -0.0385 0.7496 0.027 Uiso 1 1 calc R . .
C8 C 0.3109(14) -0.0793(11) 0.9001(9) 0.042(3) Uani 1 1 d U . .
C9 C 0.2250(11) -0.1252(5) 0.8750(8) 0.034(3) Uani 1 1 d DU . .
H9A H 0.1728 -0.0818 0.8302 0.041 Uiso 1 1 calc R . .
C10 C 0.2161(13) -0.2383(6) 0.9174(10) 0.058(4) Uani 1 1 d DU . .
H10A H 0.1695 -0.2705 0.8944 0.069 Uiso 1 1 calc R . .
C11 C 0.2798(14) -0.2977(11) 0.9940(10) 0.049(3) Uani 1 1 d U . .
H11A H 0.2814 -0.3718 1.0185 0.059 Uiso 1 1 calc R . .
C12 C 0.3403(14) -0.2468(6) 1.0334(10) 0.064(4) Uani 1 1 d DU . .
H12A H 0.3738 -0.2831 1.0872 0.076 Uiso 1 1 calc R . .
C13 C 0.3494(13) -0.1352(6) 0.9877(9) 0.050(4) Uani 1 1 d DU . .
C14 C 0.3102(7) -0.0218(6) 1.1205(4) 0.043(3) Uani 1 1 d GU . .
C15 C 0.2393(9) -0.0886(6) 1.1831(5) 0.102(5) Uani 1 1 d GU . .
H15A H 0.2567 -0.1627 1.1802 0.123 Uiso 1 1 calc R . .
C16 C 0.1422(9) -0.0447(9) 1.2502(5) 0.051(4) Uani 1 1 d GU . .
H16A H 0.0948 -0.0894 1.2921 0.062 Uiso 1 1 calc R . .
C17 C 0.1162(10) 0.0660(9) 1.2545(6) 0.051(4) Uani 1 1 d GU . .
H17A H 0.0513 0.0954 1.2994 0.061 Uiso 1 1 calc R . .
C18 C 0.1872(11) 0.1328(7) 1.1919(6) 0.085 Uiso 1 1 d G . .
H18A H 0.1698 0.2069 1.1948 0.103 Uiso 1 1 calc R . .
C19 C 0.2842(9) 0.0889(6) 1.1249(5) 0.031(3) Uani 1 1 d GU . .
C20 C 0.3998(12) 0.2152(10) 1.1013(7) 0.033(3) Uani 1 1 d U . .
H20A H 0.3782 0.2090 1.1629 0.040 Uiso 1 1 calc R . .
C21 C 0.4669(8) 0.2928(7) 1.0555(5) 0.040(3) Uani 1 1 d DU . .
C22 C 0.5081(10) 0.3396(8) 1.1146(6) 0.047(3) Uani 1 1 d DU . .
H22A H 0.4967 0.3130 1.1764 0.057 Uiso 1 1 calc R . .
C23 C 0.5646(14) 0.4249(11) 1.0749(8) 0.041(3) Uani 1 1 d U . .
H23A H 0.6093 0.4463 1.1080 0.050 Uiso 1 1 calc R . .
C24 C 0.5561(14) 0.4793(11) 0.9865(9) 0.042(3) Uani 1 1 d U . .
H24A H 0.5667 0.5505 0.9678 0.050 Uiso 1 1 calc R . .
C25 C 0.5336(12) 0.4363(9) 0.9267(8) 0.028(3) Uani 1 1 d U . .
C26 C 0.471(2) 0.3452(17) 0.9682(15) 0.092 Uiso 1 1 d . . .
C27 C 0.6541(6) 0.7131(5) 0.7313(4) 0.026(3) Uani 1 1 d GU . .
C28 C 0.6454(9) 0.7383(6) 0.8131(4) 0.029(3) Uani 1 1 d GDU . .
H28A H 0.6278 0.6883 0.8662 0.034 Uiso 1 1 calc R . .
C29 C 0.6629(11) 0.8382(7) 0.8155(6) 0.060(4) Uani 1 1 d GDU . .
H29A H 0.6571 0.8551 0.8702 0.072 Uiso 1 1 calc R . .
C30 C 0.6891(11) 0.9130(6) 0.7361(7) 0.054(4) Uani 1 1 d GU . .
H30A H 0.7009 0.9799 0.7377 0.064 Uiso 1 1 calc R . .
C31 C 0.6979(11) 0.8878(6) 0.6544(6) 0.046(4) Uani 1 1 d GU . .
C32 C 0.6804(9) 0.7879(6) 0.6520(4) 0.038(3) Uani 1 1 d GU . .
C33 C 0.7071(15) 0.9833(14) 0.5798(11) 0.054(4) Uani 1 1 d U . .
H33A H 0.6828 1.0534 0.5932 0.065 Uiso 1 1 calc R . .
C34 C 0.7735(9) 1.0914(6) 0.4379(5) 0.042(3) Uani 1 1 d GU . .
C35 C 0.8247(12) 1.1511(9) 0.4747(7) 0.056(4) Uani 1 1 d GU . .
H35A H 0.8626 1.1173 0.5272 0.068 Uiso 1 1 calc R . .
C36 C 0.8193(16) 1.2615(9) 0.4331(10) 0.125 Uiso 1 1 d G . .
H36A H 0.8535 1.3015 0.4577 0.150 Uiso 1 1 calc R . .
C37 C 0.7626(18) 1.3121(7) 0.3546(9) 0.117 Uiso 1 1 d G . .
H37A H 0.7590 1.3860 0.3268 0.140 Uiso 1 1 calc R . .
C38 C 0.7114(16) 1.2523(9) 0.3178(7) 0.091(5) Uani 1 1 d GU . .
H38A H 0.6736 1.2862 0.2654 0.109 Uiso 1 1 calc R . .
C39 C 0.7169(12) 1.1420(8) 0.3595(6) 0.048(4) Uani 1 1 d GU . .
C40 C 0.7662(7) 1.0381(6) 0.2169(4) 0.061(4) Uani 1 1 d GU . .
C41 C 0.8403(9) 1.1040(6) 0.1564(5) 0.047(3) Uani 1 1 d GU . .
H41A H 0.8243 1.1775 0.1605 0.057 Uiso 1 1 calc R . .
C42 C 0.9384(9) 1.0602(8) 0.0898(5) 0.116(5) Uani 1 1 d GU . .
H42A H 0.9879 1.1044 0.0493 0.140 Uiso 1 1 calc R . .
C43 C 0.9623(9) 0.9505(9) 0.0836(6) 0.052(4) Uani 1 1 d GU . .
H43A H 1.0279 0.9212 0.0390 0.062 Uiso 1 1 calc R . .
C44 C 0.8882(9) 0.8846(7) 0.1441(6) 0.060(4) Uani 1 1 d GU . .
H44A H 0.9042 0.8111 0.1400 0.072 Uiso 1 1 calc R . .
C45 C 0.7901(8) 0.9284(6) 0.2108(5) 0.089(5) Uani 1 1 d GU . .
C46 C 0.6662(14) 0.7932(9) 0.2535(9) 0.055(4) Uani 1 1 d GU . .
H46A H 0.6647 0.8183 0.1922 0.066 Uiso 1 1 calc R . .
C47 C 0.6089(7) 0.7049(5) 0.2854(5) 0.079(4) Uani 1 1 d GU . .
C48 C 0.5580(10) 0.6665(8) 0.2307(5) 0.070(4) Uani 1 1 d GU . .
H48A H 0.5643 0.6975 0.1695 0.084 Uiso 1 1 calc R . .
C49 C 0.4976(12) 0.5816(9) 0.2674(7) 0.115 Uiso 1 1 d G . .
H49A H 0.4636 0.5559 0.2308 0.138 Uiso 1 1 calc R . .
C50 C 0.4882(12) 0.5352(8) 0.3588(8) 0.049(4) Uani 1 1 d GU . .
H50A H 0.4478 0.4785 0.3834 0.059 Uiso 1 1 calc R . .
C51 C 0.5391(11) 0.5737(8) 0.4135(6) 0.049(4) Uani 1 1 d GU . .
C52 C 0.5995(9) 0.6585(7) 0.3768(5) 0.0209(19) Uani 1 1 d GU . .
C53 C 0.7861(12) 0.2352(10) 0.7109(9) 0.036(3) Uani 1 1 d U . .
C54 C 0.8979(18) 0.1411(14) 0.7300(12) 0.067(4) Uani 1 1 d U . .
H54A H 0.8953 0.0745 0.7711 0.081 Uiso 1 1 calc R . .
C55 C 1.0152(19) 0.1640(14) 0.6765(12) 0.072(4) Uani 1 1 d U . .
H55A H 1.0950 0.1074 0.6889 0.086 Uiso 1 1 calc R . .
C56 C 1.0353(14) 0.2563(10) 0.6076(9) 0.042(3) Uani 1 1 d U . .
H56A H 1.1159 0.2578 0.5695 0.051 Uiso 1 1 calc R . .
C57 C 0.9147(11) 0.3447(6) 0.6061(8) 0.041(3) Uani 1 1 d DU . .
C58 C 0.9336(14) 0.4493(7) 0.5510(9) 0.060(4) Uani 1 1 d DU . .
H58A H 1.0240 0.4472 0.5344 0.071 Uiso 1 1 calc R . .
C59 C 0.7861(11) 0.3424(9) 0.6544(8) 0.031(3) Uani 1 1 d U . .
C60 C 0.3146(15) 0.7578(12) 0.6224(10) 0.046(3) Uani 1 1 d U . .
C61 C 0.1937(13) 0.8469(11) 0.6305(9) 0.040(3) Uani 1 1 d U . .
H61A H 0.1959 0.9166 0.5946 0.048 Uiso 1 1 calc R . .
C62 C 0.0730(14) 0.8435(11) 0.6847(9) 0.043(3) Uani 1 1 d U . .
H62A H -0.0003 0.9083 0.6841 0.052 Uiso 1 1 calc R . .
C63 C 0.0610(11) 0.7395(7) 0.7419(10) 0.058(4) Uani 1 1 d DU . .
H63A H -0.0158 0.7368 0.7839 0.070 Uiso 1 1 calc R . .
C64 C 0.1725(10) 0.6378(8) 0.7326(9) 0.041(3) Uani 1 1 d DU . .
C65 C 0.3007(12) 0.6547(10) 0.6910(8) 0.031(3) Uiso 1 1 d . . .
C66 C 0.1443(15) 0.5465(11) 0.7897(10) 0.044(4) Uani 1 1 d U . .
C67 C -0.083(3) 0.3603(11) 0.9790(6) 0.122 Uiso 1 1 d D . .
H67A H -0.1767 0.4022 0.9787 0.183 Uiso 1 1 calc R . .
H67B H -0.0345 0.4067 0.9861 0.183 Uiso 1 1 calc R . .
H67C H -0.0737 0.2957 1.0277 0.183 Uiso 1 1 calc R . .
C68 C -0.1167(11) 0.4150(11) 0.8259(8) 0.076(4) Uani 1 1 d DU . .
H68A H -0.0900 0.4019 0.7663 0.113 Uiso 1 1 calc R . .
H68B H -0.1096 0.4866 0.8256 0.113 Uiso 1 1 calc R . .
H68C H -0.2086 0.4144 0.8468 0.113 Uiso 1 1 calc R . .
C69 C 0.0973(15) 0.2720(11) 0.8756(10) 0.055(4) Uani 1 1 d U . .
H69A H 0.1395 0.2728 0.8167 0.066 Uiso 1 1 calc R . .
C70 C 0.726(2) 0.0506(16) 0.9294(14) 0.086 Uiso 1 1 d . . .
H70A H 0.8169 0.0255 0.8994 0.129 Uiso 1 1 calc R . .
H70B H 0.7095 -0.0074 0.9797 0.129 Uiso 1 1 calc R . .
H70C H 0.7147 0.1166 0.9499 0.129 Uiso 1 1 calc R . .
C71 C 0.3824(14) 0.9466(13) 0.3843(9) 0.050(3) Uani 1 1 d U . .
H71A H 0.2882 0.9791 0.4046 0.074 Uiso 1 1 calc R . .
H71B H 0.3964 0.8741 0.3736 0.074 Uiso 1 1 calc R . .
H71C H 0.4104 0.9943 0.3298 0.074 Uiso 1 1 calc R . .
C72 C 1.0351(8) 0.6937(17) 0.5176(11) 0.157(6) Uani 1 1 d DU . .
H72A H 1.0701 0.6165 0.5468 0.236 Uiso 1 1 calc R . .
H72B H 1.0209 0.7406 0.5586 0.236 Uiso 1 1 calc R . .
H72C H 1.0987 0.7126 0.4663 0.236 Uiso 1 1 calc R . .
O2W O 0.989(5) 0.521(3) 0.329(3) 0.191(6) Uani 0.50 1 d PU . .
O1W O 0.142(4) 0.503(3) 1.027(2) 0.119(5) Uani 0.50 1 d PU . .


_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
Ho1 O13 2.248(7) . ?
Ho1 O4 2.269(9) . ?
Ho1 O3 2.285(9) . ?
Ho1 O1 2.310(8) . ?
Ho1 O9 2.327(9) . ?
Ho1 O14 2.333(7) . ?
Ho1 O2 2.364(8) . ?
Ho1 O10 2.398(8) . ?
Ho1 Ho2 3.7813(6) . ?
Ho2 O12 2.178(8) . ?
Ho2 O7 2.248(7) . ?
Ho2 O8 2.247(13) . ?
Ho2 O10 2.309(8) . ?
Ho2 O6 2.331(11) . ?
Ho2 O5 2.383(11) . ?
Ho2 O13 2.388(8) . ?
Ho2 O11 2.578(14) . ?
Cd1 O15 2.223(8) . ?
Cd1 O2 2.254(7) . ?
Cd1 O3 2.298(10) . ?
Cd1 N2 2.377(10) . ?
Cd1 O16 2.420(11) . ?
Cd1 N1 2.425(12) . ?
Cd1 S1 2.913(4) . ?
Cd2 O6 2.292(9) . ?
Cd2 N4 2.317(13) . ?
Cd2 O7 2.357(9) . ?
Cd2 N3 2.357(14) . ?
Cd2 O17 2.368(7) . ?
Cd2 O18 2.507(6) . ?
Cd2 S2 2.867(4) . ?
S1 C13 1.797(16) . ?
S1 C14 1.828(8) . ?
S2 C40 1.741(8) . ?
S2 C39 1.775(12) . ?
N1 C7 1.262(16) . ?
N1 C8 1.372(16) . ?
N2 C19 1.299(12) . ?
N2 C20 1.409(19) . ?
N3 C33 1.41(2) . ?
N3 C34 1.560(14) . ?
N4 C46 1.169(18) . ?
N4 C45 1.563(14) . ?
N5 C69 1.218(16) . ?
N5 C68 1.545(8) . ?
N5 C67 1.559(8) . ?
O1 C1 1.513(14) . ?
O2 C6 1.355(13) . ?
O3 C26 1.43(3) . ?
O4 C25 1.326(13) . ?
O4 H4B 0.8200 . ?
O5 C27 1.335(13) . ?
O6 C32 1.376(13) . ?
O7 C52 1.363(12) . ?
O8 C51 1.376(13) . ?
O8 H8A 0.8200 . ?
O9 C53 1.378(16) . ?
O9 H16C 1.3070 . ?
O10 C59 1.325(13) . ?
O11 C58 1.189(16) . ?
O12 C60 1.243(18) . ?
O13 C65 1.343(13) . ?
O14 C66 1.303(14) . ?
O15 C69 1.271(18) . ?
O16 C70 1.41(2) . ?
O16 H16C 0.9809 . ?
O17 C71 1.401(17) . ?
O17 H17C 0.8200 . ?
O18 C72 1.555(9) . ?
O18 H18B 0.8200 . ?
C1 C2 1.239(17) . ?
C1 C6 1.455(8) . ?
C2 C3 1.457(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.425(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.445(17) . ?
C4 H4A 0.9300 . ?
C5 C6 1.401(17) . ?
C5 C7 1.464(14) . ?
C7 H7A 0.9300 . ?
C8 C9 1.42(2) . ?
C8 C13 1.446(19) . ?
C9 C10 1.464(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.41(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.40(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.456(8) . ?
C12 H12A 0.9300 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9300 . ?
C20 C21 1.381(15) . ?
C20 H20A 0.9300 . ?
C21 C26 1.35(2) . ?
C21 C22 1.457(9) . ?
C22 C23 1.374(17) . ?
C22 H22A 0.9300 . ?
C23 C24 1.380(17) . ?
C23 H23A 0.9300 . ?
C24 C25 1.32(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.48(3) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9300 . ?
C31 C32 1.3900 . ?
C31 C33 1.465(17) . ?
C33 H33A 0.9300 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9300 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9300 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C46 C47 1.403(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9300 . ?
C51 C52 1.3900 . ?
C53 C54 1.399(19) . ?
C53 C59 1.429(16) . ?
C54 C55 1.41(3) . ?
C54 H54A 0.9300 . ?
C55 C56 1.42(2) . ?
C55 H55A 0.9300 . ?
C56 C57 1.396(15) . ?
C56 H56A 0.9300 . ?
C57 C59 1.411(15) . ?
C57 C58 1.448(8) . ?
C58 H58A 0.9300 . ?
C60 C61 1.411(18) . ?
C60 C65 1.497(19) . ?
C61 C62 1.377(19) . ?
C61 H61A 0.9300 . ?
C62 C63 1.430(17) . ?
C62 H62A 0.9300 . ?
C63 C64 1.457(8) . ?
C63 H63A 0.9300 . ?
C64 C66 1.355(18) . ?
C64 C65 1.433(17) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

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
O13 Ho1 O4 77.2(3) . . ?
O13 Ho1 O3 131.3(3) . . ?
O4 Ho1 O3 71.7(3) . . ?
O13 Ho1 O1 75.7(3) . . ?
O4 Ho1 O1 148.4(3) . . ?
O3 Ho1 O1 139.7(3) . . ?
O13 Ho1 O9 141.8(3) . . ?
O4 Ho1 O9 96.9(3) . . ?
O3 Ho1 O9 79.2(3) . . ?
O1 Ho1 O9 94.5(3) . . ?
O13 Ho1 O14 73.7(3) . . ?
O4 Ho1 O14 95.9(3) . . ?
O3 Ho1 O14 73.4(3) . . ?
O1 Ho1 O14 91.7(3) . . ?
O9 Ho1 O14 144.3(3) . . ?
O13 Ho1 O2 131.2(3) . . ?
O4 Ho1 O2 141.5(2) . . ?
O3 Ho1 O2 69.9(3) . . ?
O1 Ho1 O2 70.0(3) . . ?
O9 Ho1 O2 75.4(3) . . ?
O14 Ho1 O2 73.8(3) . . ?
O13 Ho1 O10 72.4(3) . . ?
O4 Ho1 O10 81.0(3) . . ?
O3 Ho1 O10 135.2(3) . . ?
O1 Ho1 O10 75.6(3) . . ?
O9 Ho1 O10 69.5(3) . . ?
O14 Ho1 O10 145.7(3) . . ?
O2 Ho1 O10 127.9(3) . . ?
O13 Ho1 Ho2 36.6(2) . . ?
O4 Ho1 Ho2 76.24(18) . . ?
O3 Ho1 Ho2 147.9(3) . . ?
O1 Ho1 Ho2 72.3(2) . . ?
O9 Ho1 Ho2 105.2(2) . . ?
O14 Ho1 Ho2 110.19(18) . . ?
O2 Ho1 Ho2 142.25(17) . . ?
O10 Ho1 Ho2 35.76(18) . . ?
O12 Ho2 O7 79.8(3) . . ?
O12 Ho2 O8 96.7(4) . . ?
O7 Ho2 O8 70.4(4) . . ?
O12 Ho2 O10 141.1(3) . . ?
O7 Ho2 O10 131.0(3) . . ?
O8 Ho2 O10 77.5(4) . . ?
O12 Ho2 O6 72.4(4) . . ?
O7 Ho2 O6 72.4(3) . . ?
O8 Ho2 O6 142.5(3) . . ?
O10 Ho2 O6 133.1(3) . . ?
O12 Ho2 O5 92.9(4) . . ?
O7 Ho2 O5 142.6(4) . . ?
O8 Ho2 O5 146.9(4) . . ?
O10 Ho2 O5 75.2(3) . . ?
O6 Ho2 O5 70.5(3) . . ?
O12 Ho2 O13 69.6(3) . . ?
O7 Ho2 O13 132.8(3) . . ?
O8 Ho2 O13 78.3(4) . . ?
O10 Ho2 O13 71.5(3) . . ?
O6 Ho2 O13 126.7(3) . . ?
O5 Ho2 O13 75.6(4) . . ?
O12 Ho2 O11 145.1(4) . . ?
O7 Ho2 O11 72.4(4) . . ?
O8 Ho2 O11 93.6(5) . . ?
O10 Ho2 O11 73.8(4) . . ?
O6 Ho2 O11 79.2(4) . . ?
O5 Ho2 O11 96.4(4) . . ?
O13 Ho2 O11 145.3(4) . . ?
O12 Ho2 Ho1 103.8(2) . . ?
O7 Ho2 Ho1 145.7(2) . . ?
O8 Ho2 Ho1 75.3(3) . . ?
O10 Ho2 Ho1 37.4(2) . . ?
O6 Ho2 Ho1 141.7(2) . . ?
O5 Ho2 Ho1 71.7(3) . . ?
O13 Ho2 Ho1 34.14(17) . . ?
O11 Ho2 Ho1 111.2(3) . . ?
O15 Cd1 O2 89.5(3) . . ?
O15 Cd1 O3 93.7(3) . . ?
O2 Cd1 O3 71.6(3) . . ?
O15 Cd1 N2 79.4(4) . . ?
O2 Cd1 N2 147.9(3) . . ?
O3 Cd1 N2 79.2(3) . . ?
O15 Cd1 O16 172.9(3) . . ?
O2 Cd1 O16 83.7(3) . . ?
O3 Cd1 O16 82.0(3) . . ?
N2 Cd1 O16 105.3(4) . . ?
O15 Cd1 N1 84.6(4) . . ?
O2 Cd1 N1 80.2(3) . . ?
O3 Cd1 N1 151.8(3) . . ?
N2 Cd1 N1 127.7(4) . . ?
O16 Cd1 N1 96.4(4) . . ?
O15 Cd1 S1 105.0(3) . . ?
O2 Cd1 S1 146.7(2) . . ?
O3 Cd1 S1 135.1(3) . . ?
N2 Cd1 S1 65.2(3) . . ?
O16 Cd1 S1 82.0(3) . . ?
N1 Cd1 S1 71.7(2) . . ?
O6 Cd2 N4 146.5(4) . . ?
O6 Cd2 O7 71.1(3) . . ?
N4 Cd2 O7 76.4(4) . . ?
O6 Cd2 N3 79.1(4) . . ?
N4 Cd2 N3 133.1(4) . . ?
O7 Cd2 N3 150.2(3) . . ?
O6 Cd2 O17 85.8(3) . . ?
N4 Cd2 O17 97.2(4) . . ?
O7 Cd2 O17 80.6(3) . . ?
N3 Cd2 O17 97.1(3) . . ?
O6 Cd2 O18 59.6(3) . . ?
N4 Cd2 O18 107.7(4) . . ?
O7 Cd2 O18 81.4(3) . . ?
N3 Cd2 O18 84.1(4) . . ?
O17 Cd2 O18 144.7(3) . . ?
O6 Cd2 S2 142.9(3) . . ?
N4 Cd2 S2 69.0(3) . . ?
O7 Cd2 S2 134.7(2) . . ?
N3 Cd2 S2 71.7(3) . . ?
O17 Cd2 S2 75.81(18) . . ?
O18 Cd2 S2 136.3(2) . . ?
C13 S1 C14 99.2(5) . . ?
C13 S1 Cd1 97.5(3) . . ?
C14 S1 Cd1 90.9(2) . . ?
C40 S2 C39 105.2(5) . . ?
C40 S2 Cd2 97.0(3) . . ?
C39 S2 Cd2 100.0(3) . . ?
C7 N1 C8 113.4(12) . . ?
C7 N1 Cd1 124.6(8) . . ?
C8 N1 Cd1 120.9(9) . . ?
C19 N2 C20 114.9(9) . . ?
C19 N2 Cd1 119.4(8) . . ?
C20 N2 Cd1 125.0(7) . . ?
C33 N3 C34 106.4(11) . . ?
C33 N3 Cd2 123.5(11) . . ?
C34 N3 Cd2 124.6(7) . . ?
C46 N4 C45 123.7(12) . . ?
C46 N4 Cd2 125.0(10) . . ?
C45 N4 Cd2 111.1(8) . . ?
C69 N5 C68 130.9(10) . . ?
C69 N5 C67 118.5(14) . . ?
C68 N5 C67 100.5(9) . . ?
C1 O1 Ho1 119.4(5) . . ?
C6 O2 Cd1 132.7(6) . . ?
C6 O2 Ho1 114.4(6) . . ?
Cd1 O2 Ho1 107.8(3) . . ?
C26 O3 Ho1 117.7(10) . . ?
C26 O3 Cd1 131.6(10) . . ?
Ho1 O3 Cd1 109.0(4) . . ?
C25 O4 Ho1 119.3(7) . . ?
C25 O4 H4B 109.5 . . ?
Ho1 O4 H4B 106.6 . . ?
C27 O5 Ho2 114.4(6) . . ?
C32 O6 Cd2 136.7(7) . . ?
C32 O6 Ho2 114.7(6) . . ?
Cd2 O6 Ho2 107.9(4) . . ?
C52 O7 Ho2 119.5(6) . . ?
C52 O7 Cd2 131.4(5) . . ?
Ho2 O7 Cd2 108.5(4) . . ?
C51 O8 Ho2 117.7(8) . . ?
C51 O8 H8A 109.5 . . ?
Ho2 O8 H8A 111.0 . . ?
C53 O9 Ho1 118.2(7) . . ?
C53 O9 H16C 121.0 . . ?
Ho1 O9 H16C 120.5 . . ?
C59 O10 Ho2 136.6(7) . . ?
C59 O10 Ho1 116.4(7) . . ?
Ho2 O10 Ho1 106.9(3) . . ?
C58 O11 Ho2 126.9(11) . . ?
C60 O12 Ho2 121.9(8) . . ?
C65 O13 Ho1 133.8(7) . . ?
C65 O13 Ho2 116.4(7) . . ?
Ho1 O13 Ho2 109.3(3) . . ?
C66 O14 Ho1 141.8(8) . . ?
C69 O15 Cd1 123.1(9) . . ?
C70 O16 Cd1 122.5(10) . . ?
C70 O16 H16C 105.9 . . ?
Cd1 O16 H16C 106.1 . . ?
C71 O17 Cd2 119.4(7) . . ?
C71 O17 H17C 109.5 . . ?
Cd2 O17 H17C 80.1 . . ?
C72 O18 Cd2 144.5(10) . . ?
C72 O18 H18B 109.5 . . ?
Cd2 O18 H18B 97.9 . . ?
C2 C1 C6 130.7(11) . . ?
C2 C1 O1 119.0(7) . . ?
C6 C1 O1 106.1(8) . . ?
C1 C2 C3 114.5(10) . . ?
C1 C2 H2A 122.7 . . ?
C3 C2 H2A 122.7 . . ?
C4 C3 C2 119.6(11) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.5(11) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 119.6(9) . . ?
C6 C5 C7 128.5(10) . . ?
C4 C5 C7 111.8(10) . . ?
O2 C6 C5 121.9(8) . . ?
O2 C6 C1 125.1(11) . . ?
C5 C6 C1 113.0(10) . . ?
N1 C7 C5 129.0(12) . . ?
N1 C7 H7A 115.5 . . ?
C5 C7 H7A 115.5 . . ?
N1 C8 C9 120.4(12) . . ?
N1 C8 C13 125.8(14) . . ?
C9 C8 C13 113.4(11) . . ?
C8 C9 C10 122.2(11) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C11 C10 C9 118.6(13) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C12 C11 C10 121.1(11) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 117.9(13) . . ?
C11 C12 H12A 121.0 . . ?
C13 C12 H12A 121.0 . . ?
C8 C13 C12 123.3(14) . . ?
C8 C13 S1 119.0(8) . . ?
C12 C13 S1 116.6(11) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 S1 121.0(4) . . ?
C19 C14 S1 118.9(4) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
N2 C19 C18 123.4(7) . . ?
N2 C19 C14 116.5(7) . . ?
C18 C19 C14 120.0 . . ?
C21 C20 N2 128.7(10) . . ?
C21 C20 H20A 115.7 . . ?
N2 C20 H20A 115.7 . . ?
C26 C21 C20 127.6(14) . . ?
C26 C21 C22 117.7(13) . . ?
C20 C21 C22 113.0(9) . . ?
C23 C22 C21 116.9(9) . . ?
C23 C22 H22A 121.6 . . ?
C21 C22 H22A 121.6 . . ?
C22 C23 C24 121.0(14) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 124.0(13) . . ?
C25 C24 H24A 118.0 . . ?
C23 C24 H24A 118.0 . . ?
C24 C25 O4 128.0(11) . . ?
C24 C25 C26 112.7(13) . . ?
O4 C25 C26 118.0(14) . . ?
C21 C26 O3 122.5(18) . . ?
C21 C26 C25 124(2) . . ?
O3 C26 C25 112.7(15) . . ?
O5 C27 C28 121.0(6) . . ?
O5 C27 C32 119.0(6) . . ?
C28 C27 C32 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C33 111.4(10) . . ?
C32 C31 C33 128.0(10) . . ?
O6 C32 C31 120.1(6) . . ?
O6 C32 C27 119.7(6) . . ?
C31 C32 C27 120.0 . . ?
N3 C33 C31 124.9(14) . . ?
N3 C33 H33A 117.6 . . ?
C31 C33 H33A 117.6 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 N3 123.0(7) . . ?
C39 C34 N3 115.9(7) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 S2 115.5(6) . . ?
C34 C39 S2 124.5(6) . . ?
C41 C40 C45 120.0 . . ?
C41 C40 S2 126.6(4) . . ?
C45 C40 S2 113.4(4) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 N4 115.9(6) . . ?
C40 C45 N4 124.0(6) . . ?
N4 C46 C47 142.3(13) . . ?
N4 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C46 123.0(7) . . ?
C52 C47 C46 116.9(7) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
O8 C51 C50 122.9(8) . . ?
O8 C51 C52 117.0(8) . . ?
C50 C51 C52 120.0 . . ?
O7 C52 C51 114.8(6) . . ?
O7 C52 C47 124.9(6) . . ?
C51 C52 C47 120.0 . . ?
O9 C53 C54 114.2(12) . . ?
O9 C53 C59 116.6(10) . . ?
C54 C53 C59 127.7(13) . . ?
C55 C54 C53 108.6(14) . . ?
C55 C54 H54A 125.7 . . ?
C53 C54 H54A 125.7 . . ?
C54 C55 C56 132.6(15) . . ?
C54 C55 H55A 113.7 . . ?
C56 C55 H55A 113.7 . . ?
C57 C56 C55 109.2(12) . . ?
C57 C56 H56A 125.4 . . ?
C55 C56 H56A 125.4 . . ?
C56 C57 C59 127.5(9) . . ?
C56 C57 C58 112.4(10) . . ?
C59 C57 C58 119.9(9) . . ?
O11 C58 C57 132.9(14) . . ?
O11 C58 H58A 113.5 . . ?
C57 C58 H58A 113.5 . . ?
O10 C59 C57 127.5(10) . . ?
O10 C59 C53 119.1(10) . . ?
C57 C59 C53 113.2(9) . . ?
O12 C60 C61 128.4(13) . . ?
O12 C60 C65 120.6(12) . . ?
C61 C60 C65 109.7(12) . . ?
C62 C61 C60 128.1(13) . . ?
C62 C61 H61A 115.9 . . ?
C60 C61 H61A 116.0 . . ?
C61 C62 C63 119.5(11) . . ?
C61 C62 H62A 120.2 . . ?
C63 C62 H62A 120.2 . . ?
C62 C63 C64 118.2(11) . . ?
C62 C63 H63A 120.9 . . ?
C64 C63 H63A 120.9 . . ?
C66 C64 C65 129.9(10) . . ?
C66 C64 C63 111.0(10) . . ?
C65 C64 C63 115.4(10) . . ?
O13 C65 C64 122.3(11) . . ?
O13 C65 C60 110.1(10) . . ?
C64 C65 C60 123.3(10) . . ?
O14 C66 C64 115.6(12) . . ?
N5 C67 H67A 109.5 . . ?
N5 C67 H67B 109.4 . . ?
H67A C67 H67B 109.5 . . ?
N5 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C68 H68A 109.5 . . ?
N5 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N5 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 O15 123.4(13) . . ?
N5 C69 H69A 118.3 . . ?
O15 C69 H69A 118.3 . . ?
O16 C70 H70A 109.5 . . ?
O16 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O16 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O17 C71 H71A 109.5 . . ?
O17 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O17 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O18 C72 H72A 109.5 . . ?
O18 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O18 C72 H72C 109.4 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         3.414
_refine_diff_density_min         -3.919
_refine_diff_density_rms         0.685
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
