# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_kiev210
_database_code_depnum_ccdc_archive 'CCDC 1009969'
_audit_update_record             
;
2014-09-30 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_date             2014-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H68 Cl9 N11 O6 P3 Tb'
_chemical_formula_sum            'C48 H68 Cl9 N11 O6 P3 Tb'
_chemical_formula_weight         1466.01
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   25.2035(5)
_cell_length_b                   14.6551(2)
_cell_length_c                   17.4656(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6451.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9730
_cell_measurement_theta_min      3.1110
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55253
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.89
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   67.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6993   57.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6993   77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6993   82.0000 -132.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6993  -99.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega  -42.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6993    0.0000  -30.0000 119

#__ type_ start__ end____ width___ exp.time_
  6 omega  -19.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6993  -57.0000 -120.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0237408000
_diffrn_orient_matrix_UB_12      -0.0167338000
_diffrn_orient_matrix_UB_13      -0.0167046000
_diffrn_orient_matrix_UB_21      0.0057849000
_diffrn_orient_matrix_UB_22      -0.0442742000
_diffrn_orient_matrix_UB_23      0.0141291000
_diffrn_orient_matrix_UB_31      -0.0139535000
_diffrn_orient_matrix_UB_32      0.0101144000
_diffrn_orient_matrix_UB_33      0.0342205000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11141
_reflns_number_total             14018
_reflns_odcompleteness_completeness 92.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.37
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(19)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         14018
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0253P)²+1.0504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2A-C14
 1.75 with sigma of 0.005
 Cl3A-C14
 1.75 with sigma of 0.005
 Cl3B-C14
 1.75 with sigma of 0.005
 Cl1A-C14
 1.75 with sigma of 0.005
 Cl1B-C14
 1.75 with sigma of 0.005
 Cl2B-C14
 1.75 with sigma of 0.005
3. Others
 Fixed Sof: Cl2A(0.5) Cl3A(0.75) Cl2B(0.5) Cl3B(0.25) Cl1B(0.5) Cl1A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Tb1 Tb -0.893356(7) -0.205778(10) -0.006761(16) 0.03349(5) Uani 1 d . . .
Cl4 Cl -0.96806(9) -0.19955(10) -0.26799(9) 0.0957(6) Uani 1 d . . .
Cl5 Cl -0.90869(7) -0.35615(12) -0.31409(9) 0.0820(5) Uani 1 d . . .
Cl6 Cl -1.01472(7) -0.37538(11) -0.25327(9) 0.0775(5) Uani 1 d . . .
Cl7 Cl -0.71072(11) -0.22605(16) 0.16797(12) 0.1291(10) Uani 1 d . . .
Cl8 Cl -0.76828(8) -0.38950(14) 0.13242(15) 0.1297(9) Uani 1 d . . .
Cl9 Cl -0.67468(6) -0.34771(11) 0.05203(10) 0.0829(5) Uani 1 d . . .
P2 P -0.89628(5) -0.43756(7) -0.06452(7) 0.0438(3) Uani 1 d . . .
P1 P -0.94899(5) 0.01031(7) -0.04309(7) 0.0400(3) Uani 1 d . . .
P3 P -0.76856(5) -0.13326(9) -0.07714(8) 0.0486(3) Uani 1 d . . .
O1 O -0.88709(15) -0.0858(2) 0.08154(19) 0.0605(10) Uani 1 d . . .
O2 O -0.94617(12) -0.09081(17) -0.05439(17) 0.0419(7) Uani 1 d . . .
O3 O -0.91422(15) -0.2533(2) -0.1352(2) 0.0442(9) Uani 1 d . . .
O4 O -0.87898(12) -0.36160(16) -0.0137(3) 0.0498(9) Uani 1 d . . .
O5 O -0.81203(13) -0.2344(2) 0.05914(19) 0.0481(8) Uani 1 d . . .
O6 O -0.82778(12) -0.1340(2) -0.07447(19) 0.0484(8) Uani 1 d . . .
N1 N -0.99117(14) -0.2589(2) 0.0018(3) 0.0450(9) Uani 1 d . . .
N2 N -0.9251(2) -0.2712(3) 0.1234(3) 0.0491(12) Uani 1 d . . .
N3 N -0.91822(17) 0.0508(2) 0.0320(2) 0.0451(10) Uani 1 d . . .
N4 N -1.00931(17) 0.0494(3) -0.0322(2) 0.0525(11) Uani 1 d . . .
N5 N -0.92736(19) 0.0596(2) -0.1195(2) 0.0533(11) Uani 1 d . . .
N6 N -0.92861(18) -0.4097(2) -0.1415(2) 0.0508(11) Uani 1 d . . .
N7 N -0.93423(17) -0.5106(2) -0.0205(3) 0.0525(12) Uani 1 d . . .
N8 N -0.84309(16) -0.4963(2) -0.0884(2) 0.0489(10) Uani 1 d . . .
N9 N -0.73912(15) -0.2047(2) -0.0178(3) 0.0524(12) Uani 1 d . . .
N10 N -0.7503(2) -0.1537(3) -0.1646(3) 0.0708(14) Uani 1 d . . .
N11 N -0.74085(18) -0.0343(3) -0.0573(3) 0.0602(13) Uani 1 d . . .
C1 C -1.0248(2) -0.2470(3) -0.0549(3) 0.0541(14) Uani 1 d . . .
H1 H -1.0137 -0.2141 -0.0976 0.065 Uiso 1 calc . . R
C2 C -1.0763(2) -0.2815(4) -0.0540(4) 0.0738(18) Uani 1 d . . .
H2 H -1.0991 -0.2708 -0.0949 0.089 Uiso 1 calc . . R
C3 C -1.0927(2) -0.3301(4) 0.0065(5) 0.077(2) Uani 1 d . . .
H3 H -1.1268 -0.3543 0.0071 0.092 Uiso 1 calc . . R
C4 C -1.0595(2) -0.3446(3) 0.0680(4) 0.0588(15) Uani 1 d . . .
C5 C -1.0079(2) -0.3063(3) 0.0646(3) 0.0457(12) Uani 1 d . . .
C6 C -1.0733(3) -0.3958(4) 0.1352(4) 0.079(2) Uani 1 d . . .
H6 H -1.1068 -0.4224 0.1384 0.095 Uiso 1 calc . . R
C7 C -1.0394(3) -0.4060(4) 0.1933(4) 0.078(2) Uani 1 d . . .
H7 H -1.0495 -0.4405 0.2356 0.093 Uiso 1 calc . . R
C8 C -0.9884(3) -0.3654(3) 0.1919(3) 0.0628(16) Uani 1 d . . .
C9 C -0.9725(2) -0.3143(3) 0.1273(3) 0.0460(12) Uani 1 d . . .
C10 C -0.9541(3) -0.3703(5) 0.2521(4) 0.084(2) Uani 1 d . . .
H10 H -0.9628 -0.4047 0.2950 0.101 Uiso 1 calc . . R
C11 C -0.9066(3) -0.3243(5) 0.2495(4) 0.085(2) Uani 1 d . . .
H11 H -0.8835 -0.3258 0.2910 0.102 Uiso 1 calc . . R
C12 C -0.8936(3) -0.2749(4) 0.1827(3) 0.0666(16) Uani 1 d . . .
H12 H -0.8615 -0.2438 0.1809 0.080 Uiso 1 calc . . R
C13 C -0.89449(18) -0.0018(3) 0.0802(3) 0.0399(10) Uani 1 d A . .
C14 C -0.87306(15) 0.0469(2) 0.1515(2) 0.0659(17) Uani 1 d . . D
C15 C -1.0346(3) 0.0489(4) 0.0420(3) 0.0726(18) Uani 1 d . . .
H15A H -1.0087 0.0647 0.0808 0.087 Uiso 1 calc . . R
H15B H -1.0474 -0.0122 0.0529 0.087 Uiso 1 calc . . R
C16 C -1.0803(3) 0.1149(5) 0.0460(4) 0.084(2) Uani 1 d . . .
H16A H -1.0670 0.1768 0.0412 0.101 Uiso 1 calc . . R
H16B H -1.0975 0.1096 0.0955 0.101 Uiso 1 calc . . R
C17 C -1.1204(2) 0.0969(4) -0.0165(5) 0.086(2) Uani 1 d . . .
H17A H -1.1476 0.1438 -0.0157 0.104 Uiso 1 calc . . R
H17B H -1.1374 0.0384 -0.0078 0.104 Uiso 1 calc . . R
C18 C -1.0929(3) 0.0965(5) -0.0942(5) 0.094(2) Uani 1 d . . .
H18A H -1.1179 0.0789 -0.1337 0.113 Uiso 1 calc . . R
H18B H -1.0799 0.1572 -0.1059 0.113 Uiso 1 calc . . R
C19 C -1.0471(2) 0.0301(4) -0.0927(4) 0.0765(19) Uani 1 d . . .
H19A H -1.0609 -0.0312 -0.0858 0.092 Uiso 1 calc . . R
H19B H -1.0290 0.0321 -0.1416 0.092 Uiso 1 calc . . R
C20 C -0.9211(3) 0.1582(3) -0.1254(3) 0.090(2) Uani 1 d . . .
H20A H -0.8837 0.1735 -0.1213 0.107 Uiso 1 calc . . R
H20B H -0.9395 0.1872 -0.0832 0.107 Uiso 1 calc . . R
C21 C -0.9421(3) 0.1942(4) -0.1987(4) 0.089(2) Uani 1 d . . .
H21A H -0.9346 0.2590 -0.2022 0.106 Uiso 1 calc . . R
H21B H -0.9803 0.1862 -0.2000 0.106 Uiso 1 calc . . R
C22 C -0.9176(3) 0.1458(4) -0.2653(4) 0.087(2) Uani 1 d . . .
H22A H -0.8804 0.1624 -0.2689 0.105 Uiso 1 calc . . R
H22B H -0.9350 0.1653 -0.3121 0.105 Uiso 1 calc . . R
C23 C -0.9224(3) 0.0431(4) -0.2578(3) 0.075(2) Uani 1 d . . .
H23A H -0.9594 0.0254 -0.2615 0.090 Uiso 1 calc . . R
H23B H -0.9032 0.0138 -0.2993 0.090 Uiso 1 calc . . R
C24 C -0.9002(2) 0.0119(4) -0.1824(3) 0.0577(15) Uani 1 d . . .
H24A H -0.9051 -0.0535 -0.1770 0.069 Uiso 1 calc . . R
H24B H -0.8624 0.0247 -0.1804 0.069 Uiso 1 calc . . R
C25 C -0.9296(2) -0.3254(3) -0.1647(3) 0.0432(12) Uani 1 d . . .
C26 C -0.9551(2) -0.3130(3) -0.2460(3) 0.0537(14) Uani 1 d . . .
C27 C -0.9895(2) -0.5309(3) -0.0384(3) 0.0623(15) Uani 1 d . . .
H27A H -0.9986 -0.5054 -0.0880 0.075 Uiso 1 calc . . R
H27B H -1.0125 -0.5035 -0.0003 0.075 Uiso 1 calc . . R
C28 C -0.9978(3) -0.6330(4) -0.0396(3) 0.0709(18) Uani 1 d . . .
H28A H -0.9788 -0.6589 -0.0827 0.085 Uiso 1 calc . . R
H28B H -1.0353 -0.6459 -0.0465 0.085 Uiso 1 calc . . R
C29 C -0.9786(3) -0.6782(4) 0.0339(4) 0.084(2) Uani 1 d . . .
H29A H -1.0020 -0.6613 0.0758 0.101 Uiso 1 calc . . R
H29B H -0.9801 -0.7439 0.0282 0.101 Uiso 1 calc . . R
C30 C -0.9229(3) -0.6498(3) 0.0526(3) 0.0698(17) Uani 1 d . . .
H30A H -0.9134 -0.6732 0.1027 0.084 Uiso 1 calc . . R
H30B H -0.8988 -0.6763 0.0155 0.084 Uiso 1 calc . . R
C31 C -0.9167(2) -0.5482(3) 0.0522(3) 0.0652(15) Uani 1 d . . .
H31A H -0.9375 -0.5220 0.0934 0.078 Uiso 1 calc . . R
H31B H -0.8798 -0.5326 0.0606 0.078 Uiso 1 calc . . R
C32 C -0.8492(2) -0.5783(3) -0.1365(3) 0.0620(15) Uani 1 d . . .
H32A H -0.8502 -0.5605 -0.1899 0.074 Uiso 1 calc . . R
H32B H -0.8825 -0.6080 -0.1243 0.074 Uiso 1 calc . . R
C33 C -0.8047(2) -0.6435(4) -0.1240(4) 0.0725(18) Uani 1 d . . .
H33A H -0.8090 -0.6957 -0.1575 0.087 Uiso 1 calc . . R
H33B H -0.8054 -0.6651 -0.0715 0.087 Uiso 1 calc . . R
C34 C -0.7521(3) -0.5985(4) -0.1399(5) 0.096(2) Uani 1 d . . .
H34A H -0.7494 -0.5845 -0.1941 0.115 Uiso 1 calc . . R
H34B H -0.7236 -0.6401 -0.1269 0.115 Uiso 1 calc . . R
C35 C -0.7464(3) -0.5112(4) -0.0936(5) 0.102(3) Uani 1 d . . .
H35A H -0.7436 -0.5262 -0.0396 0.122 Uiso 1 calc . . R
H35B H -0.7142 -0.4798 -0.1087 0.122 Uiso 1 calc . . R
C36 C -0.7938(3) -0.4492(4) -0.1063(4) 0.0809(19) Uani 1 d . . .
H36A H -0.7905 -0.3956 -0.0740 0.097 Uiso 1 calc . . R
H36B H -0.7945 -0.4292 -0.1592 0.097 Uiso 1 calc . . R
C37 C -0.7651(2) -0.2404(3) 0.0377(3) 0.0431(12) Uani 1 d . . .
C38 C -0.7310(2) -0.3002(3) 0.0940(3) 0.0579(14) Uani 1 d . . .
C39 C -0.7871(3) -0.1943(5) -0.2215(4) 0.098(2) Uani 1 d . . .
H39A H -0.8234 -0.1903 -0.2030 0.117 Uiso 1 calc . . R
H39B H -0.7785 -0.2581 -0.2294 0.117 Uiso 1 calc . . R
C40 C -0.7817(3) -0.1430(5) -0.2950(4) 0.100(2) Uani 1 d . . .
H40A H -0.8049 -0.1700 -0.3331 0.120 Uiso 1 calc . . R
H40B H -0.7928 -0.0803 -0.2873 0.120 Uiso 1 calc . . R
C41 C -0.7260(4) -0.1443(7) -0.3239(5) 0.135(4) Uani 1 d . . .
H41A H -0.7234 -0.1075 -0.3699 0.162 Uiso 1 calc . . R
H41B H -0.7159 -0.2063 -0.3367 0.162 Uiso 1 calc . . R
C42 C -0.6888(4) -0.1068(7) -0.2630(5) 0.135(4) Uani 1 d . . .
H42A H -0.6524 -0.1133 -0.2801 0.162 Uiso 1 calc . . R
H42B H -0.6958 -0.0423 -0.2555 0.162 Uiso 1 calc . . R
C43 C -0.6962(3) -0.1569(6) -0.1882(4) 0.114(3) Uani 1 d . . .
H43A H -0.6852 -0.2199 -0.1943 0.137 Uiso 1 calc . . R
H43B H -0.6740 -0.1292 -0.1492 0.137 Uiso 1 calc . . R
C44 C -0.7565(3) 0.0450(4) -0.1028(4) 0.093(2) Uani 1 d . . .
H44A H -0.7887 0.0714 -0.0819 0.111 Uiso 1 calc . . R
H44B H -0.7635 0.0264 -0.1551 0.111 Uiso 1 calc . . R
C45 C -0.7126(4) 0.1148(5) -0.1016(7) 0.150(4) Uani 1 d . . .
H45A H -0.6811 0.0888 -0.1246 0.180 Uiso 1 calc . . R
H45B H -0.7231 0.1672 -0.1319 0.180 Uiso 1 calc . . R
C46 C -0.7002(4) 0.1449(5) -0.0224(8) 0.178(5) Uani 1 d . . .
H46A H -0.7309 0.1742 0.0004 0.213 Uiso 1 calc . . R
H46B H -0.6711 0.1882 -0.0229 0.213 Uiso 1 calc . . R
C47 C -0.6849(4) 0.0607(6) 0.0236(7) 0.180(6) Uani 1 d . . .
H47A H -0.6782 0.0777 0.0764 0.216 Uiso 1 calc . . R
H47B H -0.6527 0.0343 0.0028 0.216 Uiso 1 calc . . R
C48 C -0.7298(4) -0.0093(5) 0.0203(5) 0.112(3) Uani 1 d . . .
H48A H -0.7199 -0.0631 0.0492 0.134 Uiso 1 calc . . R
H48B H -0.7615 0.0163 0.0434 0.134 Uiso 1 calc . . R
Cl2A Cl -0.8181(3) -0.0022(8) 0.1956(6) 0.123(4) Uani 0.50 d A 1 D
Cl3A Cl -0.84139(18) 0.14988(18) 0.1238(3) 0.154(2) Uani 0.75 d A 1 D
Cl2B Cl -0.8245(3) -0.0163(6) 0.1982(5) 0.101(3) Uani 0.50 d A 2 D
Cl3B Cl -0.8801(6) 0.1639(4) 0.1564(6) 0.118(5) Uani 0.25 d A 2 D
Cl1B Cl -0.9240(3) 0.0279(7) 0.2191(4) 0.162(4) Uani 0.50 d A 3 D
Cl1A Cl -0.9226(3) 0.0876(8) 0.2110(6) 0.202(7) Uani 0.50 d A 4 D


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.345(3) . ?
Tb1 O2 2.303(3) . ?
Tb1 O3 2.406(3) . ?
Tb1 O4 2.315(2) . ?
Tb1 O5 2.388(3) . ?
Tb1 O6 2.288(3) . ?
Tb1 N1 2.589(4) . ?
Tb1 N2 2.594(4) . ?
Cl4 C26 1.737(5) . ?
Cl5 C26 1.784(6) . ?
Cl6 C26 1.762(6) . ?
Cl7 C38 1.764(6) . ?
Cl8 C38 1.745(6) . ?
Cl9 C38 1.743(6) . ?
P2 O4 1.489(3) . ?
P2 N6 1.624(4) . ?
P2 N7 1.628(4) . ?
P2 N8 1.647(4) . ?
P1 O2 1.497(3) . ?
P1 N3 1.635(4) . ?
P1 N4 1.636(4) . ?
P1 N5 1.613(4) . ?
P3 O6 1.494(3) . ?
P3 N9 1.650(5) . ?
P3 N10 1.623(5) . ?
P3 N11 1.646(4) . ?
O1 C13 1.245(5) . ?
O3 C25 1.238(5) . ?
O5 C37 1.244(6) . ?
N1 C1 1.315(6) . ?
N1 C5 1.365(6) . ?
N2 C9 1.352(7) . ?
N2 C12 1.306(7) . ?
N3 C13 1.288(6) . ?
N4 C15 1.443(7) . ?
N4 C19 1.451(7) . ?
N5 C20 1.458(6) . ?
N5 C24 1.471(6) . ?
N6 C25 1.300(5) . ?
N7 C27 1.459(6) . ?
N7 C31 1.453(6) . ?
N8 C32 1.473(6) . ?
N8 C36 1.454(7) . ?
N9 C37 1.282(7) . ?
N10 C39 1.484(8) . ?
N10 C43 1.427(8) . ?
N11 C44 1.463(7) . ?
N11 C48 1.430(8) . ?
C1 C2 1.394(7) . ?
C2 C3 1.339(9) . ?
C3 C4 1.376(9) . ?
C4 C5 1.418(7) . ?
C4 C6 1.436(8) . ?
C5 C9 1.417(7) . ?
C6 C7 1.335(9) . ?
C7 C8 1.416(9) . ?
C8 C9 1.413(7) . ?
C8 C10 1.365(9) . ?
C10 C11 1.373(10) . ?
C11 C12 1.412(9) . ?
C13 C14 1.533(6) . ?
C14 Cl2A 1.740(5) . ?
C14 Cl3A 1.775(4) . ?
C14 Cl2B 1.737(4) . ?
C14 Cl3B 1.726(5) . ?
C14 Cl1B 1.764(5) . ?
C14 Cl1A 1.730(5) . ?
C15 C16 1.508(8) . ?
C16 C17 1.512(9) . ?
C17 C18 1.523(10) . ?
C18 C19 1.509(8) . ?
C20 C21 1.482(8) . ?
C21 C22 1.497(8) . ?
C22 C23 1.516(8) . ?
C23 C24 1.502(7) . ?
C25 C26 1.571(7) . ?
C27 C28 1.512(7) . ?
C28 C29 1.523(8) . ?
C29 C30 1.501(9) . ?
C30 C31 1.497(7) . ?
C32 C33 1.491(7) . ?
C33 C34 1.505(8) . ?
C34 C35 1.520(8) . ?
C35 C36 1.518(8) . ?
C37 C38 1.571(7) . ?
C39 C40 1.495(9) . ?
C40 C41 1.491(11) . ?
C41 C42 1.520(12) . ?
C42 C43 1.510(10) . ?
C44 C45 1.505(9) . ?
C45 C46 1.486(14) . ?
C46 C47 1.522(12) . ?
C47 C48 1.528(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O3 147.64(11) . . ?
O1 Tb1 O5 75.93(12) . . ?
O1 Tb1 N1 104.58(13) . . ?
O1 Tb1 N2 73.83(13) . . ?
O2 Tb1 O1 74.19(11) . . ?
O2 Tb1 O3 75.44(11) . . ?
O2 Tb1 O4 142.47(11) . . ?
O2 Tb1 O5 143.02(10) . . ?
O2 Tb1 N1 71.97(11) . . ?
O2 Tb1 N2 114.12(13) . . ?
O3 Tb1 N1 76.03(14) . . ?
O3 Tb1 N2 129.98(12) . . ?
O4 Tb1 O1 139.81(13) . . ?
O4 Tb1 O3 72.54(13) . . ?
O4 Tb1 O5 73.61(11) . . ?
O4 Tb1 N1 81.69(10) . . ?
O4 Tb1 N2 74.32(15) . . ?
O5 Tb1 O3 125.88(12) . . ?
O5 Tb1 N1 137.45(13) . . ?
O5 Tb1 N2 77.14(14) . . ?
O6 Tb1 O1 86.95(13) . . ?
O6 Tb1 O2 83.95(11) . . ?
O6 Tb1 O3 78.99(12) . . ?
O6 Tb1 O4 108.24(12) . . ?
O6 Tb1 O5 73.13(11) . . ?
O6 Tb1 N1 148.81(14) . . ?
O6 Tb1 N2 147.75(14) . . ?
N1 Tb1 N2 62.92(16) . . ?
O4 P2 N6 116.90(18) . . ?
O4 P2 N7 112.5(2) . . ?
O4 P2 N8 107.67(19) . . ?
N6 P2 N7 105.1(2) . . ?
N6 P2 N8 109.2(2) . . ?
N7 P2 N8 104.7(2) . . ?
O2 P1 N3 116.25(18) . . ?
O2 P1 N4 114.0(2) . . ?
O2 P1 N5 108.55(19) . . ?
N3 P1 N4 102.7(2) . . ?
N5 P1 N3 110.0(2) . . ?
N5 P1 N4 104.7(2) . . ?
O6 P3 N9 115.15(19) . . ?
O6 P3 N10 108.1(3) . . ?
O6 P3 N11 115.1(2) . . ?
N10 P3 N9 110.3(3) . . ?
N10 P3 N11 104.0(3) . . ?
N11 P3 N9 103.7(2) . . ?
C13 O1 Tb1 136.0(3) . . ?
P1 O2 Tb1 134.77(17) . . ?
C25 O3 Tb1 134.7(3) . . ?
P2 O4 Tb1 136.3(2) . . ?
C37 O5 Tb1 133.1(3) . . ?
P3 O6 Tb1 137.87(18) . . ?
C1 N1 Tb1 122.0(3) . . ?
C1 N1 C5 118.3(4) . . ?
C5 N1 Tb1 119.6(3) . . ?
C9 N2 Tb1 119.2(3) . . ?
C12 N2 Tb1 121.5(4) . . ?
C12 N2 C9 118.5(5) . . ?
C13 N3 P1 121.9(3) . . ?
C15 N4 P1 120.9(3) . . ?
C15 N4 C19 111.3(5) . . ?
C19 N4 P1 117.2(4) . . ?
C20 N5 P1 122.6(3) . . ?
C20 N5 C24 111.6(4) . . ?
C24 N5 P1 124.2(3) . . ?
C25 N6 P2 120.3(3) . . ?
C27 N7 P2 126.4(3) . . ?
C31 N7 P2 118.9(4) . . ?
C31 N7 C27 113.6(4) . . ?
C32 N8 P2 119.0(3) . . ?
C36 N8 P2 120.1(3) . . ?
C36 N8 C32 110.8(4) . . ?
C37 N9 P3 120.3(4) . . ?
C39 N10 P3 121.8(5) . . ?
C43 N10 P3 123.3(5) . . ?
C43 N10 C39 113.0(6) . . ?
C44 N11 P3 118.1(4) . . ?
C48 N11 P3 120.5(4) . . ?
C48 N11 C44 111.3(6) . . ?
N1 C1 C2 122.9(5) . . ?
C3 C2 C1 119.3(6) . . ?
C2 C3 C4 120.7(5) . . ?
C3 C4 C5 117.6(5) . . ?
C3 C4 C6 124.8(6) . . ?
C5 C4 C6 117.6(6) . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C9 117.9(4) . . ?
C9 C5 C4 120.8(5) . . ?
C7 C6 C4 121.6(6) . . ?
C6 C7 C8 121.4(6) . . ?
C9 C8 C7 119.7(6) . . ?
C10 C8 C7 122.7(6) . . ?
C10 C8 C9 117.6(6) . . ?
N2 C9 C5 118.6(4) . . ?
N2 C9 C8 122.6(5) . . ?
C8 C9 C5 118.8(5) . . ?
C8 C10 C11 120.1(6) . . ?
C10 C11 C12 118.7(7) . . ?
N2 C12 C11 122.4(7) . . ?
O1 C13 N3 132.2(4) . . ?
O1 C13 C14 113.1(4) . . ?
N3 C13 C14 114.6(4) . . ?
C13 C14 Cl2A 116.6(5) . . ?
C13 C14 Cl3A 109.4(3) . . ?
C13 C14 Cl2B 112.4(4) . . ?
C13 C14 Cl3B 117.7(4) . . ?
C13 C14 Cl1B 102.3(4) . . ?
C13 C14 Cl1A 113.2(4) . . ?
Cl2A C14 Cl3A 96.5(5) . . ?
Cl2A C14 Cl1B 102.6(6) . . ?
Cl2B C14 Cl2A 8.8(8) . . ?
Cl2B C14 Cl3A 105.3(4) . . ?
Cl2B C14 Cl1B 96.6(6) . . ?
Cl3B C14 Cl2A 118.0(6) . . ?
Cl3B C14 Cl3A 38.2(5) . . ?
Cl3B C14 Cl2B 125.3(6) . . ?
Cl3B C14 Cl1B 92.8(6) . . ?
Cl3B C14 Cl1A 63.5(6) . . ?
Cl1B C14 Cl3A 130.0(4) . . ?
Cl1A C14 Cl2A 116.8(6) . . ?
Cl1A C14 Cl3A 101.3(5) . . ?
Cl1A C14 Cl2B 114.3(6) . . ?
Cl1A C14 Cl1B 29.3(5) . . ?
N4 C15 C16 112.1(5) . . ?
C15 C16 C17 111.4(5) . . ?
C16 C17 C18 109.8(6) . . ?
C19 C18 C17 109.6(6) . . ?
N4 C19 C18 112.9(5) . . ?
N5 C20 C21 112.0(5) . . ?
C20 C21 C22 110.8(5) . . ?
C21 C22 C23 111.8(5) . . ?
C24 C23 C22 110.4(5) . . ?
N5 C24 C23 109.6(5) . . ?
O3 C25 N6 132.6(5) . . ?
O3 C25 C26 113.9(4) . . ?
N6 C25 C26 113.5(4) . . ?
Cl4 C26 Cl5 108.3(3) . . ?
Cl4 C26 Cl6 108.7(3) . . ?
Cl6 C26 Cl5 109.1(3) . . ?
C25 C26 Cl4 112.8(3) . . ?
C25 C26 Cl5 107.0(4) . . ?
C25 C26 Cl6 110.8(4) . . ?
N7 C27 C28 109.7(4) . . ?
C27 C28 C29 112.0(5) . . ?
C30 C29 C28 111.1(5) . . ?
C31 C30 C29 111.8(5) . . ?
N7 C31 C30 110.5(5) . . ?
N8 C32 C33 111.1(5) . . ?
C32 C33 C34 110.8(5) . . ?
C33 C34 C35 110.6(5) . . ?
C36 C35 C34 110.6(6) . . ?
N8 C36 C35 110.9(5) . . ?
O5 C37 N9 133.2(5) . . ?
O5 C37 C38 111.8(4) . . ?
N9 C37 C38 115.0(5) . . ?
Cl8 C38 Cl7 109.7(3) . . ?
Cl9 C38 Cl7 108.5(3) . . ?
Cl9 C38 Cl8 107.5(3) . . ?
C37 C38 Cl7 105.9(3) . . ?
C37 C38 Cl8 111.4(4) . . ?
C37 C38 Cl9 113.9(4) . . ?
N10 C39 C40 108.5(6) . . ?
C41 C40 C39 111.8(7) . . ?
C40 C41 C42 109.9(7) . . ?
C43 C42 C41 110.7(8) . . ?
N10 C43 C42 110.6(6) . . ?
N11 C44 C45 109.5(6) . . ?
C46 C45 C44 111.7(8) . . ?
C45 C46 C47 107.7(8) . . ?
C46 C47 C48 109.7(7) . . ?
N11 C48 C47 110.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C13 N3 15.0(9) . . . . ?
Tb1 O1 C13 C14 -167.9(3) . . . . ?
Tb1 O3 C25 N6 -19.3(9) . . . . ?
Tb1 O3 C25 C26 160.8(4) . . . . ?
Tb1 O5 C37 N9 28.9(8) . . . . ?
Tb1 O5 C37 C38 -155.1(3) . . . . ?
Tb1 N1 C1 C2 174.7(4) . . . . ?
Tb1 N1 C5 C4 -173.4(3) . . . . ?
Tb1 N1 C5 C9 8.0(5) . . . . ?
Tb1 N2 C9 C5 -12.7(6) . . . . ?
Tb1 N2 C9 C8 168.6(3) . . . . ?
Tb1 N2 C12 C11 -168.5(4) . . . . ?
P2 N6 C25 O3 -8.6(9) . . . . ?
P2 N6 C25 C26 171.3(4) . . . . ?
P2 N7 C27 C28 133.9(4) . . . . ?
P2 N7 C31 C30 -131.9(4) . . . . ?
P2 N8 C32 C33 -154.5(4) . . . . ?
P2 N8 C36 C35 155.9(5) . . . . ?
P1 N3 C13 O1 3.4(8) . . . . ?
P1 N3 C13 C14 -173.6(3) . . . . ?
P1 N4 C15 C16 160.2(5) . . . . ?
P1 N4 C19 C18 -157.4(5) . . . . ?
P1 N5 C20 C21 -134.9(5) . . . . ?
P1 N5 C24 C23 134.6(5) . . . . ?
P3 N9 C37 O5 1.2(8) . . . . ?
P3 N9 C37 C38 -174.8(3) . . . . ?
P3 N10 C39 C40 135.5(5) . . . . ?
P3 N10 C43 C42 -136.3(6) . . . . ?
P3 N11 C44 C45 -155.2(6) . . . . ?
P3 N11 C48 C47 155.6(6) . . . . ?
O1 Tb1 O2 P1 21.7(3) . . . . ?
O1 Tb1 O3 C25 -153.8(4) . . . . ?
O1 Tb1 O4 P2 160.5(3) . . . . ?
O1 Tb1 O5 C37 -120.0(4) . . . . ?
O1 Tb1 O6 P3 88.9(3) . . . . ?
O1 Tb1 N1 C1 111.9(4) . . . . ?
O1 Tb1 N1 C5 -72.7(3) . . . . ?
O1 Tb1 N2 C9 127.8(4) . . . . ?
O1 Tb1 N2 C12 -61.9(4) . . . . ?
O1 C13 C14 Cl2A 30.2(7) . . . . ?
O1 C13 C14 Cl3A 138.3(4) . . . . ?
O1 C13 C14 Cl2B 21.7(6) . . . . ?
O1 C13 C14 Cl3B 179.2(7) . . . . ?
O1 C13 C14 Cl1B -80.9(5) . . . . ?
O1 C13 C14 Cl1A -109.6(6) . . . . ?
O2 Tb1 O1 C13 -21.8(5) . . . . ?
O2 Tb1 O3 C25 -133.1(5) . . . . ?
O2 Tb1 O4 P2 12.5(5) . . . . ?
O2 Tb1 O5 C37 -83.1(4) . . . . ?
O2 Tb1 O6 P3 163.3(3) . . . . ?
O2 Tb1 N1 C1 44.2(3) . . . . ?
O2 Tb1 N1 C5 -140.3(3) . . . . ?
O2 Tb1 N2 C9 63.9(4) . . . . ?
O2 Tb1 N2 C12 -125.7(4) . . . . ?
O2 P1 N3 C13 -2.4(5) . . . . ?
O2 P1 N4 C15 84.6(5) . . . . ?
O2 P1 N4 C19 -56.9(5) . . . . ?
O2 P1 N5 C20 -175.3(5) . . . . ?
O2 P1 N5 C24 -10.7(5) . . . . ?
O3 Tb1 O1 C13 -1.0(6) . . . . ?
O3 Tb1 O2 P1 -146.9(3) . . . . ?
O3 Tb1 O4 P2 -20.1(3) . . . . ?
O3 Tb1 O5 C37 33.3(4) . . . . ?
O3 Tb1 O6 P3 -120.4(3) . . . . ?
O3 Tb1 N1 C1 -34.7(4) . . . . ?
O3 Tb1 N1 C5 140.7(3) . . . . ?
O3 Tb1 N2 C9 -27.0(4) . . . . ?
O3 Tb1 N2 C12 143.4(4) . . . . ?
O3 C25 C26 Cl4 -12.0(6) . . . . ?
O3 C25 C26 Cl5 107.0(4) . . . . ?
O3 C25 C26 Cl6 -134.1(4) . . . . ?
O4 Tb1 O1 C13 177.8(4) . . . . ?
O4 Tb1 O2 P1 -179.0(2) . . . . ?
O4 Tb1 O3 C25 27.0(5) . . . . ?
O4 Tb1 O5 C37 86.6(4) . . . . ?
O4 Tb1 O6 P3 -53.1(3) . . . . ?
O4 Tb1 N1 C1 -108.7(4) . . . . ?
O4 Tb1 N1 C5 66.7(3) . . . . ?
O4 Tb1 N2 C9 -77.1(4) . . . . ?
O4 Tb1 N2 C12 93.3(4) . . . . ?
O4 P2 N6 C25 13.4(5) . . . . ?
O4 P2 N7 C27 116.6(4) . . . . ?
O4 P2 N7 C31 -50.9(4) . . . . ?
O4 P2 N8 C32 177.6(4) . . . . ?
O4 P2 N8 C36 -40.2(5) . . . . ?
O5 Tb1 O1 C13 136.1(5) . . . . ?
O5 Tb1 O2 P1 -15.5(4) . . . . ?
O5 Tb1 O3 C25 80.7(5) . . . . ?
O5 Tb1 O4 P2 -157.3(4) . . . . ?
O5 Tb1 O6 P3 12.7(3) . . . . ?
O5 Tb1 N1 C1 -163.2(3) . . . . ?
O5 Tb1 N1 C5 12.3(4) . . . . ?
O5 Tb1 N2 C9 -153.4(4) . . . . ?
O5 Tb1 N2 C12 17.0(4) . . . . ?
O5 C37 C38 Cl7 -84.3(4) . . . . ?
O5 C37 C38 Cl8 34.9(5) . . . . ?
O5 C37 C38 Cl9 156.6(4) . . . . ?
O6 Tb1 O1 C13 62.8(5) . . . . ?
O6 Tb1 O2 P1 -66.8(3) . . . . ?
O6 Tb1 O3 C25 140.3(5) . . . . ?
O6 Tb1 O4 P2 -91.8(3) . . . . ?
O6 Tb1 O5 C37 -28.9(4) . . . . ?
O6 Tb1 N1 C1 3.0(5) . . . . ?
O6 Tb1 N1 C5 178.4(3) . . . . ?
O6 Tb1 N2 C9 -176.5(3) . . . . ?
O6 Tb1 N2 C12 -6.2(6) . . . . ?
O6 P3 N9 C37 -15.8(5) . . . . ?
O6 P3 N10 C39 -17.3(5) . . . . ?
O6 P3 N10 C43 179.1(5) . . . . ?
O6 P3 N11 C44 -56.0(5) . . . . ?
O6 P3 N11 C48 86.4(6) . . . . ?
N1 Tb1 O1 C13 -87.8(5) . . . . ?
N1 Tb1 O2 P1 133.3(3) . . . . ?
N1 Tb1 O3 C25 -58.5(5) . . . . ?
N1 Tb1 O4 P2 57.7(3) . . . . ?
N1 Tb1 O5 C37 143.7(4) . . . . ?
N1 Tb1 O6 P3 -157.6(2) . . . . ?
N1 Tb1 N2 C9 11.5(3) . . . . ?
N1 Tb1 N2 C12 -178.1(5) . . . . ?
N1 C1 C2 C3 -0.9(9) . . . . ?
N1 C5 C9 N2 3.2(6) . . . . ?
N1 C5 C9 C8 -178.1(4) . . . . ?
N2 Tb1 O1 C13 -143.4(5) . . . . ?
N2 Tb1 O2 P1 85.4(3) . . . . ?
N2 Tb1 O3 C25 -23.7(5) . . . . ?
N2 Tb1 O4 P2 121.8(3) . . . . ?
N2 Tb1 O5 C37 163.8(4) . . . . ?
N2 Tb1 O6 P3 36.3(4) . . . . ?
N2 Tb1 N1 C1 174.7(4) . . . . ?
N2 Tb1 N1 C5 -9.8(3) . . . . ?
N3 P1 O2 Tb1 -16.6(4) . . . . ?
N3 P1 N4 C15 -42.1(5) . . . . ?
N3 P1 N4 C19 176.5(4) . . . . ?
N3 P1 N5 C20 -47.1(5) . . . . ?
N3 P1 N5 C24 117.4(5) . . . . ?
N3 C13 C14 Cl2A -152.2(6) . . . . ?
N3 C13 C14 Cl3A -44.1(5) . . . . ?
N3 C13 C14 Cl2B -160.7(5) . . . . ?
N3 C13 C14 Cl3B -3.2(8) . . . . ?
N3 C13 C14 Cl1B 96.7(5) . . . . ?
N3 C13 C14 Cl1A 68.0(7) . . . . ?
N4 P1 O2 Tb1 -135.8(3) . . . . ?
N4 P1 N3 C13 122.7(4) . . . . ?
N4 P1 N5 C20 62.6(5) . . . . ?
N4 P1 N5 C24 -132.8(5) . . . . ?
N4 C15 C16 C17 55.4(8) . . . . ?
N5 P1 O2 Tb1 107.9(3) . . . . ?
N5 P1 N3 C13 -126.2(4) . . . . ?
N5 P1 N4 C15 -157.0(5) . . . . ?
N5 P1 N4 C19 61.5(5) . . . . ?
N5 C20 C21 C22 -54.5(8) . . . . ?
N6 P2 O4 Tb1 8.2(4) . . . . ?
N6 P2 N7 C27 -11.6(5) . . . . ?
N6 P2 N7 C31 -179.1(4) . . . . ?
N6 P2 N8 C32 -54.5(4) . . . . ?
N6 P2 N8 C36 87.7(5) . . . . ?
N6 C25 C26 Cl4 168.1(4) . . . . ?
N6 C25 C26 Cl5 -72.9(5) . . . . ?
N6 C25 C26 Cl6 46.0(6) . . . . ?
N7 P2 O4 Tb1 -113.6(3) . . . . ?
N7 P2 N6 C25 139.0(4) . . . . ?
N7 P2 N8 C32 57.7(4) . . . . ?
N7 P2 N8 C36 -160.1(4) . . . . ?
N7 C27 C28 C29 53.3(7) . . . . ?
N8 P2 O4 Tb1 131.6(3) . . . . ?
N8 P2 N6 C25 -109.1(4) . . . . ?
N8 P2 N7 C27 -126.7(4) . . . . ?
N8 P2 N7 C31 65.8(4) . . . . ?
N8 C32 C33 C34 -57.2(7) . . . . ?
N9 P3 O6 Tb1 2.3(4) . . . . ?
N9 P3 N10 C39 109.4(5) . . . . ?
N9 P3 N10 C43 -54.2(6) . . . . ?
N9 P3 N11 C44 177.3(5) . . . . ?
N9 P3 N11 C48 -40.2(7) . . . . ?
N9 C37 C38 Cl7 92.6(5) . . . . ?
N9 C37 C38 Cl8 -148.3(4) . . . . ?
N9 C37 C38 Cl9 -26.5(6) . . . . ?
N10 P3 O6 Tb1 126.1(3) . . . . ?
N10 P3 N9 C37 -138.5(4) . . . . ?
N10 P3 N11 C44 62.0(5) . . . . ?
N10 P3 N11 C48 -155.5(6) . . . . ?
N10 C39 C40 C41 57.4(9) . . . . ?
N11 P3 O6 Tb1 -118.2(3) . . . . ?
N11 P3 N9 C37 110.8(4) . . . . ?
N11 P3 N10 C39 -140.0(5) . . . . ?
N11 P3 N10 C43 56.4(6) . . . . ?
N11 C44 C45 C46 -59.0(11) . . . . ?
C1 N1 C5 C4 2.2(7) . . . . ?
C1 N1 C5 C9 -176.4(4) . . . . ?
C1 C2 C3 C4 1.3(10) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C2 C3 C4 C6 -179.9(6) . . . . ?
C3 C4 C5 N1 -1.8(7) . . . . ?
C3 C4 C5 C9 176.7(5) . . . . ?
C3 C4 C6 C7 -179.0(6) . . . . ?
C4 C5 C9 N2 -175.4(4) . . . . ?
C4 C5 C9 C8 3.3(7) . . . . ?
C4 C6 C7 C8 1.2(9) . . . . ?
C5 N1 C1 C2 -0.8(8) . . . . ?
C5 C4 C6 C7 1.1(8) . . . . ?
C6 C4 C5 N1 178.2(4) . . . . ?
C6 C4 C5 C9 -3.3(7) . . . . ?
C6 C7 C8 C9 -1.2(9) . . . . ?
C6 C7 C8 C10 176.1(6) . . . . ?
C7 C8 C9 N2 177.6(5) . . . . ?
C7 C8 C9 C5 -1.1(7) . . . . ?
C7 C8 C10 C11 -175.5(6) . . . . ?
C8 C10 C11 C12 -2.0(10) . . . . ?
C9 N2 C12 C11 1.9(8) . . . . ?
C9 C8 C10 C11 1.8(9) . . . . ?
C10 C8 C9 N2 0.2(8) . . . . ?
C10 C8 C9 C5 -178.5(5) . . . . ?
C10 C11 C12 N2 0.1(10) . . . . ?
C12 N2 C9 C5 176.6(4) . . . . ?
C12 N2 C9 C8 -2.1(7) . . . . ?
C15 N4 C19 C18 57.6(7) . . . . ?
C15 C16 C17 C18 -53.8(8) . . . . ?
C16 C17 C18 C19 53.7(7) . . . . ?
C17 C18 C19 N4 -56.4(8) . . . . ?
C19 N4 C15 C16 -56.3(7) . . . . ?
C20 N5 C24 C23 -59.3(7) . . . . ?
C20 C21 C22 C23 52.3(9) . . . . ?
C21 C22 C23 C24 -53.9(8) . . . . ?
C22 C23 C24 N5 56.4(7) . . . . ?
C24 N5 C20 C21 58.8(7) . . . . ?
C27 N7 C31 C30 59.1(6) . . . . ?
C27 C28 C29 C30 -51.3(7) . . . . ?
C28 C29 C30 C31 51.7(7) . . . . ?
C29 C30 C31 N7 -54.9(7) . . . . ?
C31 N7 C27 C28 -58.0(6) . . . . ?
C32 N8 C36 C35 -59.0(7) . . . . ?
C32 C33 C34 C35 53.8(8) . . . . ?
C33 C34 C35 C36 -52.9(9) . . . . ?
C34 C35 C36 N8 55.8(8) . . . . ?
C36 N8 C32 C33 60.0(6) . . . . ?
C39 N10 C43 C42 58.8(9) . . . . ?
C39 C40 C41 C42 -56.0(10) . . . . ?
C40 C41 C42 C43 53.6(9) . . . . ?
C41 C42 C43 N10 -55.1(10) . . . . ?
C43 N10 C39 C40 -59.4(8) . . . . ?
C44 N11 C48 C47 -59.6(9) . . . . ?
C44 C45 C46 C47 58.0(12) . . . . ?
C45 C46 C47 C48 -56.7(13) . . . . ?
C46 C47 C48 N11 58.6(12) . . . . ?
C48 N11 C44 C45 59.1(9) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kiev211lt
_database_code_depnum_ccdc_archive 'CCDC 1009970'
_audit_update_record             
;
2014-06-24 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_date             2014-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4796)
;

_iucr_compatibility_tag          ACTA95
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H68 Cl9 Eu N11 O6 P3'
_chemical_formula_sum            'C48 H68 Cl9 Eu N11 O6 P3'
_chemical_formula_weight         1459.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9794(4)
_cell_length_b                   13.0092(4)
_cell_length_c                   22.3615(8)
_cell_angle_alpha                95.215(3)
_cell_angle_beta                 97.454(3)
_cell_angle_gamma                99.695(3)
_cell_volume                     3100.88(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4210
_cell_measurement_theta_min      3.2290
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27349
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0349150000
_diffrn_orient_matrix_UB_12      0.0512024000
_diffrn_orient_matrix_UB_13      0.0003234000
_diffrn_orient_matrix_UB_21      -0.0068232000
_diffrn_orient_matrix_UB_22      0.0116894000
_diffrn_orient_matrix_UB_23      0.0308592000
_diffrn_orient_matrix_UB_31      0.0559085000
_diffrn_orient_matrix_UB_32      -0.0185048000
_diffrn_orient_matrix_UB_33      0.0092061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11043
_reflns_number_total             14208
_reflns_odcompleteness_completeness 87.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.34
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         14208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Eu1 Eu 0.991829(16) 0.713375(13) 0.756107(9) 0.01676(5) Uani 1 d . . .
Cl1 Cl 0.72412(11) 0.79193(10) 0.50367(6) 0.0491(3) Uani 1 d . . .
Cl2 Cl 0.61323(10) 0.80848(10) 0.61346(6) 0.0482(3) Uani 1 d . . .
Cl3 Cl 0.65640(9) 0.60949(9) 0.56189(5) 0.0397(3) Uani 1 d . . .
Cl7 Cl 0.81503(9) 1.10799(7) 0.84252(5) 0.0276(2) Uani 1 d . . .
Cl8 Cl 0.68515(9) 0.92038(7) 0.88322(5) 0.0275(2) Uani 1 d . . .
Cl9 Cl 0.68208(8) 0.93927(7) 0.75494(5) 0.0263(2) Uani 1 d . . .
P1 P 0.78215(9) 0.48918(7) 0.78738(5) 0.0204(2) Uani 1 d . . .
P2 P 1.11622(9) 0.91599(7) 0.88054(5) 0.0205(2) Uani 1 d . . .
P3 P 1.06755(9) 0.87766(7) 0.64063(5) 0.0214(2) Uani 1 d . . .
O1 O 1.0863(2) 0.84226(18) 0.70247(12) 0.0223(6) Uani 1 d . . .
O2 O 0.8405(2) 0.72834(19) 0.66704(12) 0.0237(6) Uani 1 d . . .
O3 O 0.8108(2) 0.58626(17) 0.75625(12) 0.0194(6) Uani 1 d . . .
O4 O 1.0521(2) 0.58771(18) 0.82081(13) 0.0237(6) Uani 1 d . . .
O5 O 1.1207(2) 0.82226(18) 0.83615(12) 0.0216(6) Uani 1 d . . .
O6 O 0.8693(2) 0.82637(18) 0.79849(13) 0.0244(6) Uani 1 d . . .
N1 N 1.2173(3) 0.6825(2) 0.74058(15) 0.0205(7) Uani 1 d . . .
N2 N 1.0095(3) 0.5724(2) 0.66898(15) 0.0219(7) Uani 1 d . . .
N4 N 0.9014(3) 0.4348(2) 0.81041(15) 0.0216(7) Uani 1 d . . .
N5 N 0.6865(3) 0.3906(2) 0.74506(16) 0.0260(8) Uani 1 d . . .
N6 N 0.7076(3) 0.5169(2) 0.84378(16) 0.0270(8) Uani 1 d . . .
N7 N 0.9378(3) 0.8222(2) 0.59615(15) 0.0256(7) Uani 1 d . . .
N8 N 1.1785(3) 0.8621(2) 0.59997(15) 0.0232(7) Uani 1 d . . .
N9 N 1.0706(3) 1.0061(2) 0.65001(15) 0.0219(7) Uani 1 d . . .
N10 N 0.9862(3) 0.9632(2) 0.86844(14) 0.0196(7) Uani 1 d . . .
N11 N 1.2376(3) 1.0066(2) 0.87673(15) 0.0246(7) Uani 1 d . . .
N12 N 1.1318(3) 0.8981(2) 0.95234(15) 0.0247(7) Uani 1 d . . .
C1 C 1.3188(3) 0.7328(3) 0.7769(2) 0.0256(9) Uani 1 d . . .
H1 H 1.3091 0.7742 0.8115 0.031 Uiso 1 calc . . R
C2 C 1.4416(3) 0.7266(3) 0.7655(2) 0.0301(10) Uani 1 d . . .
H2 H 1.5105 0.7638 0.7920 0.036 Uiso 1 calc . . R
C3 C 1.4574(4) 0.6657(3) 0.7155(2) 0.0325(11) Uani 1 d . . .
H3 H 1.5374 0.6614 0.7073 0.039 Uiso 1 calc . . R
C4 C 1.3521(4) 0.6091(3) 0.6760(2) 0.0291(10) Uani 1 d . . .
C5 C 1.2333(3) 0.6200(3) 0.69088(18) 0.0210(8) Uani 1 d . . .
C6 C 1.3595(4) 0.5419(3) 0.6234(2) 0.0396(12) Uani 1 d . . .
H6 H 1.4377 0.5348 0.6137 0.047 Uiso 1 calc . . R
C7 C 1.2577(4) 0.4888(3) 0.5876(2) 0.0381(11) Uani 1 d . . .
H7 H 1.2665 0.4464 0.5532 0.046 Uiso 1 calc . . R
C8 C 1.1345(4) 0.4957(3) 0.60107(19) 0.0288(9) Uani 1 d . . .
C9 C 1.1229(4) 0.5617(3) 0.65272(18) 0.0239(9) Uani 1 d . . .
C10 C 1.0248(4) 0.4410(3) 0.5657(2) 0.0332(10) Uani 1 d . . .
H10 H 1.0290 0.3973 0.5311 0.040 Uiso 1 calc . . R
C11 C 0.9118(4) 0.4513(3) 0.5817(2) 0.0351(11) Uani 1 d . . .
H11 H 0.8383 0.4152 0.5583 0.042 Uiso 1 calc . . R
C12 C 0.9084(4) 0.5172(3) 0.63408(18) 0.0267(9) Uani 1 d . . .
H12 H 0.8308 0.5228 0.6452 0.032 Uiso 1 calc . . R
C13 C 1.0129(3) 0.4914(3) 0.82339(18) 0.0217(8) Uani 1 d A . .
C14 C 1.1194(3) 0.4298(3) 0.8449(2) 0.0261(9) Uani 1 d . . .
C15 C 0.7282(4) 0.3076(3) 0.7091(2) 0.0319(10) Uani 1 d . . .
H15A H 0.8073 0.2954 0.7293 0.038 Uiso 1 calc . . R
H15B H 0.7409 0.3292 0.6697 0.038 Uiso 1 calc . . R
C16 C 0.6320(4) 0.2069(3) 0.7011(2) 0.0402(12) Uani 1 d . . .
H16A H 0.6249 0.1821 0.7403 0.048 Uiso 1 calc . . R
H16B H 0.6593 0.1534 0.6757 0.048 Uiso 1 calc . . R
C17 C 0.5048(4) 0.2246(3) 0.6721(2) 0.0436(13) Uani 1 d . . .
H17A H 0.5092 0.2410 0.6309 0.052 Uiso 1 calc . . R
H17B H 0.4433 0.1610 0.6704 0.052 Uiso 1 calc . . R
C18 C 0.4650(4) 0.3145(3) 0.7087(2) 0.0436(13) Uani 1 d . . .
H18A H 0.4495 0.2942 0.7481 0.052 Uiso 1 calc . . R
H18B H 0.3880 0.3295 0.6877 0.052 Uiso 1 calc . . R
C19 C 0.5665(4) 0.4125(3) 0.7171(2) 0.0366(11) Uani 1 d . . .
H19A H 0.5756 0.4370 0.6779 0.044 Uiso 1 calc . . R
H19B H 0.5422 0.4677 0.7425 0.044 Uiso 1 calc . . R
C20 C 0.7041(4) 0.6244(3) 0.8681(2) 0.0346(11) Uani 1 d . . .
H20A H 0.7114 0.6699 0.8362 0.041 Uiso 1 calc . . R
H20B H 0.7743 0.6493 0.9000 0.041 Uiso 1 calc . . R
C21 C 0.5840(4) 0.6293(3) 0.8930(2) 0.0384(12) Uani 1 d . . .
H21A H 0.5148 0.6122 0.8599 0.046 Uiso 1 calc . . R
H21B H 0.5859 0.7004 0.9110 0.046 Uiso 1 calc . . R
C22 C 0.5630(4) 0.5543(3) 0.9403(2) 0.0345(11) Uani 1 d . . .
H22A H 0.6276 0.5748 0.9753 0.041 Uiso 1 calc . . R
H22B H 0.4827 0.5563 0.9536 0.041 Uiso 1 calc . . R
C23 C 0.5665(4) 0.4446(3) 0.9128(2) 0.0443(13) Uani 1 d . . .
H23A H 0.4967 0.4219 0.8804 0.053 Uiso 1 calc . . R
H23B H 0.5582 0.3968 0.9435 0.053 Uiso 1 calc . . R
C24 C 0.6878(5) 0.4408(3) 0.8878(2) 0.0476(14) Uani 1 d . . .
H24A H 0.7569 0.4562 0.9209 0.057 Uiso 1 calc . . R
H24B H 0.6857 0.3708 0.8682 0.057 Uiso 1 calc . . R
C25 C 0.8464(3) 0.7670(3) 0.61806(19) 0.0234(9) Uani 1 d . . .
C26 C 0.7180(3) 0.7474(3) 0.57486(18) 0.0264(9) Uani 1 d . . .
C27 C 1.1652(4) 0.7877(3) 0.54555(19) 0.0300(10) Uani 1 d . . .
H27A H 1.0773 0.7626 0.5305 0.036 Uiso 1 calc . . R
H27B H 1.2027 0.7278 0.5554 0.036 Uiso 1 calc . . R
C28 C 1.2284(4) 0.8403(3) 0.49696(19) 0.0324(10) Uani 1 d . . .
H28A H 1.2228 0.7893 0.4618 0.039 Uiso 1 calc . . R
H28B H 1.1854 0.8958 0.4844 0.039 Uiso 1 calc . . R
C29 C 1.3640(4) 0.8858(3) 0.5200(2) 0.0359(11) Uani 1 d . . .
H29A H 1.4000 0.9245 0.4894 0.043 Uiso 1 calc . . R
H29B H 1.4097 0.8293 0.5271 0.043 Uiso 1 calc . . R
C30 C 1.3769(3) 0.9586(3) 0.57853(19) 0.0289(9) Uani 1 d . . .
H30A H 1.4648 0.9809 0.5947 0.035 Uiso 1 calc . . R
H30B H 1.3429 1.0207 0.5699 0.035 Uiso 1 calc . . R
C31 C 1.3098(3) 0.9057(3) 0.62580(19) 0.0279(9) Uani 1 d . . .
H31A H 1.3513 0.8498 0.6391 0.034 Uiso 1 calc . . R
H31B H 1.3124 0.9563 0.6608 0.034 Uiso 1 calc . . R
C32 C 1.0521(4) 1.0584(3) 0.59476(19) 0.0284(9) Uani 1 d . . .
H32A H 0.9652 1.0397 0.5764 0.034 Uiso 1 calc . . R
H32B H 1.1025 1.0338 0.5658 0.034 Uiso 1 calc . . R
C33 C 1.0876(4) 1.1765(3) 0.6084(2) 0.0357(11) Uani 1 d . . .
H33A H 1.0709 1.2088 0.5714 0.043 Uiso 1 calc . . R
H33B H 1.1762 1.1961 0.6235 0.043 Uiso 1 calc . . R
C34 C 1.0123(5) 1.2162(3) 0.6559(2) 0.0401(12) Uani 1 d . . .
H34A H 1.0405 1.2911 0.6671 0.048 Uiso 1 calc . . R
H34B H 0.9246 1.2044 0.6389 0.048 Uiso 1 calc . . R
C35 C 1.0290(4) 1.1593(3) 0.7115(2) 0.0395(11) Uani 1 d . . .
H35A H 0.9764 1.1812 0.7401 0.047 Uiso 1 calc . . R
H35B H 1.1151 1.1778 0.7310 0.047 Uiso 1 calc . . R
C36 C 0.9951(4) 1.0417(3) 0.69495(19) 0.0313(10) Uani 1 d . . .
H36A H 1.0091 1.0070 0.7312 0.038 Uiso 1 calc . . R
H36B H 0.9072 1.0225 0.6784 0.038 Uiso 1 calc . . R
C37 C 0.8902(3) 0.9134(3) 0.83075(17) 0.0196(8) Uani 1 d . . .
C38 C 0.7744(3) 0.9701(3) 0.82677(17) 0.0189(8) Uani 1 d . . .
C39 C 1.2730(4) 1.0267(3) 0.8171(2) 0.0312(10) Uani 1 d . . .
H39A H 1.2313 1.0808 0.8013 0.037 Uiso 1 calc . . R
H39B H 1.2472 0.9633 0.7888 0.037 Uiso 1 calc . . R
C40 C 1.4140(4) 1.0618(3) 0.8234(2) 0.0437(13) Uani 1 d . . .
H40A H 1.4369 1.0784 0.7844 0.052 Uiso 1 calc . . R
H40B H 1.4552 1.0052 0.8358 0.052 Uiso 1 calc . . R
C41 C 1.4575(4) 1.1583(4) 0.8703(3) 0.0516(14) Uani 1 d . . .
H41A H 1.5480 1.1752 0.8767 0.062 Uiso 1 calc . . R
H41B H 1.4262 1.2178 0.8550 0.062 Uiso 1 calc . . R
C42 C 1.4117(4) 1.1395(3) 0.9301(2) 0.0432(13) Uani 1 d . . .
H42A H 1.4335 1.2041 0.9575 0.052 Uiso 1 calc . . R
H42B H 1.4530 1.0872 0.9483 0.052 Uiso 1 calc . . R
C43 C 1.2716(4) 1.1022(3) 0.9214(2) 0.0314(10) Uani 1 d . . .
H43A H 1.2453 1.0865 0.9599 0.038 Uiso 1 calc . . R
H43B H 1.2294 1.1570 0.9069 0.038 Uiso 1 calc . . R
C44 C 1.2460(3) 0.8651(3) 0.97910(19) 0.0287(9) Uani 1 d . . .
H44A H 1.2687 0.8970 1.0209 0.034 Uiso 1 calc . . R
H44B H 1.3136 0.8900 0.9571 0.034 Uiso 1 calc . . R
C45 C 1.2305(4) 0.7468(3) 0.9776(2) 0.0372(11) Uani 1 d . . .
H45A H 1.3056 0.7289 0.9987 0.045 Uiso 1 calc . . R
H45B H 1.2189 0.7151 0.9358 0.045 Uiso 1 calc . . R
C46 C 1.1186(4) 0.7029(3) 1.0075(2) 0.0378(11) Uani 1 d . . .
H46A H 1.1051 0.6268 1.0022 0.045 Uiso 1 calc . . R
H46B H 1.1354 0.7262 1.0507 0.045 Uiso 1 calc . . R
C47 C 1.0019(4) 0.7400(3) 0.9794(2) 0.0419(12) Uani 1 d . . .
H47A H 0.9794 0.7092 0.9374 0.050 Uiso 1 calc . . R
H47B H 0.9331 0.7163 1.0009 0.050 Uiso 1 calc . . R
C48 C 1.0227(4) 0.8582(3) 0.9819(2) 0.0363(11) Uani 1 d . . .
H48A H 0.9486 0.8791 0.9617 0.044 Uiso 1 calc . . R
H48B H 1.0365 0.8890 1.0240 0.044 Uiso 1 calc . . R
Cl4 Cl 1.21345(10) 0.42417(8) 0.78557(6) 0.0425(3) Uani 1 d A 1 .
Cl5 Cl 1.06393(9) 0.30141(7) 0.85935(5) 0.0303(2) Uani 1 d A 1 .
Cl6 Cl 1.21356(12) 0.49787(9) 0.91093(6) 0.0551(4) Uani 1 d A 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
Eu1 O1 2.330(3) . ?
Eu1 O2 2.467(3) . ?
Eu1 O3 2.363(2) . ?
Eu1 O4 2.398(3) . ?
Eu1 O5 2.328(2) . ?
Eu1 O6 2.369(2) . ?
Eu1 N1 2.635(3) . ?
Eu1 N2 2.601(3) . ?
Cl1 C26 1.748(4) . ?
Cl2 C26 1.772(4) . ?
Cl3 C26 1.790(4) . ?
Cl7 C38 1.765(3) . ?
Cl8 C38 1.797(4) . ?
Cl9 C38 1.758(4) . ?
P1 O3 1.504(3) . ?
P1 N4 1.637(3) . ?
P1 N5 1.647(3) . ?
P1 N6 1.636(3) . ?
P2 O5 1.512(2) . ?
P2 N10 1.648(3) . ?
P2 N11 1.641(3) . ?
P2 N12 1.634(4) . ?
P3 O1 1.497(3) . ?
P3 N7 1.642(3) . ?
P3 N8 1.640(3) . ?
P3 N9 1.659(3) . ?
O2 C25 1.251(5) . ?
O4 C13 1.264(4) . ?
O6 C37 1.255(4) . ?
N1 C1 1.324(5) . ?
N1 C5 1.365(4) . ?
N2 C9 1.366(4) . ?
N2 C12 1.327(5) . ?
N4 C13 1.301(4) . ?
N5 C15 1.458(4) . ?
N5 C19 1.468(5) . ?
N6 C20 1.463(4) . ?
N6 C24 1.467(5) . ?
N7 C25 1.308(5) . ?
N8 C27 1.460(4) . ?
N8 C31 1.477(4) . ?
N9 C32 1.471(5) . ?
N9 C36 1.474(4) . ?
N10 C37 1.296(4) . ?
N11 C39 1.470(5) . ?
N11 C43 1.485(4) . ?
N12 C44 1.465(5) . ?
N12 C48 1.484(5) . ?
C1 C2 1.418(5) . ?
C2 C3 1.358(6) . ?
C3 C4 1.411(6) . ?
C4 C5 1.413(5) . ?
C4 C6 1.418(6) . ?
C5 C9 1.441(5) . ?
C6 C7 1.332(6) . ?
C7 C8 1.439(5) . ?
C8 C9 1.409(5) . ?
C8 C10 1.394(6) . ?
C10 C11 1.360(6) . ?
C11 C12 1.395(5) . ?
C13 C14 1.574(5) . ?
C14 Cl4 1.788(4) . ?
C14 Cl5 1.752(4) . ?
C14 Cl6 1.758(4) . ?
C15 C16 1.518(5) . ?
C16 C17 1.525(6) . ?
C17 C18 1.522(5) . ?
C18 C19 1.526(5) . ?
C20 C21 1.505(5) . ?
C21 C22 1.517(6) . ?
C22 C23 1.510(5) . ?
C23 C24 1.516(5) . ?
C25 C26 1.571(5) . ?
C27 C28 1.517(6) . ?
C28 C29 1.511(5) . ?
C29 C30 1.522(5) . ?
C30 C31 1.516(6) . ?
C32 C33 1.513(5) . ?
C33 C34 1.532(5) . ?
C34 C35 1.511(6) . ?
C35 C36 1.513(5) . ?
C37 C38 1.571(5) . ?
C39 C40 1.522(5) . ?
C40 C41 1.527(6) . ?
C41 C42 1.514(7) . ?
C42 C43 1.515(5) . ?
C44 C45 1.516(5) . ?
C45 C46 1.526(6) . ?
C46 C47 1.525(6) . ?
C47 C48 1.511(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
P1 Eu1 P3 143.87(2) . . ?
O1 Eu1 P1 159.89(7) . . ?
O1 Eu1 P3 16.05(7) . . ?
O1 Eu1 O2 72.16(9) . . ?
O1 Eu1 O3 144.45(9) . . ?
O1 Eu1 O4 138.46(8) . . ?
O1 Eu1 O6 92.76(9) . . ?
O1 Eu1 N1 69.77(9) . . ?
O1 Eu1 N2 88.87(9) . . ?
O2 Eu1 P1 89.09(6) . . ?
O2 Eu1 P3 56.89(6) . . ?
O2 Eu1 N1 119.45(9) . . ?
O2 Eu1 N2 71.71(9) . . ?
O3 Eu1 P1 17.44(6) . . ?
O3 Eu1 P3 128.70(7) . . ?
O3 Eu1 O2 72.37(9) . . ?
O3 Eu1 O4 73.39(8) . . ?
O3 Eu1 O6 82.28(8) . . ?
O3 Eu1 N1 128.15(8) . . ?
O3 Eu1 N2 77.93(9) . . ?
O4 Eu1 P1 55.96(6) . . ?
O4 Eu1 P3 147.84(6) . . ?
O4 Eu1 O2 141.31(8) . . ?
O4 Eu1 N1 70.72(9) . . ?
O4 Eu1 N2 84.04(9) . . ?
O5 Eu1 P1 119.48(7) . . ?
O5 Eu1 P3 95.91(7) . . ?
O5 Eu1 O1 80.35(9) . . ?
O5 Eu1 O2 138.69(8) . . ?
O5 Eu1 O3 130.22(9) . . ?
O5 Eu1 O4 78.61(9) . . ?
O5 Eu1 O6 72.89(8) . . ?
O5 Eu1 N1 76.66(9) . . ?
O5 Eu1 N2 138.83(9) . . ?
O6 Eu1 P1 90.37(6) . . ?
O6 Eu1 P3 93.63(7) . . ?
O6 Eu1 O2 78.19(9) . . ?
O6 Eu1 O4 114.31(9) . . ?
O6 Eu1 N1 147.05(8) . . ?
O6 Eu1 N2 147.77(9) . . ?
N1 Eu1 P1 115.78(6) . . ?
N1 Eu1 P3 77.17(7) . . ?
N2 Eu1 P1 78.09(7) . . ?
N2 Eu1 P3 79.61(7) . . ?
N2 Eu1 N1 62.38(9) . . ?
O3 P1 Eu1 28.09(9) . . ?
O3 P1 N4 116.22(15) . . ?
O3 P1 N5 114.54(17) . . ?
O3 P1 N6 108.30(14) . . ?
N4 P1 Eu1 89.95(11) . . ?
N4 P1 N5 102.15(15) . . ?
N5 P1 Eu1 134.43(14) . . ?
N6 P1 Eu1 112.23(11) . . ?
N6 P1 N4 110.75(18) . . ?
N6 P1 N5 104.17(16) . . ?
O5 P2 N10 113.78(15) . . ?
O5 P2 N11 107.70(15) . . ?
O5 P2 N12 116.32(16) . . ?
N11 P2 N10 110.48(16) . . ?
N12 P2 N10 104.80(16) . . ?
N12 P2 N11 103.23(17) . . ?
O1 P3 Eu1 25.50(9) . . ?
O1 P3 N7 116.34(16) . . ?
O1 P3 N8 114.51(16) . . ?
O1 P3 N9 107.35(16) . . ?
N7 P3 Eu1 91.05(12) . . ?
N7 P3 N9 108.19(17) . . ?
N8 P3 Eu1 122.38(12) . . ?
N8 P3 N7 104.51(16) . . ?
N8 P3 N9 105.28(15) . . ?
N9 P3 Eu1 121.94(12) . . ?
P3 O1 Eu1 138.45(15) . . ?
C25 O2 Eu1 135.5(2) . . ?
P1 O3 Eu1 134.48(15) . . ?
C13 O4 Eu1 134.3(2) . . ?
P2 O5 Eu1 139.04(14) . . ?
C37 O6 Eu1 136.1(2) . . ?
C1 N1 Eu1 122.1(2) . . ?
C1 N1 C5 117.6(3) . . ?
C5 N1 Eu1 120.0(2) . . ?
C9 N2 Eu1 121.0(2) . . ?
C12 N2 Eu1 121.1(2) . . ?
C12 N2 C9 117.3(3) . . ?
C13 N4 P1 120.2(3) . . ?
C15 N5 P1 123.7(2) . . ?
C15 N5 C19 112.3(3) . . ?
C19 N5 P1 116.6(2) . . ?
C20 N6 P1 122.9(3) . . ?
C20 N6 C24 113.4(3) . . ?
C24 N6 P1 118.9(2) . . ?
C25 N7 P3 120.6(3) . . ?
C27 N8 P3 125.5(2) . . ?
C27 N8 C31 113.6(3) . . ?
C31 N8 P3 119.3(3) . . ?
C32 N9 P3 117.0(2) . . ?
C32 N9 C36 110.6(3) . . ?
C36 N9 P3 115.3(2) . . ?
C37 N10 P2 121.8(2) . . ?
C39 N11 P2 119.4(3) . . ?
C39 N11 C43 112.1(3) . . ?
C43 N11 P2 121.1(3) . . ?
C44 N12 P2 118.4(3) . . ?
C44 N12 C48 112.2(3) . . ?
C48 N12 P2 121.6(3) . . ?
N1 C1 C2 123.1(4) . . ?
C3 C2 C1 119.2(4) . . ?
C2 C3 C4 119.8(3) . . ?
C3 C4 C5 117.1(4) . . ?
C3 C4 C6 123.7(4) . . ?
C5 C4 C6 119.1(4) . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 C9 117.6(3) . . ?
C4 C5 C9 119.2(3) . . ?
C7 C6 C4 122.0(4) . . ?
C6 C7 C8 121.3(4) . . ?
C9 C8 C7 118.6(4) . . ?
C10 C8 C7 123.9(4) . . ?
C10 C8 C9 117.5(4) . . ?
N2 C9 C5 117.8(3) . . ?
N2 C9 C8 122.4(4) . . ?
C8 C9 C5 119.8(3) . . ?
C11 C10 C8 120.3(4) . . ?
C10 C11 C12 118.6(4) . . ?
N2 C12 C11 123.8(4) . . ?
O4 C13 N4 131.3(4) . . ?
O4 C13 C14 113.5(3) . . ?
N4 C13 C14 115.2(3) . . ?
C13 C14 Cl4 107.0(3) . . ?
C13 C14 Cl5 113.8(3) . . ?
C13 C14 Cl6 110.2(2) . . ?
Cl5 C14 Cl4 108.60(19) . . ?
Cl5 C14 Cl6 108.5(2) . . ?
Cl6 C14 Cl4 108.6(2) . . ?
N5 C15 C16 110.4(3) . . ?
C15 C16 C17 111.0(3) . . ?
C18 C17 C16 110.3(4) . . ?
C17 C18 C19 110.4(4) . . ?
N5 C19 C18 111.0(3) . . ?
N6 C20 C21 110.6(3) . . ?
C20 C21 C22 112.1(4) . . ?
C23 C22 C21 108.9(4) . . ?
C22 C23 C24 111.0(4) . . ?
N6 C24 C23 111.1(4) . . ?
O2 C25 N7 132.8(4) . . ?
O2 C25 C26 113.6(3) . . ?
N7 C25 C26 113.6(4) . . ?
Cl1 C26 Cl2 110.1(2) . . ?
Cl1 C26 Cl3 107.1(2) . . ?
Cl2 C26 Cl3 107.6(2) . . ?
C25 C26 Cl1 115.1(3) . . ?
C25 C26 Cl2 107.3(3) . . ?
C25 C26 Cl3 109.4(3) . . ?
N8 C27 C28 110.0(3) . . ?
C29 C28 C27 111.2(4) . . ?
C28 C29 C30 110.8(3) . . ?
C31 C30 C29 111.9(3) . . ?
N8 C31 C30 110.0(3) . . ?
N9 C32 C33 111.7(3) . . ?
C32 C33 C34 110.0(3) . . ?
C35 C34 C33 109.9(3) . . ?
C34 C35 C36 111.1(4) . . ?
N9 C36 C35 110.8(3) . . ?
O6 C37 N10 132.7(3) . . ?
O6 C37 C38 113.2(3) . . ?
N10 C37 C38 114.0(3) . . ?
Cl7 C38 Cl8 108.80(18) . . ?
Cl9 C38 Cl7 108.6(2) . . ?
Cl9 C38 Cl8 109.18(18) . . ?
C37 C38 Cl7 113.6(2) . . ?
C37 C38 Cl8 105.3(3) . . ?
C37 C38 Cl9 111.3(2) . . ?
N11 C39 C40 109.5(4) . . ?
C39 C40 C41 110.6(3) . . ?
C42 C41 C40 111.2(4) . . ?
C41 C42 C43 111.4(4) . . ?
N11 C43 C42 109.3(3) . . ?
N12 C44 C45 112.3(3) . . ?
C44 C45 C46 111.1(3) . . ?
C47 C46 C45 110.2(4) . . ?
C48 C47 C46 111.4(4) . . ?
N12 C48 C47 111.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 P1 N4 C13 16.2(3) . . . . ?
Eu1 P1 N5 C15 68.9(4) . . . . ?
Eu1 P1 N5 C19 -78.5(3) . . . . ?
Eu1 P1 N6 C20 14.0(4) . . . . ?
Eu1 P1 N6 C24 -139.9(3) . . . . ?
Eu1 P3 N7 C25 16.8(3) . . . . ?
Eu1 P3 N8 C27 83.7(4) . . . . ?
Eu1 P3 N8 C31 -80.8(3) . . . . ?
Eu1 P3 N9 C32 -156.0(2) . . . . ?
Eu1 P3 N9 C36 -23.3(3) . . . . ?
Eu1 O2 C25 N7 -5.1(6) . . . . ?
Eu1 O2 C25 C26 176.3(2) . . . . ?
Eu1 O4 C13 N4 -32.6(6) . . . . ?
Eu1 O4 C13 C14 146.0(3) . . . . ?
Eu1 O6 C37 N10 -23.6(7) . . . . ?
Eu1 O6 C37 C38 159.8(3) . . . . ?
Eu1 N1 C1 C2 -172.6(3) . . . . ?
Eu1 N1 C5 C4 172.7(3) . . . . ?
Eu1 N1 C5 C9 -8.1(4) . . . . ?
Eu1 N2 C9 C5 8.9(5) . . . . ?
Eu1 N2 C9 C8 -171.8(3) . . . . ?
Eu1 N2 C12 C11 170.8(3) . . . . ?
P1 Eu1 P3 O1 -177.0(2) . . . . ?
P1 Eu1 P3 N7 10.08(12) . . . . ?
P1 Eu1 P3 N8 -97.87(14) . . . . ?
P1 Eu1 P3 N9 122.39(13) . . . . ?
P1 Eu1 O1 P3 5.1(4) . . . . ?
P1 Eu1 O2 C25 -155.7(3) . . . . ?
P1 Eu1 O4 C13 27.9(3) . . . . ?
P1 Eu1 O5 P2 -86.3(2) . . . . ?
P1 Eu1 O6 C37 141.5(4) . . . . ?
P1 Eu1 N1 C1 -118.0(3) . . . . ?
P1 Eu1 N1 C5 67.9(3) . . . . ?
P1 Eu1 N2 C9 -136.7(3) . . . . ?
P1 Eu1 N2 C12 51.5(3) . . . . ?
P1 N4 C13 O4 -1.3(6) . . . . ?
P1 N4 C13 C14 -179.9(3) . . . . ?
P1 N5 C15 C16 152.5(3) . . . . ?
P1 N5 C19 C18 -150.2(3) . . . . ?
P1 N6 C20 C21 149.8(3) . . . . ?
P1 N6 C24 C23 -148.2(3) . . . . ?
P2 N10 C37 O6 2.1(6) . . . . ?
P2 N10 C37 C38 178.7(3) . . . . ?
P2 N11 C39 C40 -148.6(3) . . . . ?
P2 N11 C43 C42 149.7(3) . . . . ?
P2 N12 C44 C45 -93.6(4) . . . . ?
P2 N12 C48 C47 92.0(4) . . . . ?
P3 Eu1 P1 O3 -34.62(19) . . . . ?
P3 Eu1 P1 N4 125.50(11) . . . . ?
P3 Eu1 P1 N5 18.41(16) . . . . ?
P3 Eu1 P1 N6 -122.02(14) . . . . ?
P3 Eu1 O2 C25 11.4(3) . . . . ?
P3 Eu1 O3 P1 154.58(15) . . . . ?
P3 Eu1 O4 C13 -111.3(3) . . . . ?
P3 Eu1 O5 P2 86.1(2) . . . . ?
P3 Eu1 O6 C37 -74.5(4) . . . . ?
P3 Eu1 N1 C1 98.0(3) . . . . ?
P3 Eu1 N1 C5 -76.2(3) . . . . ?
P3 Eu1 N2 C9 71.9(3) . . . . ?
P3 Eu1 N2 C12 -99.9(3) . . . . ?
P3 N7 C25 O2 -15.2(6) . . . . ?
P3 N7 C25 C26 163.4(2) . . . . ?
P3 N8 C27 C28 136.2(3) . . . . ?
P3 N8 C31 C30 -136.5(3) . . . . ?
P3 N9 C32 C33 -166.2(3) . . . . ?
P3 N9 C36 C35 165.8(3) . . . . ?
O1 Eu1 P1 O3 -37.0(3) . . . . ?
O1 Eu1 P1 N4 123.1(2) . . . . ?
O1 Eu1 P1 N5 16.0(2) . . . . ?
O1 Eu1 P1 N6 -124.4(2) . . . . ?
O1 Eu1 P3 N7 -172.9(2) . . . . ?
O1 Eu1 P3 N8 79.1(2) . . . . ?
O1 Eu1 P3 N9 -60.6(2) . . . . ?
O1 Eu1 O2 C25 16.9(3) . . . . ?
O1 Eu1 O3 P1 159.14(16) . . . . ?
O1 Eu1 O4 C13 -133.2(3) . . . . ?
O1 Eu1 O5 P2 90.0(2) . . . . ?
O1 Eu1 O6 C37 -58.4(4) . . . . ?
O1 Eu1 N1 C1 83.1(3) . . . . ?
O1 Eu1 N1 C5 -91.0(3) . . . . ?
O1 Eu1 N2 C9 58.7(3) . . . . ?
O1 Eu1 N2 C12 -113.1(3) . . . . ?
O1 P3 N7 C25 13.4(3) . . . . ?
O1 P3 N8 C27 111.3(3) . . . . ?
O1 P3 N8 C31 -53.1(3) . . . . ?
O1 P3 N9 C32 -179.2(2) . . . . ?
O1 P3 N9 C36 -46.5(3) . . . . ?
O2 Eu1 P1 O3 -16.1(2) . . . . ?
O2 Eu1 P1 N4 143.98(12) . . . . ?
O2 Eu1 P1 N5 36.89(16) . . . . ?
O2 Eu1 P1 N6 -103.54(15) . . . . ?
O2 Eu1 P3 O1 160.7(2) . . . . ?
O2 Eu1 P3 N7 -12.15(12) . . . . ?
O2 Eu1 P3 N8 -120.11(15) . . . . ?
O2 Eu1 P3 N9 100.15(15) . . . . ?
O2 Eu1 O1 P3 -16.9(2) . . . . ?
O2 Eu1 O3 P1 163.0(2) . . . . ?
O2 Eu1 O4 C13 -1.1(4) . . . . ?
O2 Eu1 O5 P2 41.7(3) . . . . ?
O2 Eu1 O6 C37 -129.5(4) . . . . ?
O2 Eu1 N1 C1 137.4(3) . . . . ?
O2 Eu1 N1 C5 -36.7(3) . . . . ?
O2 Eu1 N2 C9 130.3(3) . . . . ?
O2 Eu1 N2 C12 -41.5(3) . . . . ?
O2 C25 C26 Cl1 -175.7(3) . . . . ?
O2 C25 C26 Cl2 61.5(4) . . . . ?
O2 C25 C26 Cl3 -55.0(4) . . . . ?
O3 Eu1 P1 N4 160.1(2) . . . . ?
O3 Eu1 P1 N5 53.0(2) . . . . ?
O3 Eu1 P1 N6 -87.4(2) . . . . ?
O3 Eu1 P3 O1 170.4(2) . . . . ?
O3 Eu1 P3 N7 -2.51(13) . . . . ?
O3 Eu1 P3 N8 -110.47(15) . . . . ?
O3 Eu1 P3 N9 109.79(15) . . . . ?
O3 Eu1 O1 P3 -13.0(3) . . . . ?
O3 Eu1 O2 C25 -160.8(3) . . . . ?
O3 Eu1 O4 C13 27.4(3) . . . . ?
O3 Eu1 O5 P2 -69.5(3) . . . . ?
O3 Eu1 O6 C37 157.0(4) . . . . ?
O3 Eu1 N1 C1 -132.5(3) . . . . ?
O3 Eu1 N1 C5 53.4(3) . . . . ?
O3 Eu1 N2 C9 -154.5(3) . . . . ?
O3 Eu1 N2 C12 33.6(3) . . . . ?
O3 P1 N4 C13 26.4(4) . . . . ?
O3 P1 N5 C15 93.4(4) . . . . ?
O3 P1 N5 C19 -54.0(3) . . . . ?
O3 P1 N6 C20 -15.6(4) . . . . ?
O3 P1 N6 C24 -169.6(3) . . . . ?
O4 Eu1 P1 O3 -178.5(2) . . . . ?
O4 Eu1 P1 N4 -18.34(13) . . . . ?
O4 Eu1 P1 N5 -125.43(17) . . . . ?
O4 Eu1 P1 N6 94.14(16) . . . . ?
O4 Eu1 P3 O1 -63.7(2) . . . . ?
O4 Eu1 P3 N7 123.35(15) . . . . ?
O4 Eu1 P3 N8 15.40(18) . . . . ?
O4 Eu1 P3 N9 -124.34(17) . . . . ?
O4 Eu1 O1 P3 133.96(19) . . . . ?
O4 Eu1 O2 C25 -132.0(3) . . . . ?
O4 Eu1 O3 P1 1.33(18) . . . . ?
O4 Eu1 O5 P2 -126.0(2) . . . . ?
O4 Eu1 O6 C37 89.2(4) . . . . ?
O4 Eu1 N1 C1 -83.8(3) . . . . ?
O4 Eu1 N1 C5 102.1(3) . . . . ?
O4 Eu1 N2 C9 -80.3(3) . . . . ?
O4 Eu1 N2 C12 107.9(3) . . . . ?
O4 C13 C14 Cl4 -68.9(4) . . . . ?
O4 C13 C14 Cl5 171.1(3) . . . . ?
O4 C13 C14 Cl6 49.0(4) . . . . ?
O5 Eu1 P1 O3 132.5(2) . . . . ?
O5 Eu1 P1 N4 -67.37(13) . . . . ?
O5 Eu1 P1 N5 -174.46(16) . . . . ?
O5 Eu1 P1 N6 45.11(16) . . . . ?
O5 Eu1 P3 O1 14.2(2) . . . . ?
O5 Eu1 P3 N7 -158.68(12) . . . . ?
O5 Eu1 P3 N8 93.37(14) . . . . ?
O5 Eu1 P3 N9 -46.38(15) . . . . ?
O5 Eu1 O1 P3 -165.6(2) . . . . ?
O5 Eu1 O2 C25 67.6(4) . . . . ?
O5 Eu1 O3 P1 -57.2(2) . . . . ?
O5 Eu1 O4 C13 165.8(3) . . . . ?
O5 Eu1 O6 C37 20.6(4) . . . . ?
O5 Eu1 N1 C1 -1.4(3) . . . . ?
O5 Eu1 N1 C5 -175.5(3) . . . . ?
O5 Eu1 N2 C9 -15.2(4) . . . . ?
O5 Eu1 N2 C12 173.0(3) . . . . ?
O5 P2 N10 C37 10.6(4) . . . . ?
O5 P2 N11 C39 42.1(3) . . . . ?
O5 P2 N11 C43 -170.4(3) . . . . ?
O5 P2 N12 C44 58.8(3) . . . . ?
O5 P2 N12 C48 -87.8(3) . . . . ?
O6 Eu1 P1 O3 62.0(2) . . . . ?
O6 Eu1 P1 N4 -137.83(13) . . . . ?
O6 Eu1 P1 N5 115.08(16) . . . . ?
O6 Eu1 P1 N6 -25.36(16) . . . . ?
O6 Eu1 P3 O1 87.4(2) . . . . ?
O6 Eu1 P3 N7 -85.53(12) . . . . ?
O6 Eu1 P3 N8 166.52(15) . . . . ?
O6 Eu1 P3 N9 26.77(15) . . . . ?
O6 Eu1 O1 P3 -93.5(2) . . . . ?
O6 Eu1 O2 C25 113.7(3) . . . . ?
O6 Eu1 O3 P1 -117.0(2) . . . . ?
O6 Eu1 O4 C13 100.7(3) . . . . ?
O6 Eu1 O5 P2 -5.9(2) . . . . ?
O6 Eu1 N1 C1 21.4(4) . . . . ?
O6 Eu1 N1 C5 -152.7(2) . . . . ?
O6 Eu1 N2 C9 152.1(3) . . . . ?
O6 Eu1 N2 C12 -19.7(4) . . . . ?
O6 C37 C38 Cl7 -154.0(3) . . . . ?
O6 C37 C38 Cl8 87.1(3) . . . . ?
O6 C37 C38 Cl9 -31.1(4) . . . . ?
N1 Eu1 P1 O3 -138.7(2) . . . . ?
N1 Eu1 P1 N4 21.41(14) . . . . ?
N1 Eu1 P1 N5 -85.68(17) . . . . ?
N1 Eu1 P1 N6 133.89(16) . . . . ?
N1 Eu1 P3 O1 -60.6(2) . . . . ?
N1 Eu1 P3 N7 126.49(12) . . . . ?
N1 Eu1 P3 N8 18.53(15) . . . . ?
N1 Eu1 P3 N9 -121.21(15) . . . . ?
N1 Eu1 O1 P3 115.1(2) . . . . ?
N1 Eu1 O2 C25 -36.4(3) . . . . ?
N1 Eu1 O3 P1 49.1(2) . . . . ?
N1 Eu1 O4 C13 -114.5(3) . . . . ?
N1 Eu1 O5 P2 161.4(3) . . . . ?
N1 Eu1 O6 C37 -2.6(5) . . . . ?
N1 Eu1 N2 C9 -9.0(3) . . . . ?
N1 Eu1 N2 C12 179.2(3) . . . . ?
N1 C1 C2 C3 -0.6(6) . . . . ?
N1 C5 C9 N2 -0.4(5) . . . . ?
N1 C5 C9 C8 -179.6(3) . . . . ?
N2 Eu1 P1 O3 -87.6(2) . . . . ?
N2 Eu1 P1 N4 72.49(13) . . . . ?
N2 Eu1 P1 N5 -34.60(16) . . . . ?
N2 Eu1 P1 N6 -175.03(16) . . . . ?
N2 Eu1 P3 O1 -124.4(2) . . . . ?
N2 Eu1 P3 N7 62.70(13) . . . . ?
N2 Eu1 P3 N8 -45.26(15) . . . . ?
N2 Eu1 P3 N9 175.00(15) . . . . ?
N2 Eu1 O1 P3 54.3(2) . . . . ?
N2 Eu1 O2 C25 -78.0(3) . . . . ?
N2 Eu1 O3 P1 88.64(19) . . . . ?
N2 Eu1 O4 C13 -51.7(3) . . . . ?
N2 Eu1 O5 P2 167.1(2) . . . . ?
N2 Eu1 O6 C37 -150.7(3) . . . . ?
N2 Eu1 N1 C1 -177.2(3) . . . . ?
N2 Eu1 N1 C5 8.7(2) . . . . ?
N4 P1 O3 Eu1 -22.3(3) . . . . ?
N4 P1 N5 C15 -33.2(4) . . . . ?
N4 P1 N5 C19 179.4(3) . . . . ?
N4 P1 N6 C20 112.9(3) . . . . ?
N4 P1 N6 C24 -41.1(4) . . . . ?
N4 C13 C14 Cl4 110.0(3) . . . . ?
N4 C13 C14 Cl5 -10.0(4) . . . . ?
N4 C13 C14 Cl6 -132.2(3) . . . . ?
N5 P1 O3 Eu1 -141.15(18) . . . . ?
N5 P1 N4 C13 151.9(3) . . . . ?
N5 P1 N6 C20 -138.0(3) . . . . ?
N5 P1 N6 C24 68.0(4) . . . . ?
N5 C15 C16 C17 56.6(5) . . . . ?
N6 P1 O3 Eu1 103.1(2) . . . . ?
N6 P1 N4 C13 -97.7(3) . . . . ?
N6 P1 N5 C15 -148.5(3) . . . . ?
N6 P1 N5 C19 64.1(4) . . . . ?
N6 C20 C21 C22 55.4(5) . . . . ?
N7 P3 O1 Eu1 7.9(3) . . . . ?
N7 P3 N8 C27 -17.1(4) . . . . ?
N7 P3 N8 C31 178.5(3) . . . . ?
N7 P3 N9 C32 -52.9(3) . . . . ?
N7 P3 N9 C36 79.8(3) . . . . ?
N7 C25 C26 Cl1 5.5(4) . . . . ?
N7 C25 C26 Cl2 -117.4(3) . . . . ?
N7 C25 C26 Cl3 126.1(3) . . . . ?
N8 P3 O1 Eu1 -114.3(2) . . . . ?
N8 P3 N7 C25 140.7(3) . . . . ?
N8 P3 N9 C32 58.4(3) . . . . ?
N8 P3 N9 C36 -168.9(3) . . . . ?
N8 C27 C28 C29 56.1(4) . . . . ?
N9 P3 O1 Eu1 129.2(2) . . . . ?
N9 P3 N7 C25 -107.5(3) . . . . ?
N9 P3 N8 C27 -131.0(3) . . . . ?
N9 P3 N8 C31 64.6(3) . . . . ?
N9 C32 C33 C34 -56.8(5) . . . . ?
N10 P2 O5 Eu1 -4.7(3) . . . . ?
N10 P2 N11 C39 -82.7(3) . . . . ?
N10 P2 N11 C43 64.8(3) . . . . ?
N10 P2 N12 C44 -174.6(3) . . . . ?
N10 P2 N12 C48 38.7(3) . . . . ?
N10 C37 C38 Cl7 28.8(4) . . . . ?
N10 C37 C38 Cl8 -90.2(3) . . . . ?
N10 C37 C38 Cl9 151.6(3) . . . . ?
N11 P2 O5 Eu1 -127.5(2) . . . . ?
N11 P2 N10 C37 131.9(3) . . . . ?
N11 P2 N12 C44 -58.9(3) . . . . ?
N11 P2 N12 C48 154.5(3) . . . . ?
N11 C39 C40 C41 -56.4(5) . . . . ?
N12 P2 O5 Eu1 117.3(2) . . . . ?
N12 P2 N10 C37 -117.6(3) . . . . ?
N12 P2 N11 C39 165.7(3) . . . . ?
N12 P2 N11 C43 -46.8(3) . . . . ?
N12 C44 C45 C46 -54.4(5) . . . . ?
C1 N1 C5 C4 -1.7(6) . . . . ?
C1 N1 C5 C9 177.5(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C2 C3 C4 C6 -178.6(4) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C3 C4 C5 C9 -178.5(4) . . . . ?
C3 C4 C6 C7 179.2(4) . . . . ?
C4 C5 C9 N2 178.8(4) . . . . ?
C4 C5 C9 C8 -0.5(6) . . . . ?
C4 C6 C7 C8 -1.0(7) . . . . ?
C5 N1 C1 C2 1.7(6) . . . . ?
C5 C4 C6 C7 0.1(7) . . . . ?
C6 C4 C5 N1 179.8(4) . . . . ?
C6 C4 C5 C9 0.6(6) . . . . ?
C6 C7 C8 C9 1.1(7) . . . . ?
C6 C7 C8 C10 -179.2(4) . . . . ?
C7 C8 C9 N2 -179.6(4) . . . . ?
C7 C8 C9 C5 -0.4(6) . . . . ?
C7 C8 C10 C11 179.6(4) . . . . ?
C8 C10 C11 C12 -0.2(6) . . . . ?
C9 N2 C12 C11 -1.3(6) . . . . ?
C9 C8 C10 C11 -0.7(6) . . . . ?
C10 C8 C9 N2 0.7(6) . . . . ?
C10 C8 C9 C5 179.9(4) . . . . ?
C10 C11 C12 N2 1.2(7) . . . . ?
C12 N2 C9 C5 -179.0(4) . . . . ?
C12 N2 C9 C8 0.3(6) . . . . ?
C15 N5 C19 C18 58.7(5) . . . . ?
C15 C16 C17 C18 -54.6(6) . . . . ?
C16 C17 C18 C19 53.7(6) . . . . ?
C17 C18 C19 N5 -55.6(6) . . . . ?
C19 N5 C15 C16 -58.9(5) . . . . ?
C20 N6 C24 C23 55.4(5) . . . . ?
C20 C21 C22 C23 -56.1(5) . . . . ?
C21 C22 C23 C24 55.7(6) . . . . ?
C22 C23 C24 N6 -55.7(6) . . . . ?
C24 N6 C20 C21 -54.9(5) . . . . ?
C27 N8 C31 C30 57.2(4) . . . . ?
C27 C28 C29 C30 -53.8(5) . . . . ?
C28 C29 C30 C31 52.9(5) . . . . ?
C29 C30 C31 N8 -53.4(4) . . . . ?
C31 N8 C27 C28 -58.6(4) . . . . ?
C32 N9 C36 C35 -58.6(4) . . . . ?
C32 C33 C34 C35 54.4(5) . . . . ?
C33 C34 C35 C36 -55.0(5) . . . . ?
C34 C35 C36 N9 57.3(5) . . . . ?
C36 N9 C32 C33 59.0(4) . . . . ?
C39 N11 C43 C42 -60.7(5) . . . . ?
C39 C40 C41 C42 53.2(6) . . . . ?
C40 C41 C42 C43 -53.4(5) . . . . ?
C41 C42 C43 N11 55.9(5) . . . . ?
C43 N11 C39 C40 61.2(4) . . . . ?
C44 N12 C48 C47 -56.5(4) . . . . ?
C44 C45 C46 C47 53.1(5) . . . . ?
C45 C46 C47 C48 -54.5(5) . . . . ?
C46 C47 C48 N12 55.9(5) . . . . ?
C48 N12 C44 C45 56.0(4) . . . . ?

####################################################################### 
# 
# 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_kiev213lt
_database_code_depnum_ccdc_archive 'CCDC 1009971'
_audit_update_record             
;
2014-06-24 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_date             2014-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;

_iucr_compatibility_tag          ACTA95
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C48 H68 Cl9 N11 Nd O6 P3)'
_chemical_formula_sum            'C96 H136 Cl18 N22 Nd2 O12 P6'
_chemical_formula_weight         2902.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Nd Nd -0.1943 3.0179 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.6215(8)
_cell_length_b                   18.3288(9)
_cell_length_c                   22.9355(11)
_cell_angle_alpha                97.887(4)
_cell_angle_beta                 105.308(4)
_cell_angle_gamma                100.223(4)
_cell_volume                     6115.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_min  0.97926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51315
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                19626
_reflns_number_total             28073
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1405
_refine_ls_number_reflns         28073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,H18B), C19A(H19A,
 H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B), C23A(H23A,H23B),
 C24A(H24A,H24B), C27A(H27A,H27B), C28A(H28A,H28B), C29A(H29A,H29B), C30A(H30A,
 H30B), C31A(H31A,H31B), C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A,H34B),
 C35A(H35A,H35B), C36A(H36A,H36B), C39A(H39A,H39B), C40A(H40A,H40B), C41A(H41A,
 H41B), C42A(H42A,H42B), C43A(H43A,H43B), C44A(H44A,H44B), C45A(H45A,H45B),
 C46A(H46A,H46B), C47A(H47A,H47B), C48A(H48A,H48B), C15B(H15C,H15D), C16B(H16C,
 H16D), C17B(H17C,H17D), C18B(H18C,H18D), C19B(H19C,H19D), C20B(H20C,H20D),
 C21B(H21C,H21D), C22B(H22C,H22D), C23B(H23C,H23D), C24B(H24C,H24D), C27B(H27C,
 H27D), C28B(H28C,H28D), C29B(H29C,H29D), C30B(H30C,H30D), C31B(H31C,H31D),
 C32B(H32C,H32D), C33B(H33C,H33D), C34B(H34C,H34D), C35B(H35C,H35D), C36B(H36C,
 H36D), C39B(H39C,H39D), C40B(H40C,H40D), C41B(H41C,H41D), C42B(H42C,H42D),
 C43B(H43C,H43D), C44B(H44C,H44D), C45B(H45C,H45D), C46B(H46C,H46D), C47B(H47C,
 H47D), C48B(H48C,H48D)
2.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C6A(H6A), C7A(H7A), C10A(H10A), C11A(H11A),
 C12A(H12A), C1B(H1B), C2B(H2B), C3B(H3B), C6B(H6B), C7B(H7B), C10B(H10B),
 C11B(H11B), C12B(H12B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Nd1A Nd 0.057889(14) 0.839179(12) 0.755964(10) 0.01555(6) Uani 1 d . . .
Cl1A Cl -0.10065(13) 0.72355(10) 0.50200(8) 0.0919(7) Uani 1 d . . .
Cl2A Cl -0.16992(10) 0.63105(11) 0.57725(7) 0.0739(6) Uani 1 d . . .
Cl3A Cl -0.04274(10) 0.58816(9) 0.52016(9) 0.0727(5) Uani 1 d . . .
Cl4A Cl 0.06079(8) 1.10487(6) 0.80020(6) 0.0379(3) Uani 1 d . . .
Cl5A Cl 0.05940(8) 1.08523(6) 0.92291(6) 0.0351(3) Uani 1 d . . .
Cl6A Cl -0.10046(7) 1.10520(6) 0.83707(6) 0.0291(3) Uani 1 d . . .
Cl7A Cl 0.17913(7) 0.57196(6) 0.85178(5) 0.0237(2) Uani 1 d . . .
Cl8A Cl 0.01428(7) 0.57211(6) 0.76067(5) 0.0240(2) Uani 1 d . . .
Cl9A Cl 0.02890(7) 0.61200(6) 0.89039(5) 0.0251(2) Uani 1 d . . .
P1A P 0.17965(7) 0.77111(6) 0.65118(5) 0.0189(2) Uani 1 d . . .
P2A P -0.15328(7) 0.85299(6) 0.78937(5) 0.0185(2) Uani 1 d . . .
P3A P 0.24509(7) 0.82724(6) 0.88489(5) 0.0174(2) Uani 1 d . . .
O1A O -0.01676(19) 0.74034(15) 0.65845(13) 0.0222(6) Uani 1 d . . .
O2A O 0.16938(18) 0.80901(15) 0.71043(13) 0.0210(6) Uani 1 d . . .
O3A O 0.03623(18) 0.94767(15) 0.82040(13) 0.0194(6) Uani 1 d . . .
O4A O -0.09873(17) 0.81135(14) 0.75728(13) 0.0172(6) Uani 1 d . . .
O5A O 0.06002(18) 0.73191(15) 0.80385(14) 0.0236(7) Uani 1 d . . .
O6A O 0.19444(17) 0.86840(15) 0.83956(13) 0.0183(6) Uani 1 d . . .
N1A N 0.1478(2) 0.96555(18) 0.73377(16) 0.0172(7) Uani 1 d . . .
N2A N -0.0269(2) 0.90173(19) 0.66662(16) 0.0212(8) Uani 1 d . . .
N3A N 0.0849(2) 0.72329(19) 0.60119(16) 0.0237(8) Uani 1 d . . .
N4A N 0.2259(2) 0.82897(19) 0.61286(16) 0.0212(8) Uani 1 d . . .
N5A N 0.2543(2) 0.71836(19) 0.66841(16) 0.0216(8) Uani 1 d . . .
N6A N -0.1164(2) 0.94481(18) 0.81065(16) 0.0193(8) Uani 1 d . . .
N7A N -0.2591(2) 0.84574(19) 0.74745(18) 0.0248(9) Uani 1 d . . .
N8A N -0.1633(3) 0.81433(19) 0.84820(18) 0.0275(9) Uani 1 d . . .
N9A N 0.2012(2) 0.73572(18) 0.87324(16) 0.0176(7) Uani 1 d . . .
N10A N 0.3503(2) 0.84105(19) 0.88207(16) 0.0215(8) Uani 1 d . . .
N11A N 0.2561(2) 0.85823(18) 0.95728(16) 0.0214(8) Uani 1 d . . .
C1A C 0.2323(3) 0.9982(2) 0.7681(2) 0.0215(9) Uani 1 d . . .
H1A H 0.2571 0.9799 0.8032 0.026 Uiso 1 calc . . R
C2A C 0.2860(3) 1.0595(2) 0.7538(2) 0.0225(9) Uani 1 d . . .
H2A H 0.3453 1.0805 0.7785 0.027 Uiso 1 calc . . R
C3A C 0.2493(3) 1.0875(2) 0.7026(2) 0.0247(10) Uani 1 d . . .
H3A H 0.2838 1.1277 0.6922 0.030 Uiso 1 calc . . R
C4A C 0.1602(3) 1.0557(2) 0.6664(2) 0.0223(9) Uani 1 d . . .
C5A C 0.1107(3) 0.9947(2) 0.68395(19) 0.0192(9) Uani 1 d . . .
C6A C 0.1160(3) 1.0820(2) 0.6122(2) 0.0280(10) Uani 1 d . . .
H6A H 0.1483 1.1218 0.6000 0.034 Uiso 1 calc . . R
C7A C 0.0297(3) 1.0506(2) 0.5791(2) 0.0301(11) Uani 1 d . . .
H7A H 0.0034 1.0694 0.5447 0.036 Uiso 1 calc . . R
C8A C -0.0234(3) 0.9884(2) 0.5953(2) 0.0235(10) Uani 1 d . . .
C9A C 0.0181(3) 0.9607(2) 0.6479(2) 0.0204(9) Uani 1 d . . .
C10A C -0.1139(3) 0.9523(2) 0.5621(2) 0.0289(11) Uani 1 d . . .
H10A H -0.1433 0.9683 0.5269 0.035 Uiso 1 calc . . R
C11A C -0.1582(3) 0.8942(3) 0.5814(2) 0.0292(11) Uani 1 d . . .
H11A H -0.2185 0.8709 0.5601 0.035 Uiso 1 calc . . R
C12A C -0.1130(3) 0.8699(2) 0.63307(19) 0.0207(9) Uani 1 d . . .
H12A H -0.1441 0.8293 0.6451 0.025 Uiso 1 calc . . R
C13A C 0.0073(3) 0.7152(2) 0.6129(2) 0.0224(9) Uani 1 d . . .
C14A C -0.0727(3) 0.6656(3) 0.5563(2) 0.0279(10) Uani 1 d . . .
C15A C 0.1659(3) 0.8616(3) 0.5667(2) 0.0302(11) Uani 1 d . . .
H15A H 0.1467 0.9027 0.5875 0.036 Uiso 1 calc . . R
H15B H 0.1119 0.8233 0.5431 0.036 Uiso 1 calc . . R
C16A C 0.2169(3) 0.8905(3) 0.5241(2) 0.0354(12) Uani 1 d . . .
H16A H 0.1786 0.9138 0.4951 0.042 Uiso 1 calc . . R
H16B H 0.2312 0.8484 0.5008 0.042 Uiso 1 calc . . R
C17A C 0.3051(4) 0.9482(3) 0.5599(3) 0.0450(14) Uani 1 d . . .
H17A H 0.3382 0.9640 0.5318 0.054 Uiso 1 calc . . R
H17B H 0.2911 0.9925 0.5805 0.054 Uiso 1 calc . . R
C18A C 0.3629(3) 0.9126(3) 0.6071(2) 0.0394(13) Uani 1 d . . .
H18A H 0.3809 0.8709 0.5862 0.047 Uiso 1 calc . . R
H18B H 0.4176 0.9496 0.6314 0.047 Uiso 1 calc . . R
C19A C 0.3098(3) 0.8841(2) 0.6491(2) 0.0303(11) Uani 1 d . . .
H19A H 0.3469 0.8606 0.6786 0.036 Uiso 1 calc . . R
H19B H 0.2948 0.9262 0.6717 0.036 Uiso 1 calc . . R
C20A C 0.2927(3) 0.6833(2) 0.6226(2) 0.0286(11) Uani 1 d . . .
H20A H 0.3554 0.6824 0.6425 0.034 Uiso 1 calc . . R
H20B H 0.2923 0.7136 0.5910 0.034 Uiso 1 calc . . R
C21A C 0.2398(3) 0.6036(2) 0.5926(2) 0.0323(11) Uani 1 d . . .
H21A H 0.2693 0.5815 0.5646 0.039 Uiso 1 calc . . R
H21B H 0.1788 0.6047 0.5689 0.039 Uiso 1 calc . . R
C22A C 0.2344(4) 0.5557(3) 0.6409(2) 0.0351(12) Uani 1 d . . .
H22A H 0.2948 0.5497 0.6613 0.042 Uiso 1 calc . . R
H22B H 0.1963 0.5060 0.6212 0.042 Uiso 1 calc . . R
C23A C 0.1949(3) 0.5928(3) 0.6882(2) 0.0342(12) Uani 1 d . . .
H23A H 0.1322 0.5939 0.6685 0.041 Uiso 1 calc . . R
H23B H 0.1958 0.5634 0.7204 0.041 Uiso 1 calc . . R
C24A C 0.2500(3) 0.6725(2) 0.7161(2) 0.0274(10) Uani 1 d . . .
H24A H 0.2227 0.6962 0.7449 0.033 Uiso 1 calc . . R
H24B H 0.3113 0.6708 0.7388 0.033 Uiso 1 calc . . R
C25A C -0.0310(3) 0.9759(2) 0.82202(18) 0.0169(9) Uani 1 d . . .
C26A C -0.0058(3) 1.0633(2) 0.84436(19) 0.0177(9) Uani 1 d . . .
C27A C -0.2892(3) 0.9030(2) 0.7136(2) 0.0286(11) Uani 1 d . . .
H27A H -0.2824 0.8932 0.6726 0.034 Uiso 1 calc . . R
H27B H -0.2519 0.9526 0.7347 0.034 Uiso 1 calc . . R
C28A C -0.3884(3) 0.9014(2) 0.7091(2) 0.0317(11) Uani 1 d . . .
H28A H -0.3939 0.9160 0.7500 0.038 Uiso 1 calc . . R
H28B H -0.4091 0.9377 0.6847 0.038 Uiso 1 calc . . R
C29A C -0.4482(3) 0.8233(2) 0.6796(2) 0.0337(12) Uani 1 d . . .
H29A H -0.5103 0.8228 0.6798 0.040 Uiso 1 calc . . R
H29B H -0.4482 0.8108 0.6371 0.040 Uiso 1 calc . . R
C30A C -0.4130(3) 0.7650(2) 0.7147(2) 0.0305(11) Uani 1 d . . .
H30A H -0.4205 0.7738 0.7556 0.037 Uiso 1 calc . . R
H30B H -0.4484 0.7149 0.6935 0.037 Uiso 1 calc . . R
C31A C -0.3141(3) 0.7691(2) 0.7201(2) 0.0329(12) Uani 1 d . . .
H31A H -0.2921 0.7342 0.7454 0.039 Uiso 1 calc . . R
H31B H -0.3077 0.7540 0.6795 0.039 Uiso 1 calc . . R
C32A C -0.2026(4) 0.8520(3) 0.8930(3) 0.0426(14) Uani 1 d . . .
H32A H -0.2379 0.8857 0.8740 0.051 Uiso 1 calc . . R
H32B H -0.1541 0.8818 0.9285 0.051 Uiso 1 calc . . R
C33A C -0.2635(3) 0.7928(3) 0.9135(2) 0.0334(12) Uani 1 d . . .
H33A H -0.2864 0.8175 0.9446 0.040 Uiso 1 calc . . R
H33B H -0.3153 0.7664 0.8787 0.040 Uiso 1 calc . . R
C34A C -0.2115(3) 0.7365(2) 0.9398(2) 0.0280(11) Uani 1 d . . .
H34A H -0.2518 0.6980 0.9511 0.034 Uiso 1 calc . . R
H34B H -0.1624 0.7620 0.9765 0.034 Uiso 1 calc . . R
C35A C -0.1729(3) 0.7000(2) 0.8914(2) 0.0295(11) Uani 1 d . . .
H35A H -0.1382 0.6648 0.9083 0.035 Uiso 1 calc . . R
H35B H -0.2224 0.6720 0.8558 0.035 Uiso 1 calc . . R
C36A C -0.1115(3) 0.7603(2) 0.8719(2) 0.0266(10) Uani 1 d . . .
H36A H -0.0597 0.7862 0.9070 0.032 Uiso 1 calc . . R
H36B H -0.0888 0.7368 0.8403 0.032 Uiso 1 calc . . R
C37A C 0.1213(3) 0.7051(2) 0.83673(19) 0.0164(8) Uani 1 d . . .
C38A C 0.0887(3) 0.6183(2) 0.83357(19) 0.0191(9) Uani 1 d . . .
C39A C 0.3712(3) 0.8445(2) 0.8239(2) 0.0239(10) Uani 1 d . . .
H39A H 0.3218 0.8582 0.7950 0.029 Uiso 1 calc . . R
H39B H 0.3773 0.7952 0.8061 0.029 Uiso 1 calc . . R
C40A C 0.4587(3) 0.9020(3) 0.8346(2) 0.0366(12) Uani 1 d . . .
H40A H 0.4733 0.9022 0.7961 0.044 Uiso 1 calc . . R
H40B H 0.4505 0.9519 0.8489 0.044 Uiso 1 calc . . R
C41A C 0.5364(3) 0.8847(3) 0.8817(2) 0.0384(13) Uani 1 d . . .
H41A H 0.5901 0.9251 0.8906 0.046 Uiso 1 calc . . R
H41B H 0.5503 0.8382 0.8651 0.046 Uiso 1 calc . . R
C42A C 0.5122(3) 0.8767(3) 0.9412(2) 0.0348(12) Uani 1 d . . .
H42A H 0.5602 0.8603 0.9690 0.042 Uiso 1 calc . . R
H42B H 0.5074 0.9253 0.9611 0.042 Uiso 1 calc . . R
C43A C 0.4223(3) 0.8196(3) 0.9278(2) 0.0286(11) Uani 1 d . . .
H43A H 0.4290 0.7696 0.9121 0.034 Uiso 1 calc . . R
H43B H 0.4056 0.8179 0.9655 0.034 Uiso 1 calc . . R
C44A C 0.2965(3) 0.9391(2) 0.9831(2) 0.0250(10) Uani 1 d . . .
H44A H 0.3361 0.9586 0.9599 0.030 Uiso 1 calc . . R
H44B H 0.3332 0.9449 1.0255 0.030 Uiso 1 calc . . R
C45A C 0.2236(3) 0.9848(2) 0.9809(2) 0.0287(10) Uani 1 d . . .
H45A H 0.1908 0.9834 0.9383 0.034 Uiso 1 calc . . R
H45B H 0.2522 1.0370 1.0002 0.034 Uiso 1 calc . . R
C46A C 0.1570(3) 0.9529(2) 1.0142(2) 0.0316(11) Uani 1 d . . .
H46A H 0.1881 0.9601 1.0579 0.038 Uiso 1 calc . . R
H46B H 0.1080 0.9796 1.0093 0.038 Uiso 1 calc . . R
C47A C 0.1180(3) 0.8691(3) 0.9878(2) 0.0327(11) Uani 1 d . . .
H47A H 0.0799 0.8627 0.9457 0.039 Uiso 1 calc . . R
H47B H 0.0800 0.8484 1.0116 0.039 Uiso 1 calc . . R
C48A C 0.1926(3) 0.8256(2) 0.9889(2) 0.0266(10) Uani 1 d . . .
H48A H 0.2258 0.8264 1.0313 0.032 Uiso 1 calc . . R
H48B H 0.1653 0.7733 0.9690 0.032 Uiso 1 calc . . R
Nd2 Nd -0.440807(14) 0.350330(12) 0.748887(10) 0.01546(6) Uani 1 d . . .
Cl1B Cl -0.61332(9) 0.26535(7) 0.49168(6) 0.0435(3) Uani 1 d . . .
Cl2B Cl -0.69628(9) 0.18659(10) 0.56957(6) 0.0641(5) Uani 1 d . . .
Cl3B Cl -0.58853(9) 0.11746(7) 0.50560(7) 0.0487(4) Uani 1 d . . .
Cl4B Cl -0.47106(12) 0.60944(7) 0.78439(8) 0.0639(5) Uani 1 d . . .
Cl5B Cl -0.43321(9) 0.59798(7) 0.91260(7) 0.0560(4) Uani 1 d . . .
Cl6B Cl -0.61072(7) 0.60283(6) 0.84353(6) 0.0303(3) Uani 1 d . . .
Cl7B Cl -0.31621(7) 0.07967(6) 0.83365(5) 0.0272(2) Uani 1 d . . .
Cl8B Cl -0.48823(7) 0.07843(6) 0.74933(5) 0.0246(2) Uani 1 d . . .
Cl9B Cl -0.46211(7) 0.11418(6) 0.88062(5) 0.0258(2) Uani 1 d . . .
P1B P -0.33681(8) 0.27783(6) 0.63482(5) 0.0219(2) Uani 1 d . . .
P2B P -0.64856(7) 0.35404(6) 0.78854(5) 0.0171(2) Uani 1 d . . .
P3B P -0.25823(7) 0.33405(6) 0.87907(5) 0.0166(2) Uani 1 d . . .
O1B O -0.52488(18) 0.25825(15) 0.65133(13) 0.0222(7) Uani 1 d . . .
O2B O -0.33511(18) 0.32152(15) 0.69541(13) 0.0229(7) Uani 1 d . . .
O3B O -0.46385(17) 0.45595(15) 0.81685(13) 0.0206(6) Uani 1 d . . .
O4B O -0.59366(17) 0.31656(14) 0.75376(13) 0.0180(6) Uani 1 d . . .
O5B O -0.43711(18) 0.23716(15) 0.78957(15) 0.0262(7) Uani 1 d . . .
O6B O -0.30466(17) 0.37539(15) 0.83187(13) 0.0200(6) Uani 1 d . . .
N1B N -0.3491(2) 0.48044(18) 0.73336(16) 0.0187(8) Uani 1 d . . .
N2B N -0.5252(2) 0.42075(18) 0.66405(16) 0.0186(7) Uani 1 d . . .
N3B N -0.4370(2) 0.2464(2) 0.58407(17) 0.0285(9) Uani 1 d . . .
N4B N -0.2707(2) 0.33128(19) 0.60567(17) 0.0226(8) Uani 1 d . . .
N5B N -0.2954(2) 0.2016(2) 0.63879(18) 0.0274(9) Uani 1 d . . .
N6B N -0.6173(2) 0.44573(17) 0.80962(16) 0.0191(8) Uani 1 d . . .
N7B N -0.7560(2) 0.34290(18) 0.74938(17) 0.0218(8) Uani 1 d . . .
N8B N -0.6504(2) 0.31565(19) 0.84850(17) 0.0238(8) Uani 1 d . . .
N9B N -0.3018(2) 0.24303(18) 0.86579(16) 0.0177(7) Uani 1 d . . .
N10B N -0.1501(2) 0.34865(18) 0.88160(16) 0.0197(8) Uani 1 d . . .
N11B N -0.2543(2) 0.36508(18) 0.95042(16) 0.0205(8) Uani 1 d . . .
C1B C -0.2662(3) 0.5111(2) 0.76848(19) 0.0181(9) Uani 1 d . . .
H1B H -0.2430 0.4910 0.8028 0.022 Uiso 1 calc . . R
C2B C -0.2105(3) 0.5730(2) 0.7568(2) 0.0226(9) Uani 1 d . . .
H2B H -0.1524 0.5942 0.7835 0.027 Uiso 1 calc . . R
C3B C -0.2429(3) 0.6014(2) 0.7056(2) 0.0220(9) Uani 1 d . . .
H3B H -0.2061 0.6410 0.6962 0.026 Uiso 1 calc . . R
C4B C -0.3313(3) 0.5709(2) 0.6674(2) 0.0206(9) Uani 1 d . . .
C5B C -0.3833(2) 0.5100(2) 0.68345(18) 0.0153(8) Uani 1 d . . .
C6B C -0.3724(3) 0.5983(2) 0.6135(2) 0.0257(10) Uani 1 d . . .
H6B H -0.3378 0.6376 0.6022 0.031 Uiso 1 calc . . R
C7B C -0.4584(3) 0.5693(2) 0.5790(2) 0.0250(10) Uani 1 d . . .
H7B H -0.4823 0.5886 0.5443 0.030 Uiso 1 calc . . R
C8B C -0.5151(3) 0.5084(2) 0.5950(2) 0.0211(9) Uani 1 d . . .
C9B C -0.4761(3) 0.4787(2) 0.64664(18) 0.0164(8) Uani 1 d . . .
C10B C -0.6061(3) 0.4778(2) 0.5622(2) 0.0239(10) Uani 1 d . . .
H10B H -0.6334 0.4958 0.5275 0.029 Uiso 1 calc . . R
C11B C -0.6555(3) 0.4208(2) 0.5812(2) 0.0260(10) Uani 1 d . . .
H11B H -0.7168 0.4009 0.5606 0.031 Uiso 1 calc . . R
C12B C -0.6118(3) 0.3935(2) 0.6319(2) 0.0243(10) Uani 1 d . . .
H12B H -0.6450 0.3540 0.6439 0.029 Uiso 1 calc . . R
C13B C -0.5106(3) 0.2402(2) 0.6008(2) 0.0218(9) Uani 1 d . . .
C14B C -0.5977(3) 0.2039(2) 0.5448(2) 0.0268(10) Uani 1 d . . .
C15B C -0.2596(3) 0.3051(2) 0.5451(2) 0.0272(10) Uani 1 d . . .
H15C H -0.2915 0.3311 0.5151 0.033 Uiso 1 calc . . R
H15D H -0.2859 0.2514 0.5317 0.033 Uiso 1 calc . . R
C16B C -0.1592(3) 0.3206(3) 0.5488(2) 0.0287(11) Uani 1 d . . .
H16C H -0.1528 0.3072 0.5080 0.034 Uiso 1 calc . . R
H16D H -0.1288 0.2897 0.5749 0.034 Uiso 1 calc . . R
C17B C -0.1147(3) 0.4040(3) 0.5752(2) 0.0331(11) Uani 1 d . . .
H17C H -0.0494 0.4115 0.5823 0.040 Uiso 1 calc . . R
H17D H -0.1374 0.4339 0.5453 0.040 Uiso 1 calc . . R
C18B C -0.1330(3) 0.4316(3) 0.6347(2) 0.0310(11) Uani 1 d . . .
H18C H -0.1105 0.4860 0.6467 0.037 Uiso 1 calc . . R
H18D H -0.1007 0.4087 0.6669 0.037 Uiso 1 calc . . R
C19B C -0.2351(3) 0.4120(2) 0.6281(2) 0.0261(10) Uani 1 d . . .
H19C H -0.2449 0.4266 0.6676 0.031 Uiso 1 calc . . R
H19D H -0.2668 0.4395 0.5994 0.031 Uiso 1 calc . . R
C20B C -0.3539(3) 0.1272(2) 0.6348(2) 0.0356(12) Uani 1 d . . .
H20C H -0.4122 0.1213 0.6042 0.043 Uiso 1 calc . . R
H20D H -0.3647 0.1241 0.6742 0.043 Uiso 1 calc . . R
C21B C -0.3085(4) 0.0646(3) 0.6173(2) 0.0405(13) Uani 1 d . . .
H21C H -0.3465 0.0161 0.6163 0.049 Uiso 1 calc . . R
H21D H -0.3022 0.0653 0.5764 0.049 Uiso 1 calc . . R
C22B C -0.2164(4) 0.0738(3) 0.6626(3) 0.0478(15) Uani 1 d . . .
H22C H -0.1870 0.0351 0.6490 0.057 Uiso 1 calc . . R
H22D H -0.2233 0.0674 0.7025 0.057 Uiso 1 calc . . R
C23B C -0.1572(3) 0.1515(3) 0.6684(3) 0.0427(14) Uani 1 d . . .
H23C H -0.1002 0.1585 0.7005 0.051 Uiso 1 calc . . R
H23D H -0.1436 0.1556 0.6299 0.051 Uiso 1 calc . . R
C24B C -0.2065(3) 0.2118(2) 0.6838(2) 0.0322(11) Uani 1 d . . .
H24C H -0.2145 0.2105 0.7242 0.039 Uiso 1 calc . . R
H24D H -0.1697 0.2610 0.6854 0.039 Uiso 1 calc . . R
C25B C -0.5329(3) 0.4807(2) 0.81951(18) 0.0174(8) Uani 1 d . . .
C26B C -0.5149(3) 0.5682(2) 0.8394(2) 0.0220(9) Uani 1 d . . .
C27B C -0.7907(3) 0.3956(2) 0.7113(2) 0.0255(10) Uani 1 d . . .
H27C H -0.7842 0.3825 0.6704 0.031 Uiso 1 calc . . R
H27D H -0.7553 0.4466 0.7295 0.031 Uiso 1 calc . . R
C28B C -0.8894(3) 0.3922(2) 0.7064(2) 0.0300(11) Uani 1 d . . .
H28C H -0.9119 0.4261 0.6802 0.036 Uiso 1 calc . . R
H28D H -0.8952 0.4088 0.7469 0.036 Uiso 1 calc . . R
C29B C -0.9462(3) 0.3124(2) 0.6798(2) 0.0323(12) Uani 1 d . . .
H29C H -1.0084 0.3106 0.6804 0.039 Uiso 1 calc . . R
H29D H -0.9470 0.2982 0.6373 0.039 Uiso 1 calc . . R
C30B C -0.9073(3) 0.2571(2) 0.7170(2) 0.0312(11) Uani 1 d . . .
H30C H -0.9155 0.2665 0.7576 0.037 Uiso 1 calc . . R
H30D H -0.9402 0.2060 0.6968 0.037 Uiso 1 calc . . R
C31B C -0.8076(3) 0.2644(2) 0.7232(2) 0.0262(10) Uani 1 d . . .
H31C H -0.7836 0.2313 0.7497 0.031 Uiso 1 calc . . R
H31D H -0.8001 0.2489 0.6830 0.031 Uiso 1 calc . . R
C32B C -0.6876(3) 0.3497(3) 0.8955(2) 0.0337(12) Uani 1 d . . .
H32C H -0.7184 0.3879 0.8803 0.040 Uiso 1 calc . . R
H32D H -0.6382 0.3742 0.9324 0.040 Uiso 1 calc . . R
C33B C -0.7539(3) 0.2902(3) 0.9111(2) 0.0317(11) Uani 1 d . . .
H33C H -0.8058 0.2686 0.8750 0.038 Uiso 1 calc . . R
H33D H -0.7757 0.3132 0.9433 0.038 Uiso 1 calc . . R
C34B C -0.7075(3) 0.2282(2) 0.9325(2) 0.0293(11) Uani 1 d . . .
H34C H -0.7508 0.1894 0.9411 0.035 Uiso 1 calc . . R
H34D H -0.6580 0.2491 0.9701 0.035 Uiso 1 calc . . R
C35B C -0.6706(3) 0.1939(2) 0.8823(2) 0.0240(10) Uani 1 d . . .
H35C H -0.6383 0.1562 0.8967 0.029 Uiso 1 calc . . R
H35D H -0.7209 0.1691 0.8460 0.029 Uiso 1 calc . . R
C36B C -0.6065(3) 0.2547(2) 0.8652(2) 0.0218(9) Uani 1 d . . .
H36C H -0.5522 0.2748 0.8999 0.026 Uiso 1 calc . . R
H36D H -0.5882 0.2324 0.8309 0.026 Uiso 1 calc . . R
C37B C -0.3787(3) 0.2115(2) 0.82488(19) 0.0166(8) Uani 1 d . . .
C38B C -0.4086(3) 0.1237(2) 0.82103(19) 0.0189(9) Uani 1 d . . .
C39B C -0.1266(3) 0.3453(3) 0.8238(2) 0.0278(10) Uani 1 d . . .
H39C H -0.1717 0.3619 0.7938 0.033 Uiso 1 calc . . R
H39D H -0.1264 0.2937 0.8075 0.033 Uiso 1 calc . . R
C40B C -0.0339(3) 0.3953(3) 0.8349(2) 0.0378(13) Uani 1 d . . .
H40C H -0.0361 0.4475 0.8474 0.045 Uiso 1 calc . . R
H40D H -0.0176 0.3910 0.7968 0.045 Uiso 1 calc . . R
C41B C 0.0386(3) 0.3744(3) 0.8843(3) 0.0435(14) Uani 1 d . . .
H41C H 0.0477 0.3250 0.8695 0.052 Uiso 1 calc . . R
H41D H 0.0959 0.4108 0.8934 0.052 Uiso 1 calc . . R
C42B C 0.0096(3) 0.3731(3) 0.9425(2) 0.0389(13) Uani 1 d . . .
H42C H 0.0093 0.4241 0.9605 0.047 Uiso 1 calc . . R
H42D H 0.0532 0.3547 0.9722 0.047 Uiso 1 calc . . R
C43B C -0.0848(3) 0.3227(2) 0.9287(2) 0.0278(11) Uani 1 d . . .
H43C H -0.0837 0.2708 0.9140 0.033 Uiso 1 calc . . R
H43D H -0.1032 0.3248 0.9660 0.033 Uiso 1 calc . . R
C44B C -0.2102(3) 0.4446(2) 0.9780(2) 0.0245(10) Uani 1 d . . .
H44C H -0.1681 0.4630 0.9562 0.029 Uiso 1 calc . . R
H44D H -0.1756 0.4481 1.0206 0.029 Uiso 1 calc . . R
C45B C -0.2791(3) 0.4941(2) 0.9758(2) 0.0296(11) Uani 1 d . . .
H45C H -0.3086 0.4959 0.9333 0.035 Uiso 1 calc . . R
H45D H -0.2480 0.5452 0.9973 0.035 Uiso 1 calc . . R
C46B C -0.3505(3) 0.4630(3) 1.0057(2) 0.0311(11) Uani 1 d . . .
H46C H -0.3220 0.4671 1.0495 0.037 Uiso 1 calc . . R
H46D H -0.3968 0.4924 1.0009 0.037 Uiso 1 calc . . R
C47B C -0.3942(3) 0.3808(3) 0.9763(2) 0.0316(11) Uani 1 d . . .
H47C H -0.4362 0.3608 0.9977 0.038 Uiso 1 calc . . R
H47D H -0.4286 0.3775 0.9337 0.038 Uiso 1 calc . . R
C48B C -0.3233(3) 0.3337(2) 0.9785(2) 0.0264(10) Uani 1 d . . .
H48C H -0.2939 0.3319 1.0210 0.032 Uiso 1 calc . . R
H48D H -0.3529 0.2824 0.9568 0.032 Uiso 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
Nd1A O1A 2.531(3) . ?
Nd1A O2A 2.361(3) . ?
Nd1A O3A 2.439(3) . ?
Nd1A O4A 2.418(2) . ?
Nd1A O5A 2.381(2) . ?
Nd1A O6A 2.380(3) . ?
Nd1A N1A 2.673(3) . ?
Nd1A N2A 2.649(3) . ?
Cl1A C14A 1.765(4) . ?
Cl2A C14A 1.750(4) . ?
Cl3A C14A 1.743(5) . ?
Cl4A C26A 1.782(4) . ?
Cl5A C26A 1.770(4) . ?
Cl6A C26A 1.764(4) . ?
Cl7A C38A 1.761(4) . ?
Cl8A C38A 1.761(4) . ?
Cl9A C38A 1.797(4) . ?
P1A O2A 1.500(3) . ?
P1A N3A 1.625(4) . ?
P1A N4A 1.655(3) . ?
P1A N5A 1.647(3) . ?
P2A O4A 1.503(3) . ?
P2A N6A 1.638(3) . ?
P2A N7A 1.649(4) . ?
P2A N8A 1.638(3) . ?
P3A O6A 1.506(3) . ?
P3A N9A 1.651(3) . ?
P3A N10A 1.638(3) . ?
P3A N11A 1.632(4) . ?
O1A C13A 1.259(5) . ?
O3A C25A 1.257(4) . ?
O5A C37A 1.270(4) . ?
N1A C1A 1.327(5) . ?
N1A C5A 1.362(5) . ?
N2A C9A 1.365(4) . ?
N2A C12A 1.340(5) . ?
N3A C13A 1.296(5) . ?
N4A C15A 1.486(5) . ?
N4A C19A 1.468(5) . ?
N5A C20A 1.471(5) . ?
N5A C24A 1.475(5) . ?
N6A C25A 1.296(5) . ?
N7A C27A 1.460(5) . ?
N7A C31A 1.467(5) . ?
N8A C32A 1.483(6) . ?
N8A C36A 1.460(5) . ?
N9A C37A 1.283(5) . ?
N10A C39A 1.462(5) . ?
N10A C43A 1.472(5) . ?
N11A C44A 1.475(5) . ?
N11A C48A 1.468(5) . ?
C1A C2A 1.409(5) . ?
C2A C3A 1.373(6) . ?
C3A C4A 1.390(6) . ?
C4A C5A 1.412(5) . ?
C4A C6A 1.442(6) . ?
C5A C9A 1.439(6) . ?
C6A C7A 1.338(6) . ?
C7A C8A 1.439(5) . ?
C8A C9A 1.416(5) . ?
C8A C10A 1.407(6) . ?
C10A C11A 1.357(5) . ?
C11A C12A 1.385(5) . ?
C13A C14A 1.578(6) . ?
C15A C16A 1.509(5) . ?
C16A C17A 1.529(7) . ?
C17A C18A 1.516(7) . ?
C18A C19A 1.514(5) . ?
C20A C21A 1.511(6) . ?
C21A C22A 1.514(5) . ?
C22A C23A 1.523(6) . ?
C23A C24A 1.515(6) . ?
C25A C26A 1.558(5) . ?
C27A C28A 1.521(5) . ?
C28A C29A 1.518(6) . ?
C29A C30A 1.517(5) . ?
C30A C31A 1.504(6) . ?
C32A C33A 1.521(5) . ?
C33A C34A 1.516(6) . ?
C34A C35A 1.528(6) . ?
C35A C36A 1.525(5) . ?
C37A C38A 1.568(5) . ?
C39A C40A 1.509(6) . ?
C40A C41A 1.509(6) . ?
C41A C42A 1.526(6) . ?
C42A C43A 1.524(6) . ?
C44A C45A 1.522(6) . ?
C45A C46A 1.528(5) . ?
C46A C47A 1.522(6) . ?
C47A C48A 1.522(6) . ?
Nd2 O1B 2.491(3) . ?
Nd2 O2B 2.390(3) . ?
Nd2 O3B 2.454(3) . ?
Nd2 O4B 2.394(2) . ?
Nd2 O5B 2.392(2) . ?
Nd2 O6B 2.373(3) . ?
Nd2 N1B 2.675(3) . ?
Nd2 N2B 2.670(3) . ?
Cl1B C14B 1.769(4) . ?
Cl2B C14B 1.769(4) . ?
Cl3B C14B 1.761(5) . ?
Cl4B C26B 1.779(4) . ?
Cl5B C26B 1.765(5) . ?
Cl6B C26B 1.747(4) . ?
Cl7B C38B 1.755(4) . ?
Cl8B C38B 1.766(4) . ?
Cl9B C38B 1.792(4) . ?
P1B O2B 1.497(3) . ?
P1B N3B 1.634(4) . ?
P1B N4B 1.631(3) . ?
P1B N5B 1.645(4) . ?
P2B O4B 1.505(3) . ?
P2B N6B 1.630(3) . ?
P2B N7B 1.642(3) . ?
P2B N8B 1.633(3) . ?
P3B O6B 1.509(3) . ?
P3B N9B 1.639(3) . ?
P3B N10B 1.646(3) . ?
P3B N11B 1.638(4) . ?
O1B C13B 1.250(5) . ?
O3B C25B 1.255(4) . ?
O5B C37B 1.256(4) . ?
N1B C1B 1.307(5) . ?
N1B C5B 1.356(5) . ?
N2B C9B 1.365(4) . ?
N2B C12B 1.324(5) . ?
N3B C13B 1.295(5) . ?
N4B C15B 1.470(5) . ?
N4B C19B 1.452(5) . ?
N5B C20B 1.477(5) . ?
N5B C24B 1.458(6) . ?
N6B C25B 1.305(5) . ?
N7B C27B 1.468(5) . ?
N7B C31B 1.475(5) . ?
N8B C32B 1.472(5) . ?
N8B C36B 1.455(5) . ?
N9B C37B 1.292(5) . ?
N10B C39B 1.462(5) . ?
N10B C43B 1.472(5) . ?
N11B C44B 1.469(5) . ?
N11B C48B 1.469(4) . ?
C1B C2B 1.405(5) . ?
C2B C3B 1.360(5) . ?
C3B C4B 1.393(6) . ?
C4B C5B 1.410(5) . ?
C4B C6B 1.435(5) . ?
C5B C9B 1.438(5) . ?
C6B C7B 1.336(6) . ?
C7B C8B 1.449(5) . ?
C8B C9B 1.409(5) . ?
C8B C10B 1.393(6) . ?
C10B C11B 1.377(5) . ?
C11B C12B 1.389(5) . ?
C13B C14B 1.569(6) . ?
C15B C16B 1.521(6) . ?
C16B C17B 1.528(6) . ?
C17B C18B 1.506(6) . ?
C18B C19B 1.532(6) . ?
C20B C21B 1.515(7) . ?
C21B C22B 1.501(7) . ?
C22B C23B 1.523(6) . ?
C23B C24B 1.509(6) . ?
C25B C26B 1.558(5) . ?
C27B C28B 1.506(5) . ?
C28B C29B 1.518(6) . ?
C29B C30B 1.518(5) . ?
C30B C31B 1.506(5) . ?
C32B C33B 1.513(5) . ?
C33B C34B 1.521(5) . ?
C34B C35B 1.528(6) . ?
C35B C36B 1.525(5) . ?
C37B C38B 1.576(5) . ?
C39B C40B 1.507(6) . ?
C40B C41B 1.521(6) . ?
C41B C42B 1.519(6) . ?
C42B C43B 1.523(6) . ?
C44B C45B 1.521(6) . ?
C45B C46B 1.526(5) . ?
C46B C47B 1.518(6) . ?
C47B C48B 1.515(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
O1A Nd1A N1A 111.76(9) . . ?
O1A Nd1A N2A 70.01(10) . . ?
O2A Nd1A O1A 70.14(9) . . ?
O2A Nd1A O3A 137.65(9) . . ?
O2A Nd1A O4A 148.21(10) . . ?
O2A Nd1A O5A 90.87(9) . . ?
O2A Nd1A O6A 75.69(10) . . ?
O2A Nd1A N1A 71.19(9) . . ?
O2A Nd1A N2A 96.41(9) . . ?
O3A Nd1A O1A 143.74(9) . . ?
O3A Nd1A N1A 71.24(9) . . ?
O3A Nd1A N2A 82.03(10) . . ?
O4A Nd1A O1A 78.38(9) . . ?
O4A Nd1A O3A 72.81(9) . . ?
O4A Nd1A N1A 126.96(9) . . ?
O4A Nd1A N2A 76.37(9) . . ?
O5A Nd1A O1A 83.35(10) . . ?
O5A Nd1A O3A 112.72(9) . . ?
O5A Nd1A O4A 81.03(8) . . ?
O5A Nd1A N1A 149.42(10) . . ?
O5A Nd1A N2A 147.86(10) . . ?
O6A Nd1A O1A 137.74(9) . . ?
O6A Nd1A O3A 78.44(9) . . ?
O6A Nd1A O4A 129.42(9) . . ?
O6A Nd1A O5A 72.91(9) . . ?
O6A Nd1A N1A 78.63(9) . . ?
O6A Nd1A N2A 139.21(9) . . ?
N2A Nd1A N1A 61.21(10) . . ?
O2A P1A N3A 114.65(17) . . ?
O2A P1A N4A 114.84(18) . . ?
O2A P1A N5A 107.72(17) . . ?
N3A P1A N4A 104.30(18) . . ?
N3A P1A N5A 111.97(19) . . ?
N5A P1A N4A 102.81(16) . . ?
O4A P2A N6A 116.68(15) . . ?
O4A P2A N7A 114.34(19) . . ?
O4A P2A N8A 108.08(16) . . ?
N6A P2A N7A 101.69(17) . . ?
N8A P2A N6A 110.83(19) . . ?
N8A P2A N7A 104.51(18) . . ?
O6A P3A N9A 114.84(17) . . ?
O6A P3A N10A 107.61(15) . . ?
O6A P3A N11A 115.91(17) . . ?
N10A P3A N9A 109.76(17) . . ?
N11A P3A N9A 104.59(16) . . ?
N11A P3A N10A 103.50(18) . . ?
C13A O1A Nd1A 135.2(3) . . ?
P1A O2A Nd1A 141.71(17) . . ?
C25A O3A Nd1A 134.3(3) . . ?
P2A O4A Nd1A 133.53(16) . . ?
C37A O5A Nd1A 135.5(2) . . ?
P3A O6A Nd1A 137.03(15) . . ?
C1A N1A Nd1A 121.0(2) . . ?
C1A N1A C5A 118.2(3) . . ?
C5A N1A Nd1A 120.7(3) . . ?
C9A N2A Nd1A 121.7(3) . . ?
C12A N2A Nd1A 120.2(2) . . ?
C12A N2A C9A 117.6(3) . . ?
C13A N3A P1A 122.6(3) . . ?
C15A N4A P1A 119.1(3) . . ?
C19A N4A P1A 115.9(3) . . ?
C19A N4A C15A 112.2(3) . . ?
C20A N5A P1A 122.4(3) . . ?
C20A N5A C24A 111.2(3) . . ?
C24A N5A P1A 119.3(3) . . ?
C25A N6A P2A 120.9(3) . . ?
C27A N7A P2A 124.0(3) . . ?
C27A N7A C31A 113.5(4) . . ?
C31A N7A P2A 116.8(3) . . ?
C32A N8A P2A 118.8(3) . . ?
C36A N8A P2A 124.5(3) . . ?
C36A N8A C32A 113.7(4) . . ?
C37A N9A P3A 122.1(3) . . ?
C39A N10A P3A 121.1(3) . . ?
C39A N10A C43A 112.4(3) . . ?
C43A N10A P3A 121.8(3) . . ?
C44A N11A P3A 118.2(3) . . ?
C48A N11A P3A 122.6(3) . . ?
C48A N11A C44A 112.3(3) . . ?
N1A C1A C2A 122.8(4) . . ?
C3A C2A C1A 118.9(4) . . ?
C2A C3A C4A 119.8(4) . . ?
C3A C4A C5A 118.0(4) . . ?
C3A C4A C6A 123.5(3) . . ?
C5A C4A C6A 118.5(4) . . ?
N1A C5A C4A 122.3(4) . . ?
N1A C5A C9A 118.1(3) . . ?
C4A C5A C9A 119.6(4) . . ?
C7A C6A C4A 121.7(4) . . ?
C6A C7A C8A 121.7(4) . . ?
C9A C8A C7A 118.1(4) . . ?
C10A C8A C7A 124.5(4) . . ?
C10A C8A C9A 117.4(3) . . ?
N2A C9A C5A 117.5(4) . . ?
N2A C9A C8A 122.2(4) . . ?
C8A C9A C5A 120.3(3) . . ?
C11A C10A C8A 119.9(4) . . ?
C10A C11A C12A 119.5(4) . . ?
N2A C12A C11A 123.5(4) . . ?
O1A C13A N3A 133.5(4) . . ?
O1A C13A C14A 114.8(4) . . ?
N3A C13A C14A 111.7(4) . . ?
Cl2A C14A Cl1A 108.7(3) . . ?
Cl3A C14A Cl1A 107.8(3) . . ?
Cl3A C14A Cl2A 107.4(2) . . ?
C13A C14A Cl1A 107.4(3) . . ?
C13A C14A Cl2A 112.4(3) . . ?
C13A C14A Cl3A 113.0(3) . . ?
N4A C15A C16A 109.4(3) . . ?
C15A C16A C17A 111.4(4) . . ?
C18A C17A C16A 109.1(4) . . ?
C19A C18A C17A 110.2(4) . . ?
N4A C19A C18A 110.3(4) . . ?
N5A C20A C21A 112.0(3) . . ?
C20A C21A C22A 110.6(4) . . ?
C21A C22A C23A 110.4(4) . . ?
C24A C23A C22A 110.1(4) . . ?
N5A C24A C23A 111.6(4) . . ?
O3A C25A N6A 131.2(4) . . ?
O3A C25A C26A 113.9(3) . . ?
N6A C25A C26A 114.8(3) . . ?
Cl5A C26A Cl4A 109.0(2) . . ?
Cl6A C26A Cl4A 107.63(19) . . ?
Cl6A C26A Cl5A 108.0(2) . . ?
C25A C26A Cl4A 108.8(3) . . ?
C25A C26A Cl5A 109.0(2) . . ?
C25A C26A Cl6A 114.3(3) . . ?
N7A C27A C28A 109.7(3) . . ?
C29A C28A C27A 111.2(4) . . ?
C30A C29A C28A 110.1(4) . . ?
C31A C30A C29A 111.0(3) . . ?
N7A C31A C30A 111.3(4) . . ?
N8A C32A C33A 109.7(4) . . ?
C34A C33A C32A 110.8(4) . . ?
C33A C34A C35A 109.2(3) . . ?
C36A C35A C34A 110.3(4) . . ?
N8A C36A C35A 109.4(3) . . ?
O5A C37A N9A 132.6(4) . . ?
O5A C37A C38A 112.0(3) . . ?
N9A C37A C38A 115.3(3) . . ?
Cl7A C38A Cl9A 108.7(2) . . ?
Cl8A C38A Cl7A 108.4(2) . . ?
Cl8A C38A Cl9A 109.3(2) . . ?
C37A C38A Cl7A 113.3(3) . . ?
C37A C38A Cl8A 112.0(3) . . ?
C37A C38A Cl9A 105.0(3) . . ?
N10A C39A C40A 110.1(4) . . ?
C41A C40A C39A 111.2(4) . . ?
C40A C41A C42A 110.9(4) . . ?
C43A C42A C41A 110.7(4) . . ?
N10A C43A C42A 109.9(3) . . ?
N11A C44A C45A 111.6(3) . . ?
C44A C45A C46A 110.6(3) . . ?
C47A C46A C45A 109.9(4) . . ?
C46A C47A C48A 111.8(4) . . ?
N11A C48A C47A 111.4(3) . . ?
O1B Nd2 N1B 114.40(9) . . ?
O1B Nd2 N2B 69.72(10) . . ?
O2B Nd2 O1B 70.96(9) . . ?
O2B Nd2 O3B 139.91(9) . . ?
O2B Nd2 O4B 145.47(10) . . ?
O2B Nd2 O5B 90.10(9) . . ?
O2B Nd2 N1B 72.02(10) . . ?
O2B Nd2 N2B 94.28(9) . . ?
O3B Nd2 O1B 139.61(9) . . ?
O3B Nd2 N1B 70.73(9) . . ?
O3B Nd2 N2B 80.57(10) . . ?
O4B Nd2 O1B 75.08(9) . . ?
O4B Nd2 O3B 73.06(9) . . ?
O4B Nd2 N1B 129.83(9) . . ?
O4B Nd2 N2B 79.53(9) . . ?
O5B Nd2 O1B 82.21(10) . . ?
O5B Nd2 O3B 114.92(10) . . ?
O5B Nd2 O4B 79.18(9) . . ?
O5B Nd2 N1B 148.35(10) . . ?
O5B Nd2 N2B 148.27(10) . . ?
O6B Nd2 O1B 140.85(9) . . ?
O6B Nd2 O2B 79.09(10) . . ?
O6B Nd2 O3B 79.21(9) . . ?
O6B Nd2 O4B 127.13(9) . . ?
O6B Nd2 O5B 73.06(9) . . ?
O6B Nd2 N1B 77.93(9) . . ?
O6B Nd2 N2B 138.60(9) . . ?
N2B Nd2 N1B 61.36(10) . . ?
O2B P1B N3B 116.05(18) . . ?
O2B P1B N4B 108.05(18) . . ?
O2B P1B N5B 115.04(19) . . ?
N3B P1B N5B 103.3(2) . . ?
N4B P1B N3B 109.30(18) . . ?
N4B P1B N5B 104.44(18) . . ?
O4B P2B N6B 116.51(15) . . ?
O4B P2B N7B 114.20(18) . . ?
O4B P2B N8B 108.97(16) . . ?
N6B P2B N7B 101.37(17) . . ?
N6B P2B N8B 109.91(19) . . ?
N8B P2B N7B 105.15(17) . . ?
O6B P3B N9B 114.68(17) . . ?
O6B P3B N10B 107.57(15) . . ?
O6B P3B N11B 115.77(17) . . ?
N9B P3B N10B 109.71(17) . . ?
N11B P3B N9B 105.23(16) . . ?
N11B P3B N10B 103.23(18) . . ?
C13B O1B Nd2 135.2(2) . . ?
P1B O2B Nd2 138.46(17) . . ?
C25B O3B Nd2 133.0(3) . . ?
P2B O4B Nd2 133.81(16) . . ?
C37B O5B Nd2 136.5(2) . . ?
P3B O6B Nd2 137.46(15) . . ?
C1B N1B Nd2 121.0(2) . . ?
C1B N1B C5B 118.6(3) . . ?
C5B N1B Nd2 119.8(3) . . ?
C9B N2B Nd2 119.9(2) . . ?
C12B N2B Nd2 120.8(2) . . ?
C12B N2B C9B 118.6(3) . . ?
C13B N3B P1B 120.9(3) . . ?
C15B N4B P1B 121.4(3) . . ?
C19B N4B P1B 124.4(3) . . ?
C19B N4B C15B 112.8(3) . . ?
C20B N5B P1B 121.6(3) . . ?
C24B N5B P1B 115.7(3) . . ?
C24B N5B C20B 111.0(3) . . ?
C25B N6B P2B 120.8(3) . . ?
C27B N7B P2B 123.9(2) . . ?
C27B N7B C31B 111.4(3) . . ?
C31B N7B P2B 116.4(3) . . ?
C32B N8B P2B 119.8(3) . . ?
C36B N8B P2B 125.4(3) . . ?
C36B N8B C32B 114.2(3) . . ?
C37B N9B P3B 122.5(3) . . ?
C39B N10B P3B 118.9(3) . . ?
C39B N10B C43B 112.1(3) . . ?
C43B N10B P3B 120.2(2) . . ?
C44B N11B P3B 118.2(2) . . ?
C44B N11B C48B 112.9(3) . . ?
C48B N11B P3B 123.0(3) . . ?
N1B C1B C2B 123.1(4) . . ?
C3B C2B C1B 118.8(4) . . ?
C2B C3B C4B 119.8(3) . . ?
C3B C4B C5B 117.6(4) . . ?
C3B C4B C6B 123.8(3) . . ?
C5B C4B C6B 118.5(4) . . ?
N1B C5B C4B 122.0(4) . . ?
N1B C5B C9B 118.5(3) . . ?
C4B C5B C9B 119.5(3) . . ?
C7B C6B C4B 122.3(4) . . ?
C6B C7B C8B 120.9(4) . . ?
C9B C8B C7B 118.3(4) . . ?
C10B C8B C7B 123.5(4) . . ?
C10B C8B C9B 118.3(3) . . ?
N2B C9B C5B 118.1(3) . . ?
N2B C9B C8B 121.4(4) . . ?
C8B C9B C5B 120.5(3) . . ?
C11B C10B C8B 119.7(4) . . ?
C10B C11B C12B 118.7(4) . . ?
N2B C12B C11B 123.4(4) . . ?
O1B C13B N3B 132.8(4) . . ?
O1B C13B C14B 115.5(3) . . ?
N3B C13B C14B 111.6(4) . . ?
Cl2B C14B Cl1B 108.3(2) . . ?
Cl3B C14B Cl1B 107.9(2) . . ?
Cl3B C14B Cl2B 107.9(2) . . ?
C13B C14B Cl1B 110.1(3) . . ?
C13B C14B Cl2B 111.1(3) . . ?
C13B C14B Cl3B 111.5(3) . . ?
N4B C15B C16B 110.2(4) . . ?
C15B C16B C17B 110.3(4) . . ?
C18B C17B C16B 112.5(3) . . ?
C17B C18B C19B 111.1(4) . . ?
N4B C19B C18B 109.7(4) . . ?
N5B C20B C21B 110.2(4) . . ?
C22B C21B C20B 110.9(4) . . ?
C21B C22B C23B 110.7(4) . . ?
C24B C23B C22B 109.7(4) . . ?
N5B C24B C23B 112.2(4) . . ?
O3B C25B N6B 131.1(4) . . ?
O3B C25B C26B 114.8(3) . . ?
N6B C25B C26B 114.1(3) . . ?
Cl5B C26B Cl4B 109.1(2) . . ?
Cl6B C26B Cl4B 107.9(2) . . ?
Cl6B C26B Cl5B 107.4(2) . . ?
C25B C26B Cl4B 107.6(3) . . ?
C25B C26B Cl5B 109.7(3) . . ?
C25B C26B Cl6B 114.9(3) . . ?
N7B C27B C28B 110.3(3) . . ?
C27B C28B C29B 110.9(4) . . ?
C30B C29B C28B 110.4(4) . . ?
C31B C30B C29B 111.3(3) . . ?
N7B C31B C30B 111.2(4) . . ?
N8B C32B C33B 110.7(4) . . ?
C32B C33B C34B 110.1(4) . . ?
C33B C34B C35B 109.4(3) . . ?
C36B C35B C34B 110.9(4) . . ?
N8B C36B C35B 111.0(3) . . ?
O5B C37B N9B 132.9(4) . . ?
O5B C37B C38B 113.0(3) . . ?
N9B C37B C38B 113.9(3) . . ?
Cl7B C38B Cl8B 108.7(2) . . ?
Cl7B C38B Cl9B 109.4(2) . . ?
Cl8B C38B Cl9B 108.9(2) . . ?
C37B C38B Cl7B 112.7(3) . . ?
C37B C38B Cl8B 111.8(3) . . ?
C37B C38B Cl9B 105.3(3) . . ?
N10B C39B C40B 109.8(4) . . ?
C39B C40B C41B 111.8(3) . . ?
C42B C41B C40B 110.0(4) . . ?
C41B C42B C43B 111.3(4) . . ?
N10B C43B C42B 109.3(3) . . ?
N11B C44B C45B 112.0(3) . . ?
C44B C45B C46B 110.3(3) . . ?
C47B C46B C45B 110.3(4) . . ?
C48B C47B C46B 111.4(4) . . ?
N11B C48B C47B 111.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1A O1A C13A N3A 10.5(7) . . . . ?
Nd1A O1A C13A C14A -166.9(2) . . . . ?
Nd1A O3A C25A N6A 34.5(6) . . . . ?
Nd1A O3A C25A C26A -148.5(3) . . . . ?
Nd1A O5A C37A N9A 26.5(7) . . . . ?
Nd1A O5A C37A C38A -157.1(3) . . . . ?
Nd1A N1A C1A C2A 172.3(3) . . . . ?
Nd1A N1A C5A C4A -172.0(3) . . . . ?
Nd1A N1A C5A C9A 6.9(5) . . . . ?
Nd1A N2A C9A C5A -8.4(5) . . . . ?
Nd1A N2A C9A C8A 171.9(3) . . . . ?
Nd1A N2A C12A C11A -172.4(3) . . . . ?
P1A N3A C13A O1A 3.1(7) . . . . ?
P1A N3A C13A C14A -179.5(3) . . . . ?
P1A N4A C15A C16A -161.7(3) . . . . ?
P1A N4A C19A C18A 159.1(3) . . . . ?
P1A N5A C20A C21A -93.6(4) . . . . ?
P1A N5A C24A C23A 94.1(4) . . . . ?
P2A N6A C25A O3A -0.6(6) . . . . ?
P2A N6A C25A C26A -177.6(3) . . . . ?
P2A N7A C27A C28A -150.5(3) . . . . ?
P2A N7A C31A C30A 148.5(3) . . . . ?
P2A N8A C32A C33A 141.3(3) . . . . ?
P2A N8A C36A C35A -141.7(4) . . . . ?
P3A N9A C37A O5A -0.9(7) . . . . ?
P3A N9A C37A C38A -177.2(3) . . . . ?
P3A N10A C39A C40A 143.8(3) . . . . ?
P3A N10A C43A C42A -144.6(3) . . . . ?
P3A N11A C44A C45A 94.7(4) . . . . ?
P3A N11A C48A C47A -94.4(4) . . . . ?
O1A Nd1A O2A P1A 15.6(2) . . . . ?
O1A Nd1A O3A C25A 11.1(4) . . . . ?
O1A Nd1A O4A P2A -160.0(2) . . . . ?
O1A Nd1A O5A C37A 120.6(4) . . . . ?
O1A Nd1A O6A P3A -51.2(3) . . . . ?
O1A Nd1A N1A C1A -132.2(3) . . . . ?
O1A Nd1A N1A C5A 42.7(3) . . . . ?
O1A Nd1A N2A C9A -122.4(3) . . . . ?
O1A Nd1A N2A C12A 48.9(3) . . . . ?
O1A C13A C14A Cl1A 100.2(4) . . . . ?
O1A C13A C14A Cl2A -19.4(5) . . . . ?
O1A C13A C14A Cl3A -141.1(3) . . . . ?
O2A Nd1A O1A C13A -14.8(3) . . . . ?
O2A Nd1A O3A C25A 141.2(3) . . . . ?
O2A Nd1A O4A P2A -168.05(16) . . . . ?
O2A Nd1A O5A C37A 50.7(4) . . . . ?
O2A Nd1A O6A P3A -87.9(2) . . . . ?
O2A Nd1A N1A C1A -73.7(3) . . . . ?
O2A Nd1A N1A C5A 101.2(3) . . . . ?
O2A Nd1A N2A C9A -56.2(3) . . . . ?
O2A Nd1A N2A C12A 115.1(3) . . . . ?
O2A P1A N3A C13A -3.5(4) . . . . ?
O2A P1A N4A C15A -90.1(4) . . . . ?
O2A P1A N4A C19A 48.6(4) . . . . ?
O2A P1A N5A C20A -169.3(3) . . . . ?
O2A P1A N5A C24A 42.7(4) . . . . ?
O3A Nd1A O1A C13A 131.9(3) . . . . ?
O3A Nd1A O2A P1A -135.6(2) . . . . ?
O3A Nd1A O4A P2A -2.29(18) . . . . ?
O3A Nd1A O5A C37A -93.2(4) . . . . ?
O3A Nd1A O6A P3A 126.0(2) . . . . ?
O3A Nd1A N1A C1A 86.4(3) . . . . ?
O3A Nd1A N1A C5A -98.7(3) . . . . ?
O3A Nd1A N2A C9A 81.1(3) . . . . ?
O3A Nd1A N2A C12A -107.6(3) . . . . ?
O3A C25A C26A Cl4A 51.6(4) . . . . ?
O3A C25A C26A Cl5A -67.1(4) . . . . ?
O3A C25A C26A Cl6A 171.9(3) . . . . ?
O4A Nd1A O1A C13A 169.7(4) . . . . ?
O4A Nd1A O2A P1A 23.9(3) . . . . ?
O4A Nd1A O3A C25A -27.7(3) . . . . ?
O4A Nd1A O5A C37A -160.2(4) . . . . ?
O4A Nd1A O6A P3A 69.9(3) . . . . ?
O4A Nd1A N1A C1A 136.2(3) . . . . ?
O4A Nd1A N1A C5A -49.0(3) . . . . ?
O4A Nd1A N2A C9A 155.2(3) . . . . ?
O4A Nd1A N2A C12A -33.5(3) . . . . ?
O4A P2A N6A C25A -26.3(4) . . . . ?
O4A P2A N7A C27A -98.3(4) . . . . ?
O4A P2A N7A C31A 53.3(4) . . . . ?
O4A P2A N8A C32A 171.1(4) . . . . ?
O4A P2A N8A C36A 11.9(4) . . . . ?
O5A Nd1A O1A C13A -108.2(4) . . . . ?
O5A Nd1A O2A P1A 98.2(2) . . . . ?
O5A Nd1A O3A C25A -99.9(3) . . . . ?
O5A Nd1A O4A P2A 115.0(2) . . . . ?
O5A Nd1A O6A P3A 7.6(2) . . . . ?
O5A Nd1A N1A C1A -16.7(4) . . . . ?
O5A Nd1A N1A C5A 158.2(3) . . . . ?
O5A Nd1A N2A C9A -158.2(3) . . . . ?
O5A Nd1A N2A C12A 13.1(4) . . . . ?
O5A C37A C38A Cl7A 156.6(3) . . . . ?
O5A C37A C38A Cl8A 33.6(4) . . . . ?
O5A C37A C38A Cl9A -84.9(3) . . . . ?
O6A Nd1A O1A C13A -52.8(4) . . . . ?
O6A Nd1A O2A P1A 170.3(3) . . . . ?
O6A Nd1A O3A C25A -165.6(3) . . . . ?
O6A Nd1A O4A P2A 56.0(2) . . . . ?
O6A Nd1A O5A C37A -24.1(4) . . . . ?
O6A Nd1A N1A C1A 4.9(3) . . . . ?
O6A Nd1A N1A C5A 179.8(3) . . . . ?
O6A Nd1A N2A C9A 19.3(4) . . . . ?
O6A Nd1A N2A C12A -169.4(3) . . . . ?
O6A P3A N9A C37A -13.3(4) . . . . ?
O6A P3A N10A C39A -36.5(4) . . . . ?
O6A P3A N10A C43A 169.5(3) . . . . ?
O6A P3A N11A C44A -54.1(3) . . . . ?
O6A P3A N11A C48A 94.5(3) . . . . ?
N1A Nd1A O1A C13A 44.3(4) . . . . ?
N1A Nd1A O2A P1A -107.1(3) . . . . ?
N1A Nd1A O3A C25A 112.6(3) . . . . ?
N1A Nd1A O4A P2A -51.4(2) . . . . ?
N1A Nd1A O5A C37A -1.9(5) . . . . ?
N1A Nd1A O6A P3A -161.1(2) . . . . ?
N1A Nd1A N2A C9A 8.2(3) . . . . ?
N1A Nd1A N2A C12A 179.5(4) . . . . ?
N1A C1A C2A C3A 1.0(6) . . . . ?
N1A C5A C9A N2A 0.9(6) . . . . ?
N1A C5A C9A C8A -179.4(4) . . . . ?
N2A Nd1A O1A C13A 90.1(4) . . . . ?
N2A Nd1A O2A P1A -50.5(3) . . . . ?
N2A Nd1A O3A C25A 50.4(3) . . . . ?
N2A Nd1A O4A P2A -88.0(2) . . . . ?
N2A Nd1A O5A C37A 154.2(3) . . . . ?
N2A Nd1A O6A P3A -171.01(19) . . . . ?
N2A Nd1A N1A C1A 177.6(4) . . . . ?
N2A Nd1A N1A C5A -7.6(3) . . . . ?
N3A P1A O2A Nd1A -11.3(3) . . . . ?
N3A P1A N4A C15A 36.2(4) . . . . ?
N3A P1A N4A C19A 174.9(3) . . . . ?
N3A P1A N5A C20A 63.7(4) . . . . ?
N3A P1A N5A C24A -84.2(4) . . . . ?
N3A C13A C14A Cl1A -77.8(4) . . . . ?
N3A C13A C14A Cl2A 162.7(3) . . . . ?
N3A C13A C14A Cl3A 40.9(4) . . . . ?
N4A P1A O2A Nd1A 109.5(2) . . . . ?
N4A P1A N3A C13A -130.0(3) . . . . ?
N4A P1A N5A C20A -47.7(4) . . . . ?
N4A P1A N5A C24A 164.4(3) . . . . ?
N4A C15A C16A C17A -56.5(5) . . . . ?
N5A P1A O2A Nd1A -136.6(2) . . . . ?
N5A P1A N3A C13A 119.6(3) . . . . ?
N5A P1A N4A C15A 153.2(3) . . . . ?
N5A P1A N4A C19A -68.1(3) . . . . ?
N5A C20A C21A C22A -55.7(5) . . . . ?
N6A P2A O4A Nd1A 23.2(3) . . . . ?
N6A P2A N7A C27A 28.4(4) . . . . ?
N6A P2A N7A C31A 179.9(3) . . . . ?
N6A P2A N8A C32A 42.1(4) . . . . ?
N6A P2A N8A C36A -117.1(4) . . . . ?
N6A C25A C26A Cl4A -130.9(3) . . . . ?
N6A C25A C26A Cl5A 110.4(3) . . . . ?
N6A C25A C26A Cl6A -10.6(4) . . . . ?
N7A P2A O4A Nd1A 141.70(19) . . . . ?
N7A P2A N6A C25A -151.4(3) . . . . ?
N7A P2A N8A C32A -66.7(4) . . . . ?
N7A P2A N8A C36A 134.1(4) . . . . ?
N7A C27A C28A C29A -56.1(5) . . . . ?
N8A P2A O4A Nd1A -102.4(2) . . . . ?
N8A P2A N6A C25A 97.9(3) . . . . ?
N8A P2A N7A C27A 143.7(4) . . . . ?
N8A P2A N7A C31A -64.7(4) . . . . ?
N8A C32A C33A C34A 55.9(6) . . . . ?
N9A P3A O6A Nd1A 5.1(3) . . . . ?
N9A P3A N10A C39A 89.1(3) . . . . ?
N9A P3A N10A C43A -64.9(4) . . . . ?
N9A P3A N11A C44A 178.4(3) . . . . ?
N9A P3A N11A C48A -33.0(3) . . . . ?
N9A C37A C38A Cl7A -26.3(4) . . . . ?
N9A C37A C38A Cl8A -149.3(3) . . . . ?
N9A C37A C38A Cl9A 92.2(4) . . . . ?
N10A P3A O6A Nd1A 127.6(2) . . . . ?
N10A P3A N9A C37A -134.7(3) . . . . ?
N10A P3A N11A C44A 63.5(3) . . . . ?
N10A P3A N11A C48A -147.9(3) . . . . ?
N10A C39A C40A C41A 56.5(5) . . . . ?
N11A P3A O6A Nd1A -117.2(2) . . . . ?
N11A P3A N9A C37A 114.9(3) . . . . ?
N11A P3A N10A C39A -159.7(3) . . . . ?
N11A P3A N10A C43A 46.3(4) . . . . ?
N11A C44A C45A C46A 56.0(5) . . . . ?
C1A N1A C5A C4A 3.0(6) . . . . ?
C1A N1A C5A C9A -178.1(4) . . . . ?
C1A C2A C3A C4A 0.5(6) . . . . ?
C2A C3A C4A C5A -0.3(6) . . . . ?
C2A C3A C4A C6A 179.5(4) . . . . ?
C3A C4A C5A N1A -1.5(6) . . . . ?
C3A C4A C5A C9A 179.6(4) . . . . ?
C3A C4A C6A C7A -179.0(5) . . . . ?
C4A C5A C9A N2A 179.9(4) . . . . ?
C4A C5A C9A C8A -0.4(6) . . . . ?
C4A C6A C7A C8A -0.7(7) . . . . ?
C5A N1A C1A C2A -2.7(6) . . . . ?
C5A C4A C6A C7A 0.7(7) . . . . ?
C6A C4A C5A N1A 178.8(4) . . . . ?
C6A C4A C5A C9A -0.2(6) . . . . ?
C6A C7A C8A C9A 0.1(7) . . . . ?
C6A C7A C8A C10A -179.2(5) . . . . ?
C7A C8A C9A N2A -179.8(4) . . . . ?
C7A C8A C9A C5A 0.5(6) . . . . ?
C7A C8A C10A C11A -179.7(4) . . . . ?
C8A C10A C11A C12A -1.4(7) . . . . ?
C9A N2A C12A C11A -0.8(7) . . . . ?
C9A C8A C10A C11A 1.0(7) . . . . ?
C10A C8A C9A N2A -0.4(6) . . . . ?
C10A C8A C9A C5A 179.8(4) . . . . ?
C10A C11A C12A N2A 1.3(7) . . . . ?
C12A N2A C9A C5A -179.9(4) . . . . ?
C12A N2A C9A C8A 0.3(6) . . . . ?
C15A N4A C19A C18A -59.4(5) . . . . ?
C15A C16A C17A C18A 56.6(5) . . . . ?
C16A C17A C18A C19A -56.6(6) . . . . ?
C17A C18A C19A N4A 58.3(5) . . . . ?
C19A N4A C15A C16A 58.2(5) . . . . ?
C20A N5A C24A C23A -57.2(5) . . . . ?
C20A C21A C22A C23A 54.8(5) . . . . ?
C21A C22A C23A C24A -55.3(5) . . . . ?
C22A C23A C24A N5A 56.6(5) . . . . ?
C24A N5A C20A C21A 56.6(5) . . . . ?
C27A N7A C31A C30A -57.0(5) . . . . ?
C27A C28A C29A C30A 55.3(5) . . . . ?
C28A C29A C30A C31A -54.2(5) . . . . ?
C29A C30A C31A N7A 54.5(6) . . . . ?
C31A N7A C27A C28A 57.1(5) . . . . ?
C32A N8A C36A C35A 58.1(5) . . . . ?
C32A C33A C34A C35A -57.1(5) . . . . ?
C33A C34A C35A C36A 57.9(5) . . . . ?
C34A C35A C36A N8A -57.7(5) . . . . ?
C36A N8A C32A C33A -57.3(6) . . . . ?
C39A N10A C43A C42A 59.4(5) . . . . ?
C39A C40A C41A C42A -53.7(6) . . . . ?
C40A C41A C42A C43A 53.1(5) . . . . ?
C41A C42A C43A N10A -55.1(5) . . . . ?
C43A N10A C39A C40A -60.0(5) . . . . ?
C44A N11A C48A C47A 55.9(5) . . . . ?
C44A C45A C46A C47A -54.3(5) . . . . ?
C45A C46A C47A C48A 53.9(5) . . . . ?
C46A C47A C48A N11A -54.8(5) . . . . ?
C48A N11A C44A C45A -57.0(4) . . . . ?
Nd2 O1B C13B N3B 22.6(7) . . . . ?
Nd2 O1B C13B C14B -156.1(3) . . . . ?
Nd2 O3B C25B N6B 36.2(6) . . . . ?
Nd2 O3B C25B C26B -145.3(3) . . . . ?
Nd2 O5B C37B N9B 20.2(7) . . . . ?
Nd2 O5B C37B C38B -164.2(3) . . . . ?
Nd2 N1B C1B C2B 170.5(3) . . . . ?
Nd2 N1B C5B C4B -169.0(3) . . . . ?
Nd2 N1B C5B C9B 12.1(5) . . . . ?
Nd2 N2B C9B C5B -12.5(5) . . . . ?
Nd2 N2B C9B C8B 168.9(3) . . . . ?
Nd2 N2B C12B C11B -170.1(3) . . . . ?
P1B N3B C13B O1B 5.0(7) . . . . ?
P1B N3B C13B C14B -176.2(3) . . . . ?
P1B N4B C15B C16B -132.3(3) . . . . ?
P1B N4B C19B C18B 133.3(3) . . . . ?
P1B N5B C20B C21B 160.1(3) . . . . ?
P1B N5B C24B C23B -157.2(3) . . . . ?
P2B N6B C25B O3B -1.4(6) . . . . ?
P2B N6B C25B C26B -179.9(3) . . . . ?
P2B N7B C27B C28B -153.5(3) . . . . ?
P2B N7B C31B C30B 152.0(3) . . . . ?
P2B N8B C32B C33B 131.8(3) . . . . ?
P2B N8B C36B C35B -134.0(3) . . . . ?
P3B N9B C37B O5B -2.9(7) . . . . ?
P3B N9B C37B C38B -178.5(3) . . . . ?
P3B N10B C39B C40B 151.9(3) . . . . ?
P3B N10B C43B C42B -152.3(3) . . . . ?
P3B N11B C44B C45B 98.1(4) . . . . ?
P3B N11B C48B C47B -97.1(4) . . . . ?
O1B Nd2 O2B P1B 5.8(2) . . . . ?
O1B Nd2 O3B C25B 10.8(4) . . . . ?
O1B Nd2 O4B P2B -157.7(2) . . . . ?
O1B Nd2 O5B C37B 134.6(4) . . . . ?
O1B Nd2 O6B P3B -55.2(3) . . . . ?
O1B Nd2 N1B C1B -136.3(3) . . . . ?
O1B Nd2 N1B C5B 34.5(3) . . . . ?
O1B Nd2 N2B C9B -122.1(3) . . . . ?
O1B Nd2 N2B C12B 47.9(3) . . . . ?
O1B C13B C14B Cl1B 112.7(3) . . . . ?
O1B C13B C14B Cl2B -7.2(5) . . . . ?
O1B C13B C14B Cl3B -127.6(3) . . . . ?
O2B Nd2 O1B C13B -23.1(4) . . . . ?
O2B Nd2 O3B C25B 138.7(3) . . . . ?
O2B Nd2 O4B P2B -168.32(16) . . . . ?
O2B Nd2 O5B C37B 63.8(4) . . . . ?
O2B Nd2 O6B P3B -95.5(2) . . . . ?
O2B Nd2 N1B C1B -77.8(3) . . . . ?
O2B Nd2 N1B C5B 93.0(3) . . . . ?
O2B Nd2 N2B C9B -54.2(3) . . . . ?
O2B Nd2 N2B C12B 115.7(3) . . . . ?
O2B P1B N3B C13B -19.3(4) . . . . ?
O2B P1B N4B C15B -178.4(3) . . . . ?
O2B P1B N4B C19B -13.2(4) . . . . ?
O2B P1B N5B C20B 90.3(4) . . . . ?
O2B P1B N5B C24B -49.4(3) . . . . ?
O3B Nd2 O1B C13B 124.4(4) . . . . ?
O3B Nd2 O2B P1B -141.4(2) . . . . ?
O3B Nd2 O4B P2B -2.83(18) . . . . ?
O3B Nd2 O5B C37B -83.8(4) . . . . ?
O3B Nd2 O6B P3B 118.4(2) . . . . ?
O3B Nd2 N1B C1B 87.1(3) . . . . ?
O3B Nd2 N1B C5B -102.1(3) . . . . ?
O3B Nd2 N2B C9B 85.8(3) . . . . ?
O3B Nd2 N2B C12B -104.3(3) . . . . ?
O3B C25B C26B Cl4B 60.1(4) . . . . ?
O3B C25B C26B Cl5B -58.5(4) . . . . ?
O3B C25B C26B Cl6B -179.7(3) . . . . ?
O4B Nd2 O1B C13B 163.3(4) . . . . ?
O4B Nd2 O2B P1B 16.7(3) . . . . ?
O4B Nd2 O3B C25B -28.6(3) . . . . ?
O4B Nd2 O5B C37B -149.2(4) . . . . ?
O4B Nd2 O6B P3B 59.5(3) . . . . ?
O4B Nd2 N1B C1B 133.2(3) . . . . ?
O4B Nd2 N1B C5B -56.0(3) . . . . ?
O4B Nd2 N2B C9B 160.1(3) . . . . ?
O4B Nd2 N2B C12B -30.0(3) . . . . ?
O4B P2B N6B C25B -27.4(4) . . . . ?
O4B P2B N7B C27B -91.1(4) . . . . ?
O4B P2B N7B C31B 54.5(3) . . . . ?
O4B P2B N8B C32B 170.6(3) . . . . ?
O4B P2B N8B C36B -0.4(4) . . . . ?
O5B Nd2 O1B C13B -115.9(4) . . . . ?
O5B Nd2 O2B P1B 87.6(2) . . . . ?
O5B Nd2 O3B C25B -97.6(3) . . . . ?
O5B Nd2 O4B P2B 117.6(2) . . . . ?
O5B Nd2 O6B P3B -2.0(2) . . . . ?
O5B Nd2 N1B C1B -19.4(4) . . . . ?
O5B Nd2 N1B C5B 151.4(3) . . . . ?
O5B Nd2 N2B C9B -151.3(3) . . . . ?
O5B Nd2 N2B C12B 18.6(4) . . . . ?
O5B C37B C38B Cl7B 147.7(3) . . . . ?
O5B C37B C38B Cl8B 24.9(4) . . . . ?
O5B C37B C38B Cl9B -93.2(3) . . . . ?
O6B Nd2 O1B C13B -65.2(4) . . . . ?
O6B Nd2 O2B P1B 160.3(2) . . . . ?
O6B Nd2 O3B C25B -163.0(3) . . . . ?
O6B Nd2 O4B P2B 58.7(2) . . . . ?
O6B Nd2 O5B C37B -14.7(4) . . . . ?
O6B Nd2 N1B C1B 4.4(3) . . . . ?
O6B Nd2 N1B C5B 175.2(3) . . . . ?
O6B Nd2 N2B C9B 24.2(4) . . . . ?
O6B Nd2 N2B C12B -165.9(3) . . . . ?
O6B P3B N9B C37B -11.7(4) . . . . ?
O6B P3B N10B C39B -42.1(3) . . . . ?
O6B P3B N10B C43B 172.8(3) . . . . ?
O6B P3B N11B C44B -57.8(3) . . . . ?
O6B P3B N11B C48B 93.2(3) . . . . ?
N1B Nd2 O1B C13B 35.9(4) . . . . ?
N1B Nd2 O2B P1B -119.0(3) . . . . ?
N1B Nd2 O3B C25B 116.1(3) . . . . ?
N1B Nd2 O4B P2B -48.1(3) . . . . ?
N1B Nd2 O5B C37B 9.7(5) . . . . ?
N1B Nd2 O6B P3B -169.2(3) . . . . ?
N1B Nd2 N2B C9B 12.7(3) . . . . ?
N1B Nd2 N2B C12B -177.4(4) . . . . ?
N1B C1B C2B C3B -1.9(6) . . . . ?
N1B C5B C9B N2B 0.3(6) . . . . ?
N1B C5B C9B C8B 178.9(4) . . . . ?
N2B Nd2 O1B C13B 79.1(4) . . . . ?
N2B Nd2 O2B P1B -61.0(2) . . . . ?
N2B Nd2 O3B C25B 53.3(3) . . . . ?
N2B Nd2 O4B P2B -86.1(2) . . . . ?
N2B Nd2 O5B C37B 162.1(3) . . . . ?
N2B Nd2 O6B P3B -179.54(19) . . . . ?
N2B Nd2 N1B C1B 176.7(3) . . . . ?
N2B Nd2 N1B C5B -12.5(3) . . . . ?
N3B P1B O2B Nd2 9.3(3) . . . . ?
N3B P1B N4B C15B -51.3(4) . . . . ?
N3B P1B N4B C19B 113.9(4) . . . . ?
N3B P1B N5B C20B -37.1(4) . . . . ?
N3B P1B N5B C24B -176.9(3) . . . . ?
N3B C13B C14B Cl1B -66.3(4) . . . . ?
N3B C13B C14B Cl2B 173.8(3) . . . . ?
N3B C13B C14B Cl3B 53.4(4) . . . . ?
N4B P1B O2B Nd2 132.4(2) . . . . ?
N4B P1B N3B C13B -141.8(3) . . . . ?
N4B P1B N5B C20B -151.4(3) . . . . ?
N4B P1B N5B C24B 68.8(3) . . . . ?
N4B C15B C16B C17B -54.4(4) . . . . ?
N5B P1B O2B Nd2 -111.4(2) . . . . ?
N5B P1B N3B C13B 107.5(4) . . . . ?
N5B P1B N4B C15B 58.7(4) . . . . ?
N5B P1B N4B C19B -136.2(3) . . . . ?
N5B C20B C21B C22B 57.1(5) . . . . ?
N6B P2B O4B Nd2 24.9(3) . . . . ?
N6B P2B N7B C27B 35.1(4) . . . . ?
N6B P2B N7B C31B -179.4(3) . . . . ?
N6B P2B N8B C32B 41.9(4) . . . . ?
N6B P2B N8B C36B -129.2(4) . . . . ?
N6B C25B C26B Cl4B -121.1(3) . . . . ?
N6B C25B C26B Cl5B 120.2(3) . . . . ?
N6B C25B C26B Cl6B -0.9(5) . . . . ?
N7B P2B O4B Nd2 142.63(19) . . . . ?
N7B P2B N6B C25B -152.0(3) . . . . ?
N7B P2B N8B C32B -66.5(4) . . . . ?
N7B P2B N8B C36B 122.4(4) . . . . ?
N7B C27B C28B C29B -57.5(5) . . . . ?
N8B P2B O4B Nd2 -100.1(2) . . . . ?
N8B P2B N6B C25B 97.1(3) . . . . ?
N8B P2B N7B C27B 149.5(3) . . . . ?
N8B P2B N7B C31B -64.9(3) . . . . ?
N8B C32B C33B C34B 56.8(5) . . . . ?
N9B P3B O6B Nd2 12.1(3) . . . . ?
N9B P3B N10B C39B 83.2(3) . . . . ?
N9B P3B N10B C43B -61.8(4) . . . . ?
N9B P3B N11B C44B 174.5(3) . . . . ?
N9B P3B N11B C48B -34.5(3) . . . . ?
N9B C37B C38B Cl7B -35.8(4) . . . . ?
N9B C37B C38B Cl8B -158.6(3) . . . . ?
N9B C37B C38B Cl9B 83.4(4) . . . . ?
N10B P3B O6B Nd2 134.4(2) . . . . ?
N10B P3B N9B C37B -132.8(3) . . . . ?
N10B P3B N11B C44B 59.5(3) . . . . ?
N10B P3B N11B C48B -149.6(3) . . . . ?
N10B C39B C40B C41B 56.3(5) . . . . ?
N11B P3B O6B Nd2 -110.8(2) . . . . ?
N11B P3B N9B C37B 116.7(3) . . . . ?
N11B P3B N10B C39B -165.0(3) . . . . ?
N11B P3B N10B C43B 50.0(4) . . . . ?
N11B C44B C45B C46B 54.7(5) . . . . ?
C1B N1B C5B C4B 2.0(6) . . . . ?
C1B N1B C5B C9B -176.9(4) . . . . ?
C1B C2B C3B C4B 2.6(6) . . . . ?
C2B C3B C4B C5B -1.1(6) . . . . ?
C2B C3B C4B C6B 178.3(4) . . . . ?
C3B C4B C5B N1B -1.2(6) . . . . ?
C3B C4B C5B C9B 177.7(4) . . . . ?
C3B C4B C6B C7B -177.8(4) . . . . ?
C4B C5B C9B N2B -178.7(4) . . . . ?
C4B C5B C9B C8B -0.1(6) . . . . ?
C4B C6B C7B C8B 0.3(7) . . . . ?
C5B N1B C1B C2B -0.4(6) . . . . ?
C5B C4B C6B C7B 1.6(7) . . . . ?
C6B C4B C5B N1B 179.3(4) . . . . ?
C6B C4B C5B C9B -1.7(6) . . . . ?
C6B C7B C8B C9B -2.2(6) . . . . ?
C6B C7B C8B C10B 177.6(4) . . . . ?
C7B C8B C9B N2B -179.4(4) . . . . ?
C7B C8B C9B C5B 2.0(6) . . . . ?
C7B C8B C10B C11B -178.8(4) . . . . ?
C8B C10B C11B C12B -2.2(7) . . . . ?
C9B N2B C12B C11B 0.0(7) . . . . ?
C9B C8B C10B C11B 0.9(6) . . . . ?
C10B C8B C9B N2B 0.8(6) . . . . ?
C10B C8B C9B C5B -177.8(4) . . . . ?
C10B C11B C12B N2B 1.8(7) . . . . ?
C12B N2B C9B C5B 177.4(4) . . . . ?
C12B N2B C9B C8B -1.3(6) . . . . ?
C15B N4B C19B C18B -60.4(5) . . . . ?
C15B C16B C17B C18B 51.3(5) . . . . ?
C16B C17B C18B C19B -51.6(5) . . . . ?
C17B C18B C19B N4B 54.9(5) . . . . ?
C19B N4B C15B C16B 60.9(5) . . . . ?
C20B N5B C24B C23B 58.9(5) . . . . ?
C20B C21B C22B C23B -55.4(6) . . . . ?
C21B C22B C23B C24B 54.0(6) . . . . ?
C22B C23B C24B N5B -56.1(5) . . . . ?
C24B N5B C20B C21B -58.4(5) . . . . ?
C27B N7B C31B C30B -58.3(5) . . . . ?
C27B C28B C29B C30B 54.2(5) . . . . ?
C28B C29B C30B C31B -52.8(5) . . . . ?
C29B C30B C31B N7B 54.8(5) . . . . ?
C31B N7B C27B C28B 59.5(5) . . . . ?
C32B N8B C36B C35B 54.5(5) . . . . ?
C32B C33B C34B C35B -57.5(5) . . . . ?
C33B C34B C35B C36B 56.2(5) . . . . ?
C34B C35B C36B N8B -54.1(5) . . . . ?
C36B N8B C32B C33B -56.2(5) . . . . ?
C39B N10B C43B C42B 60.5(5) . . . . ?
C39B C40B C41B C42B -53.2(6) . . . . ?
C40B C41B C42B C43B 53.3(6) . . . . ?
C41B C42B C43B N10B -56.6(5) . . . . ?
C43B N10B C39B C40B -60.4(5) . . . . ?
C44B N11B C48B C47B 55.3(5) . . . . ?
C44B C45B C46B C47B -54.4(5) . . . . ?
C45B C46B C47B C48B 55.0(5) . . . . ?
C46B C47B C48B N11B -55.0(5) . . . . ?
C48B N11B C44B C45B -55.6(4) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
