# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1917954'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H160 Cd3 Cl12 La2 N48 O52'
_chemical_formula_weight         3763.06

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9409(12)
_cell_length_b                   15.4091(17)
_cell_length_c                   23.902(3)
_cell_angle_alpha                91.5770(10)
_cell_angle_beta                 100.6090(10)
_cell_angle_gamma                110.0480(10)
_cell_volume                     3702.8(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6547
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.96

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1902
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_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  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21048
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14262
_reflns_number_gt                11441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1484P)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         14262
_refine_ls_number_parameters     892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.2036
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.010
_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
La1 La 0.90505(2) 0.791997(15) 0.782193(10) 0.02716(6) Uani 1 1 d . . .
Cd1 Cd 1.04355(4) 1.26773(3) 0.650755(19) 0.05665(12) Uani 1 1 d . . .
Cd2 Cd 0.94690(10) 1.55374(6) 1.01341(4) 0.0681(3) Uani 0.50 1 d P . .
Cl5A Cl 1.0494(5) 1.2815(3) 0.75487(15) 0.1170(18) Uani 0.60 1 d P A 1
Cl5B Cl 1.0010(6) 1.3004(4) 0.7416(3) 0.1013(19) Uani 0.40 1 d P A 2
Cl6 Cl 0.9735(3) 0.9515(2) 0.74019(14) 0.1466(11) Uani 1 1 d . . .
Cl4 Cl 0.97967(14) 1.10687(9) 0.61517(6) 0.0566(3) Uani 1 1 d . A .
Cl3 Cl 1.26790(16) 1.36916(12) 0.64383(10) 0.0883(6) Uani 1 1 d . A .
Cl2 Cl 0.89187(16) 1.34082(11) 0.59755(10) 0.0847(6) Uani 1 1 d . A .
Cl1A Cl 0.8444(2) 1.38118(14) 1.00148(8) 0.0610(6) Uani 0.65 1 d P . 1
Cl1B Cl 0.9215(4) 1.4935(3) 0.95637(18) 0.0565(10) Uani 0.35 1 d P . 2
O11 O 0.9910(3) 0.7862(2) 0.69096(12) 0.0358(7) Uani 1 1 d . . .
O10 O 1.2116(3) 1.0390(2) 0.70753(13) 0.0398(8) Uani 1 1 d . . .
O12 O 1.4264(3) 1.1910(2) 0.81691(14) 0.0472(8) Uani 1 1 d . . .
O9 O 1.2523(3) 0.7907(2) 0.90084(15) 0.0396(8) Uani 1 1 d . . .
O8 O 1.7114(3) 0.7251(2) 0.83229(13) 0.0372(7) Uani 1 1 d . . .
O7 O 1.8729(3) 0.9171(2) 0.84354(13) 0.0371(7) Uani 1 1 d . . .
O6 O 1.7654(3) 1.0150(2) 0.71100(14) 0.0411(8) Uani 1 1 d . . .
O5 O 1.0147(3) 0.6700(2) 0.78470(13) 0.0385(7) Uani 1 1 d . . .
O4 O 1.5538(3) 0.9487(2) 0.56446(15) 0.0449(8) Uani 1 1 d . . .
O3 O 1.4487(3) 1.0290(2) 0.90521(14) 0.0436(8) Uani 1 1 d . . .
O2 O 1.4791(3) 0.6367(2) 0.69364(15) 0.0485(9) Uani 1 1 d . . .
O1 O 1.3873(3) 0.7372(2) 0.56134(16) 0.0557(9) Uani 1 1 d . . .
N8 N 1.5287(3) 1.1924(2) 0.74038(16) 0.0339(8) Uani 1 1 d . . .
N24 N 1.1930(4) 0.6629(2) 0.59137(16) 0.0388(9) Uani 1 1 d . . .
N23 N 1.2119(3) 0.7896(2) 0.54545(15) 0.0329(8) Uani 1 1 d . . .
N22 N 1.7984(3) 0.9281(2) 0.92696(14) 0.0282(8) Uani 1 1 d . . .
N21 N 1.3424(3) 0.9552(2) 0.55130(15) 0.0310(8) Uani 1 1 d . . .
N20 N 1.3612(3) 1.1184(2) 0.65479(15) 0.0311(8) Uani 1 1 d . . .
N19 N 1.3562(3) 0.5822(2) 0.76196(15) 0.0305(8) Uani 1 1 d . . .
N18 N 1.0065(3) 0.6734(2) 0.63120(14) 0.0298(8) Uani 1 1 d . . .
N17 N 1.6036(3) 0.9618(2) 0.93984(15) 0.0314(8) Uani 1 1 d . . .
N16 N 1.0764(3) 0.8181(2) 0.60885(14) 0.0293(8) Uani 1 1 d . . .
N15 N 1.7704(3) 1.1146(2) 0.78567(15) 0.0319(8) Uani 1 1 d . . .
N14 N 1.4671(3) 0.7984(2) 0.93536(15) 0.0319(8) Uani 1 1 d . . .
N13 N 1.2484(3) 0.5895(2) 0.67496(15) 0.0327(8) Uani 1 1 d . . .
N12 N 1.0554(3) 0.5896(2) 0.71087(15) 0.0305(8) Uani 1 1 d . . .
N11 N 1.5077(3) 1.0660(2) 0.60857(15) 0.0327(8) Uani 1 1 d . . .
N10 N 1.1702(3) 0.5969(2) 0.79922(14) 0.0293(8) Uani 1 1 d . . .
N9 N 1.8258(3) 1.0432(2) 0.87169(14) 0.0303(8) Uani 1 1 d . . .
N7 N 1.2093(3) 0.9821(2) 0.61665(14) 0.0282(8) Uani 1 1 d . . .
N6 N 1.5069(3) 0.6492(2) 0.85408(15) 0.0305(8) Uani 1 1 d . . .
N5 N 1.6377(4) 1.1858(3) 0.82732(16) 0.0382(9) Uani 1 1 d . . .
N4 N 1.6559(3) 0.7637(2) 0.91520(14) 0.0294(8) Uani 1 1 d . . .
N3 N 1.6682(3) 1.1248(2) 0.69852(15) 0.0319(8) Uani 1 1 d . . .
N2 N 1.3205(3) 0.6678(2) 0.88841(15) 0.0325(8) Uani 1 1 d . . .
N1 N 1.6738(3) 1.1029(2) 0.90993(15) 0.0352(9) Uani 1 1 d . . .
C26 C 1.2793(4) 1.0169(3) 0.57012(17) 0.0279(9) Uani 1 1 d . . .
C23 C 0.9558(4) 0.5991(3) 0.66542(18) 0.0310(10) Uani 1 1 d . . .
H23A H 0.8869 0.6098 0.6819 0.037 Uiso 1 1 calc R . .
H23B H 0.9153 0.5413 0.6408 0.037 Uiso 1 1 calc R . .
C13 C 1.1426(4) 0.5393(3) 0.70353(19) 0.0308(10) Uani 1 1 d . . .
H13A H 1.0932 0.4760 0.6853 0.037 Uiso 1 1 calc R . .
C30 C 1.4246(4) 1.1989(3) 0.69575(19) 0.0344(10) Uani 1 1 d . . .
H30A H 1.3573 1.2098 0.7133 0.041 Uiso 1 1 calc R . .
H30B H 1.4618 1.2523 0.6756 0.041 Uiso 1 1 calc R . .
C34 C 1.5122(4) 0.8901(3) 0.96504(19) 0.0364(10) Uani 1 1 d . . .
H34A H 1.5550 0.8880 1.0041 0.044 Uiso 1 1 calc R . .
H34B H 1.4353 0.9070 0.9666 0.044 Uiso 1 1 calc R . .
C37 C 1.4421(4) 0.6461(3) 0.90242(18) 0.0307(9) Uani 1 1 d . . .
C36 C 1.8753(4) 1.0990(3) 0.82760(19) 0.0340(10) Uani 1 1 d . . .
H36A H 1.9217 1.0687 0.8078 0.041 Uiso 1 1 calc R . .
H36B H 1.9390 1.1586 0.8454 0.041 Uiso 1 1 calc R . .
C35 C 1.3995(4) 1.1028(3) 0.60167(17) 0.0292(9) Uani 1 1 d . . .
C33 C 1.7476(4) 0.9895(3) 0.95541(17) 0.0304(9) Uani 1 1 d . . .
C32 C 1.3380(4) 0.7552(3) 0.90688(17) 0.0270(9) Uani 1 1 d . . .
C31 C 1.6322(4) 0.7150(3) 0.86417(17) 0.0288(9) Uani 1 1 d . . .
C29 C 1.2556(4) 1.0458(3) 0.66437(18) 0.0302(9) Uani 1 1 d . . .
C28 C 1.2743(4) 0.8686(3) 0.51556(17) 0.0336(10) Uani 1 1 d . . .
H28A H 1.3375 0.8544 0.4968 0.040 Uiso 1 1 calc R . .
H28B H 1.2064 0.8767 0.4860 0.040 Uiso 1 1 calc R . .
C27 C 1.0224(4) 0.7612(3) 0.64746(18) 0.0289(9) Uani 1 1 d . . .
C25 C 1.5209(4) 1.1896(3) 0.79643(19) 0.0335(10) Uani 1 1 d . . .
C24 C 1.0750(4) 0.6235(3) 0.76645(18) 0.0287(9) Uani 1 1 d . . .
C22 C 1.7818(4) 0.8339(3) 0.93999(18) 0.0307(9) Uani 1 1 d . . .
H22A H 1.8510 0.8172 0.9274 0.037 Uiso 1 1 calc R . .
H22B H 1.7959 0.8329 0.9812 0.037 Uiso 1 1 calc R . .
C21 C 1.0767(4) 0.9122(3) 0.60815(19) 0.0328(10) Uani 1 1 d . . .
H21A H 1.0334 0.9240 0.6380 0.039 Uiso 1 1 calc R . .
H21B H 1.0252 0.9179 0.5717 0.039 Uiso 1 1 calc R . .
C20 C 1.7914(4) 1.0806(3) 0.92279(18) 0.0314(9) Uani 1 1 d . . .
C19 C 1.5626(4) 1.0307(3) 0.91638(16) 0.0302(9) Uani 1 1 d . . .
C18 C 1.6657(5) 1.1883(3) 0.8890(2) 0.0400(11) Uani 1 1 d . . .
H18A H 1.7492 1.2384 0.9042 0.048 Uiso 1 1 calc R . .
H18B H 1.5966 1.2023 0.9035 0.048 Uiso 1 1 calc R . .
C17 C 1.7387(4) 1.0779(3) 0.72998(19) 0.0299(9) Uani 1 1 d . . .
C16 C 1.8018(5) 1.0046(4) 1.01931(19) 0.0448(12) Uani 1 1 d . . .
H16A H 1.7710 0.9467 1.0356 0.067 Uiso 1 1 calc R . .
H16B H 1.7716 1.0486 1.0362 0.067 Uiso 1 1 calc R . .
H16C H 1.8973 1.0279 1.0266 0.067 Uiso 1 1 calc R . .
C15 C 1.5409(4) 0.7341(3) 0.94281(18) 0.0304(9) Uani 1 1 d . . .
C14 C 1.6616(4) 1.2015(3) 0.73199(18) 0.0307(10) Uani 1 1 d . . .
H14A H 1.7049 1.2608 0.7175 0.037 Uiso 1 1 calc R . .
C4 C 1.8344(4) 0.9588(3) 0.87738(17) 0.0273(9) Uani 1 1 d . . .
C12 C 1.4767(4) 0.9856(3) 0.57417(17) 0.0314(9) Uani 1 1 d . . .
C11 C 1.1926(3) 0.6027(3) 0.86001(18) 0.0299(9) Uani 1 1 d . . .
H11A H 1.1842 0.5417 0.8721 0.036 Uiso 1 1 calc R . .
H11B H 1.1238 0.6202 0.8722 0.036 Uiso 1 1 calc R . .
C10 C 1.3716(4) 0.6062(3) 0.70956(19) 0.0306(9) Uani 1 1 d . . .
C9 C 1.4629(4) 0.5765(3) 0.8070(2) 0.0380(11) Uani 1 1 d . . .
H9A H 1.4325 0.5167 0.8220 0.046 Uiso 1 1 calc R . .
H9B H 1.5384 0.5795 0.7902 0.046 Uiso 1 1 calc R . .
C8 C 1.2173(4) 0.5405(3) 0.76511(18) 0.0285(9) Uani 1 1 d . . .
H8A H 1.1969 0.4776 0.7772 0.034 Uiso 1 1 calc R . .
C7 C 1.6457(4) 1.1169(3) 0.63629(19) 0.0357(10) Uani 1 1 d . . .
H7A H 1.7014 1.0858 0.6242 0.043 Uiso 1 1 calc R . .
H7B H 1.6726 1.1787 0.6237 0.043 Uiso 1 1 calc R . .
C6 C 1.0793(4) 0.7628(3) 0.55782(18) 0.0317(9) Uani 1 1 d . . .
C5 C 1.2774(5) 0.7312(3) 0.56623(19) 0.0410(11) Uani 1 1 d . . .
C3 C 1.7349(4) 1.1961(3) 0.79322(19) 0.0328(10) Uani 1 1 d . . .
H3A H 1.8137 1.2519 0.8066 0.039 Uiso 1 1 calc R . .
C2 C 1.0581(4) 0.6654(3) 0.57970(17) 0.0322(10) Uani 1 1 d . . .
C1 C 1.2288(4) 0.5878(3) 0.61316(19) 0.0389(10) Uani 1 1 d . . .
H1A H 1.3101 0.5897 0.6017 0.047 Uiso 1 1 calc R . .
H1B H 1.1595 0.5298 0.5962 0.047 Uiso 1 1 calc R . .
O1W O 0.7979(3) 1.5972(3) 0.9411(2) 0.0802(14) Uani 1 1 d . . .
O2W O 0.9529(7) 1.6241(3) 1.1071(2) 0.170(3) Uani 1 1 d . . .
O3W O 0.7416(3) 0.6341(3) 0.7310(2) 0.0764(13) Uani 1 1 d . . .
O4W O 0.7066(3) 0.8088(3) 0.71888(19) 0.0696(13) Uani 1 1 d . . .
O5W O 1.1459(3) 0.8897(3) 0.82212(19) 0.0591(11) Uani 1 1 d . . .
O6W O 0.9795(3) 0.7527(2) 0.88573(14) 0.0455(8) Uani 1 1 d . . .
O8W O 1.7173(7) 0.8552(6) 0.6104(3) 0.171(3) Uani 1 1 d . . .
O9W O 0.6867(7) 1.3924(5) 0.6559(4) 0.159(3) Uani 1 1 d . . .
C43 C 1.1890(5) 1.0411(3) 0.52126(19) 0.0420(11) Uani 1 1 d . . .
H43A H 1.1176 0.9856 0.5035 0.063 Uiso 1 1 calc R . .
H43B H 1.2395 1.0694 0.4935 0.063 Uiso 1 1 calc R . .
H43C H 1.1531 1.0836 0.5361 0.063 Uiso 1 1 calc R . .
C42 C 1.4344(5) 1.1902(3) 0.5688(2) 0.0478(13) Uani 1 1 d . . .
H42A H 1.5088 1.2390 0.5917 0.072 Uiso 1 1 calc R . .
H42B H 1.3593 1.2099 0.5608 0.072 Uiso 1 1 calc R . .
H42C H 1.4568 1.1759 0.5336 0.072 Uiso 1 1 calc R . .
C41 C 0.9716(5) 0.7649(4) 0.5083(2) 0.0491(13) Uani 1 1 d . . .
H41A H 0.9923 0.8269 0.4971 0.074 Uiso 1 1 calc R . .
H41B H 0.8875 0.7457 0.5199 0.074 Uiso 1 1 calc R . .
H41C H 0.9667 0.7235 0.4765 0.074 Uiso 1 1 calc R . .
C40 C 1.9167(5) 1.1618(4) 0.9561(2) 0.0532(14) Uani 1 1 d . . .
H40A H 1.9363 1.2135 0.9335 0.080 Uiso 1 1 calc R . .
H40B H 1.9912 1.1413 0.9635 0.080 Uiso 1 1 calc R . .
H40C H 1.8996 1.1803 0.9917 0.080 Uiso 1 1 calc R . .
C39 C 1.5783(5) 0.7204(4) 1.0055(2) 0.0523(13) Uani 1 1 d . . .
H39A H 1.6383 0.7782 1.0261 0.078 Uiso 1 1 calc R . .
H39B H 1.6206 0.6750 1.0090 0.078 Uiso 1 1 calc R . .
H39C H 1.4995 0.6994 1.0212 0.078 Uiso 1 1 calc R . .
C38 C 0.9602(6) 0.5824(4) 0.5383(2) 0.0583(16) Uani 1 1 d . . .
H38A H 0.9532 0.5258 0.5555 0.087 Uiso 1 1 calc R . .
H38B H 0.9918 0.5811 0.5035 0.087 Uiso 1 1 calc R . .
H38C H 0.8743 0.5884 0.5299 0.087 Uiso 1 1 calc R . .
C44 C 1.4255(6) 0.5546(4) 0.9292(3) 0.0568(14) Uani 1 1 d . . .
H44A H 1.3645 0.5038 0.9026 0.085 Uiso 1 1 calc R . .
H44B H 1.3915 0.5557 0.9634 0.085 Uiso 1 1 calc R . .
H44C H 1.5101 0.5469 0.9385 0.085 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
La1 O4W 2.503(4) . ?
La1 O5W 2.529(3) . ?
La1 O11 2.540(3) . ?
La1 O8 2.547(3) 1_455 ?
La1 O7 2.547(3) 1_455 ?
La1 O5 2.549(3) . ?
La1 O3W 2.581(4) . ?
La1 Cl6 2.600(3) . ?
La1 O6W 2.614(3) . ?
Cd1 Cl5B 2.377(6) . ?
Cd1 Cl4 2.4151(14) . ?
Cd1 Cl3 2.4554(17) . ?
Cd1 Cl5A 2.479(4) . ?
Cd1 Cl2 2.4946(19) . ?
Cd2 Cl1B 1.553(4) . ?
Cd2 Cl1B 1.868(4) 2_787 ?
Cd2 Cl1A 2.257(3) 2_787 ?
Cd2 O1W 2.422(4) . ?
Cd2 O2W 2.441(4) . ?
Cd2 Cd2 2.458(2) 2_787 ?
Cd2 Cl1A 2.491(2) . ?
Cl1A Cd2 2.257(3) 2_787 ?
Cl1B Cd2 1.868(4) 2_787 ?
Cl1B Cl1B 2.401(8) 2_787 ?
O11 C27 1.244(5) . ?
O10 C29 1.209(5) . ?
O12 C25 1.229(5) . ?
O9 C32 1.228(5) . ?
O8 C31 1.230(5) . ?
O8 La1 2.547(3) 1_655 ?
O7 C4 1.236(5) . ?
O7 La1 2.547(3) 1_655 ?
O6 C17 1.204(5) . ?
O5 C24 1.247(5) . ?
O4 C12 1.218(5) . ?
O3 C19 1.216(5) . ?
O2 C10 1.243(5) . ?
O1 C5 1.202(6) . ?
N8 C25 1.359(6) . ?
N8 C30 1.443(5) . ?
N8 C14 1.464(5) . ?
N24 C5 1.376(6) . ?
N24 C1 1.426(6) . ?
N24 C2 1.465(6) . ?
N23 C5 1.380(6) . ?
N23 C28 1.454(6) . ?
N23 C6 1.455(5) . ?
N22 C4 1.363(5) . ?
N22 C22 1.451(5) . ?
N22 C33 1.458(5) . ?
N21 C12 1.377(5) . ?
N21 C28 1.445(5) . ?
N21 C26 1.457(5) . ?
N20 C29 1.365(5) . ?
N20 C30 1.439(5) . ?
N20 C35 1.447(5) . ?
N19 C10 1.339(6) . ?
N19 C8 1.451(5) . ?
N19 C9 1.463(5) . ?
N18 C27 1.340(5) . ?
N18 C23 1.439(5) . ?
N18 C2 1.464(5) . ?
N17 C19 1.382(6) . ?
N17 C34 1.444(6) . ?
N17 C33 1.455(5) . ?
N16 C27 1.363(5) . ?
N16 C21 1.449(5) . ?
N16 C6 1.480(5) . ?
N15 C17 1.366(5) . ?
N15 C3 1.451(5) . ?
N15 C36 1.468(5) . ?
N14 C32 1.370(5) . ?
N14 C34 1.443(5) . ?
N14 C15 1.472(5) . ?
N13 C10 1.380(5) . ?
N13 C1 1.451(6) . ?
N13 C13 1.453(5) . ?
N12 C24 1.365(5) . ?
N12 C23 1.439(5) . ?
N12 C13 1.451(5) . ?
N11 C12 1.370(5) . ?
N11 C7 1.458(5) . ?
N11 C35 1.465(5) . ?
N10 C24 1.370(5) . ?
N10 C11 1.424(5) . ?
N10 C8 1.452(5) . ?
N9 C4 1.345(5) . ?
N9 C36 1.444(6) . ?
N9 C20 1.498(5) . ?
N7 C29 1.381(5) . ?
N7 C21 1.454(5) . ?
N7 C26 1.475(5) . ?
N6 C31 1.371(5) . ?
N6 C9 1.454(5) . ?
N6 C37 1.456(5) . ?
N5 C25 1.375(5) . ?
N5 C3 1.425(6) . ?
N5 C18 1.446(6) . ?
N4 C31 1.349(5) . ?
N4 C22 1.435(5) . ?
N4 C15 1.469(5) . ?
N3 C17 1.371(5) . ?
N3 C14 1.439(5) . ?
N3 C7 1.457(6) . ?
N2 C32 1.342(5) . ?
N2 C11 1.441(5) . ?
N2 C37 1.464(5) . ?
N1 C19 1.375(5) . ?
N1 C20 1.425(5) . ?
N1 C18 1.446(6) . ?
C26 C43 1.527(6) . ?
C26 C35 1.562(5) . ?
C13 C8 1.543(6) . ?
C37 C44 1.533(7) . ?
C37 C15 1.574(5) . ?
C35 C42 1.546(6) . ?
C33 C16 1.514(6) . ?
C33 C20 1.596(6) . ?
C20 C40 1.564(6) . ?
C15 C39 1.520(6) . ?
C14 C3 1.554(6) . ?
C6 C41 1.519(6) . ?
C6 C2 1.558(6) . ?
C2 C38 1.538(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4W La1 O5W 138.17(13) . . ?
O4W La1 O11 85.60(13) . . ?
O5W La1 O11 82.45(12) . . ?
O4W La1 O8 73.80(12) . 1_455 ?
O5W La1 O8 130.67(12) . 1_455 ?
O11 La1 O8 145.96(9) . 1_455 ?
O4W La1 O7 80.37(13) . 1_455 ?
O5W La1 O7 80.59(12) . 1_455 ?
O11 La1 O7 135.44(10) . 1_455 ?
O8 La1 O7 68.11(10) 1_455 1_455 ?
O4W La1 O5 133.65(13) . . ?
O5W La1 O5 78.60(11) . . ?
O11 La1 O5 70.45(10) . . ?
O8 La1 O5 104.73(10) 1_455 . ?
O7 La1 O5 143.54(10) 1_455 . ?
O4W La1 O3W 68.47(15) . . ?
O5W La1 O3W 145.80(13) . . ?
O11 La1 O3W 78.76(12) . . ?
O8 La1 O3W 68.64(12) 1_455 . ?
O7 La1 O3W 132.01(11) 1_455 . ?
O5 La1 O3W 68.28(12) . . ?
O4W La1 Cl6 70.16(12) . . ?
O5W La1 Cl6 68.21(11) . . ?
O11 La1 Cl6 67.54(10) . . ?
O8 La1 Cl6 126.47(10) 1_455 . ?
O7 La1 Cl6 67.91(10) 1_455 . ?
O5 La1 Cl6 128.79(10) . . ?
O3W La1 Cl6 127.74(14) . . ?
O4W La1 O6W 140.11(13) . . ?
O5W La1 O6W 69.70(12) . . ?
O11 La1 O6W 132.51(10) . . ?
O8 La1 O6W 67.16(9) 1_455 . ?
O7 La1 O6W 77.91(10) 1_455 . ?
O5 La1 O6W 66.92(10) . . ?
O3W La1 O6W 103.34(14) . . ?
Cl6 La1 O6W 128.91(11) . . ?
Cl5B Cd1 Cl4 117.78(15) . . ?
Cl5B Cd1 Cl3 109.78(14) . . ?
Cl4 Cd1 Cl3 116.00(6) . . ?
Cl5B Cd1 Cl5A 16.8(2) . . ?
Cl4 Cd1 Cl5A 110.32(12) . . ?
Cl3 Cd1 Cl5A 102.96(12) . . ?
Cl5B Cd1 Cl2 94.36(19) . . ?
Cl4 Cd1 Cl2 111.15(5) . . ?
Cl3 Cd1 Cl2 104.92(7) . . ?
Cl5A Cd1 Cl2 111.13(15) . . ?
Cl1B Cd2 Cl1B 88.6(2) . 2_787 ?
Cl1B Cd2 Cl1A 84.68(16) . 2_787 ?
Cl1B Cd2 Cl1A 59.51(14) 2_787 2_787 ?
Cl1B Cd2 O1W 71.2(2) . . ?
Cl1B Cd2 O1W 157.95(19) 2_787 . ?
Cl1A Cd2 O1W 108.40(12) 2_787 . ?
Cl1B Cd2 O2W 169.28(19) . . ?
Cl1B Cd2 O2W 92.2(2) 2_787 . ?
Cl1A Cd2 O2W 104.93(16) 2_787 . ?
O1W Cd2 O2W 109.3(2) . . ?
Cl1B Cd2 Cd2 49.45(16) . 2_787 ?
Cl1B Cd2 Cd2 39.18(13) 2_787 2_787 ?
Cl1A Cd2 Cd2 63.62(7) 2_787 2_787 ?
O1W Cd2 Cd2 120.03(14) . 2_787 ?
O2W Cd2 Cd2 130.5(2) . 2_787 ?
Cl1B Cd2 Cl1A 56.13(16) . . ?
Cl1B Cd2 Cl1A 72.24(14) 2_787 . ?
Cl1A Cd2 Cl1A 117.89(7) 2_787 . ?
O1W Cd2 Cl1A 101.99(11) . . ?
O2W Cd2 Cl1A 114.06(12) . . ?
Cd2 Cd2 Cl1A 54.27(7) 2_787 . ?
Cd2 Cl1A Cd2 62.11(7) 2_787 . ?
Cd2 Cl1B Cd2 91.4(2) . 2_787 ?
Cd2 Cl1B Cl1B 51.07(16) . 2_787 ?
Cd2 Cl1B Cl1B 40.30(14) 2_787 2_787 ?
C27 O11 La1 165.0(3) . . ?
C31 O8 La1 163.6(3) . 1_655 ?
C4 O7 La1 164.0(3) . 1_655 ?
C24 O5 La1 155.9(3) . . ?
C25 N8 C30 123.8(4) . . ?
C25 N8 C14 111.9(3) . . ?
C30 N8 C14 123.8(4) . . ?
C5 N24 C1 121.5(4) . . ?
C5 N24 C2 111.6(4) . . ?
C1 N24 C2 125.3(4) . . ?
C5 N23 C28 121.6(4) . . ?
C5 N23 C6 112.2(4) . . ?
C28 N23 C6 126.2(4) . . ?
C4 N22 C22 120.9(3) . . ?
C4 N22 C33 112.6(3) . . ?
C22 N22 C33 124.7(3) . . ?
C12 N21 C28 122.2(4) . . ?
C12 N21 C26 112.3(3) . . ?
C28 N21 C26 125.4(3) . . ?
C29 N20 C30 120.8(4) . . ?
C29 N20 C35 112.8(3) . . ?
C30 N20 C35 126.4(3) . . ?
C10 N19 C8 112.2(3) . . ?
C10 N19 C9 124.3(3) . . ?
C8 N19 C9 121.9(4) . . ?
C27 N18 C23 121.5(4) . . ?
C27 N18 C2 112.7(3) . . ?
C23 N18 C2 125.6(3) . . ?
C19 N17 C34 118.7(3) . . ?
C19 N17 C33 112.9(3) . . ?
C34 N17 C33 124.2(4) . . ?
C27 N16 C21 121.5(3) . . ?
C27 N16 C6 110.5(3) . . ?
C21 N16 C6 123.4(3) . . ?
C17 N15 C3 113.0(3) . . ?
C17 N15 C36 121.6(4) . . ?
C3 N15 C36 120.8(3) . . ?
C32 N14 C34 121.7(3) . . ?
C32 N14 C15 112.3(3) . . ?
C34 N14 C15 124.6(3) . . ?
C10 N13 C1 122.5(4) . . ?
C10 N13 C13 110.9(3) . . ?
C1 N13 C13 122.3(3) . . ?
C24 N12 C23 123.9(4) . . ?
C24 N12 C13 112.0(3) . . ?
C23 N12 C13 124.0(3) . . ?
C12 N11 C7 119.6(4) . . ?
C12 N11 C35 113.0(3) . . ?
C7 N11 C35 125.6(3) . . ?
C24 N10 C11 122.9(3) . . ?
C24 N10 C8 111.5(3) . . ?
C11 N10 C8 123.6(3) . . ?
C4 N9 C36 122.1(4) . . ?
C4 N9 C20 112.6(3) . . ?
C36 N9 C20 123.7(3) . . ?
C29 N7 C21 119.4(3) . . ?
C29 N7 C26 111.6(3) . . ?
C21 N7 C26 124.4(3) . . ?
C31 N6 C9 121.1(3) . . ?
C31 N6 C37 112.5(3) . . ?
C9 N6 C37 124.4(3) . . ?
C25 N5 C3 112.3(4) . . ?
C25 N5 C18 122.9(4) . . ?
C3 N5 C18 123.9(4) . . ?
C31 N4 C22 123.0(3) . . ?
C31 N4 C15 112.4(3) . . ?
C22 N4 C15 124.6(3) . . ?
C17 N3 C14 112.4(3) . . ?
C17 N3 C7 121.1(4) . . ?
C14 N3 C7 123.3(4) . . ?
C32 N2 C11 122.3(3) . . ?
C32 N2 C37 113.0(3) . . ?
C11 N2 C37 124.7(3) . . ?
C19 N1 C20 112.4(3) . . ?
C19 N1 C18 121.8(4) . . ?
C20 N1 C18 125.7(4) . . ?
N21 C26 N7 112.6(3) . . ?
N21 C26 C43 113.3(3) . . ?
N7 C26 C43 111.3(3) . . ?
N21 C26 C35 103.4(3) . . ?
N7 C26 C35 102.1(3) . . ?
C43 C26 C35 113.5(3) . . ?
N12 C23 N18 113.8(3) . . ?
N12 C13 N13 113.1(3) . . ?
N12 C13 C8 103.4(3) . . ?
N13 C13 C8 103.2(3) . . ?
N20 C30 N8 114.9(3) . . ?
N14 C34 N17 115.1(4) . . ?
N6 C37 N2 112.9(3) . . ?
N6 C37 C44 109.8(4) . . ?
N2 C37 C44 114.8(4) . . ?
N6 C37 C15 102.3(3) . . ?
N2 C37 C15 102.7(3) . . ?
C44 C37 C15 113.6(4) . . ?
N9 C36 N15 113.4(3) . . ?
N20 C35 N11 113.5(3) . . ?
N20 C35 C42 112.7(4) . . ?
N11 C35 C42 110.0(4) . . ?
N20 C35 C26 102.9(3) . . ?
N11 C35 C26 101.3(3) . . ?
C42 C35 C26 115.8(3) . . ?
N17 C33 N22 112.9(3) . . ?
N17 C33 C16 113.7(4) . . ?
N22 C33 C16 111.8(4) . . ?
N17 C33 C20 100.5(3) . . ?
N22 C33 C20 102.4(3) . . ?
C16 C33 C20 114.6(3) . . ?
O9 C32 N2 126.1(3) . . ?
O9 C32 N14 124.9(4) . . ?
N2 C32 N14 109.0(3) . . ?
O8 C31 N4 125.9(3) . . ?
O8 C31 N6 124.8(4) . . ?
N4 C31 N6 109.3(3) . . ?
O10 C29 N20 125.4(4) . . ?
O10 C29 N7 126.4(4) . . ?
N20 C29 N7 108.2(4) . . ?
N21 C28 N23 115.0(3) . . ?
O11 C27 N18 124.7(4) . . ?
O11 C27 N16 125.6(4) . . ?
N18 C27 N16 109.7(4) . . ?
O12 C25 N8 126.4(4) . . ?
O12 C25 N5 124.9(4) . . ?
N8 C25 N5 108.7(4) . . ?
O5 C24 N12 125.5(4) . . ?
O5 C24 N10 125.4(4) . . ?
N12 C24 N10 109.1(4) . . ?
N4 C22 N22 116.4(3) . . ?
N16 C21 N7 113.5(3) . . ?
N1 C20 N9 113.9(3) . . ?
N1 C20 C40 114.4(4) . . ?
N9 C20 C40 108.9(4) . . ?
N1 C20 C33 103.5(3) . . ?
N9 C20 C33 100.5(3) . . ?
C40 C20 C33 114.9(4) . . ?
O3 C19 N1 126.1(4) . . ?
O3 C19 N17 126.0(4) . . ?
N1 C19 N17 107.9(3) . . ?
N1 C18 N5 114.0(4) . . ?
O6 C17 N15 127.1(4) . . ?
O6 C17 N3 125.0(4) . . ?
N15 C17 N3 107.9(3) . . ?
N4 C15 N14 111.3(3) . . ?
N4 C15 C39 112.8(3) . . ?
N14 C15 C39 111.2(4) . . ?
N4 C15 C37 102.7(3) . . ?
N14 C15 C37 101.6(3) . . ?
C39 C15 C37 116.6(4) . . ?
N3 C14 N8 115.2(3) . . ?
N3 C14 C3 104.0(3) . . ?
N8 C14 C3 102.6(3) . . ?
O7 C4 N9 124.9(4) . . ?
O7 C4 N22 125.5(4) . . ?
N9 C4 N22 109.5(3) . . ?
O4 C12 N11 126.5(4) . . ?
O4 C12 N21 126.0(4) . . ?
N11 C12 N21 107.4(4) . . ?
N10 C11 N2 114.3(3) . . ?
O2 C10 N19 125.8(4) . . ?
O2 C10 N13 124.7(4) . . ?
N19 C10 N13 109.4(3) . . ?
N6 C9 N19 114.2(3) . . ?
N19 C8 N10 114.5(3) . . ?
N19 C8 C13 103.6(3) . . ?
N10 C8 C13 103.8(3) . . ?
N3 C7 N11 113.5(3) . . ?
N23 C6 N16 112.0(3) . . ?
N23 C6 C41 114.9(4) . . ?
N16 C6 C41 109.5(4) . . ?
N23 C6 C2 102.8(3) . . ?
N16 C6 C2 102.2(3) . . ?
C41 C6 C2 114.6(3) . . ?
O1 C5 N24 126.0(5) . . ?
O1 C5 N23 125.8(4) . . ?
N24 C5 N23 108.2(4) . . ?
N5 C3 N15 114.7(4) . . ?
N5 C3 C14 104.1(3) . . ?
N15 C3 C14 102.3(3) . . ?
N18 C2 N24 113.9(3) . . ?
N18 C2 C38 110.5(4) . . ?
N24 C2 C38 112.0(4) . . ?
N18 C2 C6 101.8(3) . . ?
N24 C2 C6 102.6(3) . . ?
C38 C2 C6 115.6(4) . . ?
N24 C1 N13 113.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         2.172
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.163

# 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 0.501 0.650 0.167 156 42 ' '
2 0.499 0.350 0.833 156 43 ' '
3 0.424 0.873 0.748 95 18 ' '
4 0.500 0.500 0.500 198 40 ' '
5 0.576 0.127 0.252 95 18 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_o
_database_code_depnum_ccdc_archive 'CCDC 1917957'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H84 Cd2 Cl10 N24 Nd2 O28'
_chemical_formula_weight         2265.13

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'
Cl Cl 0.1484 0.1585 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.023(6)
_cell_length_b                   12.837(6)
_cell_length_c                   13.440(6)
_cell_angle_alpha                79.253(6)
_cell_angle_beta                 64.689(7)
_cell_angle_gamma                81.772(7)
_cell_volume                     1837.6(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2597
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      23.93

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1126
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_T_max  0.7281
_exptl_absorpt_process_details   'sadabs (brucker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9872
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6447
_reflns_number_gt                3878
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.3550P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6447
_refine_ls_number_parameters     514
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1368
_refine_ls_wR_factor_ref         0.4402
_refine_ls_wR_factor_gt          0.4014
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.003

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
Nd1A Nd 0.39667(6) 1.07483(5) -0.13410(5) 0.06524(19) Uani 0.90 1 d P . .
Nd1B Nd 0.3467(12) 1.0618(9) -0.0265(6) 0.137(4) Uani 0.10 1 d P . .
Cl3 Cl 0.83978(19) 0.54891(16) 0.07621(17) 0.0471(6) Uani 1 1 d . . .
Cl4 Cl 1.0205(2) 0.57344(17) -0.27384(16) 0.0492(6) Uani 1 1 d . . .
Cl2 Cl 0.9425(3) 0.26630(19) -0.0603(2) 0.0704(8) Uani 1 1 d . . .
N11 N 0.8375(4) 1.1680(4) -0.6493(4) 0.0227(12) Uani 1 1 d . . .
N10 N 0.5054(4) 0.6134(4) -0.4215(4) 0.0224(12) Uani 1 1 d . . .
N9 N 0.5337(4) 0.6762(4) -0.2752(4) 0.0198(12) Uani 1 1 d . . .
N8 N 0.8418(4) 0.7772(4) -0.6596(4) 0.0200(12) Uani 1 1 d . . .
O4 O 0.5537(4) 0.6650(4) -0.6074(3) 0.0293(12) Uani 1 1 d . . .
O3 O 0.7371(4) 1.2439(4) -0.4889(4) 0.0395(14) Uani 1 1 d . . .
N7 N 0.3264(4) 0.7571(4) -0.2072(4) 0.0260(13) Uani 1 1 d . . .
N6 N 0.7285(4) 0.6982(5) -0.3821(4) 0.0282(14) Uani 1 1 d . . .
N5 N 0.2974(4) 0.6976(4) -0.3541(4) 0.0208(12) Uani 1 1 d . . .
N4 N 0.6972(4) 0.6486(4) -0.5343(4) 0.0198(12) Uani 1 1 d . . .
N3 N 0.1849(5) 0.8854(4) -0.1963(4) 0.0246(13) Uani 1 1 d . . .
O2 O 0.8187(5) 0.9637(4) -0.4123(4) 0.0427(15) Uani 1 1 d . . .
N2 N 0.8936(4) 0.9355(4) -0.7604(4) 0.0255(14) Uani 1 1 d . . .
C6 C 0.5817(5) 0.6454(4) -0.5298(5) 0.0187(14) Uani 1 1 d . . .
C10 C 0.8210(6) 0.8525(5) -0.7366(5) 0.0221(16) Uani 1 1 d . . .
N1 N 0.8823(5) 0.8237(4) -0.5133(4) 0.0248(14) Uani 1 1 d . . .
O1 O 0.6346(4) 0.7926(4) -0.2380(4) 0.0433(13) Uani 1 1 d U . .
C13 C 0.2407(5) 0.7127(5) -0.2391(5) 0.0183(14) Uani 1 1 d . . .
H13A H 0.2041 0.6490 -0.1891 0.022 Uiso 1 1 calc R . .
C18 C 0.5643(5) 0.5935(5) -0.3455(5) 0.0215(14) Uani 1 1 d . . .
C21 C 0.3751(5) 0.6009(5) -0.3907(5) 0.0213(15) Uani 1 1 d . . .
H21A H 0.3478 0.5419 -0.3312 0.026 Uiso 1 1 calc R . .
H21B H 0.3657 0.5842 -0.4540 0.026 Uiso 1 1 calc R . .
C20 C 0.9647(5) 0.9196(5) -0.6930(5) 0.0226(16) Uani 1 1 d . . .
C19 C 0.7059(5) 0.6134(5) -0.4271(5) 0.0239(15) Uani 1 1 d . . .
N12 N 0.9106(4) 0.9865(4) -0.6045(4) 0.0226(13) Uani 1 1 d . . .
C17 C 0.2831(6) 0.8524(5) -0.1754(5) 0.0238(16) Uani 1 1 d . . .
C16 C 0.6319(6) 0.7289(5) -0.2944(6) 0.0303(18) Uani 1 1 d . . .
C15 C 0.9273(5) 1.0980(5) -0.6164(5) 0.0260(15) Uani 1 1 d . . .
H15A H 1.0097 1.1123 -0.6717 0.031 Uiso 1 1 calc R . .
H15B H 0.9204 1.1143 -0.5463 0.031 Uiso 1 1 calc R . .
Cl1 Cl 0.7126(3) 0.4816(5) -0.1050(3) 0.1430(16) Uani 1 1 d . . .
C14 C 0.8653(5) 0.9290(6) -0.5013(5) 0.0262(17) Uani 1 1 d . . .
O5 O 0.3322(5) 0.9023(4) -0.1365(4) 0.0440(15) Uani 1 1 d . . .
C12 C 0.8519(5) 0.7371(6) -0.4209(6) 0.0344(18) Uani 1 1 d . . .
H12A H 0.9064 0.7084 -0.3888 0.041 Uiso 1 1 calc R . .
C11 C 0.0977(6) 0.9783(5) -0.1536(5) 0.0244(16) Uani 1 1 d . . .
H11A H 0.0140 0.9563 -0.1183 0.029 Uiso 1 1 calc R . .
H11B H 0.1154 1.0020 -0.0978 0.029 Uiso 1 1 calc R . .
O6 O 0.7487(4) 0.8493(4) -0.7767(4) 0.0371(13) Uani 1 1 d . . .
C9 C 0.7559(5) 1.2386(5) -0.5833(5) 0.0258(16) Uani 1 1 d . . .
C8 C 0.9372(5) 0.8056(5) -0.6305(5) 0.0219(16) Uani 1 1 d . . .
C7 C 0.5457(7) 0.4835(5) -0.2786(6) 0.037(2) Uani 1 1 d . . .
H7A H 0.4597 0.4774 -0.2312 0.055 Uiso 1 1 calc R . .
H7B H 0.5921 0.4722 -0.2340 0.055 Uiso 1 1 calc R . .
H7C H 0.5735 0.4310 -0.3282 0.055 Uiso 1 1 calc R . .
C5 C 0.8023(6) 0.6721(5) -0.6410(5) 0.0239(16) Uani 1 1 d . . .
H5A H 0.8707 0.6206 -0.6439 0.029 Uiso 1 1 calc R . .
H5B H 0.7800 0.6642 -0.7004 0.029 Uiso 1 1 calc R . .
C4 C 0.8520(6) 1.1964(5) -0.7643(5) 0.0231(16) Uani 1 1 d . . .
H4A H 0.9358 1.2162 -0.8140 0.028 Uiso 1 1 calc R . .
C3 C 1.0473(7) 0.7227(7) -0.6513(8) 0.050(3) Uani 1 1 d . . .
H3A H 1.0194 0.6563 -0.6064 0.075 Uiso 1 1 calc R . .
H3B H 1.1068 0.7466 -0.6320 0.075 Uiso 1 1 calc R . .
H3C H 1.0847 0.7135 -0.7284 0.075 Uiso 1 1 calc R . .
C2 C 0.7985(7) 0.5181(7) -0.4368(7) 0.046(2) Uani 1 1 d . . .
H2A H 0.8792 0.5389 -0.4881 0.068 Uiso 1 1 calc R . .
H2B H 0.7761 0.4633 -0.4631 0.068 Uiso 1 1 calc R . .
H2C H 0.7989 0.4918 -0.3652 0.068 Uiso 1 1 calc R . .
C1 C 1.1006(7) 0.9331(7) -0.7625(8) 0.053(3) Uani 1 1 d . . .
H1A H 1.1115 1.0045 -0.8007 0.079 Uiso 1 1 calc R . .
H1B H 1.1326 0.8840 -0.8158 0.079 Uiso 1 1 calc R . .
H1C H 1.1438 0.9194 -0.7151 0.079 Uiso 1 1 calc R . .
C22 C 0.4195(6) 0.6892(5) -0.1799(5) 0.0266(16) Uani 1 1 d . . .
H22A H 0.4349 0.7193 -0.1263 0.032 Uiso 1 1 calc R . .
H22B H 0.3882 0.6199 -0.1453 0.032 Uiso 1 1 calc R . .
O3W O 0.6077(6) 0.9980(6) -0.1826(7) 0.101(3) Uani 1 1 d . . .
H3WA H 0.6747 1.0430 -0.2032 0.121 Uiso 1 1 d R . .
H3WB H 0.6284 0.9253 -0.1984 0.121 Uiso 1 1 d R . .
O4W O 0.1757(7) 1.1529(9) 0.0012(7) 0.129(3) Uani 1 1 d . . .
H4WA H 0.1154 1.1803 -0.0142 0.155 Uiso 1 1 d R . .
H4WB H 0.1714 1.1787 0.0567 0.155 Uiso 1 1 d R . .
O5W O 0.1672(8) 1.2405(10) 0.1688(7) 0.108(4) Uani 1 1 d . . .
H5WA H 0.1177 1.2915 0.1983 0.130 Uiso 1 1 d R . .
H5WB H 0.2257 1.2321 0.1898 0.130 Uiso 1 1 d R . .
O7W O 0.3557(11) 0.9476(10) 0.0423(8) 0.154(4) Uani 1 1 d . . .
H7WA H 0.3601 0.9195 -0.0118 0.184 Uiso 1 1 d R . .
H7WB H 0.3108 1.0054 0.0449 0.184 Uiso 1 1 d R . .
O8W O 0.4078(11) 1.2616(9) -0.1734(8) 0.158(4) Uani 1 1 d . . .
H8WA H 0.4279 1.3041 -0.1481 0.189 Uiso 1 1 d R . .
H8WB H 0.4298 1.3003 -0.2509 0.189 Uiso 1 1 d R . .
O2W O 0.5032(9) 1.0657(12) -0.3340(7) 0.148(6) Uani 1 1 d . . .
H2WA H 0.4317 1.0958 -0.3027 0.177 Uiso 1 1 d R . .
H2WB H 0.5540 1.1134 -0.3688 0.177 Uiso 1 1 d R . .
O9W O 0.5569(14) 0.6479(11) 0.0170(12) 0.095(5) Uani 0.50 1 d P . .
H9WA H 0.6108 0.6041 -0.0215 0.114 Uiso 0.50 1 d PR . .
H9WB H 0.4869 0.6228 0.0421 0.114 Uiso 0.50 1 d PR . .
O6W O 0.4489(10) 1.1380(8) 0.0045(8) 0.127(4) Uani 1 1 d . . .
H6WA H 0.4959 1.1080 -0.0519 0.153 Uiso 1 1 d R . .
H6WB H 0.4561 1.2046 -0.0124 0.153 Uiso 1 1 d R . .
Cd1A Cd 0.92987(10) 0.45947(10) -0.08938(9) 0.0357(4) Uani 0.50 1 d P . .
Cd1B Cd 0.8997(2) 0.4680(2) -0.09456(19) 0.0358(6) Uani 0.25 1 d P . .
Cd1C Cd 0.9587(2) 0.45665(18) -0.10739(19) 0.0316(7) Uani 0.25 1 d P . .


_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
Nd1A Nd1B 1.294(8) . ?
Nd1A O8W 2.367(11) . ?
Nd1A O3W 2.438(7) . ?
Nd1A O2W 2.451(9) . ?
Nd1A O5 2.459(6) . ?
Nd1A O6W 2.496(12) . ?
Nd1A O6 2.511(5) 2_674 ?
Nd1A O7W 2.514(10) . ?
Nd1A O4W 2.675(9) . ?
Nd1B O7W 1.597(16) . ?
Nd1B O6W 1.890(18) . ?
Nd1B O4W 2.133(16) . ?
Nd1B O5 2.803(13) . ?
Nd1B O8W 2.902(15) . ?
Nd1B Nd1B 4.10(3) 2_675 ?
Cl3 Cd1A 2.445(3) . ?
Cl3 Cd1B 2.475(3) . ?
Cl3 Cd1C 2.619(4) 2_765 ?
Cl3 Cd1C 2.669(3) . ?
Cl3 Cd1A 2.836(3) 2_765 ?
Cl4 Cd1C 2.335(3) . ?
Cl4 Cd1B 2.470(3) . ?
Cl4 Cd1A 2.504(2) . ?
Cl2 Cd1C 2.422(3) . ?
Cl2 Cd1A 2.430(3) . ?
Cl2 Cd1B 2.561(4) . ?
N11 C9 1.368(8) . ?
N11 C4 1.460(8) . ?
N11 C15 1.467(8) . ?
N10 C6 1.368(7) . ?
N10 C18 1.442(9) . ?
N10 C21 1.464(7) . ?
N9 C16 1.348(9) . ?
N9 C22 1.437(7) . ?
N9 C18 1.457(8) . ?
N8 C10 1.360(8) . ?
N8 C5 1.437(8) . ?
N8 C8 1.469(9) . ?
O4 C6 1.201(8) . ?
O3 C9 1.203(9) . ?
N7 C17 1.332(8) . ?
N7 C22 1.449(8) . ?
N7 C13 1.486(9) . ?
N6 C16 1.328(8) . ?
N6 C19 1.447(9) . ?
N6 C12 1.475(8) . ?
N5 C9 1.358(9) 2_674 ?
N5 C13 1.437(7) . ?
N5 C21 1.469(7) . ?
N4 C6 1.370(8) . ?
N4 C5 1.464(7) . ?
N4 C19 1.470(9) . ?
N3 C17 1.322(9) . ?
N3 C4 1.456(9) 2_674 ?
N3 C11 1.495(8) . ?
O2 C14 1.225(8) . ?
N2 C10 1.378(9) . ?
N2 C11 1.422(8) 2_674 ?
N2 C20 1.461(9) . ?
C10 O6 1.212(9) . ?
N1 C14 1.368(9) . ?
N1 C12 1.458(9) . ?
N1 C8 1.474(8) . ?
O1 C16 1.228(10) . ?
C13 C4 1.486(8) 2_674 ?
C18 C7 1.516(9) . ?
C18 C19 1.609(8) . ?
C20 N12 1.461(8) . ?
C20 C1 1.512(9) . ?
C20 C8 1.548(9) . ?
C19 C2 1.516(9) . ?
N12 C14 1.361(8) . ?
N12 C15 1.443(8) . ?
C17 O5 1.236(10) . ?
Cl1 Cd1B 2.293(5) . ?
Cl1 Cd1A 2.680(5) . ?
Cl1 Cd1C 2.917(5) . ?
C11 N2 1.422(8) 2_674 ?
O6 Nd1A 2.511(5) 2_674 ?
C9 N5 1.358(9) 2_674 ?
C8 C3 1.534(10) . ?
C4 N3 1.456(9) 2_674 ?
C4 C13 1.486(8) 2_674 ?
Cd1A Cl3 2.836(3) 2_765 ?
Cd1B Cd1C 0.655(3) . ?
Cd1C Cl3 2.619(4) 2_765 ?

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
Nd1B Nd1A O8W 100.8(6) . . ?
Nd1B Nd1A O3W 104.5(6) . . ?
O8W Nd1A O3W 106.4(3) . . ?
Nd1B Nd1A O2W 169.8(6) . . ?
O8W Nd1A O2W 88.9(4) . . ?
O3W Nd1A O2W 69.1(3) . . ?
Nd1B Nd1A O5 91.2(6) . . ?
O8W Nd1A O5 156.3(3) . . ?
O3W Nd1A O5 90.0(2) . . ?
O2W Nd1A O5 81.0(4) . . ?
Nd1B Nd1A O6W 47.9(7) . . ?
O8W Nd1A O6W 70.3(4) . . ?
O3W Nd1A O6W 78.7(3) . . ?
O2W Nd1A O6W 134.8(4) . . ?
O5 Nd1A O6W 131.1(3) . . ?
Nd1B Nd1A O6 114.7(6) . 2_674 ?
O8W Nd1A O6 71.9(3) . 2_674 ?
O3W Nd1A O6 140.5(2) . 2_674 ?
O2W Nd1A O6 71.4(3) . 2_674 ?
O5 Nd1A O6 84.50(19) . 2_674 ?
O6W Nd1A O6 132.2(3) . 2_674 ?
Nd1B Nd1A O7W 33.3(6) . . ?
O8W Nd1A O7W 131.8(4) . . ?
O3W Nd1A O7W 82.8(3) . . ?
O2W Nd1A O7W 136.5(4) . . ?
O5 Nd1A O7W 66.0(3) . . ?
O6W Nd1A O7W 65.4(4) . . ?
O6 Nd1A O7W 128.8(3) 2_674 . ?
Nd1B Nd1A O4W 51.8(6) . . ?
O8W Nd1A O4W 75.3(3) . . ?
O3W Nd1A O4W 155.2(3) . . ?
O2W Nd1A O4W 135.5(3) . . ?
O5 Nd1A O4W 97.1(3) . . ?
O6W Nd1A O4W 78.7(3) . . ?
O6 Nd1A O4W 64.2(2) 2_674 . ?
O7W Nd1A O4W 78.4(3) . . ?
Nd1A Nd1B O7W 120.4(9) . . ?
Nd1A Nd1B O6W 101.6(8) . . ?
O7W Nd1B O6W 101.4(9) . . ?
Nd1A Nd1B O4W 99.7(7) . . ?
O7W Nd1B O4W 122.7(8) . . ?
O6W Nd1B O4W 109.1(7) . . ?
Nd1A Nd1B O5 61.3(5) . . ?
O7W Nd1B O5 70.0(6) . . ?
O6W Nd1B O5 147.2(7) . . ?
O4W Nd1B O5 101.6(6) . . ?
Nd1A Nd1B O8W 53.3(5) . . ?
O7W Nd1B O8W 163.2(9) . . ?
O6W Nd1B O8W 67.8(5) . . ?
O4W Nd1B O8W 73.9(5) . . ?
O5 Nd1B O8W 111.7(4) . . ?
Nd1A Nd1B Nd1B 98.4(7) . 2_675 ?
O7W Nd1B Nd1B 56.5(6) . 2_675 ?
O6W Nd1B Nd1B 54.0(5) . 2_675 ?
O4W Nd1B Nd1B 157.6(6) . 2_675 ?
O5 Nd1B Nd1B 98.5(4) . 2_675 ?
O8W Nd1B Nd1B 107.4(6) . 2_675 ?
Cd1A Cl3 Cd1B 9.19(7) . . ?
Cd1A Cl3 Cd1C 97.24(9) . 2_765 ?
Cd1B Cl3 Cd1C 106.21(10) . 2_765 ?
Cd1A Cl3 Cd1C 5.40(7) . . ?
Cd1B Cl3 Cd1C 13.99(8) . . ?
Cd1C Cl3 Cd1C 92.22(11) 2_765 . ?
Cd1A Cl3 Cd1A 92.39(8) . 2_765 ?
Cd1B Cl3 Cd1A 101.29(9) . 2_765 ?
Cd1C Cl3 Cd1A 5.20(6) 2_765 2_765 ?
Cd1C Cl3 Cd1A 87.31(9) . 2_765 ?
Cd1C Cl4 Cd1B 15.35(8) . . ?
Cd1C Cl4 Cd1A 6.68(6) . . ?
Cd1B Cl4 Cd1A 9.08(7) . . ?
Cd1C Cl2 Cd1A 7.76(6) . . ?
Cd1C Cl2 Cd1B 14.78(8) . . ?
Cd1A Cl2 Cd1B 8.58(7) . . ?
C9 N11 C4 111.3(5) . . ?
C9 N11 C15 122.1(5) . . ?
C4 N11 C15 123.5(4) . . ?
C6 N10 C18 114.7(5) . . ?
C6 N10 C21 120.2(5) . . ?
C18 N10 C21 125.0(5) . . ?
C16 N9 C22 120.8(6) . . ?
C16 N9 C18 113.0(5) . . ?
C22 N9 C18 125.0(5) . . ?
C10 N8 C5 119.9(6) . . ?
C10 N8 C8 111.8(5) . . ?
C5 N8 C8 125.4(5) . . ?
C17 N7 C22 124.6(6) . . ?
C17 N7 C13 111.2(5) . . ?
C22 N7 C13 121.1(5) . . ?
C16 N6 C19 114.0(5) . . ?
C16 N6 C12 122.9(6) . . ?
C19 N6 C12 122.7(5) . . ?
C9 N5 C13 113.4(5) 2_674 . ?
C9 N5 C21 122.1(5) 2_674 . ?
C13 N5 C21 121.6(5) . . ?
C6 N4 C5 120.7(5) . . ?
C6 N4 C19 114.0(4) . . ?
C5 N4 C19 124.9(5) . . ?
C17 N3 C4 111.7(5) . 2_674 ?
C17 N3 C11 125.1(6) . . ?
C4 N3 C11 120.7(5) 2_674 . ?
C10 N2 C11 122.4(6) . 2_674 ?
C10 N2 C20 112.1(5) . . ?
C11 N2 C20 125.3(5) 2_674 . ?
O4 C6 N10 126.5(6) . . ?
O4 C6 N4 126.0(5) . . ?
N10 C6 N4 107.5(5) . . ?
O6 C10 N8 126.1(6) . . ?
O6 C10 N2 124.9(6) . . ?
N8 C10 N2 109.0(6) . . ?
C14 N1 C12 124.2(5) . . ?
C14 N1 C8 113.0(5) . . ?
C12 N1 C8 122.8(5) . . ?
N5 C13 N7 111.4(4) . . ?
N5 C13 C4 103.6(5) . 2_674 ?
N7 C13 C4 102.3(5) . 2_674 ?
N10 C18 N9 113.5(5) . . ?
N10 C18 C7 112.8(6) . . ?
N9 C18 C7 112.1(5) . . ?
N10 C18 C19 102.4(4) . . ?
N9 C18 C19 101.3(5) . . ?
C7 C18 C19 113.9(5) . . ?
N10 C21 N5 111.8(5) . . ?
N2 C20 N12 110.6(5) . . ?
N2 C20 C1 112.5(6) . . ?
N12 C20 C1 112.9(6) . . ?
N2 C20 C8 103.0(5) . . ?
N12 C20 C8 103.8(5) . . ?
C1 C20 C8 113.3(5) . . ?
N6 C19 N4 113.3(5) . . ?
N6 C19 C2 113.4(6) . . ?
N4 C19 C2 109.8(5) . . ?
N6 C19 C18 101.7(4) . . ?
N4 C19 C18 101.3(5) . . ?
C2 C19 C18 116.7(5) . . ?
C14 N12 C15 119.6(6) . . ?
C14 N12 C20 112.7(5) . . ?
C15 N12 C20 126.0(5) . . ?
O5 C17 N3 126.5(6) . . ?
O5 C17 N7 123.8(7) . . ?
N3 C17 N7 109.6(6) . . ?
O1 C16 N6 124.3(6) . . ?
O1 C16 N9 126.0(6) . . ?
N6 C16 N9 109.7(6) . . ?
N12 C15 N11 113.3(6) . . ?
Cd1B Cl1 Cd1A 1.80(7) . . ?
Cd1B Cl1 Cd1C 4.43(8) . . ?
Cd1A Cl1 Cd1C 4.66(6) . . ?
O2 C14 N12 126.9(7) . . ?
O2 C14 N1 125.0(6) . . ?
N12 C14 N1 108.1(5) . . ?
C17 O5 Nd1A 147.1(5) . . ?
C17 O5 Nd1B 155.9(5) . . ?
Nd1A O5 Nd1B 27.49(19) . . ?
N1 C12 N6 115.2(6) . . ?
N2 C11 N3 112.2(4) 2_674 . ?
C10 O6 Nd1A 155.7(5) . 2_674 ?
O3 C9 N5 127.0(6) . 2_674 ?
O3 C9 N11 126.4(6) . . ?
N5 C9 N11 106.6(6) 2_674 . ?
N8 C8 N1 109.7(4) . . ?
N8 C8 C3 113.6(6) . . ?
N1 C8 C3 109.9(6) . . ?
N8 C8 C20 103.6(5) . . ?
N1 C8 C20 102.0(5) . . ?
C3 C8 C20 117.1(5) . . ?
N8 C5 N4 113.2(5) . . ?
N3 C4 N11 113.0(5) 2_674 . ?
N3 C4 C13 104.5(6) 2_674 2_674 ?
N11 C4 C13 104.4(5) . 2_674 ?
N9 C22 N7 113.0(5) . . ?
Nd1B O4W Nd1A 28.5(2) . . ?
Nd1B O7W Nd1A 26.4(4) . . ?
Nd1A O8W Nd1B 26.0(2) . . ?
Nd1B O6W Nd1A 30.5(3) . . ?
Cl2 Cd1A Cl3 117.16(9) . . ?
Cl2 Cd1A Cl4 125.27(9) . . ?
Cl3 Cd1A Cl4 117.26(9) . . ?
Cl2 Cd1A Cl1 95.13(15) . . ?
Cl3 Cd1A Cl1 90.86(12) . . ?
Cl4 Cd1A Cl1 89.41(12) . . ?
Cl2 Cd1A Cl3 88.71(10) . 2_765 ?
Cl3 Cd1A Cl3 87.61(8) . 2_765 ?
Cl4 Cd1A Cl3 88.14(8) . 2_765 ?
Cl1 Cd1A Cl3 176.15(14) . 2_765 ?
Cd1C Cd1B Cl1 159.9(4) . . ?
Cd1C Cd1B Cl4 70.5(3) . . ?
Cl1 Cd1B Cl4 99.93(16) . . ?
Cd1C Cd1B Cl3 100.1(4) . . ?
Cl1 Cd1B Cl3 100.03(15) . . ?
Cl4 Cd1B Cl3 117.39(13) . . ?
Cd1C Cd1B Cl2 70.5(3) . . ?
Cl1 Cd1B Cl2 102.00(19) . . ?
Cl4 Cd1B Cl2 121.14(11) . . ?
Cl3 Cd1B Cl2 111.42(12) . . ?
Cd1B Cd1C Cl4 94.2(3) . . ?
Cd1B Cd1C Cl2 94.8(3) . . ?
Cl4 Cd1C Cl2 134.22(14) . . ?
Cd1B Cd1C Cl3 153.7(4) . 2_765 ?
Cl4 Cd1C Cl3 97.22(11) . 2_765 ?
Cl2 Cd1C Cl3 94.12(12) . 2_765 ?
Cd1B Cd1C Cl3 65.9(3) . . ?
Cl4 Cd1C Cl3 115.07(12) . . ?
Cl2 Cd1C Cl3 109.55(11) . . ?
Cl3 Cd1C Cl3 87.78(11) 2_765 . ?
Cd1B Cd1C Cl1 15.7(3) . . ?
Cl4 Cd1C Cl1 87.28(14) . . ?
Cl2 Cd1C Cl1 89.52(16) . . ?
Cl3 Cd1C Cl1 169.39(14) 2_765 . ?
Cl3 Cd1C Cl1 81.61(12) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         4.949
_refine_diff_density_min         -3.905
_refine_diff_density_rms         0.394

# 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 0.339 0.730 0.181 22 4 ' '
2 0.500 1.000 0.500 70 24 ' '
3 0.489 0.355 0.969 10 2 ' '
4 0.522 0.639 0.021 8 12 ' '
5 0.669 0.265 0.811 20 29 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1917962'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H78 Cd Cl5 Ho N24 O25'
_chemical_formula_weight         1797.88

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'
Cl Cl 0.1484 0.1585 '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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.298(2)
_cell_length_b                   15.480(3)
_cell_length_c                   18.540(4)
_cell_angle_alpha                81.044(3)
_cell_angle_beta                 87.516(3)
_cell_angle_gamma                87.398(3)
_cell_volume                     3480.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2610
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      21.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7250
_exptl_absorpt_correction_T_max  0.7706
_exptl_absorpt_process_details   'sadabs (brucker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19731
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13360
_reflns_number_gt                9462
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0995P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13360
_refine_ls_number_parameters     920
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1914
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.009
_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
Ho1 Ho 0.74011(3) 0.72334(2) 0.726762(19) 0.02514(14) Uani 1 1 d . . .
Cd1 Cd 0.96545(6) 0.23936(5) 0.77635(4) 0.0432(2) Uani 1 1 d . . .
Cl1 Cl 1.0717(2) 0.2709(2) 0.66206(15) 0.0685(9) Uani 1 1 d . . .
Cl2 Cl 0.8690(3) 0.1076(2) 0.76764(16) 0.0721(9) Uani 1 1 d . . .
Cl3 Cl 1.0786(2) 0.20224(17) 0.88468(14) 0.0556(7) Uani 1 1 d . . .
Cl4 Cl 0.8528(2) 0.37351(18) 0.78291(15) 0.0625(7) Uani 1 1 d . . .
Cl5 Cl 1.3948(2) 0.2342(2) 0.6694(2) 0.0769(9) Uani 1 1 d . . .
C44 C 1.4130(6) 0.7824(5) 0.4723(5) 0.0309(18) Uani 1 1 d . . .
H44A H 1.4860 0.7765 0.4908 0.037 Uiso 1 1 calc R . .
H44B H 1.4198 0.7931 0.4194 0.037 Uiso 1 1 calc R . .
C43 C 1.4002(6) 0.4746(5) 0.5797(4) 0.0293(18) Uani 1 1 d . . .
H43A H 1.3799 0.4263 0.5560 0.035 Uiso 1 1 calc R . .
H43B H 1.4790 0.4737 0.5803 0.035 Uiso 1 1 calc R . .
O1 O 1.0108(4) 0.8707(4) 0.5479(3) 0.0374(14) Uani 1 1 d . . .
O2 O 1.4626(5) 0.8150(4) 0.8713(4) 0.0488(17) Uani 1 1 d . . .
O3 O 1.0019(5) 0.9116(4) 0.7235(4) 0.0480(16) Uani 1 1 d . . .
O4 O 1.4949(4) 0.6381(4) 0.5711(3) 0.0392(14) Uani 1 1 d . . .
O5 O 0.9924(4) 0.5822(4) 0.9096(3) 0.0354(14) Uani 1 1 d . . .
O6 O 1.4895(4) 0.8754(4) 0.5777(3) 0.0383(14) Uani 1 1 d . . .
O7 O 1.5136(4) 0.4801(4) 0.7122(3) 0.0388(14) Uani 1 1 d . . .
O8 O 1.4833(4) 0.5836(4) 0.8730(3) 0.0425(15) Uani 1 1 d . . .
O9 O 1.0112(4) 0.6704(4) 0.5375(3) 0.0387(14) Uani 1 1 d . . .
O10 O 0.9801(4) 0.7868(4) 0.9104(3) 0.0375(14) Uani 1 1 d . . .
O11 O 1.4820(4) 0.9733(4) 0.7342(3) 0.0394(14) Uani 1 1 d . . .
O12 O 1.0261(4) 0.5544(4) 0.7214(4) 0.0473(16) Uani 1 1 d . . .
O1W O 0.6027(5) 0.6205(5) 0.7497(3) 0.0546(19) Uani 1 1 d . . .
O2W O 0.8164(5) 0.5824(4) 0.7207(4) 0.061(2) Uani 1 1 d . . .
O3W O 0.7972(5) 0.8640(4) 0.7399(4) 0.0471(16) Uani 1 1 d . . .
O4W O 0.8862(5) 0.6982(4) 0.8092(3) 0.0476(16) Uani 1 1 d . . .
O5W O 0.8933(4) 0.7486(4) 0.6435(3) 0.0423(15) Uani 1 1 d . . .
O6W O 0.5843(5) 0.8182(4) 0.7057(3) 0.0433(15) Uani 1 1 d . . .
O7W O 1.6745(7) 0.9755(6) 0.8134(5) 0.083(3) Uani 1 1 d . . .
O13W O 0.7542(6) 0.8302(6) 0.9347(5) 0.079(2) Uani 1 1 d . . .
O9WA O 0.5597(13) 0.8230(12) 1.0443(9) 0.083(5) Uani 0.50 1 d PU A 1
O9WB O 1.3339(12) 0.2041(9) 0.8451(9) 0.068(4) Uani 0.50 1 d PU B 2
O11W O 0.7605(9) 0.7255(6) 0.4700(5) 0.104(3) Uani 1 1 d . . .
O12W O 0.6605(4) 0.7366(4) 0.8435(3) 0.0398(15) Uani 1 1 d . . .
O10W O 0.6789(4) 0.7106(4) 0.6104(3) 0.0337(13) Uani 1 1 d . . .
C42 C 1.3840(6) 0.9946(5) 0.7330(4) 0.0273(17) Uani 1 1 d . . .
N1 N 1.1623(5) 0.5779(4) 0.5384(4) 0.0313(15) Uani 1 1 d . . .
N2 N 1.3414(5) 0.5993(4) 0.9538(4) 0.0298(15) Uani 1 1 d . . .
N3 N 1.1270(5) 0.9702(5) 0.7893(4) 0.0342(16) Uani 1 1 d . . .
N4 N 1.1475(5) 0.4950(4) 0.9009(3) 0.0285(15) Uani 1 1 d . . .
N5 N 1.3260(5) 1.0177(4) 0.6723(4) 0.0296(15) Uani 1 1 d . . .
N6 N 1.3460(5) 0.9741(4) 0.5516(3) 0.0252(14) Uani 1 1 d . . .
N7 N 1.3598(5) 0.7000(4) 0.4946(3) 0.0254(14) Uani 1 1 d . . .
N8 N 1.3271(5) 0.7569(4) 0.9523(4) 0.0310(15) Uani 1 1 d . . .
N9 N 1.3168(5) 0.8987(5) 0.9066(4) 0.0350(16) Uani 1 1 d . . .
N10 N 1.3186(5) 1.0018(5) 0.7927(4) 0.0335(16) Uani 1 1 d . . .
N11 N 1.1556(5) 0.4595(4) 0.7786(4) 0.0299(15) Uani 1 1 d . . .
N12 N 1.1300(5) 1.0072(5) 0.6689(4) 0.0327(16) Uani 1 1 d . . .
N13 N 1.1645(5) 0.8643(4) 0.4739(4) 0.0288(15) Uani 1 1 d . . .
N14 N 1.1682(5) 0.7087(4) 0.4670(3) 0.0277(15) Uani 1 1 d . . .
N15 N 1.1598(5) 0.4886(4) 0.6577(4) 0.0301(15) Uani 1 1 d . . .
N16 N 1.3472(5) 0.4862(5) 0.8935(4) 0.0320(16) Uani 1 1 d . . .
N17 N 1.1445(5) 0.5932(4) 0.9761(3) 0.0279(15) Uani 1 1 d . . .
N18 N 1.3612(5) 0.5573(4) 0.5370(3) 0.0270(14) Uani 1 1 d . . .
N19 N 1.3585(5) 0.8571(4) 0.4966(3) 0.0250(14) Uani 1 1 d . . .
N20 N 1.3538(5) 0.4387(4) 0.7742(4) 0.0319(15) Uani 1 1 d . . .
N21 N 1.3561(5) 0.4621(4) 0.6544(4) 0.0283(15) Uani 1 1 d . . .
N22 N 1.1207(5) 0.8808(4) 0.9083(4) 0.0321(15) Uani 1 1 d . . .
N23 N 1.1499(5) 0.9621(4) 0.5493(4) 0.0299(15) Uani 1 1 d . . .
N24 N 1.1313(5) 0.7526(4) 0.9786(4) 0.0314(15) Uani 1 1 d . . .
C1 C 1.2693(8) 0.5187(7) 1.0685(5) 0.049(2) Uani 1 1 d . . .
H1A H 1.2713 0.5686 1.0933 0.073 Uiso 1 1 calc R . .
H1B H 1.3372 0.4856 1.0740 0.073 Uiso 1 1 calc R . .
H1C H 1.2109 0.4825 1.0892 0.073 Uiso 1 1 calc R . .
C41 C 1.2513(6) 0.5489(5) 0.9887(4) 0.0261(17) Uani 1 1 d . . .
C40 C 1.2100(6) 1.0340(5) 0.7738(5) 0.0323(19) Uani 1 1 d . . .
H40A H 1.1897 1.0870 0.7948 0.039 Uiso 1 1 calc R . .
C39 C 1.4066(6) 0.8999(5) 0.5451(4) 0.0234(16) Uani 1 1 d . . .
C38 C 1.0992(6) 0.6648(5) 1.0121(4) 0.0304(18) Uani 1 1 d . . .
H38A H 1.1212 0.6547 1.0624 0.036 Uiso 1 1 calc R . .
H38B H 1.0204 0.6633 1.0127 0.036 Uiso 1 1 calc R . .
C37 C 1.2163(6) 0.8874(5) 0.9505(5) 0.034(2) Uani 1 1 d . . .
C36 C 1.4168(6) 0.4634(5) 0.7128(4) 0.0280(17) Uani 1 1 d . . .
C35 C 1.1055(6) 0.5062(5) 0.7193(5) 0.0340(19) Uani 1 1 d . . .
C34 C 1.0909(7) 1.0177(5) 0.5963(4) 0.0340(19) Uani 1 1 d . . .
H34A H 1.0968 1.0784 0.5741 0.041 Uiso 1 1 calc R . .
H34B H 1.0144 1.0043 0.5989 0.041 Uiso 1 1 calc R . .
C33 C 1.3929(6) 0.4265(5) 0.8471(4) 0.0311(18) Uani 1 1 d . . .
H33A H 1.4713 0.4316 0.8441 0.037 Uiso 1 1 calc R . .
H33B H 1.3780 0.3673 0.8702 0.037 Uiso 1 1 calc R . .
C31 C 1.2681(6) 0.9072(5) 0.4610(4) 0.0249(16) Uani 1 1 d . . .
C30 C 1.2634(6) 0.5715(5) 0.4935(4) 0.0276(17) Uani 1 1 d . . .
C29 C 1.2500(6) 0.4262(5) 0.6736(4) 0.0301(18) Uani 1 1 d . . .
H29A H 1.2409 0.3728 0.6526 0.036 Uiso 1 1 calc R . .
C28 C 1.4121(6) 0.6321(5) 0.5388(4) 0.0251(17) Uani 1 1 d . . .
C27 C 1.1053(6) 0.6538(5) 0.5166(4) 0.0288(18) Uani 1 1 d . . .
C26 C 1.2748(6) 0.6680(5) 0.4536(4) 0.0280(17) Uani 1 1 d . . .
C25 C 1.3542(7) 0.9810(6) 0.8659(5) 0.038(2) Uani 1 1 d . . .
H25A H 1.3295 1.0280 0.8923 0.045 Uiso 1 1 calc R . .
H25B H 1.4332 0.9789 0.8645 0.045 Uiso 1 1 calc R . .
C24 C 1.1041(6) 0.4452(6) 0.8509(5) 0.035(2) Uani 1 1 d . . .
H24A H 1.0268 0.4598 0.8469 0.042 Uiso 1 1 calc R . .
H24B H 1.1120 0.3835 0.8707 0.042 Uiso 1 1 calc R . .
C23 C 1.0771(6) 0.9596(5) 0.7266(5) 0.0331(19) Uani 1 1 d . . .
C22 C 1.3995(6) 0.5592(6) 0.9033(4) 0.0307(18) Uani 1 1 d . . .
C21 C 1.2446(8) 0.3800(6) 0.9833(5) 0.050(2) Uani 1 1 d . . .
H21A H 1.2416 0.3389 0.9498 0.074 Uiso 1 1 calc R . .
H21B H 1.1818 0.3747 1.0161 0.074 Uiso 1 1 calc R . .
H21C H 1.3094 0.3681 1.0109 0.074 Uiso 1 1 calc R . .
C20 C 1.3761(6) 1.0341(6) 0.6007(4) 0.0329(19) Uani 1 1 d . . .
H20A H 1.4546 1.0301 0.6050 0.039 Uiso 1 1 calc R . .
H20B H 1.3565 1.0935 0.5788 0.039 Uiso 1 1 calc R . .
C19 C 1.0863(6) 0.5603(5) 0.9269(4) 0.0292(18) Uani 1 1 d . . .
C18 C 1.1312(6) 0.7954(5) 0.4365(4) 0.0299(18) Uani 1 1 d . . .
H18A H 1.0523 0.7972 0.4363 0.036 Uiso 1 1 calc R . .
H18B H 1.1579 0.8072 0.3860 0.036 Uiso 1 1 calc R . .
C17 C 1.2944(7) 0.9354(6) 0.3811(5) 0.043(2) Uani 1 1 d . . .
H17A H 1.3034 0.8847 0.3571 0.065 Uiso 1 1 calc R . .
H17B H 1.3605 0.9668 0.3754 0.065 Uiso 1 1 calc R . .
H17C H 1.2359 0.9726 0.3597 0.065 Uiso 1 1 calc R . .
C16 C 1.0691(6) 0.8050(6) 0.9306(4) 0.0314(19) Uani 1 1 d . . .
C15 C 1.2491(6) 0.4081(5) 0.7568(4) 0.0298(18) Uani 1 1 d . . .
H15A H 1.2419 0.3457 0.7753 0.036 Uiso 1 1 calc R . .
C14 C 1.2535(7) 0.5022(6) 0.4440(5) 0.042(2) Uani 1 1 d . . .
H14A H 1.2469 0.4458 0.4734 0.064 Uiso 1 1 calc R . .
H14B H 1.3172 0.5016 0.4123 0.064 Uiso 1 1 calc R . .
H14C H 1.1902 0.5158 0.4152 0.064 Uiso 1 1 calc R . .
C13 C 1.0997(6) 0.8956(5) 0.5267(4) 0.0287(18) Uani 1 1 d . . .
C12 C 1.1126(6) 0.5080(6) 0.5869(4) 0.035(2) Uani 1 1 d . . .
H12A H 1.1182 0.4556 0.5641 0.042 Uiso 1 1 calc R . .
H12B H 1.0358 0.5231 0.5935 0.042 Uiso 1 1 calc R . .
C11 C 1.2511(6) 0.9850(5) 0.5071(4) 0.0264(17) Uani 1 1 d . . .
C10 C 1.3760(6) 0.8229(6) 0.9074(5) 0.034(2) Uani 1 1 d . . .
C9 C 1.2185(6) 1.0532(6) 0.6901(4) 0.0331(19) Uani 1 1 d . . .
H9A H 1.2112 1.1161 0.6721 0.040 Uiso 1 1 calc R . .
C8 C 1.2437(7) 1.0774(6) 0.4621(5) 0.045(2) Uani 1 1 d . . .
H8A H 1.2334 1.1200 0.4946 0.068 Uiso 1 1 calc R . .
H8B H 1.1831 1.0817 0.4306 0.068 Uiso 1 1 calc R . .
H8C H 1.3097 1.0881 0.4332 0.068 Uiso 1 1 calc R . .
C7 C 1.3843(6) 0.6750(6) 0.9784(5) 0.0340(19) Uani 1 1 d . . .
H7A H 1.3813 0.6660 1.0314 0.041 Uiso 1 1 calc R . .
H7B H 1.4602 0.6795 0.9624 0.041 Uiso 1 1 calc R . .
C6 C 1.2463(6) 0.4728(5) 0.9409(4) 0.0286(18) Uani 1 1 d . . .
C5 C 1.0707(7) 0.9531(6) 0.8614(5) 0.042(2) Uani 1 1 d . . .
H5A H 1.0711 1.0051 0.8845 0.051 Uiso 1 1 calc R . .
H5B H 0.9954 0.9406 0.8551 0.051 Uiso 1 1 calc R . .
C4 C 1.3054(8) 0.6770(6) 0.3732(4) 0.045(2) Uani 1 1 d . . .
H4A H 1.3107 0.7378 0.3534 0.068 Uiso 1 1 calc R . .
H4B H 1.2506 0.6519 0.3484 0.068 Uiso 1 1 calc R . .
H4C H 1.3743 0.6470 0.3666 0.068 Uiso 1 1 calc R . .
C3 C 1.2325(6) 0.7923(6) 0.9923(4) 0.035(2) Uani 1 1 d . . .
C2 C 1.2530(9) 0.7890(8) 1.0729(6) 0.065(3) Uani 1 1 d . . .
H2A H 1.2619 0.7292 1.0956 0.098 Uiso 1 1 calc R . .
H2B H 1.1923 0.8165 1.0959 0.098 Uiso 1 1 calc R . .
H2C H 1.3180 0.8193 1.0780 0.098 Uiso 1 1 calc R . .
C32 C 1.1907(10) 0.9602(7) 0.9983(6) 0.066(3) Uani 1 1 d . . .
H32A H 1.1829 1.0157 0.9673 0.100 Uiso 1 1 calc R . .
H32B H 1.2491 0.9617 1.0307 0.100 Uiso 1 1 calc R . .
H32C H 1.1242 0.9481 1.0264 0.100 Uiso 1 1 calc R . .
O8WA O 1.395(2) 0.6891(18) 1.2022(13) 0.143(9) Uani 0.50 1 d PU C 1
O8WB O 1.431(2) 0.8476(18) 1.2065(13) 0.147(9) Uani 0.50 1 d PU D 2


_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 O2W 2.353(6) . ?
Ho1 O1W 2.354(6) . ?
Ho1 O10W 2.355(5) . ?
Ho1 O6W 2.368(6) . ?
Ho1 O3W 2.369(6) . ?
Ho1 O12W 2.372(5) . ?
Ho1 O4W 2.389(6) . ?
Ho1 O5W 2.390(5) . ?
Cd1 Cl2 2.435(3) . ?
Cd1 Cl1 2.435(3) . ?
Cd1 Cl4 2.459(3) . ?
Cd1 Cl3 2.472(3) . ?
C44 N19 1.434(9) . ?
C44 N7 1.453(10) . ?
C43 N21 1.454(10) . ?
C43 N18 1.468(10) . ?
O1 C13 1.206(9) . ?
O2 C10 1.244(9) . ?
O3 C23 1.221(9) . ?
O4 C28 1.218(8) . ?
O5 C19 1.231(9) . ?
O6 C39 1.223(8) . ?
O7 C36 1.229(9) . ?
O8 C22 1.199(9) . ?
O9 C27 1.233(9) . ?
O10 C16 1.230(9) . ?
O11 C42 1.235(9) . ?
O12 C35 1.204(9) . ?
C42 N5 1.351(10) . ?
C42 N10 1.355(10) . ?
N1 C27 1.355(10) . ?
N1 C12 1.436(10) . ?
N1 C30 1.474(9) . ?
N2 C22 1.362(10) . ?
N2 C7 1.450(10) . ?
N2 C41 1.454(9) . ?
N3 C23 1.373(10) . ?
N3 C40 1.442(10) . ?
N3 C5 1.471(10) . ?
N4 C19 1.368(10) . ?
N4 C24 1.428(10) . ?
N4 C6 1.451(9) . ?
N5 C20 1.431(10) . ?
N5 C9 1.453(10) . ?
N6 C39 1.359(9) . ?
N6 C11 1.446(9) . ?
N6 C20 1.467(9) . ?
N7 C28 1.381(10) . ?
N7 C26 1.465(9) . ?
N8 C10 1.359(10) . ?
N8 C7 1.447(11) . ?
N8 C3 1.482(10) . ?
N9 C10 1.351(11) . ?
N9 C37 1.452(10) . ?
N9 C25 1.459(11) . ?
N10 C25 1.428(10) . ?
N10 C40 1.443(10) . ?
N11 C35 1.371(11) . ?
N11 C15 1.447(9) . ?
N11 C24 1.448(10) . ?
N12 C23 1.358(10) . ?
N12 C9 1.428(10) . ?
N12 C34 1.434(10) . ?
N13 C13 1.368(10) . ?
N13 C18 1.442(9) . ?
N13 C31 1.458(9) . ?
N14 C27 1.385(10) . ?
N14 C18 1.435(10) . ?
N14 C26 1.457(10) . ?
N15 C35 1.356(10) . ?
N15 C12 1.442(10) . ?
N15 C29 1.446(10) . ?
N16 C22 1.366(10) . ?
N16 C33 1.437(9) . ?
N16 C6 1.493(9) . ?
N17 C19 1.356(10) . ?
N17 C38 1.458(10) . ?
N17 C41 1.465(9) . ?
N18 C28 1.347(9) . ?
N18 C30 1.466(9) . ?
N19 C39 1.366(9) . ?
N19 C31 1.449(9) . ?
N20 C36 1.364(10) . ?
N20 C33 1.436(10) . ?
N20 C15 1.458(10) . ?
N21 C36 1.344(10) . ?
N21 C29 1.450(9) . ?
N22 C16 1.358(10) . ?
N22 C5 1.438(11) . ?
N22 C37 1.457(10) . ?
N23 C13 1.352(10) . ?
N23 C34 1.465(10) . ?
N23 C11 1.469(9) . ?
N24 C16 1.346(10) . ?
N24 C3 1.462(10) . ?
N24 C38 1.467(10) . ?
C1 C41 1.503(11) . ?
C41 C6 1.585(11) . ?
C40 C9 1.534(11) . ?
C37 C32 1.552(12) . ?
C37 C3 1.562(12) . ?
C31 C17 1.504(11) . ?
C31 C11 1.583(10) . ?
C30 C14 1.528(10) . ?
C30 C26 1.571(11) . ?
C29 C15 1.525(11) . ?
C26 C4 1.509(11) . ?
C21 C6 1.528(11) . ?
C11 C8 1.541(11) . ?
C3 C2 1.518(12) . ?

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
O2W Ho1 O1W 70.5(2) . . ?
O2W Ho1 O10W 82.9(2) . . ?
O1W Ho1 O10W 75.3(2) . . ?
O2W Ho1 O6W 145.7(2) . . ?
O1W Ho1 O6W 80.2(2) . . ?
O10W Ho1 O6W 72.54(19) . . ?
O2W Ho1 O3W 139.1(2) . . ?
O1W Ho1 O3W 147.2(2) . . ?
O10W Ho1 O3W 115.2(2) . . ?
O6W Ho1 O3W 74.4(2) . . ?
O2W Ho1 O12W 112.7(3) . . ?
O1W Ho1 O12W 73.3(2) . . ?
O10W Ho1 O12W 137.02(18) . . ?
O6W Ho1 O12W 73.8(2) . . ?
O3W Ho1 O12W 79.8(2) . . ?
O2W Ho1 O4W 72.3(2) . . ?
O1W Ho1 O4W 114.7(2) . . ?
O10W Ho1 O4W 146.9(2) . . ?
O6W Ho1 O4W 138.6(2) . . ?
O3W Ho1 O4W 74.4(2) . . ?
O12W Ho1 O4W 74.4(2) . . ?
O2W Ho1 O5W 76.0(2) . . ?
O1W Ho1 O5W 136.4(2) . . ?
O10W Ho1 O5W 73.54(19) . . ?
O6W Ho1 O5W 117.6(2) . . ?
O3W Ho1 O5W 75.0(2) . . ?
O12W Ho1 O5W 147.5(2) . . ?
O4W Ho1 O5W 79.3(2) . . ?
Cl2 Cd1 Cl1 105.54(10) . . ?
Cl2 Cd1 Cl4 116.61(11) . . ?
Cl1 Cd1 Cl4 104.53(11) . . ?
Cl2 Cd1 Cl3 105.79(10) . . ?
Cl1 Cd1 Cl3 113.43(10) . . ?
Cl4 Cd1 Cl3 111.05(9) . . ?
N19 C44 N7 115.1(6) . . ?
N21 C43 N18 112.7(6) . . ?
O11 C42 N5 125.7(7) . . ?
O11 C42 N10 125.2(8) . . ?
N5 C42 N10 109.1(7) . . ?
C27 N1 C12 120.6(7) . . ?
C27 N1 C30 111.2(6) . . ?
C12 N1 C30 126.6(7) . . ?
C22 N2 C7 119.6(6) . . ?
C22 N2 C41 113.5(6) . . ?
C7 N2 C41 125.6(6) . . ?
C23 N3 C40 110.9(7) . . ?
C23 N3 C5 121.6(7) . . ?
C40 N3 C5 121.6(7) . . ?
C19 N4 C24 121.0(7) . . ?
C19 N4 C6 112.0(6) . . ?
C24 N4 C6 125.8(7) . . ?
C42 N5 C20 122.5(6) . . ?
C42 N5 C9 111.1(6) . . ?
C20 N5 C9 122.9(7) . . ?
C39 N6 C11 113.2(6) . . ?
C39 N6 C20 121.5(6) . . ?
C11 N6 C20 125.4(6) . . ?
C28 N7 C44 120.2(6) . . ?
C28 N7 C26 111.3(6) . . ?
C44 N7 C26 124.3(7) . . ?
C10 N8 C7 122.2(7) . . ?
C10 N8 C3 110.1(7) . . ?
C7 N8 C3 123.2(7) . . ?
C10 N9 C37 112.4(7) . . ?
C10 N9 C25 121.7(7) . . ?
C37 N9 C25 125.9(7) . . ?
C42 N10 C25 123.5(7) . . ?
C42 N10 C40 112.4(7) . . ?
C25 N10 C40 124.1(7) . . ?
C35 N11 C15 111.7(6) . . ?
C35 N11 C24 122.8(7) . . ?
C15 N11 C24 123.5(7) . . ?
C23 N12 C9 113.0(7) . . ?
C23 N12 C34 122.2(7) . . ?
C9 N12 C34 124.3(7) . . ?
C13 N13 C18 122.2(6) . . ?
C13 N13 C31 112.9(6) . . ?
C18 N13 C31 124.9(6) . . ?
C27 N14 C18 122.6(6) . . ?
C27 N14 C26 111.3(6) . . ?
C18 N14 C26 126.1(6) . . ?
C35 N15 C12 122.1(7) . . ?
C35 N15 C29 112.1(7) . . ?
C12 N15 C29 123.1(7) . . ?
C22 N16 C33 121.8(6) . . ?
C22 N16 C6 112.4(6) . . ?
C33 N16 C6 125.5(7) . . ?
C19 N17 C38 120.6(6) . . ?
C19 N17 C41 113.5(6) . . ?
C38 N17 C41 125.9(6) . . ?
C28 N18 C30 112.3(6) . . ?
C28 N18 C43 120.6(6) . . ?
C30 N18 C43 126.9(6) . . ?
C39 N19 C44 120.0(6) . . ?
C39 N19 C31 112.9(6) . . ?
C44 N19 C31 125.2(6) . . ?
C36 N20 C33 124.3(7) . . ?
C36 N20 C15 111.6(6) . . ?
C33 N20 C15 122.9(7) . . ?
C36 N21 C29 113.1(6) . . ?
C36 N21 C43 123.4(6) . . ?
C29 N21 C43 122.0(6) . . ?
C16 N22 C5 122.1(7) . . ?
C16 N22 C37 112.1(7) . . ?
C5 N22 C37 124.2(7) . . ?
C13 N23 C34 120.3(6) . . ?
C13 N23 C11 112.9(6) . . ?
C34 N23 C11 124.7(6) . . ?
C16 N24 C3 112.9(7) . . ?
C16 N24 C38 122.4(7) . . ?
C3 N24 C38 124.7(7) . . ?
N2 C41 N17 113.6(6) . . ?
N2 C41 C1 111.5(7) . . ?
N17 C41 C1 112.3(6) . . ?
N2 C41 C6 102.7(6) . . ?
N17 C41 C6 101.2(6) . . ?
C1 C41 C6 115.0(7) . . ?
N3 C40 N10 115.0(7) . . ?
N3 C40 C9 104.2(7) . . ?
N10 C40 C9 102.7(6) . . ?
O6 C39 N6 125.7(7) . . ?
O6 C39 N19 125.9(7) . . ?
N6 C39 N19 108.3(6) . . ?
N17 C38 N24 115.5(6) . . ?
N9 C37 N22 113.9(7) . . ?
N9 C37 C32 113.9(7) . . ?
N22 C37 C32 107.6(7) . . ?
N9 C37 C3 102.2(6) . . ?
N22 C37 C3 102.5(6) . . ?
C32 C37 C3 116.3(8) . . ?
O7 C36 N21 126.9(7) . . ?
O7 C36 N20 124.8(8) . . ?
N21 C36 N20 108.2(7) . . ?
O12 C35 N15 125.6(9) . . ?
O12 C35 N11 125.8(8) . . ?
N15 C35 N11 108.5(7) . . ?
N12 C34 N23 113.7(7) . . ?
N20 C33 N16 115.7(7) . . ?
N19 C31 N13 113.9(6) . . ?
N19 C31 C17 111.1(6) . . ?
N13 C31 C17 112.4(6) . . ?
N19 C31 C11 102.0(6) . . ?
N13 C31 C11 102.2(6) . . ?
C17 C31 C11 114.6(6) . . ?
N18 C30 N1 113.0(6) . . ?
N18 C30 C14 112.6(7) . . ?
N1 C30 C14 110.0(6) . . ?
N18 C30 C26 102.4(6) . . ?
N1 C30 C26 102.4(6) . . ?
C14 C30 C26 115.9(7) . . ?
N15 C29 N21 114.1(6) . . ?
N15 C29 C15 103.9(6) . . ?
N21 C29 C15 103.1(6) . . ?
O4 C28 N18 125.3(8) . . ?
O4 C28 N7 125.2(7) . . ?
N18 C28 N7 109.4(6) . . ?
O9 C27 N1 124.6(7) . . ?
O9 C27 N14 125.6(8) . . ?
N1 C27 N14 109.8(6) . . ?
N14 C26 N7 112.3(6) . . ?
N14 C26 C4 112.0(7) . . ?
N7 C26 C4 111.5(7) . . ?
N14 C26 C30 103.0(6) . . ?
N7 C26 C30 102.3(6) . . ?
C4 C26 C30 115.1(7) . . ?
N10 C25 N9 115.5(6) . . ?
N4 C24 N11 114.0(6) . . ?
O3 C23 N12 126.4(8) . . ?
O3 C23 N3 125.2(8) . . ?
N12 C23 N3 108.3(7) . . ?
O8 C22 N2 125.6(8) . . ?
O8 C22 N16 125.7(8) . . ?
N2 C22 N16 108.7(6) . . ?
N5 C20 N6 114.4(6) . . ?
O5 C19 N17 126.6(7) . . ?
O5 C19 N4 124.5(7) . . ?
N17 C19 N4 108.8(7) . . ?
N14 C18 N13 115.2(6) . . ?
O10 C16 N24 125.3(8) . . ?
O10 C16 N22 125.8(8) . . ?
N24 C16 N22 108.9(7) . . ?
N11 C15 N20 114.5(6) . . ?
N11 C15 C29 103.7(6) . . ?
N20 C15 C29 103.5(6) . . ?
O1 C13 N23 125.2(8) . . ?
O1 C13 N13 125.9(7) . . ?
N23 C13 N13 108.8(6) . . ?
N1 C12 N15 114.4(6) . . ?
N6 C11 N23 113.0(6) . . ?
N6 C11 C8 111.0(6) . . ?
N23 C11 C8 112.4(7) . . ?
N6 C11 C31 102.4(6) . . ?
N23 C11 C31 102.0(6) . . ?
C8 C11 C31 115.5(7) . . ?
O2 C10 N9 124.4(8) . . ?
O2 C10 N8 125.2(8) . . ?
N9 C10 N8 110.4(7) . . ?
N12 C9 N5 114.8(7) . . ?
N12 C9 C40 102.9(6) . . ?
N5 C9 C40 103.7(7) . . ?
N8 C7 N2 114.3(6) . . ?
N4 C6 N16 112.9(6) . . ?
N4 C6 C21 111.3(7) . . ?
N16 C6 C21 111.4(7) . . ?
N4 C6 C41 103.4(6) . . ?
N16 C6 C41 101.7(6) . . ?
C21 C6 C41 115.8(7) . . ?
N22 C5 N3 112.2(7) . . ?
N24 C3 N8 111.8(6) . . ?
N24 C3 C2 113.7(7) . . ?
N8 C3 C2 112.2(7) . . ?
N24 C3 C37 102.0(7) . . ?
N8 C3 C37 102.9(6) . . ?
C2 C3 C37 113.3(8) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.163
####################################################################### 
# 
# 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_p_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1917955'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H92 Cd2 Ce2 Cl8 N26 O38'
_chemical_formula_weight         2382.08

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'
Cl Cl 0.1484 0.1585 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.786(4)
_cell_length_b                   12.205(4)
_cell_length_c                   16.776(8)
_cell_angle_alpha                109.814(7)
_cell_angle_beta                 101.083(7)
_cell_angle_gamma                104.474(5)
_cell_volume                     2094.2(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6664
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1190
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_T_max  0.6881
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_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  'Bruker CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12875
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8157
_reflns_number_gt                7265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0852P)²+3.4381P] 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         8157
_refine_ls_number_parameters     523
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.008
_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
Ce1 Ce 0.831841(11) 0.051559(11) 0.184027(8) 0.02764(3) Uani 1 1 d . . .
Cd1 Cd 1.24418(2) 0.60001(2) 0.323571(15) 0.05252(7) Uani 1 1 d . . .
Cl3 Cl 1.09668(7) 0.54057(7) 0.17619(5) 0.0567(2) Uani 1 1 d . . .
Cl4 Cl 1.26808(8) 0.42026(7) 0.34645(6) 0.0623(3) Uani 1 1 d . . .
Cl2 Cl 1.44609(9) 0.72322(8) 0.32664(6) 0.0645(3) Uani 1 1 d . . .
Cl1 Cl 1.17973(15) 0.72775(19) 0.43947(11) 0.1603(7) Uani 1 1 d . . .
O6 O 0.64522(14) -0.10092(15) 0.19714(11) 0.0322(4) Uani 1 1 d . . .
O5 O 0.86259(14) 0.24949(14) 0.14970(11) 0.0322(4) Uani 1 1 d . . .
O4 O 0.79200(14) 0.19617(15) 0.30657(10) 0.0319(4) Uani 1 1 d . . .
O3 O 0.83879(15) 0.03782(15) -0.07992(11) 0.0358(5) Uani 1 1 d . . .
O2 O 0.40879(15) 0.34489(17) 0.02550(12) 0.0399(5) Uani 1 1 d . . .
O1 O 0.32327(17) 0.24491(17) 0.15644(12) 0.0421(5) Uani 1 1 d . . .
N12 N 0.50161(17) -0.03139(17) 0.25515(12) 0.0283(5) Uani 1 1 d . . .
N11 N 0.59974(16) 0.37231(17) 0.00567(13) 0.0282(5) Uani 1 1 d . . .
N10 N 0.71174(17) 0.35128(17) 0.31430(12) 0.0288(5) Uani 1 1 d . . .
N9 N 0.78883(16) 0.33600(16) 0.05792(12) 0.0258(5) Uani 1 1 d . . .
N8 N 0.43846(16) -0.21367(16) 0.14076(12) 0.0262(5) Uani 1 1 d . . .
N7 N 0.69577(17) 0.00738(17) -0.20778(13) 0.0296(5) Uani 1 1 d . . .
N6 N 0.51705(17) 0.36812(18) 0.24896(13) 0.0309(5) Uani 1 1 d . . .
N5 N 0.77216(17) 0.39755(16) 0.19466(12) 0.0277(5) Uani 1 1 d . . .
N4 N 0.60900(17) 0.19047(17) 0.33518(12) 0.0282(5) Uani 1 1 d . . .
N3 N 0.75628(16) 0.18594(17) -0.09095(12) 0.0274(5) Uani 1 1 d . . .
N2 N 0.41537(17) 0.21207(17) 0.27491(13) 0.0301(5) Uani 1 1 d . . .
N1 N 0.58647(17) 0.44149(17) 0.14286(13) 0.0298(5) Uani 1 1 d . . .
C22 C 0.7199(2) 0.47461(19) 0.15818(15) 0.0271(6) Uani 1 1 d . . .
C21 C 0.5836(2) 0.0698(2) 0.33745(14) 0.0297(6) Uani 1 1 d . . .
H21A H 0.5477 0.0697 0.3848 0.036 Uiso 1 1 calc R . .
H21B H 0.6608 0.0553 0.3517 0.036 Uiso 1 1 calc R . .
C20 C 0.84183(19) 0.2843(2) -0.01084(15) 0.0281(6) Uani 1 1 d . . .
H20A H 0.8842 0.3503 -0.0256 0.034 Uiso 1 1 calc R . .
H20B H 0.9029 0.2539 0.0131 0.034 Uiso 1 1 calc R . .
C19 C 0.5388(2) -0.11348(19) 0.19766(14) 0.0262(5) Uani 1 1 d . . .
C18 C 0.5202(2) 0.3813(2) 0.05547(15) 0.0286(6) Uani 1 1 d . . .
C17 C 0.8058(2) 0.4199(2) 0.28786(15) 0.0310(6) Uani 1 1 d . . .
H17A H 0.8263 0.5077 0.3229 0.037 Uiso 1 1 calc R . .
H17B H 0.8792 0.3992 0.3021 0.037 Uiso 1 1 calc R . .
C16 C 0.81200(19) 0.32041(19) 0.13544(15) 0.0260(6) Uani 1 1 d . . .
O2W O 0.89976(19) -0.13819(17) 0.13539(14) 0.0525(6) Uani 1 1 d . . .
O1W O 0.99514(15) 0.08477(15) 0.10975(12) 0.0438(5) Uani 1 1 d . . .
C15 C 0.32528(19) -0.2028(2) 0.15902(14) 0.0269(5) Uani 1 1 d . . .
H15A H 0.2827 -0.2713 0.1724 0.032 Uiso 1 1 calc R . .
C14 C 0.7107(2) 0.2419(2) 0.31710(14) 0.0274(6) Uani 1 1 d . . .
C13 C 0.72950(19) 0.42841(19) 0.06042(15) 0.0263(6) Uani 1 1 d . . .
C12 C 0.5545(2) 0.3324(2) -0.08886(15) 0.0297(6) Uani 1 1 d . . .
H12A H 0.6008 0.3946 -0.1052 0.036 Uiso 1 1 calc R . .
H12B H 0.4693 0.3279 -0.1045 0.036 Uiso 1 1 calc R . .
C11 C 0.5310(2) 0.2673(2) 0.34699(14) 0.0277(6) Uani 1 1 d . . .
C10 C 0.5281(2) 0.4604(2) 0.21250(16) 0.0346(6) Uani 1 1 d . . .
H10A H 0.5751 0.5412 0.2603 0.041 Uiso 1 1 calc R . .
H10B H 0.4466 0.4612 0.1889 0.041 Uiso 1 1 calc R . .
C9 C 0.76916(18) 0.0729(2) -0.12271(14) 0.0273(5) Uani 1 1 d . . .
C8 C 0.3688(2) -0.0773(2) 0.23963(15) 0.0280(6) Uani 1 1 d . . .
H8A H 0.3489 -0.0867 0.2916 0.034 Uiso 1 1 calc R . .
C7 C 0.6920(2) -0.1131(2) -0.26395(16) 0.0328(6) Uani 1 1 d . . .
H7A H 0.7652 -0.1276 -0.2387 0.039 Uiso 1 1 calc R . .
H7B H 0.6934 -0.1146 -0.3219 0.039 Uiso 1 1 calc R . .
C6 C 0.4103(2) 0.2729(2) 0.22019(15) 0.0312(6) Uani 1 1 d . . .
C5 C 0.6374(3) 0.5087(3) 0.40516(18) 0.0460(8) Uani 1 1 d . . .
H5A H 0.6803 0.5712 0.3885 0.069 Uiso 1 1 calc R . .
H5B H 0.6895 0.5122 0.4582 0.069 Uiso 1 1 calc R . .
H5C H 0.5642 0.5229 0.4160 0.069 Uiso 1 1 calc R . .
C4 C 0.6026(2) 0.3811(2) 0.33000(15) 0.0296(6) Uani 1 1 d . . .
C3 C 0.5095(3) 0.2989(3) 0.43775(16) 0.0440(8) Uani 1 1 d . . .
H3A H 0.4655 0.2242 0.4417 0.066 Uiso 1 1 calc R . .
H3B H 0.4623 0.3533 0.4450 0.066 Uiso 1 1 calc R . .
H3C H 0.5873 0.3392 0.4837 0.066 Uiso 1 1 calc R . .
C2 C 0.7859(3) 0.6126(3) 0.2149(2) 0.0499(9) Uani 1 1 d . . .
H2A H 0.7752 0.6326 0.2729 0.075 Uiso 1 1 calc R . .
H2B H 0.7521 0.6593 0.1872 0.075 Uiso 1 1 calc R . .
H2C H 0.8720 0.6330 0.2205 0.075 Uiso 1 1 calc R . .
C1 C 0.7987(3) 0.5268(2) 0.03543(19) 0.0425(7) Uani 1 1 d . . .
H1A H 0.7995 0.4896 -0.0248 0.064 Uiso 1 1 calc R . .
H1B H 0.8816 0.5659 0.0745 0.064 Uiso 1 1 calc R . .
H1C H 0.7591 0.5876 0.0406 0.064 Uiso 1 1 calc R . .
O4W O 0.7267(2) -0.0849(2) 0.02311(13) 0.0565(7) Uani 1 1 d . . .
O7W O 0.12223(18) 0.27234(18) 0.06065(16) 0.0544(6) Uani 1 1 d . . .
O5W O 0.8855(2) -0.0137(2) 0.31102(14) 0.0566(6) Uani 1 1 d . . .
O3W O 1.0347(2) 0.1963(2) 0.29888(16) 0.0666(8) Uani 1 1 d . . .
O8W O 1.0827(3) -0.1767(3) 0.2431(2) 0.0958(10) Uani 1 1 d . . .
O9W O 0.7353(4) -0.1498(5) 0.3831(3) 0.156(2) Uani 1 1 d . . .
O03 O 0.63133(18) 0.09210(19) 0.13652(13) 0.0481(6) Uani 1 1 d . . .
N01 N 0.5593(4) 0.0598(4) 0.0747(3) 0.1101(15) Uani 1 1 d . . .
O02 O 0.4577(6) -0.0331(5) 0.0485(4) 0.204(2) Uani 1 1 d U . .
O01 O 0.5545(9) 0.1113(6) 0.0218(5) 0.243(3) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O4 2.4264(18) . ?
Ce1 O4W 2.496(2) . ?
Ce1 O1W 2.509(2) . ?
Ce1 O3W 2.522(2) . ?
Ce1 O5W 2.541(3) . ?
Ce1 O2W 2.562(2) . ?
Ce1 O03 2.568(2) . ?
Ce1 O6 2.6013(18) . ?
Ce1 O5 2.6239(19) . ?
Cd1 Cl4 2.4244(12) . ?
Cd1 Cl1 2.4276(18) . ?
Cd1 Cl2 2.4574(12) . ?
Cd1 Cl3 2.4824(13) . ?
O6 C19 1.227(3) . ?
O5 C16 1.227(3) . ?
O4 C14 1.236(3) . ?
O3 C9 1.237(3) . ?
O2 C18 1.215(3) . ?
O1 C6 1.212(3) . ?
N12 C19 1.362(3) . ?
N12 C21 1.449(2) . ?
N12 C8 1.462(3) . ?
N11 C18 1.371(3) . ?
N11 C12 1.435(3) . ?
N11 C13 1.470(3) . ?
N10 C14 1.348(3) . ?
N10 C17 1.450(3) . ?
N10 C4 1.468(3) . ?
N9 C16 1.363(3) . ?
N9 C20 1.449(3) . ?
N9 C13 1.462(3) . ?
N8 C19 1.363(2) . ?
N8 C12 1.449(3) 2_655 ?
N8 C15 1.452(3) . ?
N7 C9 1.353(3) . ?
N7 C7 1.437(3) . ?
N7 C8 1.439(3) 2_655 ?
N6 C6 1.350(3) . ?
N6 C10 1.444(4) . ?
N6 C4 1.462(3) . ?
N5 C16 1.364(3) . ?
N5 C17 1.447(3) . ?
N5 C22 1.474(3) . ?
N4 C14 1.348(3) . ?
N4 C21 1.443(3) . ?
N4 C11 1.462(3) . ?
N3 C9 1.359(3) . ?
N3 C20 1.430(2) . ?
N3 C15 1.451(3) 2_655 ?
N2 C6 1.364(4) . ?
N2 C7 1.446(3) 2_655 ?
N2 C11 1.459(3) . ?
N1 C18 1.357(3) . ?
N1 C10 1.448(3) . ?
N1 C22 1.469(3) . ?
C22 C2 1.524(3) . ?
C22 C13 1.580(3) . ?
C15 N3 1.451(3) 2_655 ?
C15 C8 1.541(3) . ?
C13 C1 1.505(4) . ?
C12 N8 1.449(3) 2_655 ?
C11 C3 1.526(4) . ?
C11 C4 1.581(4) . ?
C8 N7 1.439(3) 2_655 ?
C7 N2 1.446(3) 2_655 ?
C5 C4 1.528(3) . ?
O03 N01 1.080(5) . ?
N01 O01 1.251(9) . ?
N01 O02 1.301(7) . ?
O02 O01 1.193(9) 2_655 ?
O01 O02 1.193(9) 2_655 ?

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
O4 Ce1 O4W 138.48(7) . . ?
O4 Ce1 O1W 130.59(6) . . ?
O4W Ce1 O1W 75.20(7) . . ?
O4 Ce1 O3W 71.36(8) . . ?
O4W Ce1 O3W 145.06(8) . . ?
O1W Ce1 O3W 69.99(8) . . ?
O4 Ce1 O5W 75.66(8) . . ?
O4W Ce1 O5W 127.73(8) . . ?
O1W Ce1 O5W 115.12(7) . . ?
O3W Ce1 O5W 67.64(9) . . ?
O4 Ce1 O2W 144.37(7) . . ?
O4W Ce1 O2W 68.68(8) . . ?
O1W Ce1 O2W 69.24(7) . . ?
O3W Ce1 O2W 95.69(8) . . ?
O5W Ce1 O2W 68.74(8) . . ?
O4 Ce1 O03 66.95(6) . . ?
O4W Ce1 O03 71.71(7) . . ?
O1W Ce1 O03 120.88(7) . . ?
O3W Ce1 O03 130.06(8) . . ?
O5W Ce1 O03 123.94(8) . . ?
O2W Ce1 O03 134.25(6) . . ?
O4 Ce1 O6 80.82(6) . . ?
O4W Ce1 O6 80.49(7) . . ?
O1W Ce1 O6 148.55(5) . . ?
O3W Ce1 O6 130.29(8) . . ?
O5W Ce1 O6 65.96(6) . . ?
O2W Ce1 O6 83.56(7) . . ?
O03 Ce1 O6 68.03(7) . . ?
O4 Ce1 O5 76.38(7) . . ?
O4W Ce1 O5 90.73(8) . . ?
O1W Ce1 O5 66.79(6) . . ?
O3W Ce1 O5 78.49(8) . . ?
O5W Ce1 O5 141.38(6) . . ?
O2W Ce1 O5 134.91(7) . . ?
O03 Ce1 O5 66.16(6) . . ?
O6 Ce1 O5 133.81(6) . . ?
Cl4 Cd1 Cl1 112.16(7) . . ?
Cl4 Cd1 Cl2 107.04(4) . . ?
Cl1 Cd1 Cl2 108.63(5) . . ?
Cl4 Cd1 Cl3 111.76(3) . . ?
Cl1 Cd1 Cl3 109.43(6) . . ?
Cl2 Cd1 Cl3 107.65(4) . . ?
C19 O6 Ce1 140.19(17) . . ?
C16 O5 Ce1 144.16(15) . . ?
C14 O4 Ce1 136.83(13) . . ?
C19 N12 C21 123.97(19) . . ?
C19 N12 C8 111.96(16) . . ?
C21 N12 C8 121.63(19) . . ?
C18 N11 C12 119.92(19) . . ?
C18 N11 C13 112.80(18) . . ?
C12 N11 C13 126.3(2) . . ?
C14 N10 C17 120.9(2) . . ?
C14 N10 C4 112.6(2) . . ?
C17 N10 C4 126.1(2) . . ?
C16 N9 C20 121.4(2) . . ?
C16 N9 C13 113.14(19) . . ?
C20 N9 C13 124.3(2) . . ?
C19 N8 C12 123.48(19) . 2_655 ?
C19 N8 C15 112.26(18) . . ?
C12 N8 C15 121.36(17) 2_655 . ?
C9 N7 C7 124.4(2) . . ?
C9 N7 C8 112.36(18) . 2_655 ?
C7 N7 C8 122.95(19) . 2_655 ?
C6 N6 C10 120.2(2) . . ?
C6 N6 C4 113.4(2) . . ?
C10 N6 C4 125.04(17) . . ?
C16 N5 C17 121.7(2) . . ?
C16 N5 C22 112.3(2) . . ?
C17 N5 C22 124.38(19) . . ?
C14 N4 C21 120.7(2) . . ?
C14 N4 C11 112.5(2) . . ?
C21 N4 C11 126.7(2) . . ?
C9 N3 C20 121.2(2) . . ?
C9 N3 C15 111.48(17) . 2_655 ?
C20 N3 C15 124.6(2) . 2_655 ?
C6 N2 C7 120.16(19) . 2_655 ?
C6 N2 C11 112.89(19) . . ?
C7 N2 C11 126.6(2) 2_655 . ?
C18 N1 C10 121.92(19) . . ?
C18 N1 C22 113.3(2) . . ?
C10 N1 C22 124.62(18) . . ?
N1 C22 N5 112.7(2) . . ?
N1 C22 C2 111.1(2) . . ?
N5 C22 C2 112.2(2) . . ?
N1 C22 C13 102.51(16) . . ?
N5 C22 C13 102.77(18) . . ?
C2 C22 C13 115.0(2) . . ?
N4 C21 N12 114.3(2) . . ?
N3 C20 N9 115.35(18) . . ?
O6 C19 N12 126.03(17) . . ?
O6 C19 N8 125.0(2) . . ?
N12 C19 N8 108.92(19) . . ?
O2 C18 N1 126.0(2) . . ?
O2 C18 N11 125.1(2) . . ?
N1 C18 N11 108.81(19) . . ?
N5 C17 N10 114.98(17) . . ?
O5 C16 N9 125.1(2) . . ?
O5 C16 N5 125.7(2) . . ?
N9 C16 N5 109.2(2) . . ?
N3 C15 N8 113.9(2) 2_655 . ?
N3 C15 C8 103.44(19) 2_655 . ?
N8 C15 C8 103.53(16) . . ?
O4 C14 N4 124.6(2) . . ?
O4 C14 N10 125.3(2) . . ?
N4 C14 N10 110.1(2) . . ?
N9 C13 N11 112.43(16) . . ?
N9 C13 C1 112.1(2) . . ?
N11 C13 C1 110.9(2) . . ?
N9 C13 C22 102.52(19) . . ?
N11 C13 C22 102.54(18) . . ?
C1 C13 C22 115.86(18) . . ?
N11 C12 N8 114.8(2) . 2_655 ?
N2 C11 N4 112.44(17) . . ?
N2 C11 C3 111.6(2) . . ?
N4 C11 C3 111.4(2) . . ?
N2 C11 C4 102.5(2) . . ?
N4 C11 C4 102.66(19) . . ?
C3 C11 C4 115.66(19) . . ?
N6 C10 N1 114.5(2) . . ?
O3 C9 N7 126.2(2) . . ?
O3 C9 N3 124.55(18) . . ?
N7 C9 N3 109.2(2) . . ?
N7 C8 N12 114.0(2) 2_655 . ?
N7 C8 C15 103.37(17) 2_655 . ?
N12 C8 C15 103.30(18) . . ?
N7 C7 N2 113.2(2) . 2_655 ?
O1 C6 N6 126.2(3) . . ?
O1 C6 N2 124.8(2) . . ?
N6 C6 N2 108.9(2) . . ?
N6 C4 N10 112.4(2) . . ?
N6 C4 C5 111.8(2) . . ?
N10 C4 C5 111.78(19) . . ?
N6 C4 C11 102.23(16) . . ?
N10 C4 C11 102.1(2) . . ?
C5 C4 C11 115.9(2) . . ?
N01 O03 Ce1 135.4(3) . . ?
O03 N01 O01 126.0(5) . . ?
O03 N01 O02 124.4(5) . . ?
O01 N01 O02 109.3(6) . . ?
O01 O02 N01 111.5(7) 2_655 . ?
O02 O01 N01 105.2(7) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.126

#=============================================================================
_vrf_PLAT601_p                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        258 Ang**3
RESPONSE: some disordered waters were removed from the formula unit by the SQUEEZE process
;
#=============================================================================
_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 -0.001  0.004  0.500       255        62 ' '
_platon_squeeze_details
;
#=============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1917956'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H204 Cd2 Cl16 N48 O74 Pr4'
_chemical_formula_weight         4474.63

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'
Cl Cl 0.1484 0.1585 '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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4032(16)
_cell_length_b                   17.4427(18)
_cell_length_c                   18.5949(19)
_cell_angle_alpha                112.9500(10)
_cell_angle_beta                 100.9100(10)
_cell_angle_gamma                97.578(2)
_cell_volume                     4398.9(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6082
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.51

_exptl_crystal_description       colorless
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7317
_exptl_absorpt_correction_T_max  0.7882
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24976
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16958
_reflns_number_gt                11859
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0855P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16958
_refine_ls_number_parameters     937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.003
_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
Pr1 Pr 0.20474(2) 0.98272(2) 0.041728(18) 0.03091(10) Uani 1 1 d . . .
Pr2 Pr 0.20919(2) 1.34817(2) 0.516529(19) 0.03281(11) Uani 1 1 d . . .
Cd1 Cd 0.25689(3) 0.74161(3) 0.49918(3) 0.03951(13) Uani 1 1 d . . .
Cl1 Cl 0.09625(12) 0.69629(13) 0.42399(12) 0.0596(5) Uani 1 1 d . . .
Cl2 Cl 0.36857(12) 0.70559(12) 0.42132(12) 0.0525(5) Uani 1 1 d . . .
Cl3 Cl 0.30017(12) 0.89658(11) 0.57319(12) 0.0513(4) Uani 1 1 d . . .
Cl4 Cl 0.27488(12) 0.67128(11) 0.59217(11) 0.0455(4) Uani 1 1 d . . .
Cl5 Cl 0.17814(12) 1.26229(11) 0.34871(9) 0.0458(4) Uani 1 1 d . . .
Cl6 Cl 0.3719(2) 0.9063(3) -0.19072(18) 0.1363(15) Uani 1 1 d . . .
O1 O 0.2906(3) 1.2238(3) 0.1281(3) 0.0505(12) Uani 1 1 d . . .
O2 O 0.2738(3) 1.0445(3) 0.4942(3) 0.0476(12) Uani 1 1 d . . .
O3 O 0.3928(3) 1.2124(3) 0.4907(3) 0.0511(13) Uani 1 1 d . . .
O4 O 0.1974(3) 0.9262(3) 0.1447(2) 0.0363(10) Uani 1 1 d . . .
O5 O 0.3522(3) 1.0565(3) 0.1355(2) 0.0382(10) Uani 1 1 d . . .
O6 O 0.1474(3) 1.4473(3) 0.4703(2) 0.0352(10) Uani 1 1 d . . .
O7 O 0.0653(3) 1.2267(3) 0.1313(3) 0.0406(11) Uani 1 1 d . . .
O8 O 0.0843(3) 1.0750(3) 0.4889(2) 0.0402(11) Uani 1 1 d . . .
O9 O -0.0407(3) 0.9290(3) 0.1275(2) 0.0395(11) Uani 1 1 d . . .
O10 O 0.0437(3) 1.2796(3) 0.4618(2) 0.0366(10) Uani 1 1 d . . .
O11 O 0.3383(3) 1.4111(3) 0.4812(2) 0.0387(11) Uani 1 1 d . . .
O12 O -0.1272(3) 1.0807(3) 0.1036(2) 0.0336(10) Uani 1 1 d . . .
N1 N 0.4565(3) 1.2307(3) 0.3937(3) 0.0339(12) Uani 1 1 d . . .
N2 N 0.4378(4) 1.1045(4) 0.3963(3) 0.0416(13) Uani 1 1 d . . .
N3 N 0.3383(3) 0.9805(4) 0.3900(3) 0.0429(14) Uani 1 1 d . . .
N4 N 0.2948(3) 1.3548(3) 0.2273(3) 0.0312(11) Uani 1 1 d . . .
N5 N 0.4181(3) 1.3585(4) 0.3855(3) 0.0377(13) Uani 1 1 d . . .
N6 N 0.0110(3) 0.8968(3) 0.2359(3) 0.0304(11) Uani 1 1 d . . .
N7 N 0.0319(3) 1.4131(3) 0.3580(3) 0.0318(11) Uani 1 1 d . . .
N8 N 0.1375(3) 1.3675(3) 0.2159(3) 0.0340(12) Uani 1 1 d . . .
N9 N 0.1976(3) 0.9198(4) 0.3827(3) 0.0370(12) Uani 1 1 d . . .
N10 N 0.1717(3) 1.4619(3) 0.3572(3) 0.0324(11) Uani 1 1 d . . .
N11 N 0.4099(3) 1.2942(3) 0.2406(3) 0.0315(11) Uani 1 1 d . . .
N12 N 0.4135(3) 1.0404(3) 0.2500(3) 0.0352(12) Uani 1 1 d . . .
N13 N 0.1639(3) 0.8793(3) 0.2382(3) 0.0319(11) Uani 1 1 d . . .
N14 N -0.0354(3) 1.0360(3) 0.3768(3) 0.0300(11) Uani 1 1 d . . .
N15 N 0.3095(3) 0.9219(3) 0.2446(3) 0.0324(12) Uani 1 1 d . . .
N16 N 0.4478(3) 1.1680(3) 0.2504(3) 0.0318(11) Uani 1 1 d . . .
N17 N -0.0701(3) 1.1649(3) 0.3688(3) 0.0275(11) Uani 1 1 d . . .
N18 N 0.0458(3) 0.9405(3) 0.3812(3) 0.0304(11) Uani 1 1 d . . .
N19 N -0.1073(3) 0.9579(3) 0.2314(3) 0.0300(11) Uani 1 1 d . . .
N20 N -0.1138(3) 1.2072(3) 0.2150(3) 0.0283(11) Uani 1 1 d . . .
N21 N 0.3272(3) 1.4442(3) 0.3709(3) 0.0359(12) Uani 1 1 d . . .
N22 N -0.0583(3) 1.2895(3) 0.3595(3) 0.0294(11) Uani 1 1 d . . .
N23 N -0.0032(3) 1.3197(3) 0.2143(3) 0.0297(11) Uani 1 1 d . . .
N24 N -0.1465(3) 1.0860(3) 0.2255(3) 0.0261(10) Uani 1 1 d . . .
C1 C 0.3166(4) 0.9032(4) 0.3143(4) 0.0345(14) Uani 1 1 d . . .
C35 C -0.0227(4) 1.2474(4) 0.4019(3) 0.0303(13) Uani 1 1 d . . .
C36 C 0.3595(4) 1.4039(4) 0.4173(4) 0.0368(15) Uani 1 1 d . . .
C37 C -0.1474(4) 1.1505(4) 0.3034(3) 0.0260(12) Uani 1 1 d . . .
H37A H -0.2049 1.1392 0.3167 0.031 Uiso 1 1 calc R . .
C34 C 0.0664(4) 1.2981(4) 0.1832(3) 0.0320(14) Uani 1 1 d . . .
C33 C 0.4003(4) 1.0852(4) 0.2062(3) 0.0350(14) Uani 1 1 d . . .
C32 C 0.4966(4) 1.1822(4) 0.3310(3) 0.0347(14) Uani 1 1 d . . .
H32A H 0.5617 1.2062 0.3432 0.042 Uiso 1 1 calc R . .
C31 C 0.4774(4) 1.0922(4) 0.3294(3) 0.0352(14) Uani 1 1 d . . .
H31A H 0.5329 1.0709 0.3356 0.042 Uiso 1 1 calc R . .
C30 C -0.0947(4) 1.2652(4) 0.1787(4) 0.0329(14) Uani 1 1 d . . .
H30A H -0.1384 1.3011 0.1847 0.040 Uiso 1 1 calc R . .
H30B H -0.1026 1.2322 0.1212 0.040 Uiso 1 1 calc R . .
C29 C 0.3845(4) 0.9492(4) 0.2180(4) 0.0371(15) Uani 1 1 d . . .
H29A H 0.3672 0.9255 0.1593 0.045 Uiso 1 1 calc R . .
H29B H 0.4351 0.9264 0.2342 0.045 Uiso 1 1 calc R . .
C27 C 0.0190(4) 1.4084(4) 0.2762(3) 0.0339(14) Uani 1 1 d . . .
C26 C -0.1330(4) 1.2329(4) 0.2928(3) 0.0277(12) Uani 1 1 d . . .
H26A H -0.1874 1.2564 0.2934 0.033 Uiso 1 1 calc R . .
C25 C 0.4635(4) 1.2298(4) 0.2186(3) 0.0327(14) Uani 1 1 d . . .
H25A H 0.4493 1.2004 0.1600 0.039 Uiso 1 1 calc R . .
H25B H 0.5274 1.2581 0.2383 0.039 Uiso 1 1 calc R . .
C24 C -0.0469(4) 0.9279(4) 0.1927(3) 0.0283(13) Uani 1 1 d . . .
C23 C 0.4751(4) 1.3224(4) 0.4290(4) 0.0393(16) Uani 1 1 d . . .
H23A H 0.5379 1.3439 0.4329 0.047 Uiso 1 1 calc R . .
H23B H 0.4681 1.3424 0.4837 0.047 Uiso 1 1 calc R . .
C22 C 0.0352(4) 1.0209(4) 0.4213(3) 0.0303(13) Uani 1 1 d . . .
C28 C 0.0679(4) 0.8444(4) 0.1980(4) 0.0334(14) Uani 1 1 d . . .
H28A H 0.0574 0.8370 0.1424 0.040 Uiso 1 1 calc R . .
H28B H 0.0508 0.7884 0.1971 0.040 Uiso 1 1 calc R . .
C21 C 0.4367(4) 1.3721(4) 0.3160(3) 0.0293(13) Uani 1 1 d . . .
C20 C 0.2214(4) 0.9105(4) 0.2035(3) 0.0311(13) Uani 1 1 d . . .
C19 C -0.0237(4) 0.8955(4) 0.3049(3) 0.0281(13) Uani 1 1 d . . .
C18 C 0.3268(4) 1.2848(4) 0.1926(3) 0.0354(14) Uani 1 1 d . . .
C17 C -0.1757(4) 0.9952(4) 0.2007(3) 0.0271(12) Uani 1 1 d . . .
H17A H -0.1932 0.9665 0.1420 0.033 Uiso 1 1 calc R . .
H17B H -0.2291 0.9849 0.2191 0.033 Uiso 1 1 calc R . .
C16 C -0.0686(4) 1.1130(4) 0.4132(3) 0.0292(13) Uani 1 1 d . . .
H16A H -0.1295 1.0966 0.4171 0.035 Uiso 1 1 calc R . .
H16B H -0.0303 1.1472 0.4678 0.035 Uiso 1 1 calc R . .
C15 C 0.2149(4) 1.3669(4) 0.1812(4) 0.0378(15) Uani 1 1 d . . .
H15A H 0.1973 1.3216 0.1267 0.045 Uiso 1 1 calc R . .
H15B H 0.2304 1.4207 0.1774 0.045 Uiso 1 1 calc R . .
C14 C -0.0916(4) 0.9554(4) 0.3123(3) 0.0306(13) Uani 1 1 d . . .
C13 C 0.1206(4) 1.4429(4) 0.2758(4) 0.0318(13) Uani 1 1 d . . .
C12 C -0.1799(4) 0.9284(4) 0.3297(4) 0.0365(15) Uani 1 1 d . . .
H12A H -0.2154 0.9703 0.3330 0.055 Uiso 1 1 calc R . .
H12B H -0.1671 0.9236 0.3802 0.055 Uiso 1 1 calc R . .
H12C H -0.2131 0.8741 0.2870 0.055 Uiso 1 1 calc R . .
C11 C -0.0353(4) 1.3796(4) 0.3886(3) 0.0312(14) Uani 1 1 d . . .
H11A H -0.0135 1.4043 0.4472 0.037 Uiso 1 1 calc R . .
H11B H -0.0901 1.3985 0.3756 0.037 Uiso 1 1 calc R . .
C10 C 0.2705(4) 0.9878(4) 0.4292(4) 0.0353(14) Uani 1 1 d . . .
C9 C 0.4276(4) 1.1845(5) 0.4317(4) 0.0415(16) Uani 1 1 d . . .
C8 C 0.1188(4) 0.9091(4) 0.4106(4) 0.0328(14) Uani 1 1 d . . .
H8A H 0.0971 0.8486 0.3952 0.039 Uiso 1 1 calc R . .
H8B H 0.1363 0.9377 0.4693 0.039 Uiso 1 1 calc R . .
C7 C 0.2690(4) 1.5013(4) 0.3922(4) 0.0381(15) Uani 1 1 d . . .
H7A H 0.2841 1.5461 0.3751 0.046 Uiso 1 1 calc R . .
H7B H 0.2809 1.5279 0.4507 0.046 Uiso 1 1 calc R . .
C6 C 0.4257(4) 1.0414(5) 0.4283(4) 0.0441(17) Uani 1 1 d . . .
H6A H 0.4318 1.0706 0.4859 0.053 Uiso 1 1 calc R . .
H6B H 0.4736 1.0104 0.4212 0.053 Uiso 1 1 calc R . .
C5 C 0.3607(4) 1.4212(4) 0.2987(3) 0.0312(14) Uani 1 1 d . . .
C4 C -0.0653(4) 0.8042(4) 0.2892(4) 0.0417(16) Uani 1 1 d . . .
H4A H -0.0192 0.7719 0.2857 0.063 Uiso 1 1 calc R . .
H4B H -0.1123 0.7781 0.2393 0.063 Uiso 1 1 calc R . .
H4C H -0.0907 0.8052 0.3328 0.063 Uiso 1 1 calc R . .
C3 C 0.2128(4) 0.8648(4) 0.3062(4) 0.0344(14) Uani 1 1 d . . .
C2 C 0.1202(4) 1.4403(4) 0.4002(4) 0.0350(14) Uani 1 1 d . . .
O1W O 0.1300(3) 1.3437(3) 0.6199(3) 0.0553(14) Uani 1 1 d . . .
O2W O 0.1650(3) 1.0983(3) 0.0086(3) 0.0461(12) Uani 1 1 d . . .
O3W O 0.3216(3) 1.0029(4) -0.0303(3) 0.0661(16) Uani 1 1 d . . .
O4W O 0.2426(3) 1.5007(3) 0.6225(3) 0.0500(12) Uani 1 1 d . . .
O5W O 0.2192(3) 1.2049(3) 0.5076(3) 0.0546(13) Uani 1 1 d . . .
O10W O 0.3958(5) 1.1149(6) 0.6496(4) 0.118(3) Uani 1 1 d . . .
O7W O 0.0502(3) 0.9011(3) 0.0108(3) 0.0513(13) Uani 1 1 d . . .
O8W O 0.3395(3) 1.3697(3) 0.6305(3) 0.0600(14) Uani 1 1 d . . .
O9W O 0.2577(4) 0.8481(3) -0.0010(3) 0.0539(13) Uani 1 1 d . . .
O6W O 0.1526(4) 1.0828(3) 0.1529(3) 0.0541(13) Uani 1 1 d . . .
O11W O 0.1734(7) 1.0748(4) 0.3028(4) 0.115(3) Uani 1 1 d . . .
O12W O 0.4016(5) 1.0838(8) -0.2150(6) 0.168(4) Uani 1 1 d . . .
O13W O 0.3026(6) 1.6061(8) 0.7986(4) 0.177(5) Uani 1 1 d . . .
O14W O 0.1895(7) 1.4055(6) 0.7819(4) 0.146(4) Uani 1 1 d . . .
O15W O 0.4629(5) 1.2806(5) 0.6673(4) 0.108(3) Uani 1 1 d . . .
C44 C -0.1289(4) 1.1214(4) 0.1754(3) 0.0257(12) Uani 1 1 d . . .
C43 C -0.0489(5) 1.4594(5) 0.2617(4) 0.0502(18) Uani 1 1 d . . .
H43A H -0.1072 1.4341 0.2635 0.075 Uiso 1 1 calc R . .
H43B H -0.0533 1.4595 0.2095 0.075 Uiso 1 1 calc R . .
H43C H -0.0293 1.5171 0.3028 0.075 Uiso 1 1 calc R . .
C42 C 0.5327(5) 1.4189(5) 0.3339(4) 0.0488(18) Uani 1 1 d . . .
H42A H 0.5734 1.3846 0.3434 0.073 Uiso 1 1 calc R . .
H42B H 0.5455 1.4721 0.3811 0.073 Uiso 1 1 calc R . .
H42C H 0.5407 1.4300 0.2886 0.073 Uiso 1 1 calc R . .
C41 C 0.3954(5) 1.4977(5) 0.2836(4) 0.0507(18) Uani 1 1 d . . .
H41A H 0.3463 1.5242 0.2738 0.076 Uiso 1 1 calc R . .
H41B H 0.4195 1.4792 0.2372 0.076 Uiso 1 1 calc R . .
H41C H 0.4422 1.5383 0.3302 0.076 Uiso 1 1 calc R . .
C40 C 0.1923(5) 0.7703(5) 0.2876(5) 0.0532(19) Uani 1 1 d . . .
H40A H 0.1293 0.7514 0.2830 0.080 Uiso 1 1 calc R . .
H40B H 0.2290 0.7617 0.3304 0.080 Uiso 1 1 calc R . .
H40C H 0.2058 0.7382 0.2375 0.080 Uiso 1 1 calc R . .
C39 C 0.1355(5) 1.5179(5) 0.2557(4) 0.0522(19) Uani 1 1 d . . .
H39A H 0.1981 1.5331 0.2569 0.078 Uiso 1 1 calc R . .
H39B H 0.1199 1.5655 0.2947 0.078 Uiso 1 1 calc R . .
H39C H 0.0980 1.5033 0.2026 0.078 Uiso 1 1 calc R . .
C38 C 0.3802(5) 0.8486(6) 0.3196(6) 0.069(2) Uani 1 1 d . . .
H38A H 0.4402 0.8774 0.3250 0.103 Uiso 1 1 calc R . .
H38B H 0.3620 0.7958 0.2715 0.103 Uiso 1 1 calc R . .
H38C H 0.3799 0.8368 0.3659 0.103 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
Pr1 O5 2.415(4) . ?
Pr1 O2W 2.444(4) . ?
Pr1 O7W 2.444(4) . ?
Pr1 O12 2.460(4) 2_575 ?
Pr1 O9W 2.471(5) . ?
Pr1 O6W 2.479(4) . ?
Pr1 O4 2.484(4) . ?
Pr1 O3W 2.505(4) . ?
Pr2 O6 2.434(4) . ?
Pr2 O11 2.465(4) . ?
Pr2 O5W 2.467(5) . ?
Pr2 O1W 2.484(4) . ?
Pr2 O10 2.496(4) . ?
Pr2 O8W 2.497(5) . ?
Pr2 O4W 2.528(4) . ?
Pr2 Cl5 2.7948(16) . ?
Cd1 Cl3 2.4333(18) . ?
Cd1 Cl2 2.4430(17) . ?
Cd1 Cl1 2.4525(19) . ?
Cd1 Cl4 2.4768(18) . ?
O1 C18 1.215(7) . ?
O2 C10 1.213(7) . ?
O3 C9 1.267(7) . ?
O4 C20 1.232(7) . ?
O5 C33 1.245(7) . ?
O6 C2 1.243(7) . ?
O7 C34 1.239(7) . ?
O8 C22 1.253(7) . ?
O9 C24 1.241(6) . ?
O10 C35 1.237(7) . ?
O11 C36 1.255(7) . ?
O12 C44 1.252(6) . ?
O12 Pr1 2.460(4) 2_575 ?
N1 C9 1.347(8) . ?
N1 C23 1.435(8) . ?
N1 C32 1.448(7) . ?
N2 C9 1.336(9) . ?
N2 C31 1.443(7) . ?
N2 C6 1.449(8) . ?
N3 C10 1.374(8) . ?
N3 C6 1.455(8) . ?
N3 C1 1.462(8) . ?
N4 C18 1.347(8) . ?
N4 C15 1.450(7) . ?
N4 C5 1.453(7) . ?
N5 C36 1.348(8) . ?
N5 C23 1.449(8) . ?
N5 C21 1.473(7) . ?
N6 C24 1.390(7) . ?
N6 C28 1.428(7) . ?
N6 C19 1.487(6) . ?
N7 C2 1.351(8) . ?
N7 C11 1.436(7) . ?
N7 C27 1.463(7) . ?
N8 C34 1.363(8) . ?
N8 C13 1.447(7) . ?
N8 C15 1.459(7) . ?
N9 C10 1.377(8) . ?
N9 C8 1.426(7) . ?
N9 C3 1.455(8) . ?
N10 C2 1.343(7) . ?
N10 C13 1.453(8) . ?
N10 C7 1.467(8) . ?
N11 C18 1.364(8) . ?
N11 C25 1.457(8) . ?
N11 C21 1.460(7) . ?
N12 C33 1.339(8) . ?
N12 C29 1.435(8) . ?
N12 C31 1.462(7) . ?
N13 C20 1.363(7) . ?
N13 C28 1.450(7) . ?
N13 C3 1.474(7) . ?
N14 C22 1.357(7) . ?
N14 C16 1.459(7) . ?
N14 C14 1.461(7) . ?
N15 C20 1.372(7) . ?
N15 C29 1.435(7) . ?
N15 C1 1.445(7) . ?
N16 C33 1.366(8) . ?
N16 C25 1.432(7) . ?
N16 C32 1.452(7) . ?
N17 C35 1.358(7) . ?
N17 C16 1.443(7) . ?
N17 C37 1.447(7) . ?
N18 C22 1.355(8) . ?
N18 C8 1.425(7) . ?
N18 C19 1.453(7) . ?
N19 C24 1.321(7) . ?
N19 C17 1.451(7) . ?
N19 C14 1.495(7) . ?
N20 C44 1.349(7) . ?
N20 C26 1.440(7) . ?
N20 C30 1.447(7) . ?
N21 C36 1.374(8) . ?
N21 C7 1.419(8) . ?
N21 C5 1.458(7) . ?
N22 C35 1.362(8) . ?
N22 C11 1.416(7) . ?
N22 C26 1.429(7) . ?
N23 C34 1.341(7) . ?
N23 C30 1.460(7) . ?
N23 C27 1.469(7) . ?
N24 C44 1.350(7) . ?
N24 C17 1.444(7) . ?
N24 C37 1.451(6) . ?
C1 C38 1.470(9) . ?
C1 C3 1.605(8) . ?
C37 C26 1.519(8) . ?
C32 C31 1.547(9) . ?
C27 C43 1.512(9) . ?
C27 C13 1.604(8) . ?
C21 C42 1.500(8) . ?
C21 C5 1.595(8) . ?
C19 C4 1.526(8) . ?
C19 C14 1.562(8) . ?
C14 C12 1.514(8) . ?
C13 C39 1.495(9) . ?
C5 C41 1.519(9) . ?
C3 C40 1.521(9) . ?

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
O5 Pr1 O2W 99.41(15) . . ?
O5 Pr1 O7W 150.16(14) . . ?
O2W Pr1 O7W 97.46(17) . . ?
O5 Pr1 O12 141.48(13) . 2_575 ?
O2W Pr1 O12 72.56(14) . 2_575 ?
O7W Pr1 O12 67.49(14) . 2_575 ?
O5 Pr1 O9W 89.25(16) . . ?
O2W Pr1 O9W 147.40(15) . . ?
O7W Pr1 O9W 89.65(18) . . ?
O12 Pr1 O9W 81.10(15) 2_575 . ?
O5 Pr1 O6W 82.39(16) . . ?
O2W Pr1 O6W 70.40(15) . . ?
O7W Pr1 O6W 80.33(17) . . ?
O12 Pr1 O6W 126.32(16) 2_575 . ?
O9W Pr1 O6W 142.17(16) . . ?
O5 Pr1 O4 79.92(14) . . ?
O2W Pr1 O4 140.44(14) . . ?
O7W Pr1 O4 71.42(15) . . ?
O12 Pr1 O4 130.36(14) 2_575 . ?
O9W Pr1 O4 71.91(15) . . ?
O6W Pr1 O4 70.32(15) . . ?
O5 Pr1 O3W 68.57(15) . . ?
O2W Pr1 O3W 78.94(19) . . ?
O7W Pr1 O3W 139.30(15) . . ?
O12 Pr1 O3W 72.91(15) 2_575 . ?
O9W Pr1 O3W 75.13(19) . . ?
O6W Pr1 O3W 133.27(18) . . ?
O4 Pr1 O3W 134.13(17) . . ?
O6 Pr2 O11 77.77(15) . . ?
O6 Pr2 O5W 154.25(15) . . ?
O11 Pr2 O5W 111.01(16) . . ?
O6 Pr2 O1W 104.71(16) . . ?
O11 Pr2 O1W 149.93(14) . . ?
O5W Pr2 O1W 80.02(17) . . ?
O6 Pr2 O10 77.13(14) . . ?
O11 Pr2 O10 141.82(13) . . ?
O5W Pr2 O10 82.27(16) . . ?
O1W Pr2 O10 65.35(14) . . ?
O6 Pr2 O8W 132.33(16) . . ?
O11 Pr2 O8W 78.17(16) . . ?
O5W Pr2 O8W 73.33(17) . . ?
O1W Pr2 O8W 78.65(17) . . ?
O10 Pr2 O8W 139.43(16) . . ?
O6 Pr2 O4W 64.63(14) . . ?
O11 Pr2 O4W 80.42(15) . . ?
O5W Pr2 O4W 139.33(16) . . ?
O1W Pr2 O4W 74.14(16) . . ?
O10 Pr2 O4W 113.34(15) . . ?
O8W Pr2 O4W 71.19(17) . . ?
O6 Pr2 Cl5 77.85(10) . . ?
O11 Pr2 Cl5 73.25(10) . . ?
O5W Pr2 Cl5 81.67(12) . . ?
O1W Pr2 Cl5 136.82(11) . . ?
O10 Pr2 Cl5 73.67(10) . . ?
O8W Pr2 Cl5 131.72(13) . . ?
O4W Pr2 Cl5 137.86(11) . . ?
Cl3 Cd1 Cl2 104.66(6) . . ?
Cl3 Cd1 Cl1 109.99(7) . . ?
Cl2 Cd1 Cl1 117.57(7) . . ?
Cl3 Cd1 Cl4 111.38(7) . . ?
Cl2 Cd1 Cl4 106.42(6) . . ?
Cl1 Cd1 Cl4 106.82(7) . . ?
C20 O4 Pr1 160.4(4) . . ?
C33 O5 Pr1 147.5(4) . . ?
C2 O6 Pr2 129.5(4) . . ?
C35 O10 Pr2 146.9(4) . . ?
C36 O11 Pr2 136.5(4) . . ?
C44 O12 Pr1 149.1(4) . 2_575 ?
C9 N1 C23 122.7(5) . . ?
C9 N1 C32 111.5(5) . . ?
C23 N1 C32 122.3(5) . . ?
C9 N2 C31 111.7(6) . . ?
C9 N2 C6 124.8(6) . . ?
C31 N2 C6 122.7(6) . . ?
C10 N3 C6 120.4(6) . . ?
C10 N3 C1 113.7(5) . . ?
C6 N3 C1 125.6(5) . . ?
C18 N4 C15 119.1(5) . . ?
C18 N4 C5 112.8(5) . . ?
C15 N4 C5 125.7(5) . . ?
C36 N5 C23 122.3(5) . . ?
C36 N5 C21 112.0(5) . . ?
C23 N5 C21 123.3(5) . . ?
C24 N6 C28 120.4(5) . . ?
C24 N6 C19 109.0(4) . . ?
C28 N6 C19 125.9(5) . . ?
C2 N7 C11 120.6(5) . . ?
C2 N7 C27 112.2(5) . . ?
C11 N7 C27 126.3(5) . . ?
C34 N8 C13 113.9(5) . . ?
C34 N8 C15 120.7(5) . . ?
C13 N8 C15 124.5(5) . . ?
C10 N9 C8 120.8(5) . . ?
C10 N9 C3 112.1(5) . . ?
C8 N9 C3 127.0(5) . . ?
C2 N10 C13 113.0(5) . . ?
C2 N10 C7 121.5(5) . . ?
C13 N10 C7 125.5(5) . . ?
C18 N11 C25 122.1(5) . . ?
C18 N11 C21 113.4(5) . . ?
C25 N11 C21 124.5(5) . . ?
C33 N12 C29 124.2(5) . . ?
C33 N12 C31 111.8(5) . . ?
C29 N12 C31 122.8(5) . . ?
C20 N13 C28 121.5(5) . . ?
C20 N13 C3 112.3(5) . . ?
C28 N13 C3 124.3(5) . . ?
C22 N14 C16 119.8(5) . . ?
C22 N14 C14 110.0(5) . . ?
C16 N14 C14 124.4(5) . . ?
C20 N15 C29 121.5(5) . . ?
C20 N15 C1 113.0(5) . . ?
C29 N15 C1 125.5(5) . . ?
C33 N16 C25 125.2(5) . . ?
C33 N16 C32 111.4(5) . . ?
C25 N16 C32 122.3(5) . . ?
C35 N17 C16 122.6(5) . . ?
C35 N17 C37 110.2(5) . . ?
C16 N17 C37 121.9(5) . . ?
C22 N18 C8 122.8(5) . . ?
C22 N18 C19 110.6(5) . . ?
C8 N18 C19 126.5(5) . . ?
C24 N19 C17 122.8(5) . . ?
C24 N19 C14 112.4(5) . . ?
C17 N19 C14 124.6(5) . . ?
C44 N20 C26 111.6(5) . . ?
C44 N20 C30 123.9(5) . . ?
C26 N20 C30 123.8(5) . . ?
C36 N21 C7 123.3(5) . . ?
C36 N21 C5 111.5(5) . . ?
C7 N21 C5 125.2(5) . . ?
C35 N22 C11 123.0(5) . . ?
C35 N22 C26 110.3(5) . . ?
C11 N22 C26 125.5(5) . . ?
C34 N23 C30 122.0(5) . . ?
C34 N23 C27 112.7(5) . . ?
C30 N23 C27 124.3(5) . . ?
C44 N24 C17 124.3(4) . . ?
C44 N24 C37 111.3(4) . . ?
C17 N24 C37 123.6(4) . . ?
N15 C1 N3 112.3(5) . . ?
N15 C1 C38 113.7(6) . . ?
N3 C1 C38 110.3(6) . . ?
N15 C1 C3 102.6(4) . . ?
N3 C1 C3 101.1(5) . . ?
C38 C1 C3 115.9(6) . . ?
O10 C35 N17 124.9(6) . . ?
O10 C35 N22 124.8(6) . . ?
N17 C35 N22 110.4(5) . . ?
O11 C36 N5 125.7(6) . . ?
O11 C36 N21 123.9(6) . . ?
N5 C36 N21 110.3(5) . . ?
N17 C37 N24 113.9(4) . . ?
N17 C37 C26 103.6(4) . . ?
N24 C37 C26 103.5(4) . . ?
O7 C34 N23 125.1(6) . . ?
O7 C34 N8 125.4(5) . . ?
N23 C34 N8 109.4(5) . . ?
O5 C33 N12 125.6(6) . . ?
O5 C33 N16 124.3(6) . . ?
N12 C33 N16 110.1(5) . . ?
N1 C32 N16 113.3(5) . . ?
N1 C32 C31 102.6(5) . . ?
N16 C32 C31 103.3(5) . . ?
N2 C31 N12 113.8(5) . . ?
N2 C31 C32 103.4(5) . . ?
N12 C31 C32 103.1(5) . . ?
N20 C30 N23 113.3(5) . . ?
N15 C29 N12 113.3(5) . . ?
N7 C27 N23 112.0(5) . . ?
N7 C27 C43 110.2(5) . . ?
N23 C27 C43 113.6(5) . . ?
N7 C27 C13 102.1(5) . . ?
N23 C27 C13 102.4(4) . . ?
C43 C27 C13 115.8(5) . . ?
N22 C26 N20 114.4(5) . . ?
N22 C26 C37 104.7(4) . . ?
N20 C26 C37 103.5(4) . . ?
N16 C25 N11 113.3(5) . . ?
O9 C24 N19 125.0(5) . . ?
O9 C24 N6 124.1(5) . . ?
N19 C24 N6 110.9(5) . . ?
N1 C23 N5 115.1(5) . . ?
O8 C22 N18 125.6(5) . . ?
O8 C22 N14 124.0(6) . . ?
N18 C22 N14 110.4(5) . . ?
N6 C28 N13 113.5(5) . . ?
N11 C21 N5 113.5(5) . . ?
N11 C21 C42 112.4(5) . . ?
N5 C21 C42 112.2(5) . . ?
N11 C21 C5 100.7(4) . . ?
N5 C21 C5 101.8(4) . . ?
C42 C21 C5 115.4(5) . . ?
O4 C20 N13 124.9(5) . . ?
O4 C20 N15 125.6(6) . . ?
N13 C20 N15 109.5(5) . . ?
N18 C19 N6 111.6(4) . . ?
N18 C19 C4 112.8(5) . . ?
N6 C19 C4 110.9(5) . . ?
N18 C19 C14 103.0(4) . . ?
N6 C19 C14 103.2(4) . . ?
C4 C19 C14 114.8(5) . . ?
O1 C18 N4 126.9(6) . . ?
O1 C18 N11 124.3(6) . . ?
N4 C18 N11 108.7(5) . . ?
N24 C17 N19 113.9(4) . . ?
N17 C16 N14 113.8(4) . . ?
N4 C15 N8 114.0(5) . . ?
N14 C14 N19 111.7(5) . . ?
N14 C14 C12 112.5(5) . . ?
N19 C14 C12 111.8(5) . . ?
N14 C14 C19 101.4(5) . . ?
N19 C14 C19 101.1(4) . . ?
C12 C14 C19 117.4(5) . . ?
N8 C13 N10 111.8(5) . . ?
N8 C13 C39 111.9(5) . . ?
N10 C13 C39 112.5(5) . . ?
N8 C13 C27 101.5(5) . . ?
N10 C13 C27 102.0(4) . . ?
C39 C13 C27 116.3(5) . . ?
N22 C11 N7 116.1(4) . . ?
O2 C10 N3 125.9(6) . . ?
O2 C10 N9 125.2(6) . . ?
N3 C10 N9 108.8(6) . . ?
O3 C9 N2 125.0(7) . . ?
O3 C9 N1 124.6(7) . . ?
N2 C9 N1 110.3(6) . . ?
N18 C8 N9 115.4(5) . . ?
N21 C7 N10 115.0(5) . . ?
N2 C6 N3 113.6(5) . . ?
N4 C5 N21 112.4(4) . . ?
N4 C5 C41 111.5(5) . . ?
N21 C5 C41 113.2(5) . . ?
N4 C5 C21 102.5(5) . . ?
N21 C5 C21 102.5(5) . . ?
C41 C5 C21 114.0(5) . . ?
N9 C3 N13 111.8(5) . . ?
N9 C3 C40 114.0(5) . . ?
N13 C3 C40 110.9(5) . . ?
N9 C3 C1 103.6(5) . . ?
N13 C3 C1 102.0(4) . . ?
C40 C3 C1 113.7(5) . . ?
O6 C2 N10 126.1(6) . . ?
O6 C2 N7 123.4(6) . . ?
N10 C2 N7 110.4(5) . . ?
O12 C44 N20 125.7(5) . . ?
O12 C44 N24 125.1(5) . . ?
N20 C44 N24 109.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.150

# 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 0.023 0.487 0.000 1114 254 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1917963'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H108 Cd2 Cl12 Ho2 N24 O38'
_chemical_formula_weight         2705.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   20.532(10)
_cell_length_b                   15.111(7)
_cell_length_c                   17.840(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.546(5)
_cell_angle_gamma                90.00
_cell_volume                     4666(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3223
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2699
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_T_max  0.7150
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13730
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.69
_reflns_number_total             5579
_reflns_number_gt                3521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1207P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5579
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2162
_refine_ls_wR_factor_gt          0.1928
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.69325(3) 0.0000 0.34505(3) 0.0413(2) Uani 1 2 d S . .
O1 O 0.3330(3) 0.2118(4) -0.1574(4) 0.0494(14) Uani 1 1 d . . .
O3 O 0.2681(3) 0.1200(4) -0.0413(3) 0.0466(14) Uani 1 1 d . . .
O2 O 0.5893(3) 0.0954(4) 0.2771(4) 0.0444(13) Uani 1 1 d . . .
O4 O 0.6418(8) 0.0000 0.1772(7) 0.095(4) Uani 1 2 d S . .
N6 N 0.4559(3) 0.2668(4) -0.1071(4) 0.0360(14) Uani 1 1 d . . .
N5 N 0.4115(4) 0.2737(4) -0.0179(4) 0.0373(14) Uani 1 1 d . . .
N4 N 0.3582(4) 0.2136(5) 0.0659(4) 0.0399(15) Uani 1 1 d . . .
N3 N 0.4943(4) 0.1956(4) 0.1906(4) 0.0365(14) Uani 1 1 d . . .
N2 N 0.3404(4) 0.0815(4) 0.1068(4) 0.0388(14) Uani 1 1 d . . .
N1 N 0.4656(4) 0.0822(4) 0.2476(4) 0.0360(14) Uani 1 1 d . . .
C12 C 0.3945(4) 0.2481(5) -0.0997(5) 0.0366(16) Uani 1 1 d . . .
C11 C 0.3516(5) 0.1414(6) 0.2444(5) 0.050(2) Uani 1 1 d . . .
H11A H 0.3402 0.0855 0.2603 0.075 Uiso 1 1 calc R . .
H11B H 0.3045 0.1736 0.2074 0.075 Uiso 1 1 calc R . .
H11C H 0.3852 0.1749 0.2973 0.075 Uiso 1 1 calc R . .
C10 C 0.3525(5) 0.2808(5) 0.0038(5) 0.0394(17) Uani 1 1 d . . .
H10A H 0.3020 0.2766 -0.0508 0.047 Uiso 1 1 calc R . .
H10B H 0.3564 0.3388 0.0292 0.047 Uiso 1 1 calc R . .
C9 C 0.4069(5) 0.2994(6) 0.2047(6) 0.050(2) Uani 1 1 d . . .
H9A H 0.4211 0.3490 0.1829 0.075 Uiso 1 1 calc R . .
H9B H 0.4410 0.2959 0.2681 0.075 Uiso 1 1 calc R . .
H9C H 0.3547 0.3067 0.1897 0.075 Uiso 1 1 calc R . .
C8 C 0.3912(5) 0.1259(5) 0.1941(5) 0.0403(17) Uani 1 1 d . . .
C7 C 0.4789(6) 0.0000 0.2971(6) 0.036(2) Uani 1 2 d S . .
H7A H 0.5319 0.0000 0.3476 0.044 Uiso 1 2 calc SR . .
H7B H 0.4457 0.0000 0.3203 0.044 Uiso 1 2 calc SR . .
C6 C 0.4129(4) 0.2144(5) 0.1624(5) 0.0367(16) Uani 1 1 d . . .
C5 C 0.2960(6) 0.0000 0.0977(8) 0.044(3) Uani 1 2 d S . .
H5A H 0.2479 0.0000 0.0400 0.053 Uiso 1 2 calc SR . .
H5B H 0.2834 0.0000 0.1428 0.053 Uiso 1 2 calc SR . .
C4 C 0.4851(4) 0.3170(5) 0.0318(5) 0.0365(17) Uani 1 1 d . . .
H4A H 0.4805 0.3772 0.0489 0.044 Uiso 1 1 calc R . .
C3 C 0.3181(4) 0.1359(5) 0.0354(5) 0.0338(16) Uani 1 1 d . . .
C2 C 0.5464(4) 0.2609(5) 0.1900(4) 0.0357(16) Uani 1 1 d . . .
H2A H 0.5339 0.3185 0.2028 0.043 Uiso 1 1 calc R . .
H2B H 0.5988 0.2468 0.2376 0.043 Uiso 1 1 calc R . .
C1 C 0.5212(4) 0.1211(5) 0.2401(5) 0.0365(16) Uani 1 1 d . . .
C05 C 0.4947(10) 0.0000 0.0698(12) 0.081(5) Uani 1 2 d S . .
H05A H 0.4899 0.0000 0.1188 0.097 Uiso 1 2 calc SR . .
C04 C 0.5683(13) 0.0000 0.0857(15) 0.092(6) Uani 1 2 d S . .
C03 C 0.5692(12) 0.0000 0.0097(10) 0.087(5) Uani 1 2 d S . .
H03A H 0.6166 0.0000 0.0143 0.104 Uiso 1 2 calc SR . .
C02 C 0.4333(7) 0.0424(9) 0.4692(8) 0.092(5) Uani 1 1 d . . .
H02A H 0.3874 0.0732 0.4479 0.110 Uiso 1 1 calc R . .
C01 C 0.5000 0.0870(12) 0.5000 0.098(8) Uani 1 2 d S . .
Cd1 Cd 0.14983(6) 0.0000 0.24366(6) 0.0550(3) Uani 1 2 d S . .
Cl1 Cl 0.0140(2) 0.0000 0.2032(3) 0.0623(9) Uani 1 2 d S . .
Cl2 Cl 0.22139(16) 0.12748(17) 0.34051(15) 0.0667(7) Uani 1 1 d . . .
Cl3 Cl 0.1329(2) 0.0000 0.0979(2) 0.0670(10) Uani 1 2 d S . .
Cl5 Cl 0.4108(4) 0.3228(5) 0.4462(7) 0.230(4) Uani 1 1 d . . .
O1W O 0.8251(5) 0.0000 0.4560(6) 0.071(3) Uani 1 2 d S . .
O2W O 0.6970(5) 0.0941(5) 0.4514(4) 0.074(2) Uani 1 1 d . . .
O3W O 0.7448(4) -0.1209(5) 0.3136(5) 0.073(2) Uani 1 1 d . . .
O5 O 0.5000 0.1786(10) 0.5000 0.268(19) Uani 1 2 d S . .
H5C H 0.5000 0.2328 0.5000 0.321 Uiso 1 2 d SR . .


_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 O2 2.307(5) 6 ?
Ho1 O2 2.307(5) . ?
Ho1 O3W 2.327(7) 6 ?
Ho1 O3W 2.327(7) . ?
Ho1 O2W 2.339(7) . ?
Ho1 O2W 2.339(7) 6 ?
Ho1 O1W 2.341(9) . ?
Ho1 O4 2.585(11) . ?
O1 C12 1.248(9) . ?
O3 C3 1.213(9) . ?
O2 C1 1.244(9) . ?
O4 C04 1.51(2) . ?
N6 C12 1.366(10) . ?
N6 C4 1.449(9) 2_655 ?
N6 C2 1.457(9) 2_655 ?
N5 C12 1.360(9) . ?
N5 C4 1.434(9) . ?
N5 C10 1.460(10) . ?
N4 C3 1.367(10) . ?
N4 C10 1.462(10) . ?
N4 C6 1.465(9) . ?
N3 C1 1.352(10) . ?
N3 C2 1.459(10) . ?
N3 C6 1.491(10) . ?
N2 C3 1.371(9) . ?
N2 C5 1.487(9) . ?
N2 C8 1.488(10) . ?
N1 C1 1.355(10) . ?
N1 C8 1.453(10) . ?
N1 C7 1.462(8) . ?
C11 C8 1.518(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 C6 1.528(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 C6 1.606(11) . ?
C7 N1 1.462(8) 6 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 N2 1.487(9) 6 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 N6 1.449(9) 2_655 ?
C4 C4 1.552(15) 2_655 ?
C4 H4A 0.9800 . ?
C2 N6 1.457(9) 2_655 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C05 C03 1.32(2) 5_655 ?
C05 C04 1.38(3) . ?
C05 H05A 0.9300 . ?
C04 C03 1.37(2) . ?
C03 C05 1.32(2) 5_655 ?
C03 H03A 0.9300 . ?
C02 C02 1.28(3) 6 ?
C02 C01 1.349(17) . ?
C02 H02A 0.9300 . ?
C01 C02 1.349(17) 2_656 ?
C01 O5 1.38(2) . ?
Cd1 Cl3 2.430(4) . ?
Cd1 Cl2 2.475(3) . ?
Cd1 Cl2 2.475(3) 6 ?
Cd1 Cl1 2.477(4) . ?
O5 H5C 0.8186 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ho1 O2 77.4(3) 6 . ?
O2 Ho1 O3W 141.0(2) 6 6 ?
O2 Ho1 O3W 78.2(2) . 6 ?
O2 Ho1 O3W 78.2(2) 6 . ?
O2 Ho1 O3W 141.0(2) . . ?
O3W Ho1 O3W 103.4(4) 6 . ?
O2 Ho1 O2W 115.0(3) 6 . ?
O2 Ho1 O2W 70.3(2) . . ?
O3W Ho1 O2W 84.2(3) 6 . ?
O3W Ho1 O2W 148.5(3) . . ?
O2 Ho1 O2W 70.3(2) 6 6 ?
O2 Ho1 O2W 115.0(3) . 6 ?
O3W Ho1 O2W 148.5(3) 6 6 ?
O3W Ho1 O2W 84.2(3) . 6 ?
O2W Ho1 O2W 74.9(4) . 6 ?
O2 Ho1 O1W 140.02(16) 6 . ?
O2 Ho1 O1W 140.02(16) . . ?
O3W Ho1 O1W 74.6(2) 6 . ?
O3W Ho1 O1W 74.6(2) . . ?
O2W Ho1 O1W 78.2(3) . . ?
O2W Ho1 O1W 78.2(3) 6 . ?
O2 Ho1 O4 72.9(3) 6 . ?
O2 Ho1 O4 72.9(3) . . ?
O3W Ho1 O4 71.1(3) 6 . ?
O3W Ho1 O4 71.1(3) . . ?
O2W Ho1 O4 139.0(2) . . ?
O2W Ho1 O4 139.0(2) 6 . ?
O1W Ho1 O4 123.1(4) . . ?
C1 O2 Ho1 158.7(5) . . ?
C04 O4 Ho1 143.0(10) . . ?
C12 N6 C4 111.9(6) . 2_655 ?
C12 N6 C2 124.0(6) . 2_655 ?
C4 N6 C2 121.8(6) 2_655 2_655 ?
C12 N5 C4 111.7(6) . . ?
C12 N5 C10 122.3(6) . . ?
C4 N5 C10 123.4(6) . . ?
C3 N4 C10 120.7(6) . . ?
C3 N4 C6 113.1(6) . . ?
C10 N4 C6 125.6(7) . . ?
C1 N3 C2 121.6(6) . . ?
C1 N3 C6 111.7(6) . . ?
C2 N3 C6 124.2(6) . . ?
C3 N2 C5 121.0(7) . . ?
C3 N2 C8 113.4(6) . . ?
C5 N2 C8 122.1(7) . . ?
C1 N1 C8 112.5(6) . . ?
C1 N1 C7 122.4(7) . . ?
C8 N1 C7 124.9(7) . . ?
O1 C12 N5 125.0(7) . . ?
O1 C12 N6 125.9(7) . . ?
N5 C12 N6 109.1(6) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C10 N4 114.2(6) . . ?
N5 C10 H10A 108.7 . . ?
N4 C10 H10A 108.7 . . ?
N5 C10 H10B 108.7 . . ?
N4 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C8 N2 112.3(6) . . ?
N1 C8 C11 112.9(6) . . ?
N2 C8 C11 113.0(7) . . ?
N1 C8 C6 102.5(6) . . ?
N2 C8 C6 100.3(6) . . ?
C11 C8 C6 114.7(7) . . ?
N1 C7 N1 116.4(8) 6 . ?
N1 C7 H7A 108.2 6 . ?
N1 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 6 . ?
N1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
N4 C6 N3 114.0(6) . . ?
N4 C6 C9 111.9(6) . . ?
N3 C6 C9 111.5(7) . . ?
N4 C6 C8 102.9(6) . . ?
N3 C6 C8 101.3(5) . . ?
C9 C6 C8 114.5(6) . . ?
N2 C5 N2 111.8(9) . 6 ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5A 109.3 6 . ?
N2 C5 H5B 109.3 . . ?
N2 C5 H5B 109.3 6 . ?
H5A C5 H5B 107.9 . . ?
N5 C4 N6 114.3(6) . 2_655 ?
N5 C4 C4 104.3(6) . 2_655 ?
N6 C4 C4 102.5(7) 2_655 2_655 ?
N5 C4 H4A 111.7 . . ?
N6 C4 H4A 111.7 2_655 . ?
C4 C4 H4A 111.7 2_655 . ?
O3 C3 N4 125.5(7) . . ?
O3 C3 N2 125.9(7) . . ?
N4 C3 N2 108.5(6) . . ?
N6 C2 N3 115.2(6) 2_655 . ?
N6 C2 H2A 108.5 2_655 . ?
N3 C2 H2A 108.5 . . ?
N6 C2 H2B 108.5 2_655 . ?
N3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
O2 C1 N3 123.7(7) . . ?
O2 C1 N1 125.3(7) . . ?
N3 C1 N1 110.8(7) . . ?
C03 C05 C04 125(2) 5_655 . ?
C03 C05 H05A 117.7 5_655 . ?
C04 C05 H05A 117.7 . . ?
C03 C04 C05 113(2) . . ?
C03 C04 O4 122.2(18) . . ?
C05 C04 O4 124.6(17) . . ?
C05 C03 C04 122(2) 5_655 . ?
C05 C03 H03A 118.9 5_655 . ?
C04 C03 H03A 118.9 . . ?
C02 C02 C01 120.0(9) 6 . ?
C02 C02 H02A 120.0 6 . ?
C01 C02 H02A 120.0 . . ?
C02 C01 C02 120.1(18) 2_656 . ?
C02 C01 O5 120.0(9) 2_656 . ?
C02 C01 O5 120.0(9) . . ?
Cl3 Cd1 Cl2 115.88(9) . . ?
Cl3 Cd1 Cl2 115.88(9) . 6 ?
Cl2 Cd1 Cl2 102.24(12) . 6 ?
Cl3 Cd1 Cl1 101.41(13) . . ?
Cl2 Cd1 Cl1 110.85(9) . . ?
Cl2 Cd1 Cl1 110.85(9) 6 . ?
C01 O5 H5C 180.0 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.69
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.563
_refine_diff_density_min         -4.003
_refine_diff_density_rms         0.217

# 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 1.000 0.000 0.500 297 96 ' '
2 0.500 0.500 0.500 296 96 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1917961'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H80 Cd Cl5 Dy N24 O26'
_chemical_formula_weight         1813.47

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'
Cl Cl 0.1484 0.1585 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3061(13)
_cell_length_b                   15.4709(17)
_cell_length_c                   18.522(2)
_cell_angle_alpha                81.042(2)
_cell_angle_beta                 87.5380(10)
_cell_angle_gamma                87.380(2)
_cell_volume                     3477.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2903
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1838
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_T_max  0.7221
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19742
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13377
_reflns_number_gt                9464
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13377
_refine_ls_number_parameters     919
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1745
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_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
Dy1 Dy 0.74024(2) 0.72305(2) 0.726651(17) 0.02494(12) Uani 1 1 d . . .
Cd1 Cd 0.96462(5) 0.23887(4) 0.77655(3) 0.04350(18) Uani 1 1 d . . .
Cl1 Cl 0.8525(2) 0.37302(18) 0.78294(13) 0.0636(7) Uani 1 1 d . . .
Cl2 Cl 0.8687(2) 0.10691(19) 0.76823(15) 0.0719(8) Uani 1 1 d . . .
Cl3 Cl 1.0782(2) 0.20156(16) 0.88497(12) 0.0552(6) Uani 1 1 d . . .
Cl4 Cl 1.0712(2) 0.2708(2) 0.66227(14) 0.0708(8) Uani 1 1 d . . .
Cl5 Cl 1.3951(2) 0.23360(19) 0.67001(18) 0.0767(8) Uani 1 1 d . . .
N24 N 0.3549(4) 0.4613(4) 0.6537(3) 0.0262(13) Uani 1 1 d . . .
N23 N 0.1313(4) 0.7506(4) 0.9794(3) 0.0305(14) Uani 1 1 d . . .
N22 N 0.3581(4) 0.8565(4) 0.4969(3) 0.0242(13) Uani 1 1 d . . .
N21 N 0.1197(4) 0.8803(5) 0.9088(3) 0.0338(15) Uani 1 1 d . . .
N20 N 0.3460(4) 0.4848(4) 0.8937(3) 0.0305(14) Uani 1 1 d . . .
C40 C 0.4124(5) 0.7823(5) 0.4726(4) 0.0327(18) Uani 1 1 d . . .
H40A H 0.4854 0.7767 0.4910 0.039 Uiso 1 1 calc R . .
H40B H 0.4190 0.7933 0.4197 0.039 Uiso 1 1 calc R . .
C39 C 0.3996(5) 0.4763(5) 0.5797(4) 0.0298(17) Uani 1 1 d . . .
H39A H 0.3817 0.4278 0.5554 0.036 Uiso 1 1 calc R . .
H39B H 0.4783 0.4764 0.5813 0.036 Uiso 1 1 calc R . .
C38 C 0.2155(5) 0.8873(5) 0.9510(4) 0.0291(16) Uani 1 1 d . . .
C41 C 0.0992(6) 0.6644(5) 1.0126(4) 0.0304(17) Uani 1 1 d . . .
H41A H 0.0204 0.6631 1.0132 0.036 Uiso 1 1 calc R . .
H41B H 0.1211 0.6543 1.0630 0.036 Uiso 1 1 calc R . .
O1 O 0.0258(4) 0.5552(4) 0.7220(3) 0.0476(15) Uani 1 1 d . . .
O2 O 0.4631(4) 0.8137(4) 0.8721(3) 0.0459(15) Uani 1 1 d . . .
O3 O 0.0102(4) 0.8704(4) 0.5477(3) 0.0359(13) Uani 1 1 d . . .
O4 O 0.4842(4) 0.5833(4) 0.8728(3) 0.0433(14) Uani 1 1 d . . .
O5 O 0.4950(4) 0.6377(4) 0.5717(3) 0.0393(13) Uani 1 1 d . . .
O6 O 0.0116(4) 0.6714(4) 0.5376(3) 0.0380(13) Uani 1 1 d . . .
O7 O 0.4820(4) 0.9730(4) 0.7343(3) 0.0390(13) Uani 1 1 d . . .
O8 O -0.0070(4) 0.5822(4) 0.9096(3) 0.0368(13) Uani 1 1 d . . .
O9 O 0.0026(4) 0.9103(4) 0.7242(3) 0.0493(16) Uani 1 1 d . . .
O10 O 0.5133(4) 0.4802(4) 0.7119(3) 0.0366(13) Uani 1 1 d . . .
O11 O 0.4902(4) 0.8751(4) 0.5773(3) 0.0350(13) Uani 1 1 d . . .
O12 O -0.0199(4) 0.7872(4) 0.9109(3) 0.0386(13) Uani 1 1 d . . .
C37 C 0.3942(6) 0.4257(5) 0.8475(4) 0.0335(18) Uani 1 1 d . . .
H37A H 0.4723 0.4328 0.8439 0.040 Uiso 1 1 calc R . .
H37B H 0.3817 0.3661 0.8705 0.040 Uiso 1 1 calc R . .
C36 C 0.1060(6) 0.5048(5) 0.7190(4) 0.0316(17) Uani 1 1 d . . .
C35 C 0.0922(6) 1.0176(5) 0.5952(4) 0.0340(18) Uani 1 1 d . . .
H35A H 0.0989 1.0785 0.5736 0.041 Uiso 1 1 calc R . .
H35B H 0.0156 1.0048 0.5971 0.041 Uiso 1 1 calc R . .
C34 C 0.2504(5) 0.5486(5) 0.9887(4) 0.0270(16) Uani 1 1 d . . .
C33 C 0.4060(5) 0.8981(5) 0.5453(4) 0.0265(16) Uani 1 1 d . . .
C32 C 0.0792(5) 0.9589(5) 0.7259(4) 0.0320(17) Uani 1 1 d . . .
C31 C 0.4133(5) 0.6317(5) 0.5384(4) 0.0270(16) Uani 1 1 d . . .
C30 C 0.0696(6) 0.8041(5) 0.9308(4) 0.0298(17) Uani 1 1 d . . .
C29 C 0.1004(5) 0.8955(5) 0.5265(4) 0.0265(16) Uani 1 1 d . . .
C28 C 0.4184(5) 0.4623(5) 0.7130(4) 0.0273(16) Uani 1 1 d . . .
C27 C 0.2678(5) 0.9079(5) 0.4607(4) 0.0271(16) Uani 1 1 d . . .
N1 N 0.3461(4) 0.9738(4) 0.5521(3) 0.0300(14) Uani 1 1 d . . .
N2 N 0.1677(4) 0.7082(4) 0.4673(3) 0.0273(13) Uani 1 1 d . . .
N3 N 0.1477(4) 0.4948(4) 0.9010(3) 0.0299(14) Uani 1 1 d . . .
N4 N 0.3261(5) 0.7565(4) 0.9525(3) 0.0319(15) Uani 1 1 d . . .
N5 N 0.3403(5) 0.6000(5) 0.9534(3) 0.0344(15) Uani 1 1 d . . .
N6 N 0.1558(4) 0.4588(4) 0.7790(3) 0.0315(14) Uani 1 1 d . . .
N7 N 0.3186(5) 1.0011(4) 0.7936(3) 0.0338(15) Uani 1 1 d . . .
N8 N 0.1503(4) 0.9632(4) 0.5487(3) 0.0276(14) Uani 1 1 d . . .
N9 N 0.3259(4) 1.0167(4) 0.6731(3) 0.0295(14) Uani 1 1 d . . .
N10 N 0.1635(4) 0.5787(4) 0.5380(3) 0.0299(14) Uani 1 1 d . . .
N11 N 0.1263(5) 0.9701(5) 0.7894(3) 0.0351(15) Uani 1 1 d . . .
N12 N 0.1648(4) 0.8641(4) 0.4738(3) 0.0275(13) Uani 1 1 d . . .
N13 N 0.3613(4) 0.5579(4) 0.5360(3) 0.0290(14) Uani 1 1 d . . .
N14 N 0.3165(5) 0.8990(4) 0.9064(3) 0.0334(15) Uani 1 1 d . . .
N15 N 0.1298(5) 1.0061(4) 0.6683(3) 0.0323(15) Uani 1 1 d . . .
N16 N 0.1602(4) 0.4883(4) 0.6581(3) 0.0321(15) Uani 1 1 d . . .
N17 N 0.1441(4) 0.5929(4) 0.9767(3) 0.0287(14) Uani 1 1 d . . .
N18 N 0.3605(4) 0.7001(4) 0.4945(3) 0.0259(13) Uani 1 1 d . . .
N19 N 0.3534(4) 0.4379(4) 0.7749(3) 0.0311(14) Uani 1 1 d . . .
C26 C 0.2100(6) 1.0346(5) 0.7735(4) 0.0353(18) Uani 1 1 d . . .
H26A H 0.1900 1.0877 0.7945 0.042 Uiso 1 1 calc R . .
C25 C 0.3851(6) 0.9946(5) 0.7335(4) 0.0304(17) Uani 1 1 d . . .
C24 C 0.1131(5) 0.5072(5) 0.5870(4) 0.0328(18) Uani 1 1 d . . .
H24A H 0.0362 0.5219 0.5934 0.039 Uiso 1 1 calc R . .
H24B H 0.1195 0.4548 0.5642 0.039 Uiso 1 1 calc R . .
C23 C 0.3768(6) 0.8228(6) 0.9067(4) 0.0357(19) Uani 1 1 d . . .
C22 C 0.2754(5) 0.6677(5) 0.4527(4) 0.0282(16) Uani 1 1 d . . .
C21 C 0.3531(6) 0.9806(6) 0.8680(4) 0.0374(19) Uani 1 1 d . . .
H21A H 0.4320 0.9794 0.8675 0.045 Uiso 1 1 calc R . .
H21B H 0.3265 1.0272 0.8945 0.045 Uiso 1 1 calc R . .
C20 C 0.2489(5) 0.4261(5) 0.6729(4) 0.0270(16) Uani 1 1 d . . .
H20A H 0.2390 0.3728 0.6519 0.032 Uiso 1 1 calc R . .
C19 C 0.2507(5) 0.9856(5) 0.5069(4) 0.0250(16) Uani 1 1 d . . .
C18 C 0.2478(5) 0.4081(5) 0.7572(4) 0.0292(16) Uani 1 1 d . . .
H18A H 0.2404 0.3457 0.7756 0.035 Uiso 1 1 calc R . .
C17 C 0.2634(5) 0.5712(5) 0.4925(4) 0.0284(16) Uani 1 1 d . . .
O1W O 0.8167(4) 0.5812(4) 0.7205(4) 0.064(2) Uani 1 1 d . . .
O2W O 0.8871(4) 0.6986(4) 0.8090(3) 0.0487(16) Uani 1 1 d . . .
O3W O 0.7974(4) 0.8630(4) 0.7390(3) 0.0474(15) Uani 1 1 d . . .
O4W O 0.6018(5) 0.6210(4) 0.7496(3) 0.0520(16) Uani 1 1 d . . .
O5W O 0.8932(4) 0.7491(4) 0.6431(3) 0.0428(14) Uani 1 1 d . . .
O6W O 0.5838(4) 0.8188(4) 0.7057(3) 0.0429(15) Uani 1 1 d . . .
O7W O 0.6788(4) 0.7101(4) 0.6098(3) 0.0353(13) Uani 1 1 d . . .
O8W O 0.6606(4) 0.7365(4) 0.8443(2) 0.0373(14) Uani 1 1 d . . .
O9W O 0.7523(6) 0.8323(6) 0.9352(4) 0.080(2) Uani 1 1 d . . .
O10W O 0.5512(11) 0.8320(11) 1.0395(7) 0.187(6) Uani 1 1 d U . .
O11W O 1.3311(11) 0.2048(8) 0.8458(8) 0.173(5) Uani 1 1 d . . .
O12W O 0.7572(8) 0.7262(6) 0.4690(4) 0.105(3) Uani 1 1 d . . .
O13W O 0.6741(6) 0.9750(5) 0.8132(4) 0.077(2) Uani 1 1 d . . .
C16 C 0.0866(6) 0.5603(5) 0.9270(4) 0.0313(17) Uani 1 1 d . . .
C15 C 0.2444(7) 0.3787(6) 0.9827(5) 0.049(2) Uani 1 1 d . . .
H15A H 0.2417 0.3377 0.9490 0.073 Uiso 1 1 calc R . .
H15B H 0.1812 0.3735 1.0151 0.073 Uiso 1 1 calc R . .
H15C H 0.3087 0.3664 1.0107 0.073 Uiso 1 1 calc R . .
C14 C 0.1049(6) 0.6551(5) 0.5170(4) 0.0298(17) Uani 1 1 d . . .
C13 C 0.1033(6) 0.4449(6) 0.8508(4) 0.0349(18) Uani 1 1 d . . .
H13A H 0.0263 0.4603 0.8464 0.042 Uiso 1 1 calc R . .
H13B H 0.1102 0.3831 0.8707 0.042 Uiso 1 1 calc R . .
C12 C 0.2944(6) 0.9368(6) 0.3802(4) 0.044(2) Uani 1 1 d . . .
H12A H 0.3039 0.8863 0.3560 0.066 Uiso 1 1 calc R . .
H12B H 0.3604 0.9684 0.3748 0.066 Uiso 1 1 calc R . .
H12C H 0.2360 0.9740 0.3589 0.066 Uiso 1 1 calc R . .
C11 C 0.3755(6) 1.0343(5) 0.5991(4) 0.0359(19) Uani 1 1 d . . .
H11A H 0.3536 1.0932 0.5770 0.043 Uiso 1 1 calc R . .
H11B H 0.4540 1.0318 0.6025 0.043 Uiso 1 1 calc R . .
C10 C 0.3983(6) 0.5579(6) 0.9030(4) 0.0350(19) Uani 1 1 d . . .
C9 C 0.2179(5) 1.0534(5) 0.6901(4) 0.0322(17) Uani 1 1 d . . .
H9A H 0.2107 1.1162 0.6717 0.039 Uiso 1 1 calc R . .
C8 C 0.2422(6) 1.0764(5) 0.4624(5) 0.045(2) Uani 1 1 d . . .
H8A H 0.2317 1.1191 0.4947 0.068 Uiso 1 1 calc R . .
H8B H 0.1816 1.0801 0.4309 0.068 Uiso 1 1 calc R . .
H8C H 0.3080 1.0874 0.4333 0.068 Uiso 1 1 calc R . .
C7 C 0.2468(5) 0.4720(5) 0.9403(4) 0.0285(16) Uani 1 1 d . . .
C6 C 0.1314(6) 0.7951(5) 0.4367(4) 0.0305(17) Uani 1 1 d . . .
H6A H 0.0525 0.7972 0.4365 0.037 Uiso 1 1 calc R . .
H6B H 0.1580 0.8067 0.3862 0.037 Uiso 1 1 calc R . .
C5 C 0.0712(6) 0.9513(6) 0.8605(4) 0.040(2) Uani 1 1 d . . .
H5A H 0.0697 1.0035 0.8836 0.048 Uiso 1 1 calc R . .
H5B H -0.0035 0.9380 0.8535 0.048 Uiso 1 1 calc R . .
C4 C 0.2318(6) 0.7908(6) 0.9923(4) 0.0345(18) Uani 1 1 d . . .
C3 C 0.2544(7) 0.5029(6) 0.4434(5) 0.046(2) Uani 1 1 d . . .
H3A H 0.2477 0.4463 0.4727 0.069 Uiso 1 1 calc R . .
H3B H 0.3183 0.5024 0.4118 0.069 Uiso 1 1 calc R . .
H3C H 0.1913 0.5165 0.4143 0.069 Uiso 1 1 calc R . .
C2 C 0.3817(6) 0.6758(6) 0.9784(4) 0.0374(19) Uani 1 1 d . . .
H2A H 0.3777 0.6666 1.0314 0.045 Uiso 1 1 calc R . .
H2B H 0.4579 0.6803 0.9630 0.045 Uiso 1 1 calc R . .
C1 C 0.3057(7) 0.6764(6) 0.3715(4) 0.045(2) Uani 1 1 d . . .
H1A H 0.3110 0.7372 0.3514 0.068 Uiso 1 1 calc R . .
H1B H 0.2508 0.6512 0.3469 0.068 Uiso 1 1 calc R . .
H1C H 0.3745 0.6463 0.3648 0.068 Uiso 1 1 calc R . .
C44 C 0.2699(7) 0.5167(7) 1.0696(4) 0.052(2) Uani 1 1 d . . .
H44A H 0.2716 0.5661 1.0950 0.077 Uiso 1 1 calc R . .
H44B H 0.3382 0.4841 1.0743 0.077 Uiso 1 1 calc R . .
H44C H 0.2123 0.4797 1.0902 0.077 Uiso 1 1 calc R . .
C43 C 0.2544(8) 0.7880(7) 1.0727(5) 0.060(3) Uani 1 1 d . . .
H43A H 0.2640 0.7282 1.0956 0.089 Uiso 1 1 calc R . .
H43B H 0.1941 0.8153 1.0963 0.089 Uiso 1 1 calc R . .
H43C H 0.3193 0.8187 1.0770 0.089 Uiso 1 1 calc R . .
C42 C 0.1922(9) 0.9605(7) 0.9975(6) 0.066(3) Uani 1 1 d . . .
H42A H 0.1836 1.0156 0.9660 0.100 Uiso 1 1 calc R . .
H42B H 0.2518 0.9626 1.0289 0.100 Uiso 1 1 calc R . .
H42C H 0.1266 0.9490 1.0267 0.100 Uiso 1 1 calc R . .
O14W O 0.3964(18) 0.6848(17) 1.1998(12) 0.142(8) Uani 0.50 1 d PU . .
O15W O 0.573(2) 1.1536(18) 0.7959(12) 0.172(11) Uani 0.50 1 d P . .


_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
Dy1 O3W 2.354(6) . ?
Dy1 O4W 2.356(5) . ?
Dy1 O7W 2.363(5) . ?
Dy1 O1W 2.365(6) . ?
Dy1 O6W 2.383(5) . ?
Dy1 O8W 2.386(5) . ?
Dy1 O5W 2.392(5) . ?
Dy1 O2W 2.394(5) . ?
Cd1 Cl2 2.433(3) . ?
Cd1 Cl4 2.437(2) . ?
Cd1 Cl1 2.455(3) . ?
Cd1 Cl3 2.475(2) . ?
N24 C28 1.378(9) . ?
N24 C39 1.443(8) . ?
N24 C20 1.446(8) . ?
N23 C30 1.357(9) . ?
N23 C41 1.445(9) . ?
N23 C4 1.455(9) . ?
N22 C33 1.350(9) . ?
N22 C40 1.426(9) . ?
N22 C27 1.461(8) . ?
N21 C30 1.352(10) . ?
N21 C5 1.430(9) . ?
N21 C38 1.459(9) . ?
N20 C10 1.363(10) . ?
N20 C37 1.440(9) . ?
N20 C7 1.467(8) . ?
C40 N18 1.442(10) . ?
C39 N13 1.459(9) . ?
C38 N14 1.466(9) . ?
C38 C42 1.536(12) . ?
C38 C4 1.576(11) . ?
C41 N17 1.453(9) . ?
O1 C36 1.235(8) . ?
O2 C23 1.231(8) . ?
O3 C29 1.221(8) . ?
O4 C10 1.226(8) . ?
O5 C31 1.216(8) . ?
O6 C14 1.222(8) . ?
O7 C25 1.225(8) . ?
O8 C16 1.228(8) . ?
O9 C32 1.238(9) . ?
O10 C28 1.211(8) . ?
O11 C33 1.227(8) . ?
O12 C30 1.228(8) . ?
C37 N19 1.438(9) . ?
C36 N16 1.339(9) . ?
C36 N6 1.374(9) . ?
C35 N15 1.431(9) . ?
C35 N8 1.442(9) . ?
C34 N17 1.457(8) . ?
C34 N5 1.463(9) . ?
C34 C44 1.528(10) . ?
C34 C7 1.597(11) . ?
C33 N1 1.375(9) . ?
C32 N15 1.341(9) . ?
C32 N11 1.371(9) . ?
C31 N13 1.342(9) . ?
C31 N18 1.384(9) . ?
C29 N8 1.364(9) . ?
C29 N12 1.365(9) . ?
C28 N19 1.382(8) . ?
C27 N12 1.458(9) . ?
C27 C12 1.514(10) . ?
C27 C19 1.583(10) . ?
N1 C11 1.441(10) . ?
N1 C19 1.460(8) . ?
N2 C14 1.371(9) . ?
N2 C6 1.436(9) . ?
N2 C22 1.471(8) . ?
N3 C16 1.368(9) . ?
N3 C13 1.438(9) . ?
N3 C7 1.448(8) . ?
N4 C23 1.379(10) . ?
N4 C2 1.421(10) . ?
N4 C4 1.471(9) . ?
N5 C10 1.377(10) . ?
N5 C2 1.446(10) . ?
N6 C18 1.428(8) . ?
N6 C13 1.443(9) . ?
N7 C25 1.368(9) . ?
N7 C21 1.442(9) . ?
N7 C26 1.452(9) . ?
N8 C19 1.456(8) . ?
N9 C25 1.351(9) . ?
N9 C9 1.463(9) . ?
N9 C11 1.466(9) . ?
N10 C14 1.368(9) . ?
N10 C24 1.460(9) . ?
N10 C17 1.471(8) . ?
N11 C5 1.448(9) . ?
N11 C26 1.456(10) . ?
N12 C6 1.440(9) . ?
N13 C17 1.466(9) . ?
N14 C23 1.364(10) . ?
N14 C21 1.431(10) . ?
N15 C9 1.441(9) . ?
N16 C20 1.428(9) . ?
N16 C24 1.443(9) . ?
N17 C16 1.355(9) . ?
N18 C22 1.479(8) . ?
N19 C18 1.464(9) . ?
C26 C9 1.526(10) . ?
C22 C1 1.522(10) . ?
C22 C17 1.570(11) . ?
C20 C18 1.543(10) . ?
C19 C8 1.515(10) . ?
C17 C3 1.509(10) . ?
C15 C7 1.534(11) . ?
C4 C43 1.521(11) . ?

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
O3W Dy1 O4W 147.0(2) . . ?
O3W Dy1 O7W 115.0(2) . . ?
O4W Dy1 O7W 75.28(19) . . ?
O3W Dy1 O1W 139.01(19) . . ?
O4W Dy1 O1W 70.9(2) . . ?
O7W Dy1 O1W 82.8(2) . . ?
O3W Dy1 O6W 74.37(19) . . ?
O4W Dy1 O6W 79.9(2) . . ?
O7W Dy1 O6W 72.73(18) . . ?
O1W Dy1 O6W 145.8(2) . . ?
O3W Dy1 O8W 80.1(2) . . ?
O4W Dy1 O8W 73.20(19) . . ?
O7W Dy1 O8W 137.16(16) . . ?
O1W Dy1 O8W 112.7(2) . . ?
O6W Dy1 O8W 73.76(18) . . ?
O3W Dy1 O5W 74.5(2) . . ?
O4W Dy1 O5W 136.9(2) . . ?
O7W Dy1 O5W 73.53(17) . . ?
O1W Dy1 O5W 76.3(2) . . ?
O6W Dy1 O5W 117.3(2) . . ?
O8W Dy1 O5W 147.32(19) . . ?
O3W Dy1 O2W 74.2(2) . . ?
O4W Dy1 O2W 115.3(2) . . ?
O7W Dy1 O2W 146.78(19) . . ?
O1W Dy1 O2W 72.5(2) . . ?
O6W Dy1 O2W 138.3(2) . . ?
O8W Dy1 O2W 74.41(18) . . ?
O5W Dy1 O2W 79.15(19) . . ?
Cl2 Cd1 Cl4 105.87(10) . . ?
Cl2 Cd1 Cl1 116.80(10) . . ?
Cl4 Cd1 Cl1 104.37(10) . . ?
Cl2 Cd1 Cl3 105.56(9) . . ?
Cl4 Cd1 Cl3 113.18(9) . . ?
Cl1 Cd1 Cl3 111.16(8) . . ?
C28 N24 C39 121.8(5) . . ?
C28 N24 C20 113.6(5) . . ?
C39 N24 C20 123.3(6) . . ?
C30 N23 C41 122.9(6) . . ?
C30 N23 C4 111.6(6) . . ?
C41 N23 C4 125.4(6) . . ?
C33 N22 C40 119.6(5) . . ?
C33 N22 C27 113.1(6) . . ?
C40 N22 C27 125.3(6) . . ?
C30 N21 C5 122.6(6) . . ?
C30 N21 C38 112.0(6) . . ?
C5 N21 C38 124.3(7) . . ?
C10 N20 C37 120.3(6) . . ?
C10 N20 C7 112.6(6) . . ?
C37 N20 C7 126.8(7) . . ?
N22 C40 N18 115.5(6) . . ?
N24 C39 N13 114.6(6) . . ?
N21 C38 N14 113.8(6) . . ?
N21 C38 C42 108.3(7) . . ?
N14 C38 C42 112.6(7) . . ?
N21 C38 C4 101.8(6) . . ?
N14 C38 C4 102.2(6) . . ?
C42 C38 C4 117.8(7) . . ?
N23 C41 N17 115.2(6) . . ?
N19 C37 N20 114.4(6) . . ?
O1 C36 N16 126.2(7) . . ?
O1 C36 N6 124.4(7) . . ?
N16 C36 N6 109.4(6) . . ?
N15 C35 N8 114.0(6) . . ?
N17 C34 N5 113.3(6) . . ?
N17 C34 C44 112.7(6) . . ?
N5 C34 C44 111.6(6) . . ?
N17 C34 C7 102.1(5) . . ?
N5 C34 C7 102.3(5) . . ?
C44 C34 C7 114.2(7) . . ?
O11 C33 N22 127.1(7) . . ?
O11 C33 N1 124.3(7) . . ?
N22 C33 N1 108.6(5) . . ?
O9 C32 N15 126.7(7) . . ?
O9 C32 N11 123.1(7) . . ?
N15 C32 N11 110.2(6) . . ?
O5 C31 N13 126.1(7) . . ?
O5 C31 N18 125.2(7) . . ?
N13 C31 N18 108.6(6) . . ?
O12 C30 N21 124.7(7) . . ?
O12 C30 N23 125.3(7) . . ?
N21 C30 N23 110.0(6) . . ?
O3 C29 N8 125.2(7) . . ?
O3 C29 N12 125.9(7) . . ?
N8 C29 N12 108.8(6) . . ?
O10 C28 N24 127.0(6) . . ?
O10 C28 N19 126.1(7) . . ?
N24 C28 N19 106.9(6) . . ?
N12 C27 N22 112.7(6) . . ?
N12 C27 C12 112.9(6) . . ?
N22 C27 C12 111.5(6) . . ?
N12 C27 C19 102.4(5) . . ?
N22 C27 C19 102.3(5) . . ?
C12 C27 C19 114.3(6) . . ?
C33 N1 C11 123.0(6) . . ?
C33 N1 C19 112.8(6) . . ?
C11 N1 C19 124.3(6) . . ?
C14 N2 C6 122.1(6) . . ?
C14 N2 C22 112.8(6) . . ?
C6 N2 C22 125.1(6) . . ?
C16 N3 C13 120.7(6) . . ?
C16 N3 C7 112.7(6) . . ?
C13 N3 C7 125.4(6) . . ?
C23 N4 C2 121.9(6) . . ?
C23 N4 C4 111.2(6) . . ?
C2 N4 C4 122.6(6) . . ?
C10 N5 C2 121.2(6) . . ?
C10 N5 C34 112.2(7) . . ?
C2 N5 C34 125.1(6) . . ?
C36 N6 C18 110.8(6) . . ?
C36 N6 C13 122.7(6) . . ?
C18 N6 C13 124.2(6) . . ?
C25 N7 C21 124.1(6) . . ?
C25 N7 C26 111.8(6) . . ?
C21 N7 C26 124.0(6) . . ?
C29 N8 C35 120.3(6) . . ?
C29 N8 C19 112.8(6) . . ?
C35 N8 C19 125.1(6) . . ?
C25 N9 C9 112.0(6) . . ?
C25 N9 C11 122.9(6) . . ?
C9 N9 C11 121.2(6) . . ?
C14 N10 C24 119.8(6) . . ?
C14 N10 C17 112.4(6) . . ?
C24 N10 C17 125.9(6) . . ?
C32 N11 C5 122.7(6) . . ?
C32 N11 C26 109.8(6) . . ?
C5 N11 C26 122.6(7) . . ?
C29 N12 C6 122.0(6) . . ?
C29 N12 C27 112.6(6) . . ?
C6 N12 C27 125.4(6) . . ?
C31 N13 C39 119.3(6) . . ?
C31 N13 C17 113.8(6) . . ?
C39 N13 C17 126.7(6) . . ?
C23 N14 C21 121.9(6) . . ?
C23 N14 C38 112.6(6) . . ?
C21 N14 C38 125.5(6) . . ?
C32 N15 C35 124.2(6) . . ?
C32 N15 C9 111.9(6) . . ?
C35 N15 C9 123.5(6) . . ?
C36 N16 C20 112.6(6) . . ?
C36 N16 C24 122.2(6) . . ?
C20 N16 C24 122.0(6) . . ?
C16 N17 C41 120.8(6) . . ?
C16 N17 C34 113.0(6) . . ?
C41 N17 C34 126.2(6) . . ?
C31 N18 C40 120.6(6) . . ?
C31 N18 C22 111.1(6) . . ?
C40 N18 C22 124.0(6) . . ?
C28 N19 C37 122.7(6) . . ?
C28 N19 C18 112.2(6) . . ?
C37 N19 C18 123.9(6) . . ?
N7 C26 N11 114.2(6) . . ?
N7 C26 C9 103.8(6) . . ?
N11 C26 C9 104.1(6) . . ?
O7 C25 N9 125.9(7) . . ?
O7 C25 N7 125.6(7) . . ?
N9 C25 N7 108.5(6) . . ?
N16 C24 N10 114.0(6) . . ?
O2 C23 N14 125.9(8) . . ?
O2 C23 N4 124.8(8) . . ?
N14 C23 N4 109.3(6) . . ?
N2 C22 N18 111.6(6) . . ?
N2 C22 C1 112.8(6) . . ?
N18 C22 C1 112.1(6) . . ?
N2 C22 C17 102.2(5) . . ?
N18 C22 C17 102.5(5) . . ?
C1 C22 C17 114.9(6) . . ?
N14 C21 N7 114.4(6) . . ?
N16 C20 N24 114.2(6) . . ?
N16 C20 C18 103.0(5) . . ?
N24 C20 C18 103.1(5) . . ?
N8 C19 N1 112.7(5) . . ?
N8 C19 C8 111.8(6) . . ?
N1 C19 C8 112.1(6) . . ?
N8 C19 C27 102.2(6) . . ?
N1 C19 C27 102.1(5) . . ?
C8 C19 C27 115.2(6) . . ?
N6 C18 N19 114.9(6) . . ?
N6 C18 C20 104.1(6) . . ?
N19 C18 C20 103.6(5) . . ?
N13 C17 N10 112.3(5) . . ?
N13 C17 C3 112.9(6) . . ?
N10 C17 C3 111.3(6) . . ?
N13 C17 C22 101.7(5) . . ?
N10 C17 C22 102.1(6) . . ?
C3 C17 C22 115.8(6) . . ?
O8 C16 N17 126.5(7) . . ?
O8 C16 N3 124.5(7) . . ?
N17 C16 N3 109.0(6) . . ?
O6 C14 N10 125.5(7) . . ?
O6 C14 N2 126.4(7) . . ?
N10 C14 N2 108.1(6) . . ?
N3 C13 N6 113.4(6) . . ?
N1 C11 N9 113.7(6) . . ?
O4 C10 N20 126.7(8) . . ?
O4 C10 N5 123.9(8) . . ?
N20 C10 N5 109.4(6) . . ?
N15 C9 N9 113.8(6) . . ?
N15 C9 C26 103.6(6) . . ?
N9 C9 C26 102.9(6) . . ?
N3 C7 N20 113.5(6) . . ?
N3 C7 C15 111.1(6) . . ?
N20 C7 C15 111.4(6) . . ?
N3 C7 C34 102.1(6) . . ?
N20 C7 C34 102.5(6) . . ?
C15 C7 C34 115.9(6) . . ?
N2 C6 N12 115.5(6) . . ?
N21 C5 N11 114.6(6) . . ?
N23 C4 N4 112.4(6) . . ?
N23 C4 C43 114.1(6) . . ?
N4 C4 C43 111.4(6) . . ?
N23 C4 C38 102.9(6) . . ?
N4 C4 C38 102.9(6) . . ?
C43 C4 C38 112.3(7) . . ?
N4 C2 N5 114.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.147
####################################################################### 
# 
# 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_p_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1917960'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H78 Cd Cl5 Gd N24 O25'
_chemical_formula_weight         1790.20

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'
Cl Cl 0.1484 0.1585 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3443(15)
_cell_length_b                   15.4560(19)
_cell_length_c                   18.558(2)
_cell_angle_alpha                81.136(2)
_cell_angle_beta                 87.379(2)
_cell_angle_gamma                87.409(2)
_cell_volume                     3492.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2447
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1814
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_T_max  0.7496
_exptl_absorpt_process_details   'sadabs (brucker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            18162
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11988
_reflns_number_gt                10200
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0861P)²+6.9221P] 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         11988
_refine_ls_number_parameters     919
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.003
_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
Gd1 Gd 0.259876(17) 0.276589(15) 0.273325(13) 0.02284(8) Uani 1 1 d . A 1
Cd1 Cd 0.03503(4) 0.76161(3) 0.22399(2) 0.04168(12) Uani 1 1 d . B 1
Cl3 Cl -0.07751(14) 0.79819(11) 0.11558(9) 0.0536(4) Uani 1 1 d . B 1
Cl4 Cl -0.07118(15) 0.72862(15) 0.33846(11) 0.0703(5) Uani 1 1 d . B 1
Cl5 Cl 0.14659(17) 0.62740(11) 0.21725(10) 0.0620(5) Uani 1 1 d . B 1
Cl1 Cl 0.12981(17) 0.89362(12) 0.23276(11) 0.0691(5) Uani 1 1 d . B 1
Cl2 Cl -0.39526(16) 0.76664(12) 0.32919(14) 0.0760(6) Uani 1 1 d . C 1
N24 N 0.1440(3) 0.5934(3) -0.0234(2) 0.0270(9) Uani 1 1 d . D 1
N23 N 0.3178(3) 1.0018(3) -0.2071(2) 0.0310(10) Uani 1 1 d D D 1
N22 N 0.3602(3) 0.6999(3) -0.5053(2) 0.0255(9) Uani 1 1 d . D 1
N19 N 0.1606(3) 0.4893(3) -0.3427(2) 0.0305(10) Uani 1 1 d . D 1
N18 N 0.1193(3) 0.8799(3) -0.0920(3) 0.0334(11) Uani 1 1 d D D 1
N17 N 0.3618(3) 0.5566(3) -0.4637(2) 0.0266(9) Uani 1 1 d . D 1
N16 N 0.3151(3) 0.8990(3) -0.0944(2) 0.0324(10) Uani 1 1 d D D 1
N15 N 0.3524(3) 0.4381(3) -0.2254(2) 0.0314(10) Uani 1 1 d . D 1
N14 N 0.3552(3) 0.4624(3) -0.3465(2) 0.0262(9) Uani 1 1 d . D 1
N13 N 0.1507(3) 0.9625(3) -0.4511(2) 0.0289(10) Uani 1 1 d U D 1
N12 N 0.1559(3) 0.4595(3) -0.2214(2) 0.0304(10) Uani 1 1 d . D 1
N11 N 0.1640(3) 0.5781(3) -0.4612(2) 0.0285(10) Uani 1 1 d . D 1
N10 N 0.1304(3) 0.7512(3) -0.0206(2) 0.0300(10) Uani 1 1 d . D 1
N9 N 0.3250(3) 1.0172(3) -0.3279(2) 0.0297(10) Uani 1 1 d . D 1
N8 N 0.1262(3) 0.9700(3) -0.2112(2) 0.0315(10) Uani 1 1 d D D 1
N7 N 0.1479(3) 0.4942(3) -0.0982(2) 0.0302(10) Uani 1 1 d . D 1
N6 N 0.3457(3) 0.4856(3) -0.1062(2) 0.0298(10) Uani 1 1 d . D 1
N5 N 0.3456(3) 0.9745(3) -0.4481(2) 0.0269(9) Uani 1 1 d . D 1
C27 C 0.0988(4) 0.6646(3) 0.0132(3) 0.0296(12) Uani 1 1 d . D 1
H27A H 0.0203 0.6630 0.0144 0.036 Uiso 1 1 calc R D 1
H27B H 0.1214 0.6548 0.0633 0.036 Uiso 1 1 calc R D 1
C32 C 0.4134(4) 0.7824(3) -0.5276(3) 0.0282(11) Uani 1 1 d . D 1
H32A H 0.4862 0.7767 -0.5094 0.034 Uiso 1 1 calc R D 1
H32B H 0.4200 0.7934 -0.5805 0.034 Uiso 1 1 calc R D 1
N4 N 0.3580(3) 0.8566(3) -0.5025(2) 0.0247(9) Uani 1 1 d . D 1
N3 N 0.1653(3) 0.8641(3) -0.5264(2) 0.0253(9) Uani 1 1 d U D 1
C44 C 0.4000(4) 0.4756(3) -0.4205(3) 0.0275(11) Uani 1 1 d . D 1
H44A H 0.3815 0.4268 -0.4442 0.033 Uiso 1 1 calc R D 1
H44B H 0.4784 0.4756 -0.4192 0.033 Uiso 1 1 calc R D 1
N2 N 0.3252(3) 0.7567(3) -0.0472(2) 0.0310(10) Uani 1 1 d . D 1
C43 C 0.4136(4) 0.6331(3) -0.4617(3) 0.0252(11) Uani 1 1 d . D 1
C42 C 0.1054(4) 0.5059(3) -0.2807(3) 0.0302(12) Uani 1 1 d . D 1
O1 O 0.4822(3) 0.5826(3) -0.1265(2) 0.0431(10) Uani 1 1 d . D 1
O2 O 0.5128(3) 0.4797(3) -0.2882(2) 0.0368(9) Uani 1 1 d . D 1
O3 O 0.0105(3) 0.8708(2) -0.4530(2) 0.0351(9) Uani 1 1 d . D 1
O4 O 0.0031(3) 0.9102(3) -0.2768(3) 0.0472(11) Uani 1 1 d . D 1
O5 O 0.4946(3) 0.6376(2) -0.4286(2) 0.0394(10) Uani 1 1 d . D 1
O6 O -0.0070(3) 0.5820(2) -0.0896(2) 0.0347(9) Uani 1 1 d . D 1
O7 O 0.4889(3) 0.8757(2) -0.4231(2) 0.0353(9) Uani 1 1 d . D 1
O8 O 0.0130(3) 0.6712(2) -0.4626(2) 0.0373(9) Uani 1 1 d . D 1
O9 O -0.0207(3) 0.7868(3) -0.0893(2) 0.0370(9) Uani 1 1 d . D 1
O10 O 0.0266(3) 0.5547(3) -0.2776(3) 0.0467(11) Uani 1 1 d . D 1
O11 O 0.4802(3) 0.9735(3) -0.2663(2) 0.0390(9) Uani 1 1 d . D 1
O12 O 0.4610(3) 0.8148(3) -0.1283(2) 0.0465(11) Uani 1 1 d . D 1
O1W O 0.3987(4) 0.3803(3) 0.2493(3) 0.0576(13) Uani 1 1 d . A 1
O2W O 0.1817(3) 0.4197(3) 0.2802(3) 0.0646(15) Uani 1 1 d . A 1
O3W O 0.2458(4) 0.1674(4) 0.0648(3) 0.0750(16) Uani 1 1 d . E 1
O4W O 0.3281(5) 0.0226(4) 0.1865(4) 0.0841(18) Uani 1 1 d . F 1
O5W O 0.3222(3) 0.2898(2) 0.3916(2) 0.0345(9) Uani 1 1 d . A 1
O6W O 0.2030(3) 0.1343(3) 0.2604(3) 0.0466(11) Uani 1 1 d . A 1
O7W O 0.2439(6) 0.2728(4) 0.5325(3) 0.102(2) Uani 1 1 d . G 1
O8W O -0.4466(11) 0.8253(10) 0.0383(7) 0.102(4) Uani 0.50 1 d PU H 1
O9W O -0.3295(8) 0.7942(6) 0.1547(6) 0.060(3) Uani 0.50 1 d PU I 1
O10W O 0.1049(3) 0.2502(3) 0.3575(2) 0.0414(10) Uani 1 1 d U A 1
O11W O 0.4176(3) 0.1809(3) 0.2947(2) 0.0451(10) Uani 1 1 d . A 1
O12W O 0.1130(3) 0.3018(3) 0.1899(2) 0.0468(11) Uani 1 1 d . A 1
O13W O 0.3403(3) 0.2635(3) 0.1544(2) 0.0400(10) Uani 1 1 d . A 1
C41 C 0.2086(4) 1.0347(3) -0.2265(3) 0.0320(12) Uani 1 1 d . D 1
H41A H 0.1880 1.0877 -0.2053 0.038 Uiso 1 1 calc R D 1
C40 C 0.2152(4) 0.8878(3) -0.0499(3) 0.0305(12) Uani 1 1 d . D 1
C39 C 0.2504(4) 0.5488(3) -0.0117(3) 0.0277(11) Uani 1 1 d . D 1
N1 N 0.1290(3) 1.0059(3) -0.3314(3) 0.0319(10) Uani 1 1 d . D 1
C38 C 0.1062(4) 0.6549(3) -0.4833(3) 0.0278(11) Uani 1 1 d . D 1
C37 C 0.3837(4) 0.9951(3) -0.2675(3) 0.0287(12) Uani 1 1 d . D 1
C36 C 0.2488(4) 0.4077(3) -0.2431(3) 0.0278(11) Uani 1 1 d . D 1
H36A H 0.2413 0.3452 -0.2249 0.033 Uiso 1 1 calc R D 1
C35 C 0.2678(4) 0.9083(3) -0.5394(3) 0.0242(11) Uani 1 1 d . D 1
C34 C 0.0917(4) 1.0174(3) -0.4046(3) 0.0312(12) Uani 1 1 d . D 1
H34A H 0.0985 1.0783 -0.4262 0.037 Uiso 1 1 calc R D 1
H34B H 0.0154 1.0045 -0.4028 0.037 Uiso 1 1 calc R D 1
N21 N 0.1689(3) 0.7080(3) -0.5326(2) 0.0247(9) Uani 1 1 d . D 1
C31 C 0.4168(4) 0.4623(3) -0.2861(3) 0.0275(11) Uani 1 1 d . D 1
C30 C 0.3928(4) 0.4255(4) -0.1529(3) 0.0325(12) Uani 1 1 d . D 1
H30A H 0.4708 0.4316 -0.1565 0.039 Uiso 1 1 calc R D 1
H30B H 0.3791 0.3661 -0.1299 0.039 Uiso 1 1 calc R D 1
C29 C 0.2505(4) 0.4265(3) -0.3263(3) 0.0265(11) Uani 1 1 d . D 1
H29A H 0.2414 0.3731 -0.3474 0.032 Uiso 1 1 calc R D 1
C28 C 0.3530(4) 0.9802(4) -0.1333(3) 0.0359(13) Uani 1 1 d D D 1
H28A H 0.4317 0.9777 -0.1345 0.043 Uiso 1 1 calc R D 1
H28B H 0.3285 1.0270 -0.1065 0.043 Uiso 1 1 calc R D 1
N20 N 0.3395(3) 0.6002(3) -0.0466(2) 0.0314(10) Uani 1 1 d . D 1
C26 C 0.2751(4) 0.6678(3) -0.5468(3) 0.0250(11) Uani 1 1 d . D 1
C25 C 0.4050(4) 0.8990(3) -0.4541(3) 0.0232(10) Uani 1 1 d . D 1
C24 C 0.3760(4) 0.8222(4) -0.0932(3) 0.0330(12) Uani 1 1 d . D 1
C23 C 0.0686(4) 0.8039(3) -0.0696(3) 0.0278(11) Uani 1 1 d . D 1
C22 C 0.1314(4) 0.7943(3) -0.5636(3) 0.0279(11) Uani 1 1 d . D 1
H22A H 0.0528 0.7958 -0.5633 0.034 Uiso 1 1 calc R D 1
H22B H 0.1575 0.8056 -0.6142 0.034 Uiso 1 1 calc R D 1
C21 C 0.0862(4) 0.5599(3) -0.0730(3) 0.0281(11) Uani 1 1 d . D 1
C20 C 0.0787(4) 0.9578(3) -0.2738(3) 0.0325(12) Uani 1 1 d . D 1
C19 C 0.1139(4) 0.5078(4) -0.4131(3) 0.0324(12) Uani 1 1 d . D 1
H19A H 0.0373 0.5227 -0.4067 0.039 Uiso 1 1 calc R D 1
H19B H 0.1202 0.4553 -0.4360 0.039 Uiso 1 1 calc R D 1
C18 C 0.2955(5) 0.9359(4) -0.6201(3) 0.0417(14) Uani 1 1 d . D 1
H18A H 0.3076 0.8847 -0.6433 0.063 Uiso 1 1 calc R D 1
H18B H 0.3599 0.9692 -0.6256 0.063 Uiso 1 1 calc R D 1
H18C H 0.2364 0.9711 -0.6423 0.063 Uiso 1 1 calc R D 1
C17 C 0.2641(4) 0.5710(3) -0.5068(3) 0.0260(11) Uani 1 1 d . D 1
C16 C 0.1003(4) 0.8955(3) -0.4737(3) 0.0255(11) Uani 1 1 d . D 1
C15 C 0.2550(5) 0.5029(4) -0.5559(3) 0.0438(15) Uani 1 1 d . D 1
H15A H 0.2490 0.4462 -0.5267 0.066 Uiso 1 1 calc R D 1
H15B H 0.3183 0.5028 -0.5878 0.066 Uiso 1 1 calc R D 1
H15C H 0.1917 0.5161 -0.5843 0.066 Uiso 1 1 calc R D 1
C14 C 0.3756(4) 1.0338(3) -0.4002(3) 0.0288(12) Uani 1 1 d . D 1
H14A H 0.3561 1.0933 -0.4221 0.035 Uiso 1 1 calc R D 1
H14B H 0.4538 1.0297 -0.3960 0.035 Uiso 1 1 calc R D 1
C13 C 0.3821(4) 0.6751(4) -0.0218(3) 0.0366(13) Uani 1 1 d . D 1
H13A H 0.4577 0.6796 -0.0380 0.044 Uiso 1 1 calc R D 1
H13B H 0.3791 0.6657 0.0311 0.044 Uiso 1 1 calc R D 1
C11 C 0.2434(5) 1.0763(4) -0.5392(4) 0.0418(15) Uani 1 1 d . D 1
H11A H 0.2306 1.1198 -0.5077 0.063 Uiso 1 1 calc R D 1
H11B H 0.1847 1.0790 -0.5718 0.063 Uiso 1 1 calc R D 1
H11C H 0.3102 1.0873 -0.5670 0.063 Uiso 1 1 calc R D 1
C10 C 0.2444(5) 0.3804(4) -0.0164(4) 0.0488(16) Uani 1 1 d . D 1
H10A H 0.2397 0.3390 -0.0496 0.073 Uiso 1 1 calc R D 1
H10B H 0.1826 0.3760 0.0171 0.073 Uiso 1 1 calc R D 1
H10C H 0.3096 0.3681 0.0102 0.073 Uiso 1 1 calc R D 1
C9 C 0.2306(4) 0.7916(3) -0.0072(3) 0.0294(11) Uani 1 1 d . D 1
C7 C 0.2510(4) 0.9853(3) -0.4932(3) 0.0240(11) Uani 1 1 d U D 1
C6 C 0.0706(4) 0.9522(4) -0.1402(3) 0.0372(13) Uani 1 1 d D D 1
H6A H 0.0700 1.0045 -0.1172 0.045 Uiso 1 1 calc R D 1
H6B H -0.0042 0.9395 -0.1470 0.045 Uiso 1 1 calc R D 1
C5 C 0.3052(5) 0.6764(4) -0.6282(3) 0.0425(14) Uani 1 1 d . D 1
H5A H 0.3094 0.7373 -0.6483 0.064 Uiso 1 1 calc R D 1
H5B H 0.2509 0.6503 -0.6524 0.064 Uiso 1 1 calc R D 1
H5C H 0.3743 0.6471 -0.6350 0.064 Uiso 1 1 calc R D 1
C4 C 0.2466(4) 0.4725(3) -0.0590(3) 0.0283(11) Uani 1 1 d . D 1
C3 C 0.3965(4) 0.5589(4) -0.0971(3) 0.0306(12) Uani 1 1 d . D 1
C2 C 0.2169(4) 1.0535(3) -0.3102(3) 0.0290(12) Uani 1 1 d . D 1
H2A H 0.2093 1.1164 -0.3285 0.035 Uiso 1 1 calc R D 1
C1 C 0.2681(5) 0.5178(4) 0.0694(3) 0.0453(15) Uani 1 1 d . D 1
H1A H 0.2717 0.5678 0.0941 0.068 Uiso 1 1 calc R D 1
H1B H 0.3347 0.4835 0.0749 0.068 Uiso 1 1 calc R D 1
H1C H 0.2088 0.4829 0.0902 0.068 Uiso 1 1 calc R D 1
C12 C 0.1043(4) 0.4445(4) -0.1493(3) 0.0323(12) Uani 1 1 d . D 1
H12A H 0.0274 0.4593 -0.1533 0.039 Uiso 1 1 calc R D 1
H12B H 0.1119 0.3826 -0.1300 0.039 Uiso 1 1 calc R D 1
C46 C 0.2529(6) 0.7892(5) 0.0724(4) 0.0562(18) Uani 1 1 d . D 1
H46A H 0.2640 0.7294 0.0950 0.084 Uiso 1 1 calc R D 1
H46B H 0.1922 0.8155 0.0963 0.084 Uiso 1 1 calc R D 1
H46C H 0.3168 0.8209 0.0766 0.084 Uiso 1 1 calc R D 1
C45 C 0.1925(7) 0.9599(5) -0.0028(4) 0.063(2) Uani 1 1 d . D 1
H45A H 0.1817 1.0152 -0.0337 0.095 Uiso 1 1 calc R D 1
H45B H 0.2531 0.9628 0.0272 0.095 Uiso 1 1 calc R D 1
H45C H 0.1285 0.9472 0.0276 0.095 Uiso 1 1 calc R D 1
O14W O 0.6068(12) 0.3169(11) -0.1989(8) 0.117(5) Uani 0.50 1 d PU J 1
O15W O 0.4237(16) -0.1561(13) 0.2108(10) 0.142(6) Uani 0.50 1 d PU K 1


_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
Gd1 O1W 2.380(4) . ?
Gd1 O6W 2.388(4) . ?
Gd1 O2W 2.392(4) . ?
Gd1 O5W 2.399(4) . ?
Gd1 O11W 2.400(4) . ?
Gd1 O13W 2.411(4) . ?
Gd1 O12W 2.417(4) . ?
Gd1 O10W 2.423(4) . ?
Cd1 Cl1 2.4277(18) . ?
Cd1 Cl4 2.4422(19) . ?
Cd1 Cl5 2.4538(17) . ?
Cd1 Cl3 2.4762(17) . ?
N24 C21 1.366(7) . ?
N24 C27 1.458(6) . ?
N24 C39 1.465(6) . ?
N23 C37 1.369(7) . ?
N23 C28 1.441(7) . ?
N23 C41 1.460(6) . ?
N22 C43 1.373(6) . ?
N22 C32 1.454(6) . ?
N22 C26 1.478(6) . ?
N19 C42 1.363(7) . ?
N19 C19 1.436(7) . ?
N19 C29 1.452(6) . ?
N18 C23 1.356(7) . ?
N18 C6 1.447(6) . ?
N18 C40 1.468(7) . ?
N17 C43 1.376(6) . ?
N17 C44 1.451(6) . ?
N17 C17 1.466(6) . ?
N16 C24 1.373(7) . ?
N16 C28 1.434(7) . ?
N16 C40 1.456(6) . ?
N15 C31 1.361(7) . ?
N15 C30 1.439(7) . ?
N15 C36 1.452(7) . ?
N14 C31 1.382(7) . ?
N14 C29 1.440(6) . ?
N14 C44 1.444(6) . ?
N13 C16 1.360(7) . ?
N13 C34 1.452(6) . ?
N13 C7 1.460(6) . ?
N12 C42 1.377(7) . ?
N12 C36 1.445(6) . ?
N12 C12 1.446(7) . ?
N11 C38 1.373(6) . ?
N11 C19 1.439(7) . ?
N11 C17 1.475(6) . ?
N10 C23 1.360(7) . ?
N10 C27 1.450(7) . ?
N10 C9 1.458(7) . ?
N9 C37 1.353(7) . ?
N9 C14 1.446(7) . ?
N9 C2 1.467(6) . ?
N8 C20 1.366(7) . ?
N8 C41 1.447(7) . ?
N8 C6 1.451(6) . ?
N7 C21 1.369(6) . ?
N7 C12 1.445(7) . ?
N7 C4 1.448(6) . ?
N6 C3 1.355(7) . ?
N6 C30 1.451(7) . ?
N6 C4 1.475(6) . ?
N5 C25 1.365(6) . ?
N5 C14 1.443(6) . ?
N5 C7 1.457(6) . ?
C32 N4 1.438(6) . ?
N4 C25 1.355(6) . ?
N4 C35 1.472(6) . ?
N3 C16 1.369(7) . ?
N3 C22 1.454(6) . ?
N3 C35 1.458(6) . ?
N2 C24 1.375(7) . ?
N2 C13 1.440(7) . ?
N2 C9 1.482(6) . ?
C43 O5 1.208(6) . ?
C42 O10 1.208(6) . ?
O1 C3 1.212(6) . ?
O2 C31 1.225(6) . ?
O3 C16 1.215(6) . ?
O4 C20 1.223(6) . ?
O6 C21 1.224(6) . ?
O7 C25 1.222(6) . ?
O8 C38 1.224(6) . ?
O9 C23 1.229(6) . ?
O11 C37 1.222(6) . ?
O12 C24 1.220(6) . ?
C41 C2 1.536(8) . ?
C40 C45 1.527(8) . ?
C40 C9 1.581(7) . ?
C39 N20 1.454(6) . ?
C39 C1 1.530(8) . ?
C39 C4 1.578(8) . ?
N1 C20 1.348(7) . ?
N1 C34 1.436(7) . ?
N1 C2 1.441(7) . ?
C38 N21 1.369(6) . ?
C36 C29 1.527(7) . ?
C35 C18 1.519(7) . ?
C35 C7 1.573(7) . ?
N21 C22 1.433(6) . ?
N21 C26 1.455(6) . ?
N20 C3 1.366(7) . ?
N20 C13 1.439(7) . ?
C26 C5 1.526(7) . ?
C26 C17 1.573(7) . ?
C17 C15 1.506(7) . ?
C11 C7 1.531(7) . ?
C10 C4 1.518(7) . ?
C9 C46 1.509(8) . ?

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
O1W Gd1 O6W 146.80(15) . . ?
O1W Gd1 O2W 71.07(16) . . ?
O6W Gd1 O2W 138.97(14) . . ?
O1W Gd1 O5W 75.54(15) . . ?
O6W Gd1 O5W 115.10(15) . . ?
O2W Gd1 O5W 82.82(16) . . ?
O1W Gd1 O11W 79.86(17) . . ?
O6W Gd1 O11W 74.54(14) . . ?
O2W Gd1 O11W 145.62(15) . . ?
O5W Gd1 O11W 72.26(13) . . ?
O1W Gd1 O13W 72.87(14) . . ?
O6W Gd1 O13W 79.98(15) . . ?
O2W Gd1 O13W 112.76(18) . . ?
O5W Gd1 O13W 137.03(12) . . ?
O11W Gd1 O13W 74.12(13) . . ?
O1W Gd1 O12W 114.51(17) . . ?
O6W Gd1 O12W 74.58(15) . . ?
O2W Gd1 O12W 72.34(16) . . ?
O5W Gd1 O12W 147.10(13) . . ?
O11W Gd1 O12W 138.70(15) . . ?
O13W Gd1 O12W 74.07(14) . . ?
O1W Gd1 O10W 137.10(15) . . ?
O6W Gd1 O10W 74.71(14) . . ?
O2W Gd1 O10W 75.89(16) . . ?
O5W Gd1 O10W 73.86(13) . . ?
O11W Gd1 O10W 117.49(14) . . ?
O13W Gd1 O10W 147.21(14) . . ?
O12W Gd1 O10W 79.30(14) . . ?
Cl1 Cd1 Cl4 105.83(7) . . ?
Cl1 Cd1 Cl5 117.08(8) . . ?
Cl4 Cd1 Cl5 104.01(7) . . ?
Cl1 Cd1 Cl3 105.77(7) . . ?
Cl4 Cd1 Cl3 113.52(7) . . ?
Cl5 Cd1 Cl3 110.78(6) . . ?
C21 N24 C27 121.1(4) . . ?
C21 N24 C39 112.7(4) . . ?
C27 N24 C39 126.2(4) . . ?
C37 N23 C28 123.8(4) . . ?
C37 N23 C41 112.0(4) . . ?
C28 N23 C41 124.2(4) . . ?
C43 N22 C32 119.2(4) . . ?
C43 N22 C26 112.3(4) . . ?
C32 N22 C26 124.0(4) . . ?
C42 N19 C19 122.2(4) . . ?
C42 N19 C29 111.4(4) . . ?
C19 N19 C29 123.2(4) . . ?
C23 N18 C6 122.7(4) . . ?
C23 N18 C40 112.5(4) . . ?
C6 N18 C40 123.4(4) . . ?
C43 N17 C44 119.9(4) . . ?
C43 N17 C17 112.4(4) . . ?
C44 N17 C17 127.5(4) . . ?
C24 N16 C28 121.3(4) . . ?
C24 N16 C40 112.6(4) . . ?
C28 N16 C40 126.0(4) . . ?
C31 N15 C30 122.6(4) . . ?
C31 N15 C36 112.1(4) . . ?
C30 N15 C36 123.7(4) . . ?
C31 N14 C29 111.5(4) . . ?
C31 N14 C44 123.3(4) . . ?
C29 N14 C44 123.5(4) . . ?
C16 N13 C34 119.8(4) . . ?
C16 N13 C7 113.0(4) . . ?
C34 N13 C7 125.1(4) . . ?
C42 N12 C36 111.9(4) . . ?
C42 N12 C12 122.7(4) . . ?
C36 N12 C12 123.1(4) . . ?
C38 N11 C19 120.4(4) . . ?
C38 N11 C17 111.4(4) . . ?
C19 N11 C17 126.3(4) . . ?
C23 N10 C27 122.8(4) . . ?
C23 N10 C9 112.4(4) . . ?
C27 N10 C9 124.8(4) . . ?
C37 N9 C14 122.0(4) . . ?
C37 N9 C2 111.6(4) . . ?
C14 N9 C2 122.6(4) . . ?
C20 N8 C41 111.0(4) . . ?
C20 N8 C6 122.0(4) . . ?
C41 N8 C6 121.7(5) . . ?
C21 N7 C12 120.2(4) . . ?
C21 N7 C4 112.9(4) . . ?
C12 N7 C4 126.0(4) . . ?
C3 N6 C30 121.5(4) . . ?
C3 N6 C4 112.2(4) . . ?
C30 N6 C4 126.1(4) . . ?
C25 N5 C14 121.7(4) . . ?
C25 N5 C7 112.7(4) . . ?
C14 N5 C7 125.7(4) . . ?
N10 C27 N24 114.5(4) . . ?
N4 C32 N22 114.3(4) . . ?
C25 N4 C32 120.0(4) . . ?
C25 N4 C35 112.8(4) . . ?
C32 N4 C35 124.9(4) . . ?
C16 N3 C22 121.6(4) . . ?
C16 N3 C35 112.6(4) . . ?
C22 N3 C35 125.9(4) . . ?
N14 C44 N17 113.8(4) . . ?
C24 N2 C13 121.0(4) . . ?
C24 N2 C9 111.5(4) . . ?
C13 N2 C9 123.3(4) . . ?
O5 C43 N22 127.4(5) . . ?
O5 C43 N17 124.1(5) . . ?
N22 C43 N17 108.4(4) . . ?
O10 C42 N19 126.2(5) . . ?
O10 C42 N12 125.1(5) . . ?
N19 C42 N12 108.7(4) . . ?
N8 C41 N23 114.5(4) . . ?
N8 C41 C2 103.7(4) . . ?
N23 C41 C2 103.1(4) . . ?
N16 C40 N18 113.6(4) . . ?
N16 C40 C45 113.1(5) . . ?
N18 C40 C45 109.2(5) . . ?
N16 C40 C9 102.8(4) . . ?
N18 C40 C9 101.7(4) . . ?
C45 C40 C9 115.9(5) . . ?
N20 C39 N24 113.1(4) . . ?
N20 C39 C1 111.9(5) . . ?
N24 C39 C1 111.6(4) . . ?
N20 C39 C4 102.9(4) . . ?
N24 C39 C4 102.3(4) . . ?
C1 C39 C4 114.4(4) . . ?
C20 N1 C34 124.2(4) . . ?
C20 N1 C2 112.3(5) . . ?
C34 N1 C2 123.0(4) . . ?
O8 C38 N21 126.4(5) . . ?
O8 C38 N11 124.7(5) . . ?
N21 C38 N11 108.9(4) . . ?
O11 C37 N9 126.2(5) . . ?
O11 C37 N23 124.9(5) . . ?
N9 C37 N23 108.9(4) . . ?
N12 C36 N15 114.2(4) . . ?
N12 C36 C29 103.6(4) . . ?
N15 C36 C29 103.3(4) . . ?
N3 C35 N4 112.3(4) . . ?
N3 C35 C18 112.8(4) . . ?
N4 C35 C18 111.3(4) . . ?
N3 C35 C7 102.6(4) . . ?
N4 C35 C7 101.7(4) . . ?
C18 C35 C7 115.4(4) . . ?
N1 C34 N13 113.7(4) . . ?
C38 N21 C22 121.7(4) . . ?
C38 N21 C26 112.5(4) . . ?
C22 N21 C26 125.8(4) . . ?
O2 C31 N15 127.1(5) . . ?
O2 C31 N14 125.0(5) . . ?
N15 C31 N14 108.0(4) . . ?
N15 C30 N6 114.7(4) . . ?
N14 C29 N19 113.6(4) . . ?
N14 C29 C36 104.4(4) . . ?
N19 C29 C36 104.3(4) . . ?
N16 C28 N23 114.9(4) . . ?
C3 N20 C13 120.5(4) . . ?
C3 N20 C39 112.2(4) . . ?
C13 N20 C39 125.8(4) . . ?
N21 C26 N22 112.0(4) . . ?
N21 C26 C5 112.3(4) . . ?
N22 C26 C5 112.2(4) . . ?
N21 C26 C17 102.8(4) . . ?
N22 C26 C17 101.9(4) . . ?
C5 C26 C17 115.0(4) . . ?
O7 C25 N4 125.8(4) . . ?
O7 C25 N5 125.4(5) . . ?
N4 C25 N5 108.7(4) . . ?
O12 C24 N16 124.4(5) . . ?
O12 C24 N2 126.4(5) . . ?
N16 C24 N2 109.2(4) . . ?
O9 C23 N18 124.9(5) . . ?
O9 C23 N10 125.8(5) . . ?
N18 C23 N10 109.3(4) . . ?
N21 C22 N3 114.7(4) . . ?
O6 C21 N24 125.8(5) . . ?
O6 C21 N7 125.7(5) . . ?
N24 C21 N7 108.4(4) . . ?
O4 C20 N1 125.6(6) . . ?
O4 C20 N8 125.1(5) . . ?
N1 C20 N8 109.3(4) . . ?
N19 C19 N11 113.6(4) . . ?
N17 C17 N11 112.7(4) . . ?
N17 C17 C15 112.3(4) . . ?
N11 C17 C15 111.0(4) . . ?
N17 C17 C26 102.7(4) . . ?
N11 C17 C26 102.1(4) . . ?
C15 C17 C26 115.5(5) . . ?
O3 C16 N13 125.5(5) . . ?
O3 C16 N3 125.9(5) . . ?
N13 C16 N3 108.5(4) . . ?
N5 C14 N9 114.0(4) . . ?
N20 C13 N2 114.1(4) . . ?
N10 C9 N2 111.8(4) . . ?
N10 C9 C46 114.7(5) . . ?
N2 C9 C46 111.3(5) . . ?
N10 C9 C40 102.7(4) . . ?
N2 C9 C40 102.1(4) . . ?
C46 C9 C40 113.2(5) . . ?
N5 C7 N13 112.6(4) . . ?
N5 C7 C11 111.8(4) . . ?
N13 C7 C11 112.8(4) . . ?
N5 C7 C35 102.8(4) . . ?
N13 C7 C35 102.2(4) . . ?
C11 C7 C35 113.9(4) . . ?
N18 C6 N8 113.7(4) . . ?
N7 C4 N6 113.1(4) . . ?
N7 C4 C10 110.9(5) . . ?
N6 C4 C10 111.8(4) . . ?
N7 C4 C39 102.7(4) . . ?
N6 C4 C39 102.2(4) . . ?
C10 C4 C39 115.7(5) . . ?
O1 C3 N6 125.7(5) . . ?
O1 C3 N20 124.6(5) . . ?
N6 C3 N20 109.6(4) . . ?
N1 C2 N9 114.0(4) . . ?
N1 C2 C41 103.1(4) . . ?
N9 C2 C41 103.4(4) . . ?
N7 C12 N12 114.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.743
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_p_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1917959'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H220 Cd2 Cl16 Eu4 N48 O82'
_chemical_formula_weight         4662.96

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'
Cl Cl 0.1484 0.1585 '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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3462(15)
_cell_length_b                   17.3743(17)
_cell_length_c                   18.4992(18)
_cell_angle_alpha                112.4020(10)
_cell_angle_beta                 100.5680(10)
_cell_angle_gamma                98.2190(10)
_cell_volume                     4358.2(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_T_max  0.6777
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            35463
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16927
_reflns_number_gt                14537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1266P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16927
_refine_ls_number_parameters     991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Eu1 Eu 0.702630(15) 0.480819(15) 0.039695(13) 0.01720(9) Uani 1 1 d . . .
Eu2 Eu 0.294051(15) 0.153103(15) -0.513183(14) 0.01956(9) Uani 1 1 d . . .
Cd1 Cd 0.75816(2) 0.24221(2) 0.50064(2) 0.02318(11) Uani 1 1 d . . .
Cl4 Cl 0.86981(9) 0.20597(8) 0.42066(9) 0.0309(3) Uani 1 1 d . . .
Cl3 Cl 0.77577(8) 0.16857(8) 0.59189(8) 0.0272(3) Uani 1 1 d . . .
Cl2 Cl 0.80236(8) 0.39741(8) 0.57306(8) 0.0301(3) Uani 1 1 d . . .
Cl1 Cl 0.59636(8) 0.19609(9) 0.42633(9) 0.0353(3) Uani 1 1 d . . .
Cl6 Cl 0.32545(12) 0.23602(11) -0.34806(11) 0.0483(4) Uani 1 1 d . . .
Cl5 Cl 0.87331(11) 0.41063(15) -0.19330(10) 0.0623(6) Uani 1 1 d . . .
O12 O 0.5432(2) 0.5692(2) -0.1268(2) 0.0239(7) Uani 1 1 d . . .
O11 O 0.1643(2) 0.0929(2) -0.4783(2) 0.0236(7) Uani 1 1 d . . .
O10 O 0.4362(2) 0.2711(2) -0.1300(2) 0.0255(8) Uani 1 1 d . . .
O9 O 0.6307(2) 0.4181(2) -0.10297(18) 0.0204(7) Uani 1 1 d . . .
O8 O 0.1064(2) 0.2940(2) -0.4878(2) 0.0292(8) Uani 1 1 d . . .
O7 O 0.4546(2) 0.2208(2) -0.45960(19) 0.0216(7) Uani 1 1 d . . .
O6 O 0.2260(2) 0.4585(2) -0.4908(2) 0.0296(8) Uani 1 1 d . . .
O5 O 0.3529(2) 0.0544(2) -0.4690(2) 0.0210(7) Uani 1 1 d . . .
O4 O 0.4146(2) 0.4271(2) -0.4859(2) 0.0260(8) Uani 1 1 d . . .
O3 O 0.1540(2) 0.4415(2) -0.1327(2) 0.0256(7) Uani 1 1 d . . .
O2 O 0.2083(2) 0.2727(2) -0.1237(2) 0.0298(8) Uani 1 1 d . . .
O1 O 0.3065(2) 0.5721(2) -0.1424(2) 0.0224(7) Uani 1 1 d . . .
O1W O 0.1664(3) 0.1364(3) -0.6216(3) 0.0409(10) Uani 1 1 d . . .
O2W O 0.2823(3) 0.2948(3) -0.4992(3) 0.0381(9) Uani 1 1 d . . .
O3W O 0.3714(2) 0.1607(2) -0.6133(2) 0.0290(8) Uani 1 1 d . . .
O4W O 0.2581(3) 0.0052(2) -0.6177(2) 0.0326(8) Uani 1 1 d . . .
O5W O 0.5505(2) 0.4041(3) 0.0108(2) 0.0320(9) Uani 1 1 d . . .
O6W O 0.6715(3) 0.5945(2) 0.0062(2) 0.0297(8) Uani 1 1 d . . .
O7W O 0.7521(3) 0.3502(2) 0.0020(2) 0.0330(8) Uani 1 1 d . . .
O8W O 0.6497(3) 0.5797(3) 0.1456(2) 0.0371(9) Uani 1 1 d . . .
O10W O 0.8206(3) 0.4976(3) -0.0290(2) 0.0375(10) Uani 1 1 d . . .
O12W O 0.1057(8) 0.0296(9) -0.7814(7) 0.174(5) Uani 1 1 d . . .
O13W O 0.0392(4) 0.2246(4) -0.6638(3) 0.0565(13) Uani 1 1 d . . .
O14W O 0.4567(4) 0.0985(4) 0.1393(3) 0.0664(16) Uani 1 1 d . . .
O15W O 0.7246(4) 0.2225(3) 0.0751(3) 0.0541(13) Uani 1 1 d . . .
O16W O 0.9057(4) 0.5824(5) -0.2266(4) 0.085(2) Uani 1 1 d . . .
O17W O 0.7299(8) 1.0179(7) 0.0787(5) 0.175(6) Uani 1 1 d . . .
O18W O 0.6794(6) 0.5764(5) 0.3008(4) 0.094(2) Uani 1 1 d . . .
O19W O 0.8479(7) 0.2938(6) -0.1060(6) 0.124(3) Uani 1 1 d . . .
O20W O 0.1037(3) 0.3885(4) -0.6375(3) 0.0641(15) Uani 1 1 d . . .
O21W O 0.3085(5) 0.0981(5) -0.7782(4) 0.086(2) Uani 1 1 d . . .
O11W O 0.0697(9) 0.3231(7) 0.0150(7) 0.165(5) Uani 1 1 d . . .
O9W O 0.8257(6) 0.8088(8) -0.1747(8) 0.159(5) Uani 1 1 d . . .
C10 C 0.5224(3) 0.2535(3) -0.4004(3) 0.0168(9) Uani 1 1 d . . .
C42 C 0.5965(3) 0.2321(3) -0.1778(3) 0.0201(9) Uani 1 1 d . . .
H42A H 0.6398 0.1960 -0.1838 0.024 Uiso 1 1 calc R . .
H42B H 0.6039 0.2644 -0.1204 0.024 Uiso 1 1 calc R . .
C44 C 0.1039(3) 0.4134(3) -0.2025(3) 0.0187(9) Uani 1 1 d . . .
C43 C 0.6364(3) 0.2654(3) -0.2919(3) 0.0156(9) Uani 1 1 d . . .
H43A H 0.6906 0.2417 -0.2933 0.019 Uiso 1 1 calc R . .
C41 C 0.4349(3) 0.2001(3) -0.1810(3) 0.0207(10) Uani 1 1 d . . .
C40 C 0.1203(3) 0.5519(3) -0.2119(3) 0.0189(9) Uani 1 1 d . . .
H40A H 0.1388 0.5739 -0.1533 0.023 Uiso 1 1 calc R . .
H40B H 0.0702 0.5762 -0.2260 0.023 Uiso 1 1 calc R . .
C39 C 0.1439(3) 0.0991(3) -0.4143(3) 0.0212(10) Uani 1 1 d . . .
C38 C 0.4352(3) 0.6554(3) -0.1963(3) 0.0203(9) Uani 1 1 d . . .
H38A H 0.4456 0.6631 -0.1404 0.024 Uiso 1 1 calc R . .
H38B H 0.4529 0.7114 -0.1960 0.024 Uiso 1 1 calc R . .
C37 C 0.4824(3) 0.0899(3) -0.2751(3) 0.0205(9) Uani 1 1 d . . .
N1 N 0.2063(3) 0.1441(3) -0.2257(2) 0.0210(8) Uani 1 1 d . . .
N2 N 0.3278(3) 0.0369(3) -0.3567(2) 0.0211(8) Uani 1 1 d . . .
N3 N 0.0892(3) 0.2037(3) -0.2372(2) 0.0203(8) Uani 1 1 d . . .
N4 N 0.4694(3) 0.0858(2) -0.3578(2) 0.0185(8) Uani 1 1 d . . .
N5 N 0.0886(3) 0.4607(3) -0.2452(2) 0.0223(8) Uani 1 1 d . . .
N6 N 0.3043(3) 0.5843(3) -0.3793(2) 0.0228(9) Uani 1 1 d . . .
N7 N 0.5366(3) 0.4644(3) -0.3756(2) 0.0187(8) Uani 1 1 d . . .
N8 N 0.0856(3) 0.1444(3) -0.3826(2) 0.0219(8) Uani 1 1 d . . .
N9 N 0.3636(3) 0.1307(3) -0.2140(2) 0.0196(8) Uani 1 1 d . . .
N10 N 0.6122(2) 0.5429(3) -0.2314(2) 0.0169(8) Uani 1 1 d . . .
N11 N 0.4935(3) 0.6025(3) -0.2341(2) 0.0191(8) Uani 1 1 d . . .
N12 N 0.1955(3) 0.5798(3) -0.2395(2) 0.0210(8) Uani 1 1 d . . .
N13 N 0.5717(2) 0.3354(2) -0.3678(2) 0.0177(8) Uani 1 1 d . . .
N14 N 0.1632(3) 0.5247(3) -0.3864(3) 0.0269(9) Uani 1 1 d . . .
N15 N 0.1722(3) 0.0561(3) -0.3694(2) 0.0212(8) Uani 1 1 d . . .
N16 N 0.0448(3) 0.2709(3) -0.3903(2) 0.0224(8) Uani 1 1 d . . .
N17 N 0.6494(3) 0.4141(2) -0.2254(2) 0.0170(8) Uani 1 1 d . . .
N18 N 0.5047(3) 0.1781(2) -0.2139(2) 0.0196(8) Uani 1 1 d . . .
N19 N 0.0551(2) 0.3312(2) -0.2473(2) 0.0179(8) Uani 1 1 d . . .
N20 N 0.5606(3) 0.2106(2) -0.3586(2) 0.0191(8) Uani 1 1 d . . .
N21 N 0.4571(3) 0.5607(3) -0.3796(2) 0.0196(8) Uani 1 1 d . . .
N22 N 0.6177(3) 0.2916(2) -0.2136(2) 0.0181(8) Uani 1 1 d . . .
N23 N 0.3399(3) 0.6218(3) -0.2348(2) 0.0197(8) Uani 1 1 d . . .
N24 N 0.0625(3) 0.4004(3) -0.3910(3) 0.0255(9) Uani 1 1 d . . .
C36 C 0.2829(3) 0.5897(3) -0.2012(3) 0.0178(9) Uani 1 1 d . . .
C35 C 0.6793(3) 0.5044(3) -0.2006(3) 0.0169(9) Uani 1 1 d . . .
H35A H 0.7336 0.5150 -0.2185 0.020 Uiso 1 1 calc R . .
H35B H 0.6961 0.5325 -0.1419 0.020 Uiso 1 1 calc R . .
C34 C 0.0053(3) 0.3182(3) -0.3269(3) 0.0203(9) Uani 1 1 d . . .
H34A H -0.0599 0.2935 -0.3384 0.024 Uiso 1 1 calc R . .
C33 C 0.4638(3) 0.4786(3) -0.4207(3) 0.0205(10) Uani 1 1 d . . .
C32 C 0.0395(3) 0.2688(3) -0.2136(3) 0.0211(10) Uani 1 1 d . . .
H32A H 0.0565 0.2984 -0.1550 0.025 Uiso 1 1 calc R . .
H32B H -0.0251 0.2418 -0.2308 0.025 Uiso 1 1 calc R . .
C31 C 0.6313(3) 0.3776(3) -0.1736(3) 0.0165(9) Uani 1 1 d . . .
C30 C 0.6510(3) 0.3506(3) -0.3026(3) 0.0166(9) Uani 1 1 d . . .
H30A H 0.7084 0.3629 -0.3164 0.020 Uiso 1 1 calc R . .
C29 C 0.5489(3) 0.5711(3) -0.1911(3) 0.0182(9) Uani 1 1 d . . .
C28 C 0.0241(3) 0.4104(3) -0.3241(3) 0.0201(9) Uani 1 1 d . . .
H28A H -0.0317 0.4314 -0.3291 0.024 Uiso 1 1 calc R . .
C27 C -0.0339(3) 0.0796(4) -0.3351(3) 0.0288(11) Uani 1 1 d . . .
H27A H -0.0737 0.1150 -0.3435 0.043 Uiso 1 1 calc R . .
H27B H -0.0445 0.0650 -0.2919 0.043 Uiso 1 1 calc R . .
H27C H -0.0457 0.0283 -0.3838 0.043 Uiso 1 1 calc R . .
C26 C 0.0751(3) 0.3193(3) -0.4299(3) 0.0230(10) Uani 1 1 d . . .
C25 C 0.5946(3) 0.5449(3) -0.3107(3) 0.0167(9) Uani 1 1 d . . .
C24 C 0.3809(3) 0.0560(3) -0.2739(3) 0.0209(10) Uani 1 1 d . . .
C23 C 0.1389(3) 0.0779(3) -0.2975(3) 0.0206(9) Uani 1 1 d . . .
C22 C 0.0278(3) 0.1792(3) -0.4273(3) 0.0228(10) Uani 1 1 d . . .
H22A H 0.0368 0.1611 -0.4813 0.027 Uiso 1 1 calc R . .
H22B H -0.0354 0.1554 -0.4326 0.027 Uiso 1 1 calc R . .
C21 C 0.5689(3) 0.3882(3) -0.4126(3) 0.0188(9) Uani 1 1 d . . .
H21A H 0.6297 0.4050 -0.4177 0.023 Uiso 1 1 calc R . .
H21B H 0.5295 0.3542 -0.4667 0.023 Uiso 1 1 calc R . .
C20 C 0.2856(3) 0.1301(3) -0.1798(3) 0.0244(10) Uani 1 1 d . . .
H20A H 0.3032 0.1744 -0.1249 0.029 Uiso 1 1 calc R . .
H20B H 0.2688 0.0755 -0.1772 0.029 Uiso 1 1 calc R . .
C19 C 0.2326(3) -0.0017(3) -0.3919(3) 0.0221(10) Uani 1 1 d . . .
H19A H 0.2167 -0.0481 -0.3762 0.026 Uiso 1 1 calc R . .
H19B H 0.2216 -0.0265 -0.4503 0.026 Uiso 1 1 calc R . .
C18 C 0.5393(3) 0.1186(3) -0.3879(3) 0.0215(10) Uani 1 1 d . . .
H18A H 0.5198 0.0934 -0.4466 0.026 Uiso 1 1 calc R . .
H18B H 0.5943 0.1009 -0.3724 0.026 Uiso 1 1 calc R . .
C17 C 0.5693(3) 0.6966(3) -0.2898(3) 0.0253(10) Uani 1 1 d . . .
H17A H 0.5238 0.7296 -0.2851 0.038 Uiso 1 1 calc R . .
H17B H 0.5930 0.6947 -0.3348 0.038 Uiso 1 1 calc R . .
H17C H 0.6179 0.7226 -0.2410 0.038 Uiso 1 1 calc R . .
C16 C 0.5262(3) 0.6051(3) -0.3034(3) 0.0185(9) Uani 1 1 d . . .
C15 C 0.1720(3) 0.2127(3) -0.1897(3) 0.0205(9) Uani 1 1 d . . .
C14 C 0.6815(3) 0.5734(3) -0.3310(3) 0.0207(9) Uani 1 1 d . . .
H14A H 0.7181 0.5324 -0.3348 0.031 Uiso 1 1 calc R . .
H14B H 0.7149 0.6283 -0.2893 0.031 Uiso 1 1 calc R . .
H14C H 0.6663 0.5777 -0.3818 0.031 Uiso 1 1 calc R . .
C13 C 0.1029(4) -0.0013(3) -0.2846(3) 0.0279(11) Uani 1 1 d . . .
H13A H 0.1519 -0.0279 -0.2753 0.042 Uiso 1 1 calc R . .
H13B H 0.0563 -0.0411 -0.3318 0.042 Uiso 1 1 calc R . .
H13C H 0.0779 0.0153 -0.2385 0.042 Uiso 1 1 calc R . .
C12 C 0.1889(3) 0.6016(3) -0.3095(3) 0.0213(10) Uani 1 1 d . . .
C11 C 0.2914(3) 0.6384(3) -0.3020(3) 0.0223(10) Uani 1 1 d . . .
C9 C 0.2305(3) 0.5162(3) -0.4248(3) 0.0244(10) Uani 1 1 d . . .
C8 C 0.0650(3) 0.1281(3) -0.3130(3) 0.0196(9) Uani 1 1 d . . .
C7 C 0.1239(4) 0.6596(4) -0.3089(4) 0.0340(13) Uani 1 1 d . . .
H7A H 0.0639 0.6302 -0.3134 0.051 Uiso 1 1 calc R . .
H7B H 0.1227 0.6749 -0.3537 0.051 Uiso 1 1 calc R . .
H7C H 0.1441 0.7105 -0.2591 0.051 Uiso 1 1 calc R . .
C6 C 0.5489(4) 0.0384(4) -0.2602(4) 0.0307(12) Uani 1 1 d . . .
H6A H 0.6077 0.0630 -0.2628 0.046 Uiso 1 1 calc R . .
H6B H 0.5281 -0.0195 -0.3007 0.046 Uiso 1 1 calc R . .
H6C H 0.5532 0.0389 -0.2076 0.046 Uiso 1 1 calc R . .
C5 C 0.3808(3) 0.0599(3) -0.3994(3) 0.0194(9) Uani 1 1 d . . .
C4 C 0.3834(3) 0.5939(3) -0.4090(3) 0.0215(10) Uani 1 1 d . . .
H4A H 0.4064 0.6543 -0.3943 0.026 Uiso 1 1 calc R . .
H4B H 0.3650 0.5651 -0.4677 0.026 Uiso 1 1 calc R . .
C3 C 0.3640(4) -0.0223(3) -0.2565(4) 0.0306(12) Uani 1 1 d . . .
H3A H 0.3013 -0.0367 -0.2563 0.046 Uiso 1 1 calc R . .
H3B H 0.4025 -0.0105 -0.2045 0.046 Uiso 1 1 calc R . .
H3C H 0.3775 -0.0694 -0.2975 0.046 Uiso 1 1 calc R . .
C2 C 0.0760(3) 0.4650(3) -0.4225(3) 0.0254(11) Uani 1 1 d . . .
H2A H 0.0687 0.4364 -0.4804 0.030 Uiso 1 1 calc R . .
H2B H 0.0288 0.4967 -0.4143 0.030 Uiso 1 1 calc R . .
C1 C 0.3144(4) 0.7326(3) -0.2836(4) 0.0298(12) Uani 1 1 d . . .
H1A H 0.3779 0.7504 -0.2800 0.045 Uiso 1 1 calc R . .
H1B H 0.3020 0.7650 -0.2332 0.045 Uiso 1 1 calc R . .
H1C H 0.2781 0.7421 -0.3262 0.045 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
Eu1 O6W 2.369(3) . ?
Eu1 O3 2.369(3) 2_665 ?
Eu1 O5W 2.371(4) . ?
Eu1 O7W 2.387(4) . ?
Eu1 O9 2.401(3) . ?
Eu1 O1 2.421(3) 2_665 ?
Eu1 O8W 2.422(4) . ?
Eu1 O10W 2.441(4) . ?
Eu2 O5 2.380(3) . ?
Eu2 O3W 2.409(3) . ?
Eu2 O2W 2.412(4) . ?
Eu2 O7 2.413(3) . ?
Eu2 O11 2.422(3) . ?
Eu2 O1W 2.429(4) . ?
Eu2 O4W 2.462(4) . ?
Eu2 Cl6 2.7469(18) . ?
Cd1 Cl2 2.4323(13) . ?
Cd1 Cl1 2.4569(13) . ?
Cd1 Cl4 2.4596(13) . ?
Cd1 Cl3 2.4772(13) . ?
O12 C29 1.222(6) . ?
O11 C39 1.249(6) . ?
O10 C41 1.230(6) . ?
O9 C31 1.229(6) . ?
O8 C26 1.208(6) . ?
O7 C10 1.243(5) . ?
O6 C9 1.231(6) . ?
O5 C5 1.243(6) . ?
O4 C33 1.214(6) . ?
O3 C44 1.243(6) . ?
O3 Eu1 2.369(3) 2_665 ?
O2 C15 1.226(6) . ?
O1 C36 1.246(5) . ?
O1 Eu1 2.421(3) 2_665 ?
C10 N13 1.354(6) . ?
C10 N20 1.376(6) . ?
C42 N18 1.453(6) . ?
C42 N22 1.453(6) . ?
C44 N5 1.354(6) . ?
C44 N19 1.361(6) . ?
C43 N20 1.429(6) . ?
C43 N22 1.441(6) . ?
C43 C30 1.557(6) . ?
C41 N9 1.356(6) . ?
C41 N18 1.357(6) . ?
C40 N5 1.433(6) . ?
C40 N12 1.440(6) . ?
C39 N8 1.343(6) . ?
C39 N15 1.367(6) . ?
C38 N23 1.430(6) . ?
C38 N11 1.453(6) . ?
C37 N18 1.460(6) . ?
C37 N4 1.479(6) . ?
C37 C6 1.504(7) . ?
C37 C24 1.592(6) . ?
N1 C15 1.357(6) . ?
N1 C20 1.458(6) . ?
N1 C23 1.466(6) . ?
N2 C5 1.353(6) . ?
N2 C19 1.430(6) . ?
N2 C24 1.483(6) . ?
N3 C15 1.356(6) . ?
N3 C32 1.429(6) . ?
N3 C8 1.447(6) . ?
N4 C5 1.349(6) . ?
N4 C18 1.441(6) . ?
N5 C28 1.458(6) . ?
N6 C9 1.378(6) . ?
N6 C4 1.435(6) . ?
N6 C11 1.450(7) . ?
N7 C33 1.377(6) . ?
N7 C21 1.445(6) . ?
N7 C25 1.470(6) . ?
N8 C22 1.450(6) . ?
N8 C8 1.495(6) . ?
N9 C24 1.447(6) . ?
N9 C20 1.454(6) . ?
N10 C29 1.364(6) . ?
N10 C35 1.452(5) . ?
N10 C25 1.455(6) . ?
N11 C29 1.365(6) . ?
N11 C16 1.475(6) . ?
N12 C36 1.350(6) . ?
N12 C12 1.471(6) . ?
N13 C21 1.451(6) . ?
N13 C30 1.461(5) . ?
N14 C9 1.351(7) . ?
N14 C2 1.435(6) . ?
N14 C12 1.470(7) . ?
N15 C23 1.447(6) . ?
N15 C19 1.460(6) . ?
N16 C26 1.394(6) . ?
N16 C22 1.435(6) . ?
N16 C34 1.444(6) . ?
N17 C31 1.381(6) . ?
N17 C35 1.432(6) . ?
N17 C30 1.441(6) . ?
N19 C34 1.445(6) . ?
N19 C32 1.455(6) . ?
N20 C18 1.442(6) . ?
N21 C33 1.368(7) . ?
N21 C16 1.447(6) . ?
N21 C4 1.452(6) . ?
N22 C31 1.355(6) . ?
N23 C36 1.335(6) . ?
N23 C11 1.476(5) . ?
N24 C26 1.379(7) . ?
N24 C28 1.428(6) . ?
N24 C2 1.457(6) . ?
C34 C28 1.567(6) . ?
C27 C8 1.525(6) . ?
C25 C14 1.517(6) . ?
C25 C16 1.573(6) . ?
C24 C3 1.511(7) . ?
C23 C13 1.529(7) . ?
C23 C8 1.577(6) . ?
C17 C16 1.535(6) . ?
C12 C7 1.515(7) . ?
C12 C11 1.570(6) . ?
C11 C1 1.511(7) . ?

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
O6W Eu1 O3 95.67(12) . 2_665 ?
O6W Eu1 O5W 98.61(14) . . ?
O3 Eu1 O5W 150.39(12) 2_665 . ?
O6W Eu1 O7W 147.56(13) . . ?
O3 Eu1 O7W 91.40(13) 2_665 . ?
O5W Eu1 O7W 90.29(14) . . ?
O6W Eu1 O9 73.45(12) . . ?
O3 Eu1 O9 140.63(11) 2_665 . ?
O5W Eu1 O9 68.72(11) . . ?
O7W Eu1 O9 81.06(12) . . ?
O6W Eu1 O1 140.81(13) . 2_665 ?
O3 Eu1 O1 80.59(11) 2_665 2_665 ?
O5W Eu1 O1 71.95(12) . 2_665 ?
O7W Eu1 O1 71.58(12) . 2_665 ?
O9 Eu1 O1 131.36(11) . 2_665 ?
O6W Eu1 O8W 70.40(13) . . ?
O3 Eu1 O8W 81.47(14) 2_665 . ?
O5W Eu1 O8W 79.14(14) . . ?
O7W Eu1 O8W 142.04(13) . . ?
O9 Eu1 O8W 126.47(13) . . ?
O1 Eu1 O8W 70.47(12) 2_665 . ?
O6W Eu1 O10W 78.75(15) . . ?
O3 Eu1 O10W 68.14(12) 2_665 . ?
O5W Eu1 O10W 140.21(13) . . ?
O7W Eu1 O10W 74.65(15) . . ?
O9 Eu1 O10W 72.61(12) . . ?
O1 Eu1 O10W 132.77(13) 2_665 . ?
O8W Eu1 O10W 133.88(14) . . ?
O5 Eu2 O3W 105.31(12) . . ?
O5 Eu2 O2W 153.76(13) . . ?
O3W Eu2 O2W 81.86(14) . . ?
O5 Eu2 O7 77.76(11) . . ?
O3W Eu2 O7 65.62(11) . . ?
O2W Eu2 O7 82.68(13) . . ?
O5 Eu2 O11 78.92(11) . . ?
O3W Eu2 O11 150.34(12) . . ?
O2W Eu2 O11 107.54(13) . . ?
O7 Eu2 O11 142.17(11) . . ?
O5 Eu2 O1W 133.06(13) . . ?
O3W Eu2 O1W 79.13(14) . . ?
O2W Eu2 O1W 72.75(15) . . ?
O7 Eu2 O1W 139.46(13) . . ?
O11 Eu2 O1W 77.17(13) . . ?
O5 Eu2 O4W 65.10(12) . . ?
O3W Eu2 O4W 74.85(13) . . ?
O2W Eu2 O4W 140.30(14) . . ?
O7 Eu2 O4W 114.77(12) . . ?
O11 Eu2 O4W 80.90(12) . . ?
O1W Eu2 O4W 71.60(14) . . ?
O5 Eu2 Cl6 77.99(9) . . ?
O3W Eu2 Cl6 136.32(9) . . ?
O2W Eu2 Cl6 79.67(11) . . ?
O7 Eu2 Cl6 72.98(9) . . ?
O11 Eu2 Cl6 73.31(9) . . ?
O1W Eu2 Cl6 130.73(12) . . ?
O4W Eu2 Cl6 138.30(10) . . ?
Cl2 Cd1 Cl1 110.05(5) . . ?
Cl2 Cd1 Cl4 104.64(5) . . ?
Cl1 Cd1 Cl4 117.25(5) . . ?
Cl2 Cd1 Cl3 112.89(5) . . ?
Cl1 Cd1 Cl3 106.29(5) . . ?
Cl4 Cd1 Cl3 105.85(4) . . ?
C39 O11 Eu2 136.0(3) . . ?
C31 O9 Eu1 151.3(3) . . ?
C10 O7 Eu2 148.4(3) . . ?
C5 O5 Eu2 130.0(3) . . ?
C44 O3 Eu1 148.9(3) . 2_665 ?
C36 O1 Eu1 160.7(3) . 2_665 ?
O7 C10 N13 126.1(4) . . ?
O7 C10 N20 124.8(4) . . ?
N13 C10 N20 109.1(4) . . ?
N18 C42 N22 113.5(4) . . ?
O3 C44 N5 124.9(4) . . ?
O3 C44 N19 125.5(4) . . ?
N5 C44 N19 109.6(4) . . ?
N20 C43 N22 114.9(4) . . ?
N20 C43 C30 103.4(3) . . ?
N22 C43 C30 102.4(3) . . ?
O10 C41 N9 125.8(4) . . ?
O10 C41 N18 125.6(4) . . ?
N9 C41 N18 108.6(4) . . ?
N5 C40 N12 113.7(4) . . ?
O11 C39 N8 124.8(5) . . ?
O11 C39 N15 125.2(5) . . ?
N8 C39 N15 109.9(4) . . ?
N23 C38 N11 114.7(4) . . ?
N18 C37 N4 111.8(4) . . ?
N18 C37 C6 114.0(4) . . ?
N4 C37 C6 110.9(4) . . ?
N18 C37 C24 101.8(4) . . ?
N4 C37 C24 102.1(4) . . ?
C6 C37 C24 115.3(4) . . ?
C15 N1 C20 119.7(4) . . ?
C15 N1 C23 111.5(4) . . ?
C20 N1 C23 125.3(4) . . ?
C5 N2 C19 121.0(4) . . ?
C5 N2 C24 111.8(4) . . ?
C19 N2 C24 127.2(4) . . ?
C15 N3 C32 120.4(4) . . ?
C15 N3 C8 112.5(4) . . ?
C32 N3 C8 126.8(4) . . ?
C5 N4 C18 121.8(4) . . ?
C5 N4 C37 112.4(4) . . ?
C18 N4 C37 125.0(4) . . ?
C44 N5 C40 123.8(4) . . ?
C44 N5 C28 112.1(4) . . ?
C40 N5 C28 123.4(4) . . ?
C9 N6 C4 120.3(4) . . ?
C9 N6 C11 112.4(4) . . ?
C4 N6 C11 127.3(4) . . ?
C33 N7 C21 118.7(4) . . ?
C33 N7 C25 111.6(4) . . ?
C21 N7 C25 124.0(4) . . ?
C39 N8 C22 122.1(4) . . ?
C39 N8 C8 111.5(4) . . ?
C22 N8 C8 123.2(4) . . ?
C41 N9 C24 113.8(4) . . ?
C41 N9 C20 120.8(4) . . ?
C24 N9 C20 124.5(4) . . ?
C29 N10 C35 121.1(4) . . ?
C29 N10 C25 112.2(3) . . ?
C35 N10 C25 126.0(4) . . ?
C29 N11 C38 120.3(4) . . ?
C29 N11 C16 111.5(4) . . ?
C38 N11 C16 124.1(4) . . ?
C36 N12 C40 121.9(4) . . ?
C36 N12 C12 111.9(4) . . ?
C40 N12 C12 126.2(4) . . ?
C10 N13 C21 122.0(4) . . ?
C10 N13 C30 111.7(4) . . ?
C21 N13 C30 121.7(4) . . ?
C9 N14 C2 120.9(5) . . ?
C9 N14 C12 112.7(4) . . ?
C2 N14 C12 126.3(4) . . ?
C39 N15 C23 112.4(4) . . ?
C39 N15 C19 122.1(4) . . ?
C23 N15 C19 125.5(4) . . ?
C26 N16 C22 120.8(4) . . ?
C26 N16 C34 112.2(4) . . ?
C22 N16 C34 123.8(4) . . ?
C31 N17 C35 123.8(4) . . ?
C31 N17 C30 111.7(4) . . ?
C35 N17 C30 123.6(4) . . ?
C41 N18 C42 121.1(4) . . ?
C41 N18 C37 113.4(4) . . ?
C42 N18 C37 124.2(4) . . ?
C44 N19 C34 112.2(4) . . ?
C44 N19 C32 123.5(4) . . ?
C34 N19 C32 123.1(4) . . ?
C10 N20 C43 112.2(4) . . ?
C10 N20 C18 123.7(4) . . ?
C43 N20 C18 123.0(4) . . ?
C33 N21 C16 112.2(4) . . ?
C33 N21 C4 121.6(4) . . ?
C16 N21 C4 126.0(4) . . ?
C31 N22 C43 113.2(4) . . ?
C31 N22 C42 123.6(4) . . ?
C43 N22 C42 122.9(4) . . ?
C36 N23 C38 122.0(4) . . ?
C36 N23 C11 112.5(4) . . ?
C38 N23 C11 123.8(4) . . ?
C26 N24 C28 113.4(4) . . ?
C26 N24 C2 122.2(4) . . ?
C28 N24 C2 123.9(4) . . ?
O1 C36 N23 125.2(4) . . ?
O1 C36 N12 124.3(4) . . ?
N23 C36 N12 110.4(4) . . ?
N17 C35 N10 114.5(4) . . ?
N16 C34 N19 113.1(4) . . ?
N16 C34 C28 103.2(4) . . ?
N19 C34 C28 103.1(4) . . ?
O4 C33 N21 126.0(4) . . ?
O4 C33 N7 125.9(5) . . ?
N21 C33 N7 108.1(4) . . ?
N3 C32 N19 113.6(4) . . ?
O9 C31 N22 127.1(4) . . ?
O9 C31 N17 124.6(4) . . ?
N22 C31 N17 108.3(4) . . ?
N17 C30 N13 113.3(4) . . ?
N17 C30 C43 103.8(3) . . ?
N13 C30 C43 102.9(3) . . ?
O12 C29 N10 125.5(4) . . ?
O12 C29 N11 125.6(4) . . ?
N10 C29 N11 108.9(4) . . ?
N24 C28 N5 114.0(4) . . ?
N24 C28 C34 103.4(4) . . ?
N5 C28 C34 102.7(4) . . ?
O8 C26 N24 126.8(5) . . ?
O8 C26 N16 125.9(5) . . ?
N24 C26 N16 107.3(4) . . ?
N10 C25 N7 113.1(4) . . ?
N10 C25 C14 112.5(4) . . ?
N7 C25 C14 112.1(4) . . ?
N10 C25 C16 102.0(3) . . ?
N7 C25 C16 100.6(3) . . ?
C14 C25 C16 115.7(4) . . ?
N9 C24 N2 111.4(4) . . ?
N9 C24 C3 113.2(4) . . ?
N2 C24 C3 110.4(4) . . ?
N9 C24 C37 102.4(4) . . ?
N2 C24 C37 102.5(4) . . ?
C3 C24 C37 116.3(4) . . ?
N15 C23 N1 112.1(4) . . ?
N15 C23 C13 112.0(4) . . ?
N1 C23 C13 112.7(4) . . ?
N15 C23 C8 102.7(4) . . ?
N1 C23 C8 101.9(4) . . ?
C13 C23 C8 114.7(4) . . ?
N16 C22 N8 113.9(4) . . ?
N7 C21 N13 114.0(4) . . ?
N9 C20 N1 113.6(4) . . ?
N2 C19 N15 115.2(4) . . ?
N4 C18 N20 113.7(4) . . ?
N21 C16 N11 112.9(4) . . ?
N21 C16 C17 111.7(4) . . ?
N11 C16 C17 112.6(4) . . ?
N21 C16 C25 103.1(4) . . ?
N11 C16 C25 101.6(3) . . ?
C17 C16 C25 114.3(4) . . ?
O2 C15 N3 124.7(5) . . ?
O2 C15 N1 125.9(4) . . ?
N3 C15 N1 109.4(4) . . ?
N14 C12 N12 111.9(4) . . ?
N14 C12 C7 111.3(4) . . ?
N12 C12 C7 110.9(4) . . ?
N14 C12 C11 102.5(4) . . ?
N12 C12 C11 102.5(3) . . ?
C7 C12 C11 117.3(4) . . ?
N6 C11 N23 112.3(4) . . ?
N6 C11 C1 113.1(4) . . ?
N23 C11 C1 111.3(4) . . ?
N6 C11 C12 103.0(4) . . ?
N23 C11 C12 102.2(3) . . ?
C1 C11 C12 114.3(4) . . ?
O6 C9 N14 125.8(5) . . ?
O6 C9 N6 125.4(5) . . ?
N14 C9 N6 108.8(4) . . ?
N3 C8 N8 114.3(4) . . ?
N3 C8 C27 112.4(4) . . ?
N8 C8 C27 110.4(4) . . ?
N3 C8 C23 102.1(4) . . ?
N8 C8 C23 101.5(4) . . ?
C27 C8 C23 115.5(4) . . ?
O5 C5 N4 124.1(4) . . ?
O5 C5 N2 125.0(4) . . ?
N4 C5 N2 110.8(4) . . ?
N6 C4 N21 115.2(4) . . ?
N14 C2 N24 114.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.464
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.214

# 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 -0.017 0.000 0.000 708 273 ' '
2 0.000 0.500 0.000 32 20 ' '
3 0.229 0.268 0.339 8 0 ' '
4 0.771 0.732 0.661 8 0 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1917958'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H52 Cd Cl4 N25 O26 Sm'
_chemical_formula_weight         1751.66

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'
Cl Cl 0.1484 0.1585 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.438(4)
_cell_length_b                   15.506(5)
_cell_length_c                   18.489(6)
_cell_angle_alpha                80.790(4)
_cell_angle_beta                 87.654(4)
_cell_angle_gamma                87.463(4)
_cell_volume                     3514.3(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3561
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1754
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_T_max  0.7249
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19350
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13533
_reflns_number_gt                9515
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1335P)²+6.7906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13533
_refine_ls_number_parameters     910
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2264
_refine_ls_wR_factor_gt          0.1931
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.023
_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
Sm1 Sm 0.74029(3) 0.72487(3) 0.72963(2) 0.02688(15) Uani 1 1 d . . .
Cd1 Cd 0.97086(6) 0.23741(4) 0.77598(4) 0.0460(2) Uani 1 1 d . . .
Cl3 Cl 0.8598(3) 0.37185(18) 0.78103(15) 0.0665(8) Uani 1 1 d . . .
Cl4 Cl 1.0813(2) 0.20183(18) 0.88526(14) 0.0613(7) Uani 1 1 d . . .
Cl5 Cl 1.0765(3) 0.2676(2) 0.66174(17) 0.0820(10) Uani 1 1 d . . .
Cl2 Cl 0.8719(3) 0.10733(19) 0.76735(16) 0.0700(8) Uani 1 1 d . . .
O8W O 0.6780(4) 0.7099(4) 0.6098(3) 0.0372(13) Uani 1 1 d . . .
N24 N 0.6394(5) 0.2990(4) 1.5063(4) 0.0319(15) Uani 1 1 d . . .
N23 N 0.8683(5) 0.2483(4) 1.0190(3) 0.0317(15) Uani 1 1 d . . .
O12 O 0.5208(4) 0.0292(4) 1.2635(4) 0.0470(16) Uani 1 1 d . . .
N22 N 0.8491(5) 0.0380(4) 1.4500(4) 0.0349(16) Uani 1 1 d . . .
O11 O 1.0198(4) 0.2116(4) 1.0882(3) 0.0392(14) Uani 1 1 d . . .
N21 N 0.8557(5) 0.4062(4) 1.0231(3) 0.0315(15) Uani 1 1 d . . .
N20 N 0.6426(5) 0.1426(4) 1.5023(3) 0.0289(14) Uani 1 1 d . . .
O10 O 0.9843(4) 0.3281(4) 1.4610(3) 0.0435(15) Uani 1 1 d . . .
O9 O 1.0046(4) 0.4179(4) 1.0890(3) 0.0392(14) Uani 1 1 d . . .
O8 O 0.5120(4) 0.1244(4) 1.4226(3) 0.0418(14) Uani 1 1 d . . .
N19 N 0.6478(5) 0.5568(5) 1.2235(4) 0.0377(16) Uani 1 1 d . . .
O7 O 0.5170(4) 0.4148(4) 1.1216(3) 0.0496(16) Uani 1 1 d . . .
N18 N 0.6544(5) 0.5126(4) 1.1045(4) 0.0325(15) Uani 1 1 d . . .
C44 C 0.5874(6) 0.2162(5) 1.5286(5) 0.0353(19) Uani 1 1 d . . .
H44A H 0.5822 0.2043 1.5818 0.042 Uiso 1 1 calc R . .
H44B H 0.5147 0.2218 1.5109 0.042 Uiso 1 1 calc R . .
O7W O 0.6589(4) 0.7410(4) 0.8493(3) 0.0434(15) Uani 1 1 d . . .
O6 O 0.9972(5) 0.0887(5) 1.2748(4) 0.0605(19) Uani 1 1 d . . .
C43 C 0.6002(6) 0.5227(5) 1.4198(4) 0.0345(18) Uani 1 1 d . . .
H43A H 0.5224 0.5226 1.4179 0.041 Uiso 1 1 calc R . .
H43B H 0.6181 0.5712 1.4437 0.041 Uiso 1 1 calc R . .
O5 O 0.5054(5) 0.3600(4) 1.4300(4) 0.0480(16) Uani 1 1 d . . .
O4 O 0.9732(5) 0.4447(4) 1.2787(4) 0.0506(17) Uani 1 1 d . . .
N17 N 0.6389(5) 0.4408(4) 1.4636(4) 0.0315(14) Uani 1 1 d . . .
N16 N 0.6455(5) 0.5358(5) 1.3461(4) 0.0356(16) Uani 1 1 d . . .
O6W O 0.5840(5) 0.8203(4) 0.7059(3) 0.0483(16) Uani 1 1 d . . .
N15 N 0.8791(5) 0.1192(5) 1.0896(4) 0.0404(17) Uani 1 1 d . . .
O3 O 0.4892(4) 0.5158(4) 1.2874(3) 0.0427(14) Uani 1 1 d . . .
N14 N 0.8389(5) 0.5102(4) 1.3423(4) 0.0340(15) Uani 1 1 d . . .
N13 N 0.8341(5) 0.1352(4) 1.5256(4) 0.0309(14) Uani 1 1 d . . .
N12 N 0.8684(5) -0.0046(5) 1.3298(4) 0.0409(17) Uani 1 1 d . . .
N11 N 0.8341(5) 0.4194(4) 1.4615(4) 0.0317(15) Uani 1 1 d . . .
C39 C 0.9132(6) 0.4400(5) 1.0730(4) 0.0283(16) Uani 1 1 d . . .
O5W O 0.7977(5) 0.8684(4) 0.7432(4) 0.0502(17) Uani 1 1 d . . .
N10 N 0.8532(5) 0.5043(5) 1.0979(4) 0.0343(15) Uani 1 1 d . . .
O4W O 0.8968(5) 0.7504(4) 0.6462(3) 0.0496(16) Uani 1 1 d . . .
N9 N 0.6556(5) 0.0275(4) 1.4462(4) 0.0339(15) Uani 1 1 d . . .
O3W O 0.6017(5) 0.6198(5) 0.7555(4) 0.0599(19) Uani 1 1 d . . .
N8 N 0.6621(5) 0.3995(4) 1.0431(4) 0.0345(15) Uani 1 1 d . . .
N7 N 0.8444(5) 0.5403(4) 1.2212(4) 0.0326(15) Uani 1 1 d . . .
N6 N 0.8739(5) 0.0296(5) 1.2089(4) 0.0418(18) Uani 1 1 d . . .
N5 N 0.6866(5) 0.1018(5) 1.0915(4) 0.0411(17) Uani 1 1 d . . .
N4 N 0.6743(5) -0.0168(5) 1.3258(4) 0.0416(18) Uani 1 1 d . . .
N3 N 0.6824(5) 0.0010(4) 1.2054(4) 0.0369(16) Uani 1 1 d . . .
C42 C 0.7525(6) 0.4511(5) 1.0100(4) 0.0303(17) Uani 1 1 d . . .
C41 C 0.9208(6) 0.0424(5) 1.2714(5) 0.038(2) Uani 1 1 d . . .
N2 N 0.6758(5) 0.2427(5) 1.0432(4) 0.0352(16) Uani 1 1 d . . .
C40 C 0.5860(6) 0.3655(5) 1.4626(4) 0.0312(17) Uani 1 1 d . . .
N1 N 0.8296(5) 0.2908(4) 1.5321(4) 0.0325(15) Uani 1 1 d . . .
O2 O 0.9895(4) 0.1292(4) 1.4530(3) 0.0438(15) Uani 1 1 d . . .
C38 C 0.7515(6) 0.5898(5) 1.2419(4) 0.0319(17) Uani 1 1 d . . .
H38A H 0.7572 0.6522 1.2228 0.038 Uiso 1 1 calc R . .
C37 C 0.7333(6) 0.0910(5) 1.5396(4) 0.0352(19) Uani 1 1 d . . .
O2W O 0.8858(5) 0.7005(4) 0.8138(4) 0.0506(16) Uani 1 1 d . . .
C36 C 0.9020(6) 0.3346(6) 0.9853(4) 0.0348(18) Uani 1 1 d . . .
H36A H 0.8807 0.3453 0.9347 0.042 Uiso 1 1 calc R . .
H36B H 0.9799 0.3354 0.9853 0.042 Uiso 1 1 calc R . .
C35 C 0.6090(6) 0.5710(6) 1.1513(4) 0.0372(19) Uani 1 1 d . . .
H35A H 0.6237 0.6304 1.1288 0.045 Uiso 1 1 calc R . .
H35B H 0.5315 0.5657 1.1542 0.045 Uiso 1 1 calc R . .
C34 C 0.7850(6) 0.1135(5) 1.0471(5) 0.0369(19) Uani 1 1 d . . .
C33 C 0.9077(6) -0.0169(6) 1.4039(5) 0.040(2) Uani 1 1 d . . .
H33A H 0.9014 -0.0777 1.4258 0.048 Uiso 1 1 calc R . .
H33B H 0.9834 -0.0037 1.4017 0.048 Uiso 1 1 calc R . .
C32 C 0.9307(6) 0.1952(5) 1.0684(4) 0.0349(19) Uani 1 1 d . . .
O1W O 0.8184(5) 0.5798(5) 0.7252(5) 0.070(2) Uani 1 1 d . . .
C31 C 0.7494(6) 0.5727(5) 1.3257(4) 0.0321(17) Uani 1 1 d . . .
H31A H 0.7583 0.6263 1.3462 0.038 Uiso 1 1 calc R . .
C30 C 0.7896(6) -0.0344(5) 1.2245(5) 0.039(2) Uani 1 1 d . . .
H30A H 0.8079 -0.0877 1.2037 0.047 Uiso 1 1 calc R . .
O1 O 0.5386(5) 0.1863(4) 1.1231(4) 0.0581(19) Uani 1 1 d . . .
C29 C 0.5951(6) 0.1013(5) 1.4538(4) 0.0328(18) Uani 1 1 d . . .
C28 C 0.5844(6) 0.5337(5) 1.2859(5) 0.0339(18) Uani 1 1 d . . .
C27 C 0.6159(6) 0.0063(5) 1.2655(5) 0.0339(18) Uani 1 1 d . . .
C26 C 0.8994(6) 0.1037(5) 1.4732(4) 0.0334(18) Uani 1 1 d . . .
C25 C 0.8945(6) 0.4938(5) 1.2805(5) 0.037(2) Uani 1 1 d . . .
C24 C 0.7349(6) 0.4277(5) 1.5060(4) 0.0320(17) Uani 1 1 d . . .
C23 C 0.8832(6) 0.4915(6) 1.4128(5) 0.0386(19) Uani 1 1 d . . .
H23A H 0.8755 0.5436 1.4358 0.046 Uiso 1 1 calc R . .
H23B H 0.9596 0.4777 1.4072 0.046 Uiso 1 1 calc R . .
C22 C 0.7825(6) -0.0521(6) 1.3098(5) 0.038(2) Uani 1 1 d . . .
H22A H 0.7905 -0.1146 1.3291 0.045 Uiso 1 1 calc R . .
C21 C 0.6480(7) 0.0208(6) 1.1321(5) 0.049(2) Uani 1 1 d . . .
H21A H 0.5699 0.0236 1.1330 0.059 Uiso 1 1 calc R . .
H21B H 0.6720 -0.0267 1.1063 0.059 Uiso 1 1 calc R . .
C20 C 0.7074(7) 0.0610(7) 1.6193(5) 0.049(2) Uani 1 1 d . . .
H20A H 0.7002 0.1108 1.6444 0.074 Uiso 1 1 calc R . .
H20B H 0.7644 0.0223 1.6402 0.074 Uiso 1 1 calc R . .
H20C H 0.6411 0.0308 1.6245 0.074 Uiso 1 1 calc R . .
C19 C 0.8930(6) 0.5547(6) 1.1479(5) 0.038(2) Uani 1 1 d . . .
H19A H 0.8827 0.6161 1.1277 0.046 Uiso 1 1 calc R . .
H19B H 0.9699 0.5424 1.1515 0.046 Uiso 1 1 calc R . .
C18 C 0.6037(6) 0.4412(6) 1.0933(4) 0.0358(19) Uani 1 1 d . . .
C17 C 0.8910(6) 0.3452(5) 1.4819(5) 0.0349(18) Uani 1 1 d . . .
C16 C 0.9284(7) 0.0479(6) 1.1381(5) 0.047(2) Uani 1 1 d . . .
H16A H 1.0023 0.0614 1.1450 0.057 Uiso 1 1 calc R . .
H16B H 0.9299 -0.0042 1.1152 0.057 Uiso 1 1 calc R . .
C15 C 0.8665(6) 0.2041(5) 1.5630(4) 0.0373(19) Uani 1 1 d . . .
H15A H 0.8401 0.1921 1.6135 0.045 Uiso 1 1 calc R . .
H15B H 0.9445 0.2027 1.5633 0.045 Uiso 1 1 calc R . .
C14 C 0.7541(8) 0.6193(6) 1.0146(6) 0.054(3) Uani 1 1 d . . .
H14A H 0.7544 0.6608 1.0480 0.081 Uiso 1 1 calc R . .
H14B H 0.6910 0.6300 0.9857 0.081 Uiso 1 1 calc R . .
H14C H 0.8173 0.6253 0.9828 0.081 Uiso 1 1 calc R . .
C13 C 0.7259(6) 0.3311(5) 1.5467(4) 0.0319(17) Uani 1 1 d . . .
C12 C 0.6244(7) -0.0318(7) 1.3993(5) 0.048(2) Uani 1 1 d . . .
H12A H 0.5468 -0.0270 1.3952 0.058 Uiso 1 1 calc R . .
H12B H 0.6429 -0.0911 1.4221 0.058 Uiso 1 1 calc R . .
C11 C 0.7491(6) 0.0150(5) 1.4918(5) 0.0354(19) Uani 1 1 d . . .
C10 C 0.7532(6) 0.5264(5) 1.0580(4) 0.0320(18) Uani 1 1 d . . .
C9 C 0.7710(6) 0.2096(6) 1.0051(4) 0.0358(19) Uani 1 1 d . . .
C8 C 0.6245(7) 0.1781(6) 1.0884(5) 0.044(2) Uani 1 1 d . . .
C7 C 0.6193(6) 0.3240(6) 1.0165(5) 0.041(2) Uani 1 1 d . . .
H7A H 0.5439 0.3193 1.0317 0.050 Uiso 1 1 calc R . .
H7B H 0.6237 0.3338 0.9634 0.050 Uiso 1 1 calc R . .
O10W O 0.7534(7) -0.1667(6) 0.9403(6) 0.089(3) Uani 1 1 d . . .
C6 C 0.7567(8) -0.0777(6) 1.5362(6) 0.062(3) Uani 1 1 d . . .
H6A H 0.7651 -0.1197 1.5033 0.093 Uiso 1 1 calc R . .
H6B H 0.6921 -0.0885 1.5660 0.093 Uiso 1 1 calc R . .
H6C H 0.8176 -0.0829 1.5671 0.093 Uiso 1 1 calc R . .
C5 C 0.6967(9) 0.3216(7) 1.6286(5) 0.059(3) Uani 1 1 d . . .
H5A H 0.6930 0.2608 1.6487 0.088 Uiso 1 1 calc R . .
H5B H 0.6281 0.3506 1.6356 0.088 Uiso 1 1 calc R . .
H5C H 0.7507 0.3476 1.6529 0.088 Uiso 1 1 calc R . .
C4 C 0.7434(8) 0.4954(6) 1.5564(6) 0.051(2) Uani 1 1 d . . .
H4A H 0.7491 0.5524 1.5275 0.076 Uiso 1 1 calc R . .
H4B H 0.8062 0.4819 1.5853 0.076 Uiso 1 1 calc R . .
H4C H 0.6804 0.4947 1.5882 0.076 Uiso 1 1 calc R . .
O9W O 0.6736(9) -0.0216(8) 0.8151(6) 0.118(4) Uani 1 1 d . . .
C3 C 0.7371(8) 0.4826(7) 0.9293(5) 0.051(2) Uani 1 1 d . . .
H3A H 0.7375 0.4333 0.9038 0.076 Uiso 1 1 calc R . .
H3B H 0.7945 0.5199 0.9099 0.076 Uiso 1 1 calc R . .
H3C H 0.6695 0.5147 0.9228 0.076 Uiso 1 1 calc R . .
C2 C 0.8091(11) 0.0408(8) 1.0008(7) 0.080(4) Uani 1 1 d . . .
H2A H 0.8161 -0.0144 1.0324 0.120 Uiso 1 1 calc R . .
H2B H 0.8751 0.0521 0.9727 0.120 Uiso 1 1 calc R . .
H2C H 0.7513 0.0394 0.9682 0.120 Uiso 1 1 calc R . .
C1 C 0.7517(10) 0.2107(8) 0.9257(6) 0.072(3) Uani 1 1 d . . .
H1A H 0.7433 0.2701 0.9016 0.107 Uiso 1 1 calc R . .
H1B H 0.6874 0.1802 0.9209 0.107 Uiso 1 1 calc R . .
H1C H 0.8118 0.1825 0.9036 0.107 Uiso 1 1 calc R . .
O11W O 0.7919(10) 0.7165(8) 1.4851(6) 0.136(5) Uani 1 1 d . . .
N25 N 0.5973(7) 0.7709(6) 1.3195(6) 0.065(3) Uani 1 1 d D . .
O13 O 0.6306(10) 0.7497(8) 1.3795(7) 0.134(4) Uani 1 1 d DU . .
O14 O 0.6610(16) 0.7716(15) 1.2651(9) 0.279(11) Uani 1 1 d DU . .
O15 O 0.5188(14) 0.8225(13) 1.3028(11) 0.266(10) Uani 1 1 d DU . .


_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
Sm1 O6W 2.402(5) . ?
Sm1 O3W 2.405(6) . ?
Sm1 O2W 2.413(6) . ?
Sm1 O5W 2.421(6) . ?
Sm1 O1W 2.423(7) . ?
Sm1 O8W 2.426(5) . ?
Sm1 O7W 2.439(5) . ?
Sm1 O4W 2.440(5) . ?
Cd1 Cl5 2.433(3) . ?
Cd1 Cl2 2.439(3) . ?
Cd1 Cl3 2.461(3) . ?
Cd1 Cl4 2.465(3) . ?
N24 C40 1.368(10) . ?
N24 C44 1.456(11) . ?
N24 C13 1.482(10) . ?
N23 C32 1.369(10) . ?
N23 C9 1.425(10) . ?
N23 C36 1.454(10) . ?
O12 C27 1.220(9) . ?
N22 C26 1.353(11) . ?
N22 C33 1.452(10) . ?
N22 C11 1.465(9) . ?
O11 C32 1.231(10) . ?
N21 C39 1.370(10) . ?
N21 C42 1.444(9) . ?
N21 C36 1.488(10) . ?
N20 C29 1.350(10) . ?
N20 C44 1.447(10) . ?
N20 C37 1.482(9) . ?
O10 C17 1.240(9) . ?
O9 C39 1.207(9) . ?
O8 C29 1.216(9) . ?
N19 C28 1.378(10) . ?
N19 C35 1.419(10) . ?
N19 C38 1.480(10) . ?
O7 C18 1.237(9) . ?
N18 C18 1.345(10) . ?
N18 C35 1.432(10) . ?
N18 C10 1.474(9) . ?
O6 C41 1.226(10) . ?
C43 N16 1.441(10) . ?
C43 N17 1.466(10) . ?
O5 C40 1.204(9) . ?
O4 C25 1.216(9) . ?
N17 C40 1.368(10) . ?
N17 C24 1.444(10) . ?
N16 C28 1.379(10) . ?
N16 C31 1.447(10) . ?
N15 C32 1.362(10) . ?
N15 C16 1.439(11) . ?
N15 C34 1.450(11) . ?
O3 C28 1.226(9) . ?
N14 C25 1.364(10) . ?
N14 C23 1.418(10) . ?
N14 C31 1.453(9) . ?
N13 C26 1.375(10) . ?
N13 C15 1.441(11) . ?
N13 C37 1.450(9) . ?
N12 C41 1.362(11) . ?
N12 C22 1.418(11) . ?
N12 C33 1.454(12) . ?
N11 C17 1.334(10) . ?
N11 C23 1.458(10) . ?
N11 C24 1.467(9) . ?
C39 N10 1.348(10) . ?
N10 C19 1.419(11) . ?
N10 C10 1.471(10) . ?
N9 C29 1.365(10) . ?
N9 C12 1.438(11) . ?
N9 C11 1.451(10) . ?
N8 C18 1.380(10) . ?
N8 C42 1.465(9) . ?
N8 C7 1.468(11) . ?
N7 C25 1.369(11) . ?
N7 C38 1.431(9) . ?
N7 C19 1.449(10) . ?
N6 C41 1.362(12) . ?
N6 C16 1.440(11) . ?
N6 C30 1.464(10) . ?
N5 C8 1.379(12) . ?
N5 C21 1.447(11) . ?
N5 C34 1.448(10) . ?
N4 C27 1.347(11) . ?
N4 C12 1.459(11) . ?
N4 C22 1.466(10) . ?
N3 C27 1.369(10) . ?
N3 C21 1.419(12) . ?
N3 C30 1.454(10) . ?
C42 C3 1.511(10) . ?
C42 C10 1.577(12) . ?
N2 C8 1.361(11) . ?
N2 C7 1.441(10) . ?
N2 C9 1.468(9) . ?
N1 C17 1.380(10) . ?
N1 C15 1.437(10) . ?
N1 C13 1.443(10) . ?
O2 C26 1.228(9) . ?
C38 C31 1.530(11) . ?
C37 C20 1.499(11) . ?
C37 C11 1.584(12) . ?
C34 C2 1.533(13) . ?
C34 C9 1.573(12) . ?
C30 C22 1.558(12) . ?
O1 C8 1.236(10) . ?
C24 C4 1.521(12) . ?
C24 C13 1.572(11) . ?
C14 C10 1.534(11) . ?
C13 C5 1.527(12) . ?
C11 C6 1.538(11) . ?
C9 C1 1.494(13) . ?
N25 O13 1.191(8) . ?
N25 O15 1.251(9) . ?
N25 O14 1.254(9) . ?

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
O6W Sm1 O3W 80.2(3) . . ?
O6W Sm1 O2W 138.9(2) . . ?
O3W Sm1 O2W 114.1(2) . . ?
O6W Sm1 O5W 74.8(2) . . ?
O3W Sm1 O5W 146.5(2) . . ?
O2W Sm1 O5W 74.0(2) . . ?
O6W Sm1 O1W 145.5(2) . . ?
O3W Sm1 O1W 70.7(2) . . ?
O2W Sm1 O1W 72.2(2) . . ?
O5W Sm1 O1W 138.9(2) . . ?
O6W Sm1 O8W 72.2(2) . . ?
O3W Sm1 O8W 75.8(2) . . ?
O2W Sm1 O8W 146.9(2) . . ?
O5W Sm1 O8W 116.1(2) . . ?
O1W Sm1 O8W 82.8(2) . . ?
O6W Sm1 O7W 73.8(2) . . ?
O3W Sm1 O7W 73.0(2) . . ?
O2W Sm1 O7W 74.4(2) . . ?
O5W Sm1 O7W 78.8(2) . . ?
O1W Sm1 O7W 113.2(3) . . ?
O8W Sm1 O7W 136.92(19) . . ?
O6W Sm1 O4W 117.8(2) . . ?
O3W Sm1 O4W 137.5(2) . . ?
O2W Sm1 O4W 78.5(2) . . ?
O5W Sm1 O4W 75.0(2) . . ?
O1W Sm1 O4W 76.0(2) . . ?
O8W Sm1 O4W 74.6(2) . . ?
O7W Sm1 O4W 146.5(2) . . ?
Cl5 Cd1 Cl2 105.65(11) . . ?
Cl5 Cd1 Cl3 104.67(12) . . ?
Cl2 Cd1 Cl3 115.55(12) . . ?
Cl5 Cd1 Cl4 113.55(12) . . ?
Cl2 Cd1 Cl4 106.85(10) . . ?
Cl3 Cd1 Cl4 110.66(9) . . ?
C40 N24 C44 119.3(7) . . ?
C40 N24 C13 112.2(6) . . ?
C44 N24 C13 124.6(7) . . ?
C32 N23 C9 113.1(7) . . ?
C32 N23 C36 121.5(7) . . ?
C9 N23 C36 125.4(7) . . ?
C26 N22 C33 119.7(6) . . ?
C26 N22 C11 113.1(7) . . ?
C33 N22 C11 124.9(7) . . ?
C39 N21 C42 112.5(6) . . ?
C39 N21 C36 121.3(6) . . ?
C42 N21 C36 126.1(7) . . ?
C29 N20 C44 119.8(6) . . ?
C29 N20 C37 113.5(6) . . ?
C44 N20 C37 124.1(7) . . ?
C28 N19 C35 124.3(7) . . ?
C28 N19 C38 110.7(7) . . ?
C35 N19 C38 122.8(7) . . ?
C18 N18 C35 122.1(7) . . ?
C18 N18 C10 112.0(7) . . ?
C35 N18 C10 125.6(7) . . ?
N20 C44 N24 114.2(6) . . ?
N16 C43 N17 112.9(6) . . ?
C40 N17 C24 113.5(6) . . ?
C40 N17 C43 119.7(6) . . ?
C24 N17 C43 126.6(7) . . ?
C28 N16 C43 122.3(6) . . ?
C28 N16 C31 112.1(6) . . ?
C43 N16 C31 124.0(7) . . ?
C32 N15 C16 121.0(7) . . ?
C32 N15 C34 112.5(7) . . ?
C16 N15 C34 125.3(7) . . ?
C25 N14 C23 122.5(7) . . ?
C25 N14 C31 112.1(7) . . ?
C23 N14 C31 122.4(7) . . ?
C26 N13 C15 121.9(6) . . ?
C26 N13 C37 113.3(7) . . ?
C15 N13 C37 124.8(7) . . ?
C41 N12 C22 113.4(8) . . ?
C41 N12 C33 123.1(7) . . ?
C22 N12 C33 122.7(7) . . ?
C17 N11 C23 120.0(6) . . ?
C17 N11 C24 113.6(6) . . ?
C23 N11 C24 124.6(6) . . ?
O9 C39 N10 126.0(8) . . ?
O9 C39 N21 125.0(7) . . ?
N10 C39 N21 108.9(6) . . ?
C39 N10 C19 122.1(7) . . ?
C39 N10 C10 112.8(7) . . ?
C19 N10 C10 124.1(7) . . ?
C29 N9 C12 121.5(7) . . ?
C29 N9 C11 113.3(7) . . ?
C12 N9 C11 125.1(7) . . ?
C18 N8 C42 111.6(7) . . ?
C18 N8 C7 120.8(6) . . ?
C42 N8 C7 126.1(7) . . ?
C25 N7 C38 112.4(6) . . ?
C25 N7 C19 123.5(6) . . ?
C38 N7 C19 122.6(7) . . ?
C41 N6 C16 121.9(7) . . ?
C41 N6 C30 111.4(7) . . ?
C16 N6 C30 122.3(8) . . ?
C8 N5 C21 120.4(7) . . ?
C8 N5 C34 112.4(7) . . ?
C21 N5 C34 127.1(7) . . ?
C27 N4 C12 122.0(7) . . ?
C27 N4 C22 113.2(7) . . ?
C12 N4 C22 122.0(8) . . ?
C27 N3 C21 123.6(7) . . ?
C27 N3 C30 112.9(7) . . ?
C21 N3 C30 123.3(7) . . ?
N21 C42 N8 113.0(6) . . ?
N21 C42 C3 111.8(6) . . ?
N8 C42 C3 111.3(7) . . ?
N21 C42 C10 103.4(6) . . ?
N8 C42 C10 102.5(6) . . ?
C3 C42 C10 114.4(7) . . ?
O6 C41 N6 125.9(8) . . ?
O6 C41 N12 125.5(9) . . ?
N6 C41 N12 108.7(7) . . ?
C8 N2 C7 120.4(7) . . ?
C8 N2 C9 112.6(7) . . ?
C7 N2 C9 123.0(7) . . ?
O5 C40 N17 125.4(8) . . ?
O5 C40 N24 126.6(8) . . ?
N17 C40 N24 108.0(6) . . ?
C17 N1 C15 122.5(6) . . ?
C17 N1 C13 111.6(6) . . ?
C15 N1 C13 125.9(6) . . ?
N7 C38 N19 114.3(7) . . ?
N7 C38 C31 104.1(6) . . ?
N19 C38 C31 103.7(6) . . ?
N13 C37 N20 112.1(6) . . ?
N13 C37 C20 113.9(7) . . ?
N20 C37 C20 112.0(7) . . ?
N13 C37 C11 102.3(6) . . ?
N20 C37 C11 100.7(6) . . ?
C20 C37 C11 114.8(7) . . ?
N23 C36 N21 113.5(6) . . ?
N19 C35 N18 115.0(7) . . ?
N5 C34 N15 113.2(7) . . ?
N5 C34 C2 113.3(8) . . ?
N15 C34 C2 107.4(8) . . ?
N5 C34 C9 103.3(6) . . ?
N15 C34 C9 101.9(6) . . ?
C2 C34 C9 117.3(8) . . ?
N22 C33 N12 112.6(6) . . ?
O11 C32 N15 125.7(8) . . ?
O11 C32 N23 126.2(7) . . ?
N15 C32 N23 108.0(7) . . ?
N16 C31 N14 113.2(6) . . ?
N16 C31 C38 104.2(6) . . ?
N14 C31 C38 103.2(6) . . ?
N3 C30 N6 114.0(7) . . ?
N3 C30 C22 102.9(6) . . ?
N6 C30 C22 102.8(7) . . ?
O8 C29 N20 126.6(8) . . ?
O8 C29 N9 125.2(8) . . ?
N20 C29 N9 108.2(6) . . ?
O3 C28 N19 125.6(8) . . ?
O3 C28 N16 125.9(7) . . ?
N19 C28 N16 108.5(7) . . ?
O12 C27 N4 126.9(8) . . ?
O12 C27 N3 125.0(8) . . ?
N4 C27 N3 108.0(7) . . ?
O2 C26 N22 126.1(8) . . ?
O2 C26 N13 125.5(8) . . ?
N22 C26 N13 108.3(6) . . ?
O4 C25 N14 125.7(9) . . ?
O4 C25 N7 126.3(8) . . ?
N14 C25 N7 108.0(7) . . ?
N17 C24 N11 113.6(6) . . ?
N17 C24 C4 112.8(7) . . ?
N11 C24 C4 111.8(7) . . ?
N17 C24 C13 102.8(6) . . ?
N11 C24 C13 100.6(6) . . ?
C4 C24 C13 114.5(7) . . ?
N14 C23 N11 114.4(7) . . ?
N12 C22 N4 115.2(7) . . ?
N12 C22 C30 103.3(7) . . ?
N4 C22 C30 102.3(7) . . ?
N3 C21 N5 114.7(7) . . ?
N10 C19 N7 115.7(6) . . ?
O7 C18 N18 127.2(8) . . ?
O7 C18 N8 122.7(8) . . ?
N18 C18 N8 110.1(7) . . ?
O10 C17 N11 126.2(7) . . ?
O10 C17 N1 125.2(8) . . ?
N11 C17 N1 108.6(6) . . ?
N15 C16 N6 113.7(7) . . ?
N1 C15 N13 115.4(7) . . ?
N1 C13 N24 112.1(6) . . ?
N1 C13 C5 112.5(7) . . ?
N24 C13 C5 111.0(7) . . ?
N1 C13 C24 103.7(6) . . ?
N24 C13 C24 101.6(6) . . ?
C5 C13 C24 115.4(7) . . ?
N9 C12 N4 114.3(7) . . ?
N9 C11 N22 112.4(7) . . ?
N9 C11 C6 111.8(7) . . ?
N22 C11 C6 112.0(7) . . ?
N9 C11 C37 103.0(6) . . ?
N22 C11 C37 102.2(6) . . ?
C6 C11 C37 114.8(8) . . ?
N10 C10 N18 113.9(6) . . ?
N10 C10 C14 111.3(7) . . ?
N18 C10 C14 111.4(7) . . ?
N10 C10 C42 101.5(6) . . ?
N18 C10 C42 103.0(6) . . ?
C14 C10 C42 115.1(7) . . ?
N23 C9 N2 113.6(7) . . ?
N23 C9 C1 114.4(7) . . ?
N2 C9 C1 111.5(7) . . ?
N23 C9 C34 103.0(6) . . ?
N2 C9 C34 101.9(6) . . ?
C1 C9 C34 111.4(8) . . ?
O1 C8 N2 126.3(9) . . ?
O1 C8 N5 125.1(9) . . ?
N2 C8 N5 108.6(7) . . ?
N2 C7 N8 113.3(7) . . ?
O13 N25 O15 125.8(12) . . ?
O13 N25 O14 119.2(12) . . ?
O15 N25 O14 109.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.817
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.179
