# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_160614NdTpy1
_database_code_depnum_ccdc_archive 'CCDC 1535850'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C37 H24 Cl7 N9 Nd O10'
_chemical_formula_moiety         'C37 H24 Cl7 N9 Nd O10'
_chemical_formula_weight         1147.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.5288(7)
_cell_length_b                   13.8891(10)
_cell_length_c                   14.9538(11)
_cell_angle_alpha                86.929(3)
_cell_angle_beta                 67.150(3)
_cell_angle_gamma                68.829(3)
_cell_volume                     2224.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6832
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136.00
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.781

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            16291
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8892
_reflns_number_gt                8180
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1031
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8891
_refine_ls_number_parameters     562
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0601P)²+4.8821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.950
_refine_diff_density_min         -2.360
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Nd Nd 0.1943 3.0179
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.254483(16) 0.478095(14) 0.822355(12) 0.01750(7) Uani 1.0 2 d . . .
Cl2 Cl 1.11781(9) -0.08325(7) 0.27425(7) 0.0294(2) Uani 1.0 2 d . . .
Cl3 Cl 1.14361(8) 0.05202(7) 0.50567(6) 0.0283(2) Uani 1.0 2 d . . .
Cl4 Cl 1.37383(9) 0.16627(7) 0.10271(7) 0.0295(2) Uani 1.0 2 d . . .
Cl5 Cl 1.44628(9) -0.12344(7) 0.23660(8) 0.0315(2) Uani 1.0 2 d . . .
Cl6 Cl 1.20181(11) 0.28817(8) 0.36681(10) 0.0474(3) Uani 1.0 2 d . . .
Cl7 Cl 1.32719(16) -0.10032(13) -0.11211(8) 0.0635(4) Uani 1.0 2 d . . .
Cl12 Cl 1.6340(3) 0.07175(14) 0.3977(2) 0.1065(9) Uani 1.0 2 d . . .
O9 O 0.1482(3) 0.5457(3) 0.99627(18) 0.0315(7) Uani 1.0 2 d . . .
O10 O 0.3491(3) 0.5982(3) 0.85543(19) 0.0310(6) Uani 1.0 2 d . . .
O13 O 0.0285(3) 0.5124(3) 0.85663(19) 0.0286(6) Uani 1.0 2 d . . .
O14 O 0.3327(3) 0.6148(2) 0.71658(17) 0.0236(6) Uani 1.0 2 d . . .
O15 O 0.2753(3) 0.3002(2) 0.7719(2) 0.0298(6) Uani 1.0 2 d . . .
O16 O 0.4350(4) 0.6928(3) 0.7535(3) 0.0508(10) Uani 1.0 2 d . . .
O18 O 0.1851(3) 0.3433(3) 0.9271(2) 0.0333(7) Uani 1.0 2 d . . .
O23 O 0.2163(4) 0.1904(3) 0.8696(3) 0.0524(10) Uani 1.0 2 d . . .
O26 O 0.0799(3) 0.6476(3) 0.8293(2) 0.0316(7) Uani 1.0 2 d . . .
O53 O -0.1104(3) 0.6639(3) 0.8587(3) 0.0515(10) Uani 1.0 2 d . . .
N8 N 0.2722(3) 0.4633(3) 0.6436(2) 0.0187(6) Uani 1.0 2 d . . .
N11 N 0.3734(3) 0.6381(3) 0.7749(3) 0.0264(7) Uani 1.0 2 d . . .
N17 N 0.4763(3) 0.3903(2) 0.68947(19) 0.0157(6) Uani 1.0 2 d . . .
N19 N 0.4305(3) 0.3778(3) 0.8817(2) 0.0206(6) Uani 1.0 2 d . . .
N20 N 0.9299(3) 0.1776(2) 0.5123(2) 0.0187(6) Uani 1.0 2 d . . .
N22 N 0.2251(3) 0.2752(3) 0.8572(3) 0.0304(8) Uani 1.0 2 d . . .
N24 N -0.0054(3) 0.6114(3) 0.8494(3) 0.0319(8) Uani 1.0 2 d . . .
N61 N 0.0986(6) 0.5794(7) 0.3365(5) 0.090(3) Uani 1.0 2 d . . .
N66 N 0.0775(6) 0.7533(5) 1.0597(5) 0.0724(15) Uiso 1.0 2 d . . .
C25 C 0.5756(3) 0.3524(3) 0.7144(3) 0.0164(7) Uani 1.0 2 d . . .
C27 C 1.2459(3) 0.0406(3) 0.1842(3) 0.0193(7) Uani 1.0 2 d . . .
C28 C 0.6140(4) 0.3243(3) 0.5232(3) 0.0179(7) Uani 1.0 2 d . . .
C29 C 1.0917(3) 0.1297(3) 0.3488(3) 0.0179(7) Uani 1.0 2 d . . .
C30 C 0.1712(4) 0.5024(3) 0.6217(3) 0.0225(7) Uani 1.0 2 d . . .
C31 C 0.6963(3) 0.3023(3) 0.6460(3) 0.0178(7) Uani 1.0 2 d . . .
C32 C 0.9994(4) 0.1817(3) 0.3133(3) 0.0215(7) Uani 1.0 2 d . . .
C33 C 0.4960(3) 0.3775(3) 0.5946(3) 0.0162(7) Uani 1.0 2 d . . .
C34 C 0.4046(4) 0.3763(3) 0.9782(3) 0.0240(8) Uani 1.0 2 d . . .
C35 C 1.4300(4) -0.0090(3) 0.2911(3) 0.0240(8) Uani 1.0 2 d . . .
C36 C 1.0455(3) 0.1286(3) 0.4511(3) 0.0191(7) Uani 1.0 2 d . . .
C37 C 0.8766(4) 0.2313(3) 0.3759(3) 0.0213(7) Uani 1.0 2 d . . .
C38 C 1.3164(4) 0.0715(3) 0.0977(3) 0.0213(7) Uani 1.0 2 d . . .
C39 C 0.0196(7) 0.6457(7) 0.3298(5) 0.0673(19) Uani 1.0 2 d . . .
C40 C 0.2925(4) 0.4629(3) 0.4513(3) 0.0212(7) Uani 1.0 2 d . . .
C41 C 0.3853(3) 0.4218(3) 0.5692(3) 0.0153(6) Uani 1.0 2 d . . .
C42 C 0.5494(3) 0.3609(3) 0.8201(3) 0.0178(7) Uani 1.0 2 d . . .
C43 C 0.1770(4) 0.5039(3) 0.5273(3) 0.0234(8) Uani 1.0 2 d . . .
C44 C 0.8452(3) 0.2293(3) 0.4753(3) 0.0169(7) Uani 1.0 2 d . . .
C45 C 1.3228(4) 0.0808(3) 0.3076(3) 0.0213(7) Uani 1.0 2 d . . .
C46 C 0.4929(4) 0.3617(3) 1.0163(3) 0.0260(8) Uani 1.0 2 d . . .
C47 C 0.6127(4) 0.3497(3) 0.9535(3) 0.0287(9) Uani 1.0 2 d . . .
C48 C 1.2206(3) 0.0827(3) 0.2819(3) 0.0188(7) Uani 1.0 2 d . . .
C49 C 1.3407(4) 0.0308(4) 0.0062(3) 0.0298(9) Uani 1.0 2 d . . .
C50 C 0.3972(4) 0.4213(3) 0.4727(3) 0.0195(7) Uani 1.0 2 d . . .
C51 C 0.6421(4) 0.3481(3) 0.8539(3) 0.0247(8) Uani 1.0 2 d . . .
C52 C 1.2251(4) -0.0782(3) 0.0824(3) 0.0261(8) Uani 1.0 2 d . . .
C54 C 1.5240(5) -0.0135(4) 0.3194(4) 0.0388(10) Uani 1.0 2 d . . .
C55 C 1.2955(4) -0.0444(4) 0.0004(3) 0.0321(9) Uani 1.0 2 d . . .
C56 C 0.7165(3) 0.2861(3) 0.5490(3) 0.0165(7) Uani 1.0 2 d . . .
C57 C 1.2005(4) -0.0348(3) 0.1727(3) 0.0204(7) Uani 1.0 2 d . . .
C58 C 1.4145(5) 0.1663(4) 0.3802(4) 0.0406(11) Uani 1.0 2 d . . .
C59 C 1.3208(4) 0.1685(3) 0.3519(3) 0.0292(8) Uani 1.0 2 d . . .
C60 C -0.0833(10) 0.7323(7) 0.3210(8) 0.100(3) Uani 1.0 2 d . . .
C63 C 1.5139(6) 0.0747(4) 0.3644(5) 0.0502(14) Uani 1.0 2 d . . .
C64 C 0.0491(7) 0.7938(6) 1.0165(6) 0.0695(17) Uiso 1.0 2 d . . .
C65 C 0.0193(12) 0.8730(10) 0.9350(9) 0.140(5) Uiso 1.0 2 d . . .
H21A H 0.1161 0.5056 1.0431 0.0127 Uiso 1.0 2 d . . .
H21B H 0.1407 0.6115 1.0153 0.0127 Uiso 1.0 2 d . . .
H28 H 0.6249 0.3141 0.4576 0.0209 Uiso 1.0 2 d . . .
H30 H 0.0920 0.5307 0.6742 0.0268 Uiso 1.0 2 d . . .
H31 H 0.7645 0.2792 0.6655 0.0214 Uiso 1.0 2 d . . .
H32 H 1.0218 0.1825 0.2449 0.0257 Uiso 1.0 2 d . . .
H34 H 0.3222 0.3855 1.0214 0.0300 Uiso 1.0 2 d . . .
H37 H 0.8148 0.2656 0.3508 0.0259 Uiso 1.0 2 d . . .
H40 H 0.3000 0.4624 0.3857 0.0256 Uiso 1.0 2 d . . .
H43 H 0.1035 0.5332 0.5151 0.0282 Uiso 1.0 2 d . . .
H46 H 0.4706 0.3610 1.0848 0.0306 Uiso 1.0 2 d . . .
H47 H 0.6739 0.3421 0.9782 0.0350 Uiso 1.0 2 d . . .
H49 H 1.3892 0.0530 -0.0515 0.0364 Uiso 1.0 2 d . . .
H50 H 0.4773 0.3928 0.4211 0.0234 Uiso 1.0 2 d . . .
H51 H 0.7248 0.3387 0.8095 0.0298 Uiso 1.0 2 d . . .
H52 H 1.1947 -0.1303 0.0772 0.0317 Uiso 1.0 2 d . . .
H54 H 1.5943 -0.0763 0.3083 0.0465 Uiso 1.0 2 d . . .
H58 H 1.4098 0.2275 0.4094 0.0490 Uiso 1.0 2 d . . .
H60A H -0.0740 0.7987 0.3296 0.1134 Uiso 1.0 2 d . . .
H60B H -0.1641 0.7359 0.3766 0.1134 Uiso 1.0 2 d . . .
H60C H -0.0901 0.7253 0.2608 0.1134 Uiso 1.0 2 d . . .
H65A H 0.0915 0.8511 0.8724 0.1675 Uiso 1.0 2 calc R . .
H65B H 0.0025 0.9440 0.9575 0.1675 Uiso 1.0 2 calc R . .
H65C H -0.0537 0.8707 0.9268 0.1675 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Nd1 O9 2.467(3) yes . .
Nd1 O10 2.532(4) yes . .
Nd1 O13 2.536(3) yes . .
Nd1 O14 2.624(3) yes . .
Nd1 O15 2.515(4) yes . .
Nd1 O18 2.553(4) yes . .
Nd1 O26 2.544(3) yes . .
Nd1 N8 2.608(4) yes . .
Nd1 N17 2.585(3) yes . .
Nd1 N19 2.600(4) yes . .
Nd1 N22 2.965(4) yes . .
Cl2 C57 1.733(4) yes . .
Cl3 C36 1.746(4) yes . .
Cl4 C38 1.730(5) yes . .
Cl5 C35 1.734(5) yes . .
Cl6 C59 1.740(4) yes . .
Cl7 C55 1.729(5) yes . .
Cl12 C63 1.746(9) yes . .
O10 N11 1.271(5) yes . .
O13 N24 1.296(5) yes . .
O14 N11 1.273(6) yes . .
O15 N22 1.277(5) yes . .
O16 N11 1.217(7) yes . .
O18 N22 1.262(5) yes . .
O23 N22 1.221(6) yes . .
O26 N24 1.267(6) yes . .
O53 N24 1.208(5) yes . .
N8 C30 1.346(6) yes . .
N8 C41 1.354(4) yes . .
N17 C25 1.352(6) yes . .
N17 C33 1.352(5) yes . .
N19 C34 1.350(5) yes . .
N19 C42 1.352(5) yes . .
N20 C36 1.313(4) yes . .
N20 C44 1.345(6) yes . .
N61 C39 1.117(11) yes . .
N66 C64 0.926(11) yes . .
C25 C31 1.390(4) yes . .
C25 C42 1.486(5) yes . .
C27 C38 1.402(5) yes . .
C27 C48 1.474(6) yes . .
C27 C57 1.406(7) yes . .
C28 C33 1.393(4) yes . .
C28 C56 1.398(6) yes . .
C29 C32 1.405(6) yes . .
C29 C36 1.411(5) yes . .
C29 C48 1.445(4) yes . .
C30 C43 1.384(6) yes . .
C31 C56 1.387(6) yes . .
C32 C37 1.380(5) yes . .
C33 C41 1.488(6) yes . .
C34 C46 1.381(7) yes . .
C35 C45 1.409(5) yes . .
C35 C54 1.379(9) yes . .
C37 C44 1.384(5) yes . .
C38 C49 1.385(6) yes . .
C39 C60 1.456(13) yes . .
C40 C43 1.380(5) yes . .
C40 C50 1.384(6) yes . .
C41 C50 1.393(6) yes . .
C42 C51 1.391(7) yes . .
C44 C56 1.494(4) yes . .
C45 C48 1.465(7) yes . .
C45 C59 1.405(7) yes . .
C46 C47 1.380(6) yes . .
C47 C51 1.387(6) yes . .
C49 C55 1.376(8) yes . .
C52 C55 1.378(6) yes . .
C52 C57 1.381(6) yes . .
C54 C63 1.371(9) yes . .
C58 C59 1.385(9) yes . .
C58 C63 1.372(7) yes . .
C64 C65 1.658(16) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O9 Nd1 O10 70.64(11) yes . . .
O9 Nd1 O13 77.72(11) yes . . .
O9 Nd1 O14 110.12(10) yes . . .
O9 Nd1 O15 119.77(11) yes . . .
O9 Nd1 O18 69.45(11) yes . . .
O9 Nd1 O26 75.32(10) yes . . .
O9 Nd1 N8 154.81(9) yes . . .
O9 Nd1 N17 140.50(11) yes . . .
O9 Nd1 N19 80.13(9) yes . . .
O9 Nd1 N22 94.50(11) yes . . .
O10 Nd1 O13 129.23(9) yes . . .
O10 Nd1 O14 49.43(10) yes . . .
O10 Nd1 O15 150.09(9) yes . . .
O10 Nd1 O18 128.92(11) yes . . .
O10 Nd1 O26 83.07(11) yes . . .
O10 Nd1 N8 114.99(10) yes . . .
O10 Nd1 N17 82.62(10) yes . . .
O10 Nd1 N19 69.21(11) yes . . .
O10 Nd1 N22 145.26(12) yes . . .
O13 Nd1 O14 112.13(10) yes . . .
O13 Nd1 O15 80.42(10) yes . . .
O13 Nd1 O18 69.87(10) yes . . .
O13 Nd1 O26 50.50(11) yes . . .
O13 Nd1 N8 80.77(10) yes . . .
O13 Nd1 N17 140.94(11) yes . . .
O13 Nd1 N19 142.08(10) yes . . .
O13 Nd1 N22 74.00(10) yes . . .
O14 Nd1 O15 130.11(9) yes . . .
O14 Nd1 O18 177.90(11) yes . . .
O14 Nd1 O26 66.23(9) yes . . .
O14 Nd1 N8 66.52(11) yes . . .
O14 Nd1 N17 68.69(8) yes . . .
O14 Nd1 N19 104.23(11) yes . . .
O14 Nd1 N22 155.31(9) yes . . .
O15 Nd1 O18 50.34(10) yes . . .
O15 Nd1 O26 125.91(12) yes . . .
O15 Nd1 N8 68.60(10) yes . . .
O15 Nd1 N17 72.65(10) yes . . .
O15 Nd1 N19 84.46(11) yes . . .
O15 Nd1 N22 25.29(10) yes . . .
O18 Nd1 O26 115.39(9) yes . . .
O18 Nd1 N8 114.80(12) yes . . .
O18 Nd1 N17 110.24(9) yes . . .
O18 Nd1 N19 73.69(11) yes . . .
O18 Nd1 N22 25.05(10) yes . . .
O26 Nd1 N8 80.94(9) yes . . .
O26 Nd1 N17 130.70(9) yes . . .
O26 Nd1 N19 147.81(11) yes . . .
O26 Nd1 N22 124.50(11) yes . . .
N8 Nd1 N17 63.43(10) yes . . .
N8 Nd1 N19 125.05(8) yes . . .
N8 Nd1 N22 92.00(11) yes . . .
N17 Nd1 N19 63.10(9) yes . . .
N17 Nd1 N22 91.33(9) yes . . .
N19 Nd1 N22 77.53(12) yes . . .
Nd1 O10 N11 99.3(3) yes . . .
Nd1 O13 N24 96.8(3) yes . . .
Nd1 O14 N11 94.8(2) yes . . .
Nd1 O15 N22 97.5(3) yes . . .
Nd1 O18 N22 96.0(3) yes . . .
Nd1 O26 N24 97.3(3) yes . . .
Nd1 N8 C30 121.46(19) yes . . .
Nd1 N8 C41 120.3(3) yes . . .
C30 N8 C41 118.1(4) yes . . .
O10 N11 O14 116.0(4) yes . . .
O10 N11 O16 122.0(5) yes . . .
O14 N11 O16 122.0(4) yes . . .
Nd1 N17 C25 120.2(2) yes . . .
Nd1 N17 C33 121.5(3) yes . . .
C25 N17 C33 118.3(3) yes . . .
Nd1 N19 C34 120.0(2) yes . . .
Nd1 N19 C42 117.8(3) yes . . .
C34 N19 C42 118.1(4) yes . . .
C36 N20 C44 118.1(3) yes . . .
Nd1 N22 O15 57.3(2) yes . . .
Nd1 N22 O18 58.9(2) yes . . .
Nd1 N22 O23 178.2(3) yes . . .
O15 N22 O18 116.2(4) yes . . .
O15 N22 O23 121.4(4) yes . . .
O18 N22 O23 122.4(4) yes . . .
O13 N24 O26 115.4(3) yes . . .
O13 N24 O53 121.5(5) yes . . .
O26 N24 O53 123.1(4) yes . . .
N17 C25 C31 122.3(4) yes . . .
N17 C25 C42 116.8(3) yes . . .
C31 C25 C42 120.7(4) yes . . .
C38 C27 C48 123.1(4) yes . . .
C38 C27 C57 115.7(4) yes . . .
C48 C27 C57 121.2(3) yes . . .
C33 C28 C56 119.4(4) yes . . .
C32 C29 C36 114.0(3) yes . . .
C32 C29 C48 120.0(4) yes . . .
C36 C29 C48 126.0(4) yes . . .
N8 C30 C43 123.5(3) yes . . .
C25 C31 C56 119.6(4) yes . . .
C29 C32 C37 121.2(4) yes . . .
N17 C33 C28 122.1(4) yes . . .
N17 C33 C41 117.1(3) yes . . .
C28 C33 C41 120.8(4) yes . . .
N19 C34 C46 122.9(4) yes . . .
Cl5 C35 C45 120.1(4) yes . . .
Cl5 C35 C54 116.3(3) yes . . .
C45 C35 C54 123.6(5) yes . . .
Cl3 C36 N20 114.3(3) yes . . .
Cl3 C36 C29 119.8(3) yes . . .
N20 C36 C29 125.8(4) yes . . .
C32 C37 C44 118.7(4) yes . . .
Cl4 C38 C27 119.9(4) yes . . .
Cl4 C38 C49 117.4(3) yes . . .
C27 C38 C49 122.7(5) yes . . .
N61 C39 C60 179.8(12) yes . . .
C43 C40 C50 118.8(4) yes . . .
N8 C41 C33 117.5(4) yes . . .
N8 C41 C50 121.1(4) yes . . .
C33 C41 C50 121.5(3) yes . . .
N19 C42 C25 115.9(4) yes . . .
N19 C42 C51 121.8(4) yes . . .
C25 C42 C51 122.3(3) yes . . .
C30 C43 C40 118.4(4) yes . . .
N20 C44 C37 122.0(3) yes . . .
N20 C44 C56 115.2(3) yes . . .
C37 C44 C56 122.7(4) yes . . .
C35 C45 C48 122.9(4) yes . . .
C35 C45 C59 114.7(5) yes . . .
C48 C45 C59 122.4(3) yes . . .
C34 C46 C47 118.7(4) yes . . .
C46 C47 C51 119.2(5) yes . . .
C27 C48 C29 117.5(4) yes . . .
C27 C48 C45 120.7(3) yes . . .
C29 C48 C45 121.8(4) yes . . .
C38 C49 C55 118.4(4) yes . . .
C40 C50 C41 120.1(3) yes . . .
C42 C51 C47 119.1(4) yes . . .
C55 C52 C57 118.3(5) yes . . .
C35 C54 C63 118.2(5) yes . . .
Cl7 C55 C49 120.2(3) yes . . .
Cl7 C55 C52 117.8(5) yes . . .
C49 C55 C52 122.0(5) yes . . .
C28 C56 C31 118.2(3) yes . . .
C28 C56 C44 121.7(4) yes . . .
C31 C56 C44 120.1(4) yes . . .
Cl2 C57 C27 119.9(3) yes . . .
Cl2 C57 C52 117.1(4) yes . . .
C27 C57 C52 122.9(4) yes . . .
C59 C58 C63 118.8(6) yes . . .
Cl6 C59 C45 120.1(4) yes . . .
Cl6 C59 C58 116.9(4) yes . . .
C45 C59 C58 122.8(4) yes . . .
Cl12 C63 C54 119.0(4) yes . . .
Cl12 C63 C58 119.2(6) yes . . .
C54 C63 C58 121.8(7) yes . . .
N66 C64 C65 169.9(12) yes . . .



#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O9 H21A O13 . . 2_567 2.776(4) 0.929 1.941(3) 148.47(17) no
O9 H21B N66 . . . 2.792(7) 0.934 1.884(4) 163.5(3) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        '[Nd(tpyPyBTMprime)(NO3)2(H2O)](CH3CN)2'
