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

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

data_SAP208_2019
_database_code_depnum_ccdc_archive 'CCDC 1897067'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;

_vrf_PLAT112_SAP208_2019         
;
PROBLEM:  ADDSYM Detects New (Pseudo) Symm. Elem. C 92 %Fit
RFESPONSE: Exact C-centering is broken by different tilt angles 
of the solvate benzene rings, and by slight modulations of all 
other atoms. 
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        PDINdI2(THF)2
_chemical_name_common            s
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H47 I2 N3 Nd1 O2, 2(C6 H6)'
_chemical_formula_sum            'C47 H59 I2 N3 Nd O2'
_chemical_formula_weight         1096.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0654(9)
_cell_length_b                   15.4966(7)
_cell_length_c                   14.2383(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.339(4)
_cell_angle_gamma                90
_cell_volume                     2289.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17698
_cell_measurement_theta_min      1.963
_cell_measurement_theta_max      28.227

_exptl_crystal_description       chunk
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    2.521
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10043
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             10043
_reflns_number_gt                8589
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_max     0.777
_reflns_Friedel_fraction_full    0.867

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Nonius Collect (Nonius, 1998)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'local programs'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+2.6948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10043
_refine_ls_number_parameters     480
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.24859(3) 0.40133(2) 0.50761(2) 0.02184(9) Uani 1 1 d . . . . .
I1 I 0.40265(4) 0.39223(3) 0.36096(3) 0.03077(14) Uani 1 1 d . . . . .
I2 I 0.08306(4) 0.38326(3) 0.64482(3) 0.03098(14) Uani 1 1 d . . . . .
O1 O 0.1247(4) 0.2680(3) 0.4166(4) 0.0309(11) Uani 1 1 d . . . . .
O2 O 0.3739(4) 0.2697(3) 0.5944(4) 0.0341(11) Uani 1 1 d . . . . .
N1 N 0.0603(5) 0.4738(3) 0.3691(4) 0.0243(11) Uani 1 1 d . . . . .
N2 N 0.2552(5) 0.5572(3) 0.5082(4) 0.0230(11) Uani 1 1 d . . . . .
N3 N 0.4397(5) 0.4703(3) 0.6501(4) 0.0262(12) Uani 1 1 d . . . . .
C1 C -0.0218(7) 0.6050(5) 0.2663(6) 0.0372(18) Uani 1 1 d . . . . .
H1A H 0.027502 0.636139 0.231727 0.056 Uiso 1 1 calc R U . . .
H1B H -0.072752 0.646159 0.289363 0.056 Uiso 1 1 calc R U . . .
H1C H -0.079627 0.563584 0.220196 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0697(6) 0.5574(4) 0.3553(5) 0.0290(15) Uani 1 1 d . . . . .
C3 C 0.1707(6) 0.6045(4) 0.4292(5) 0.0263(14) Uani 1 1 d . . . . .
C4 C 0.1760(7) 0.6945(5) 0.4267(6) 0.0334(16) Uani 1 1 d . . . . .
H4 H 0.120001 0.724682 0.370278 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2616(6) 0.7402(5) 0.5053(5) 0.0353(17) Uani 1 1 d . . . . .
H5 H 0.263274 0.801492 0.504799 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3453(7) 0.6935(4) 0.5851(6) 0.0337(16) Uani 1 1 d . . . . .
H6 H 0.404178 0.723204 0.640515 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3434(6) 0.6037(4) 0.5844(5) 0.0267(14) Uani 1 1 d . . . . .
C8 C 0.4391(6) 0.5544(4) 0.6597(5) 0.0298(15) Uani 1 1 d . . . . .
C9 C 0.5368(8) 0.6005(5) 0.7472(6) 0.043(2) Uani 1 1 d . . . . .
H9A H 0.491733 0.635247 0.782239 0.065 Uiso 1 1 calc R U . . .
H9B H 0.590341 0.638200 0.722507 0.065 Uiso 1 1 calc R U . . .
H9C H 0.591653 0.557909 0.793541 0.065 Uiso 1 1 calc R U . . .
C10 C -0.0574(6) 0.4320(4) 0.3069(5) 0.0239(13) Uani 1 1 d . . . . .
C11 C -0.0627(5) 0.3845(4) 0.2222(4) 0.0259(14) Uani 1 1 d . . . . .
C12 C -0.1766(6) 0.3421(4) 0.1685(5) 0.0303(15) Uani 1 1 d . . . . .
H12 H -0.179656 0.308532 0.111915 0.036 Uiso 1 1 calc R U . . .
C13 C -0.2858(6) 0.3473(4) 0.1950(5) 0.0335(16) Uani 1 1 d . . . . .
C14 C -0.2796(6) 0.3977(5) 0.2772(4) 0.0328(14) Uani 1 1 d . . . . .
H14 H -0.354136 0.402958 0.295430 0.039 Uiso 1 1 calc R U . . .
C15 C -0.1675(6) 0.4408(4) 0.3337(5) 0.0275(14) Uani 1 1 d . . . . .
C30 C 0.5484(6) 0.4232(4) 0.7175(5) 0.0256(14) Uani 1 1 d . . . . .
C31 C 0.6612(6) 0.4197(4) 0.6936(5) 0.0307(15) Uani 1 1 d . . . . .
C32 C 0.7637(6) 0.3700(5) 0.7539(5) 0.0356(16) Uani 1 1 d . . . . .
H32 H 0.840246 0.367582 0.738069 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7588(7) 0.3241(5) 0.8358(5) 0.0357(17) Uani 1 1 d . . . . .
C34 C 0.6487(7) 0.3327(5) 0.8599(5) 0.0364(17) Uani 1 1 d . . . . .
H34 H 0.644332 0.303396 0.917251 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5428(6) 0.3830(4) 0.8030(4) 0.0285(14) Uani 1 1 d . . . . .
C100 C 0.0051(7) 0.2351(4) 0.4249(6) 0.0326(16) Uani 1 1 d . . . . .
H10C H -0.061723 0.280692 0.407490 0.039 Uiso 1 1 calc R U . . .
H10D H 0.019737 0.215364 0.494138 0.039 Uiso 1 1 calc R U . . .
C101 C -0.0370(8) 0.1605(5) 0.3525(6) 0.046(2) Uani 1 1 d . . . . .
H10E H -0.122873 0.171821 0.301589 0.055 Uiso 1 1 calc R U . . .
H10F H -0.040961 0.106448 0.388258 0.055 Uiso 1 1 calc R U . . .
C102 C 0.0652(8) 0.1544(5) 0.3038(7) 0.048(2) Uani 1 1 d . . . . .
H10G H 0.086188 0.093431 0.295102 0.057 Uiso 1 1 calc R U . . .
H10H H 0.036520 0.183385 0.237711 0.057 Uiso 1 1 calc R U . . .
C103 C 0.1774(8) 0.1995(5) 0.3761(6) 0.0431(19) Uani 1 1 d . . . . .
H10A H 0.227609 0.159583 0.429807 0.052 Uiso 1 1 calc R U . . .
H10B H 0.234593 0.222484 0.341904 0.052 Uiso 1 1 calc R U . . .
C110 C 0.0504(6) 0.3834(5) 0.1865(5) 0.0389(18) Uani 1 1 d . . . . .
H11A H 0.029403 0.347999 0.125885 0.058 Uiso 1 1 calc R U . . .
H11B H 0.125609 0.359019 0.238902 0.058 Uiso 1 1 calc R U . . .
H11C H 0.069795 0.442427 0.171499 0.058 Uiso 1 1 calc R U . . .
C130 C -0.4100(7) 0.3028(6) 0.1337(6) 0.052(2) Uani 1 1 d . . . . .
H13A H -0.447414 0.332014 0.068986 0.078 Uiso 1 1 calc R U . . .
H13B H -0.470899 0.305054 0.169782 0.078 Uiso 1 1 calc R U . . .
H13C H -0.392010 0.242437 0.122655 0.078 Uiso 1 1 calc R U . . .
C150 C -0.1675(7) 0.4966(6) 0.4191(5) 0.0403(19) Uani 1 1 d . . . . .
H15A H -0.254743 0.499034 0.421813 0.060 Uiso 1 1 calc R U . . .
H15B H -0.139516 0.554980 0.409636 0.060 Uiso 1 1 calc R U . . .
H15C H -0.108333 0.472592 0.481904 0.060 Uiso 1 1 calc R U . . .
C200 C 0.3365(9) 0.2134(5) 0.6601(7) 0.049(2) Uani 1 1 d . . . . .
H20C H 0.254703 0.183779 0.622562 0.059 Uiso 1 1 calc R U . . .
H20D H 0.323920 0.247049 0.715086 0.059 Uiso 1 1 calc R U . . .
C201 C 0.4409(9) 0.1496(6) 0.7011(7) 0.055(2) Uani 1 1 d . . . . .
H20G H 0.405685 0.092655 0.709914 0.066 Uiso 1 1 calc R U . . .
H20H H 0.502768 0.168960 0.766390 0.066 Uiso 1 1 calc R U . . .
C202 C 0.5034(11) 0.1454(6) 0.6241(9) 0.071(3) Uani 1 1 d . . . . .
H20E H 0.595737 0.130400 0.655171 0.085 Uiso 1 1 calc R U . . .
H20F H 0.460744 0.101677 0.572534 0.085 Uiso 1 1 calc R U . . .
C203 C 0.4879(7) 0.2330(5) 0.5794(6) 0.0382(18) Uani 1 1 d . . . . .
H20A H 0.564968 0.268711 0.613181 0.046 Uiso 1 1 calc R U . . .
H20B H 0.475077 0.229676 0.507167 0.046 Uiso 1 1 calc R U . . .
C310 C 0.6751(7) 0.4696(6) 0.6068(6) 0.0440(19) Uani 1 1 d . . . . .
H31A H 0.763633 0.464145 0.607583 0.066 Uiso 1 1 calc R U . . .
H31B H 0.655355 0.530527 0.612797 0.066 Uiso 1 1 calc R U . . .
H31C H 0.615223 0.446346 0.543789 0.066 Uiso 1 1 calc R U . . .
C330 C 0.8710(9) 0.2692(7) 0.8960(7) 0.063(3) Uani 1 1 d . . . . .
H33A H 0.839134 0.214583 0.913263 0.095 Uiso 1 1 calc R U . . .
H33B H 0.920903 0.299736 0.957557 0.095 Uiso 1 1 calc R U . . .
H33C H 0.926111 0.257431 0.856502 0.095 Uiso 1 1 calc R U . . .
C350 C 0.4315(6) 0.3979(6) 0.8384(5) 0.0400(17) Uani 1 1 d . . . . .
H35A H 0.437191 0.456190 0.866283 0.060 Uiso 1 1 calc R U . . .
H35B H 0.434321 0.355443 0.890114 0.060 Uiso 1 1 calc R U . . .
H35C H 0.350415 0.391791 0.781836 0.060 Uiso 1 1 calc R U . . .
C800 C 0.3180(7) 0.5913(4) 1.0335(5) 0.098(5) Uani 1 1 d G . . . .
H800 H 0.365018 0.641875 1.062034 0.118 Uiso 1 1 calc R U . . .
C801 C 0.3278(7) 0.5181(4) 1.0920(3) 0.075(3) Uani 1 1 d G . . . .
H801 H 0.381552 0.518511 1.160505 0.091 Uiso 1 1 calc R U . . .
C802 C 0.2589(7) 0.4441(4) 1.0502(4) 0.060(3) Uani 1 1 d G . . . .
H802 H 0.265661 0.394032 1.090180 0.071 Uiso 1 1 calc R U . . .
C803 C 0.1803(6) 0.4435(4) 0.9499(5) 0.068(3) Uani 1 1 d G . . . .
H803 H 0.133237 0.392915 0.921383 0.081 Uiso 1 1 calc R U . . .
C804 C 0.1705(6) 0.5167(4) 0.8914(3) 0.063(3) Uani 1 1 d G . . . .
H804 H 0.116702 0.516277 0.822911 0.075 Uiso 1 1 calc R U . . .
C805 C 0.2393(7) 0.5907(4) 0.9332(5) 0.076(3) Uani 1 1 d G . . . .
H805 H 0.232591 0.640758 0.893235 0.092 Uiso 1 1 calc R U . . .
C900 C 0.2943(9) 0.0449(7) -0.0328(6) 0.101(5) Uani 1 1 d G . . . .
H900 H 0.331882 -0.002295 -0.055246 0.121 Uiso 1 1 calc R U . . .
C901 C 0.2014(10) 0.0299(5) 0.0106(6) 0.091(4) Uani 1 1 d G . . . .
H901 H 0.175575 -0.027446 0.017799 0.109 Uiso 1 1 calc R U . . .
C902 C 0.1463(7) 0.0989(8) 0.0435(6) 0.089(4) Uani 1 1 d G . . . .
H902 H 0.082885 0.088693 0.073196 0.107 Uiso 1 1 calc R U . . .
C903 C 0.1841(8) 0.1828(6) 0.0331(6) 0.081(4) Uani 1 1 d G . . . .
H903 H 0.146501 0.229982 0.055547 0.097 Uiso 1 1 calc R U . . .
C904 C 0.2770(9) 0.1978(6) -0.0103(6) 0.087(4) Uani 1 1 d G . . . .
H904 H 0.302808 0.255134 -0.017498 0.104 Uiso 1 1 calc R U . . .
C905 C 0.3320(7) 0.1288(9) -0.0432(6) 0.104(5) Uani 1 1 d G . . . .
H905 H 0.395499 0.138996 -0.072895 0.125 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 N2 2.417(5) . ?
Nd1 O2 2.533(5) . ?
Nd1 O1 2.568(5) . ?
Nd1 N1 2.576(5) . ?
Nd1 N3 2.598(5) . ?
Nd1 I2 3.1203(6) . ?
Nd1 I1 3.1243(6) . ?
O1 C103 1.425(9) . ?
O1 C100 1.461(8) . ?
O2 C200 1.441(9) . ?
O2 C203 1.466(9) . ?
N1 C2 1.320(8) . ?
N1 C10 1.449(8) . ?
N2 C7 1.383(8) . ?
N2 C3 1.395(8) . ?
N3 C8 1.310(8) . ?
N3 C30 1.449(8) . ?
C1 C2 1.511(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.439(10) . ?
C3 C4 1.396(9) . ?
C4 C5 1.384(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.438(9) . ?
C8 C9 1.515(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.397(9) . ?
C10 C15 1.403(9) . ?
C11 C12 1.391(9) . ?
C11 C110 1.505(8) . ?
C12 C13 1.388(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(10) . ?
C13 C130 1.514(9) . ?
C14 C15 1.392(9) . ?
C14 H14 0.9500 . ?
C15 C150 1.493(10) . ?
C30 C35 1.388(9) . ?
C30 C31 1.405(9) . ?
C31 C32 1.393(10) . ?
C31 C310 1.509(10) . ?
C32 C33 1.384(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(10) . ?
C33 C330 1.504(10) . ?
C34 C35 1.406(9) . ?
C34 H34 0.9500 . ?
C35 C350 1.501(9) . ?
C100 C101 1.510(10) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.521(12) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 C103 1.483(10) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C200 C201 1.478(11) . ?
C200 H20C 0.9900 . ?
C200 H20D 0.9900 . ?
C201 C202 1.487(14) . ?
C201 H20G 0.9900 . ?
C201 H20H 0.9900 . ?
C202 C203 1.484(11) . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C203 H20A 0.9900 . ?
C203 H20B 0.9900 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C330 H33A 0.9800 . ?
C330 H33B 0.9800 . ?
C330 H33C 0.9800 . ?
C350 H35A 0.9800 . ?
C350 H35B 0.9800 . ?
C350 H35C 0.9800 . ?
C800 C801 1.3900 . ?
C800 C805 1.3900 . ?
C800 H800 0.9500 . ?
C801 C802 1.3900 . ?
C801 H801 0.9500 . ?
C802 C803 1.3900 . ?
C802 H802 0.9500 . ?
C803 C804 1.3900 . ?
C803 H803 0.9500 . ?
C804 C805 1.3900 . ?
C804 H804 0.9500 . ?
C805 H805 0.9500 . ?
C900 C901 1.3900 . ?
C900 C905 1.3900 . ?
C900 H900 0.9500 . ?
C901 C902 1.3900 . ?
C901 H901 0.9500 . ?
C902 C903 1.3900 . ?
C902 H902 0.9500 . ?
C903 C904 1.3900 . ?
C903 H903 0.9500 . ?
C904 C905 1.3900 . ?
C904 H904 0.9500 . ?
C905 H905 0.9500 . ?

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
N2 Nd1 O2 142.39(16) . . ?
N2 Nd1 O1 144.71(16) . . ?
O2 Nd1 O1 72.79(16) . . ?
N2 Nd1 N1 65.30(16) . . ?
O2 Nd1 N1 152.18(16) . . ?
O1 Nd1 N1 79.44(16) . . ?
N2 Nd1 N3 64.56(16) . . ?
O2 Nd1 N3 77.96(16) . . ?
O1 Nd1 N3 150.72(16) . . ?
N1 Nd1 N3 129.84(18) . . ?
N2 Nd1 I2 96.39(12) . . ?
O2 Nd1 I2 87.88(12) . . ?
O1 Nd1 I2 85.26(11) . . ?
N1 Nd1 I2 91.37(12) . . ?
N3 Nd1 I2 92.49(12) . . ?
N2 Nd1 I1 91.41(12) . . ?
O2 Nd1 I1 87.51(12) . . ?
O1 Nd1 I1 86.89(11) . . ?
N1 Nd1 I1 89.54(12) . . ?
N3 Nd1 I1 93.19(12) . . ?
I2 Nd1 I1 171.792(16) . . ?
C103 O1 C100 106.4(5) . . ?
C103 O1 Nd1 125.6(4) . . ?
C100 O1 Nd1 125.4(4) . . ?
C200 O2 C203 108.3(6) . . ?
C200 O2 Nd1 124.9(4) . . ?
C203 O2 Nd1 126.5(4) . . ?
C2 N1 C10 116.6(5) . . ?
C2 N1 Nd1 117.2(4) . . ?
C10 N1 Nd1 126.1(4) . . ?
C7 N2 C3 116.8(6) . . ?
C7 N2 Nd1 122.4(4) . . ?
C3 N2 Nd1 120.8(4) . . ?
C8 N3 C30 117.7(5) . . ?
C8 N3 Nd1 117.3(4) . . ?
C30 N3 Nd1 124.9(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 118.0(6) . . ?
N1 C2 C1 122.7(6) . . ?
C3 C2 C1 119.3(6) . . ?
N2 C3 C4 121.5(6) . . ?
N2 C3 C2 117.1(6) . . ?
C4 C3 C2 121.1(6) . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 117.9(7) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N2 C7 C6 122.1(6) . . ?
N2 C7 C8 116.4(6) . . ?
C6 C7 C8 121.4(6) . . ?
N3 C8 C7 118.6(6) . . ?
N3 C8 C9 121.8(6) . . ?
C7 C8 C9 119.5(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.4(6) . . ?
C11 C10 N1 121.5(5) . . ?
C15 C10 N1 118.1(6) . . ?
C12 C11 C10 118.8(6) . . ?
C12 C11 C110 120.7(6) . . ?
C10 C11 C110 120.5(5) . . ?
C13 C12 C11 122.1(6) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 117.9(6) . . ?
C12 C13 C130 121.3(7) . . ?
C14 C13 C130 120.7(6) . . ?
C13 C14 C15 121.9(6) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C10 118.7(6) . . ?
C14 C15 C150 119.7(6) . . ?
C10 C15 C150 121.5(6) . . ?
C35 C30 C31 120.7(6) . . ?
C35 C30 N3 121.9(6) . . ?
C31 C30 N3 117.5(6) . . ?
C32 C31 C30 118.2(6) . . ?
C32 C31 C310 119.6(6) . . ?
C30 C31 C310 122.1(6) . . ?
C33 C32 C31 122.8(6) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C34 C33 C32 117.1(6) . . ?
C34 C33 C330 122.6(7) . . ?
C32 C33 C330 120.3(7) . . ?
C33 C34 C35 122.7(7) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C30 C35 C34 118.2(6) . . ?
C30 C35 C350 121.1(6) . . ?
C34 C35 C350 120.6(6) . . ?
O1 C100 C101 106.5(6) . . ?
O1 C100 H10C 110.4 . . ?
C101 C100 H10C 110.4 . . ?
O1 C100 H10D 110.4 . . ?
C101 C100 H10D 110.4 . . ?
H10C C100 H10D 108.6 . . ?
C100 C101 C102 105.0(6) . . ?
C100 C101 H10E 110.8 . . ?
C102 C101 H10E 110.8 . . ?
C100 C101 H10F 110.8 . . ?
C102 C101 H10F 110.8 . . ?
H10E C101 H10F 108.8 . . ?
C103 C102 C101 103.2(7) . . ?
C103 C102 H10G 111.1 . . ?
C101 C102 H10G 111.1 . . ?
C103 C102 H10H 111.1 . . ?
C101 C102 H10H 111.1 . . ?
H10G C102 H10H 109.1 . . ?
O1 C103 C102 105.7(6) . . ?
O1 C103 H10A 110.6 . . ?
C102 C103 H10A 110.6 . . ?
O1 C103 H10B 110.6 . . ?
C102 C103 H10B 110.6 . . ?
H10A C103 H10B 108.7 . . ?
C11 C110 H11A 109.5 . . ?
C11 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C11 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C13 C130 H13A 109.5 . . ?
C13 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C13 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C15 C150 H15A 109.5 . . ?
C15 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C15 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
O2 C200 C201 107.5(7) . . ?
O2 C200 H20C 110.2 . . ?
C201 C200 H20C 110.2 . . ?
O2 C200 H20D 110.2 . . ?
C201 C200 H20D 110.2 . . ?
H20C C200 H20D 108.5 . . ?
C200 C201 C202 103.7(7) . . ?
C200 C201 H20G 111.0 . . ?
C202 C201 H20G 111.0 . . ?
C200 C201 H20H 111.0 . . ?
C202 C201 H20H 111.0 . . ?
H20G C201 H20H 109.0 . . ?
C203 C202 C201 105.2(7) . . ?
C203 C202 H20E 110.7 . . ?
C201 C202 H20E 110.7 . . ?
C203 C202 H20F 110.7 . . ?
C201 C202 H20F 110.7 . . ?
H20E C202 H20F 108.8 . . ?
O2 C203 C202 105.7(7) . . ?
O2 C203 H20A 110.6 . . ?
C202 C203 H20A 110.6 . . ?
O2 C203 H20B 110.6 . . ?
C202 C203 H20B 110.6 . . ?
H20A C203 H20B 108.7 . . ?
C31 C310 H31A 109.5 . . ?
C31 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C31 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C33 C330 H33A 109.5 . . ?
C33 C330 H33B 109.5 . . ?
H33A C330 H33B 109.5 . . ?
C33 C330 H33C 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
C35 C350 H35A 109.5 . . ?
C35 C350 H35B 109.5 . . ?
H35A C350 H35B 109.5 . . ?
C35 C350 H35C 109.5 . . ?
H35A C350 H35C 109.5 . . ?
H35B C350 H35C 109.5 . . ?
C801 C800 C805 120.0 . . ?
C801 C800 H800 120.0 . . ?
C805 C800 H800 120.0 . . ?
C802 C801 C800 120.0 . . ?
C802 C801 H801 120.0 . . ?
C800 C801 H801 120.0 . . ?
C801 C802 C803 120.0 . . ?
C801 C802 H802 120.0 . . ?
C803 C802 H802 120.0 . . ?
C804 C803 C802 120.0 . . ?
C804 C803 H803 120.0 . . ?
C802 C803 H803 120.0 . . ?
C803 C804 C805 120.0 . . ?
C803 C804 H804 120.0 . . ?
C805 C804 H804 120.0 . . ?
C804 C805 C800 120.0 . . ?
C804 C805 H805 120.0 . . ?
C800 C805 H805 120.0 . . ?
C901 C900 C905 120.0 . . ?
C901 C900 H900 120.0 . . ?
C905 C900 H900 120.0 . . ?
C902 C901 C900 120.0 . . ?
C902 C901 H901 120.0 . . ?
C900 C901 H901 120.0 . . ?
C903 C902 C901 120.0 . . ?
C903 C902 H902 120.0 . . ?
C901 C902 H902 120.0 . . ?
C902 C903 C904 120.0 . . ?
C902 C903 H903 120.0 . . ?
C904 C903 H903 120.0 . . ?
C905 C904 C903 120.0 . . ?
C905 C904 H904 120.0 . . ?
C903 C904 H904 120.0 . . ?
C904 C905 C900 120.0 . . ?
C904 C905 H905 120.0 . . ?
C900 C905 H905 120.0 . . ?

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
C10 N1 C2 C3 166.6(6) . . . . ?
Nd1 N1 C2 C3 -11.4(8) . . . . ?
C10 N1 C2 C1 -12.5(9) . . . . ?
Nd1 N1 C2 C1 169.5(5) . . . . ?
C7 N2 C3 C4 0.7(9) . . . . ?
Nd1 N2 C3 C4 -177.9(5) . . . . ?
C7 N2 C3 C2 -173.4(6) . . . . ?
Nd1 N2 C3 C2 8.0(8) . . . . ?
N1 C2 C3 N2 2.8(9) . . . . ?
C1 C2 C3 N2 -178.0(6) . . . . ?
N1 C2 C3 C4 -171.3(6) . . . . ?
C1 C2 C3 C4 7.8(10) . . . . ?
N2 C3 C4 C5 -3.1(10) . . . . ?
C2 C3 C4 C5 170.7(7) . . . . ?
C3 C4 C5 C6 2.2(10) . . . . ?
C4 C5 C6 C7 1.0(10) . . . . ?
C3 N2 C7 C6 2.6(9) . . . . ?
Nd1 N2 C7 C6 -178.9(5) . . . . ?
C3 N2 C7 C8 -173.4(6) . . . . ?
Nd1 N2 C7 C8 5.1(8) . . . . ?
C5 C6 C7 N2 -3.5(11) . . . . ?
C5 C6 C7 C8 172.3(7) . . . . ?
C30 N3 C8 C7 170.4(6) . . . . ?
Nd1 N3 C8 C7 -7.7(8) . . . . ?
C30 N3 C8 C9 -9.1(10) . . . . ?
Nd1 N3 C8 C9 172.7(5) . . . . ?
N2 C7 C8 N3 2.2(9) . . . . ?
C6 C7 C8 N3 -173.8(6) . . . . ?
N2 C7 C8 C9 -178.3(6) . . . . ?
C6 C7 C8 C9 5.7(10) . . . . ?
C2 N1 C10 C11 100.2(7) . . . . ?
Nd1 N1 C10 C11 -82.0(7) . . . . ?
C2 N1 C10 C15 -79.4(7) . . . . ?
Nd1 N1 C10 C15 98.4(6) . . . . ?
C15 C10 C11 C12 -3.7(9) . . . . ?
N1 C10 C11 C12 176.6(6) . . . . ?
C15 C10 C11 C110 173.0(6) . . . . ?
N1 C10 C11 C110 -6.7(9) . . . . ?
C10 C11 C12 C13 1.7(10) . . . . ?
C110 C11 C12 C13 -175.0(6) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C11 C12 C13 C130 178.2(7) . . . . ?
C12 C13 C14 C15 -1.3(10) . . . . ?
C130 C13 C14 C15 -178.7(7) . . . . ?
C13 C14 C15 C10 -0.6(10) . . . . ?
C13 C14 C15 C150 177.8(7) . . . . ?
C11 C10 C15 C14 3.2(9) . . . . ?
N1 C10 C15 C14 -177.1(6) . . . . ?
C11 C10 C15 C150 -175.2(6) . . . . ?
N1 C10 C15 C150 4.5(9) . . . . ?
C8 N3 C30 C35 98.1(7) . . . . ?
Nd1 N3 C30 C35 -83.9(7) . . . . ?
C8 N3 C30 C31 -81.6(8) . . . . ?
Nd1 N3 C30 C31 96.4(6) . . . . ?
C35 C30 C31 C32 4.4(9) . . . . ?
N3 C30 C31 C32 -175.9(6) . . . . ?
C35 C30 C31 C310 -174.1(6) . . . . ?
N3 C30 C31 C310 5.6(9) . . . . ?
C30 C31 C32 C33 0.1(10) . . . . ?
C310 C31 C32 C33 178.7(7) . . . . ?
C31 C32 C33 C34 -3.4(11) . . . . ?
C31 C32 C33 C330 177.9(8) . . . . ?
C32 C33 C34 C35 2.2(11) . . . . ?
C330 C33 C34 C35 -179.1(8) . . . . ?
C31 C30 C35 C34 -5.5(9) . . . . ?
N3 C30 C35 C34 174.9(6) . . . . ?
C31 C30 C35 C350 170.0(6) . . . . ?
N3 C30 C35 C350 -9.6(10) . . . . ?
C33 C34 C35 C30 2.1(10) . . . . ?
C33 C34 C35 C350 -173.4(7) . . . . ?
C103 O1 C100 C101 -21.9(8) . . . . ?
Nd1 O1 C100 C101 175.7(4) . . . . ?
O1 C100 C101 C102 -0.2(8) . . . . ?
C100 C101 C102 C103 20.9(9) . . . . ?
C100 O1 C103 C102 36.0(8) . . . . ?
Nd1 O1 C103 C102 -161.6(5) . . . . ?
C101 C102 C103 O1 -35.2(9) . . . . ?
C203 O2 C200 C201 10.2(9) . . . . ?
Nd1 O2 C200 C201 -175.3(5) . . . . ?
O2 C200 C201 C202 -25.6(10) . . . . ?
C200 C201 C202 C203 31.2(11) . . . . ?
C200 O2 C203 C202 9.6(9) . . . . ?
Nd1 O2 C203 C202 -164.9(6) . . . . ?
C201 C202 C203 O2 -25.4(10) . . . . ?
C805 C800 C801 C802 0.0 . . . . ?
C800 C801 C802 C803 0.0 . . . . ?
C801 C802 C803 C804 0.0 . . . . ?
C802 C803 C804 C805 0.0 . . . . ?
C803 C804 C805 C800 0.0 . . . . ?
C801 C800 C805 C804 0.0 . . . . ?
C905 C900 C901 C902 0.0 . . . . ?
C900 C901 C902 C903 0.0 . . . . ?
C901 C902 C903 C904 0.0 . . . . ?
C902 C903 C904 C905 0.0 . . . . ?
C903 C904 C905 C900 0.0 . . . . ?
C901 C900 C905 C904 0.0 . . . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.106


_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_SAP387
_database_code_depnum_ccdc_archive 'CCDC 1897068'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[PDINd(THF)]2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H78 N6 Nd2 O2, C4 H10 O'
_chemical_formula_sum            'C66 H88 N6 Nd2 O3'
_chemical_formula_weight         1301.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.2456(5)
_cell_length_b                   15.8225(9)
_cell_length_c                   16.9949(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.319(3)
_cell_angle_gamma                90
_cell_volume                     3018.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31954
_cell_measurement_theta_min      4.830
_cell_measurement_theta_max      72.352

_exptl_crystal_description       wedge
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    13.352
_shelx_estimated_absorpt_T_min   0.380
_shelx_estimated_absorpt_T_max   0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31954
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.830
_diffrn_reflns_theta_max         72.352
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             5576
_reflns_number_gt                4106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev761 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A diethyl ether molecule is disordered across an inversion center. 
Equivalent bond distances and 1,3 distances were restrained to be similar, and 
Uij components of ADPs of disordered atoms were restrained to be similar.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+13.2199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00113(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5576
_refine_ls_number_parameters     381
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8658(7) -0.0013(5) -0.2470(4) 0.041(2) Uani 1 1 d . . . . .
H1A H 0.8645 0.0465 -0.2837 0.062 Uiso 1 1 calc R U . . .
H1B H 0.7850 -0.0237 -0.2438 0.062 Uiso 1 1 calc R U . . .
H1C H 0.9180 -0.0457 -0.2658 0.062 Uiso 1 1 calc R U . . .
C2 C 0.9115(6) 0.0274(4) -0.1676(4) 0.0292(16) Uani 1 1 d . . . . .
C3 C 1.0262(6) 0.0063(4) -0.1384(4) 0.0274(16) Uani 1 1 d . . . . .
C4 C 1.1116(6) -0.0480(4) -0.1732(4) 0.0325(17) Uani 1 1 d . . . . .
H4 H 1.0870 -0.0838 -0.2160 0.039 Uiso 1 1 calc R U . . .
C5 C 1.2296(7) -0.0483(5) -0.1446(4) 0.0373(18) Uani 1 1 d . . . . .
H5 H 1.2832 -0.0882 -0.1646 0.045 Uiso 1 1 calc R U . . .
C6 C 1.2710(6) 0.0092(5) -0.0870(5) 0.0377(19) Uani 1 1 d . . . . .
H6 H 1.3526 0.0102 -0.0691 0.045 Uiso 1 1 calc R U . . .
C7 C 1.1875(6) 0.0667(5) -0.0555(4) 0.0331(17) Uani 1 1 d . . . . .
C8 C 1.2095(6) 0.1390(5) -0.0135(5) 0.0351(18) Uani 1 1 d . . . . .
C9 C 1.3324(6) 0.1762(5) 0.0006(5) 0.0391(19) Uani 1 1 d . . . . .
H9A H 1.3919 0.1355 -0.0158 0.059 Uiso 1 1 calc R U . . .
H9B H 1.3468 0.1889 0.0567 0.059 Uiso 1 1 calc R U . . .
H9C H 1.3383 0.2283 -0.0302 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7396(7) 0.1143(5) -0.1554(4) 0.0332(17) Uani 1 1 d . . . . .
C11 C 0.6313(7) 0.0700(5) -0.1592(4) 0.0362(18) Uani 1 1 d . . . . .
C12 C 0.5274(7) 0.1106(5) -0.1892(5) 0.0415(19) Uani 1 1 d . . . . .
H12 H 0.4544 0.0802 -0.1918 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5279(8) 0.1934(6) -0.2151(5) 0.044(2) Uani 1 1 d . . . . .
C14 C 0.6351(8) 0.2364(5) -0.2105(5) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.6369 0.2936 -0.2274 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7403(7) 0.1983(5) -0.1818(4) 0.0369(18) Uani 1 1 d . . . . .
C16 C 0.6248(8) -0.0206(5) -0.1304(5) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.6316 -0.0593 -0.1749 0.074 Uiso 1 1 calc R U . . .
H16B H 0.5484 -0.0298 -0.1067 0.074 Uiso 1 1 calc R U . . .
H16C H 0.6901 -0.0311 -0.0909 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4140(8) 0.2341(6) -0.2474(5) 0.064(3) Uani 1 1 d . . . . .
H17A H 0.4286 0.2939 -0.2584 0.095 Uiso 1 1 calc R U . . .
H17B H 0.3532 0.2294 -0.2086 0.095 Uiso 1 1 calc R U . . .
H17C H 0.3862 0.2055 -0.2963 0.095 Uiso 1 1 calc R U . . .
C18 C 0.8558(7) 0.2464(5) -0.1786(5) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.9170 0.2124 -0.2025 0.068 Uiso 1 1 calc R U . . .
H18B H 0.8808 0.2586 -0.1236 0.068 Uiso 1 1 calc R U . . .
H18C H 0.8449 0.2996 -0.2077 0.068 Uiso 1 1 calc R U . . .
C19 C 1.1274(6) 0.2663(5) 0.0390(4) 0.0295(16) Uani 1 1 d . . . . .
C20 C 1.1244(6) 0.2898(5) 0.1192(4) 0.0346(18) Uani 1 1 d . . . . .
C21 C 1.1315(7) 0.3751(5) 0.1396(4) 0.040(2) Uani 1 1 d . . . . .
H21 H 1.1300 0.3905 0.1935 0.048 Uiso 1 1 calc R U . . .
C22 C 1.1406(7) 0.4381(5) 0.0834(5) 0.0391(19) Uani 1 1 d . . . . .
C23 C 1.1442(7) 0.4142(5) 0.0055(5) 0.041(2) Uani 1 1 d . . . . .
H23 H 1.1519 0.4567 -0.0335 0.050 Uiso 1 1 calc R U . . .
C24 C 1.1369(7) 0.3293(5) -0.0182(4) 0.0340(17) Uani 1 1 d . . . . .
C25 C 1.1182(7) 0.2229(5) 0.1819(4) 0.041(2) Uani 1 1 d . . . . .
H25A H 1.0401 0.1953 0.1772 0.061 Uiso 1 1 calc R U . . .
H25B H 1.1297 0.2491 0.2341 0.061 Uiso 1 1 calc R U . . .
H25C H 1.1807 0.1808 0.1753 0.061 Uiso 1 1 calc R U . . .
C26 C 1.1487(9) 0.5313(5) 0.1066(5) 0.057(2) Uani 1 1 d . . . . .
H26A H 1.1807 0.5639 0.0636 0.085 Uiso 1 1 calc R U . . .
H26B H 1.2015 0.5375 0.1542 0.085 Uiso 1 1 calc R U . . .
H26C H 1.0692 0.5524 0.1170 0.085 Uiso 1 1 calc R U . . .
C27 C 1.1426(7) 0.3096(5) -0.1050(4) 0.0393(19) Uani 1 1 d . . . . .
H27A H 1.1207 0.2504 -0.1145 0.059 Uiso 1 1 calc R U . . .
H27B H 1.2237 0.3194 -0.1212 0.059 Uiso 1 1 calc R U . . .
H27C H 1.0869 0.3463 -0.1355 0.059 Uiso 1 1 calc R U . . .
C28 C 0.6595(7) 0.2266(7) 0.0115(5) 0.059(3) Uani 1 1 d . . . . .
H28A H 0.6312 0.1674 0.0131 0.071 Uiso 1 1 calc R U . . .
H28B H 0.6377 0.2502 -0.0413 0.071 Uiso 1 1 calc R U . . .
C29 C 0.6063(8) 0.2768(7) 0.0727(6) 0.075(3) Uani 1 1 d . . . . .
H29A H 0.5934 0.2422 0.1200 0.090 Uiso 1 1 calc R U . . .
H29B H 0.5295 0.3017 0.0531 0.090 Uiso 1 1 calc R U . . .
C30 C 0.7013(8) 0.3467(6) 0.0911(6) 0.061(3) Uani 1 1 d . . . . .
H30A H 0.6929 0.3937 0.0528 0.074 Uiso 1 1 calc R U . . .
H30B H 0.6955 0.3694 0.1451 0.074 Uiso 1 1 calc R U . . .
C31 C 0.8167(8) 0.2995(6) 0.0834(6) 0.064(3) Uani 1 1 d . . . . .
H31A H 0.8779 0.3370 0.0626 0.076 Uiso 1 1 calc R U . . .
H31B H 0.8469 0.2769 0.1350 0.076 Uiso 1 1 calc R U . . .
N1 N 0.8473(5) 0.0792(4) -0.1212(3) 0.0290(14) Uani 1 1 d . . . . .
N2 N 1.0648(5) 0.0409(3) -0.0637(3) 0.0263(13) Uani 1 1 d . . . . .
N3 N 1.1131(5) 0.1808(4) 0.0171(3) 0.0289(13) Uani 1 1 d . . . . .
Nd1 Nd 0.92483(3) 0.10508(2) 0.01417(2) 0.02911(17) Uani 1 1 d . . . . .
O1 O 0.7870(4) 0.2302(3) 0.0278(3) 0.0396(13) Uani 1 1 d . . . . .
O2 O 0.507(6) 0.494(5) -0.0031(17) 0.077(4) Uani 0.5 1 d D U P A -1
C32 C 0.4647(19) 0.4931(14) 0.0720(11) 0.075(5) Uani 0.5 1 d D U P A -1
H32A H 0.4769 0.4363 0.0956 0.090 Uiso 0.5 1 calc R U P A -1
H32B H 0.3782 0.5053 0.0687 0.090 Uiso 0.5 1 calc R U P A -1
C33 C 0.530(3) 0.559(2) 0.1239(13) 0.076(8) Uani 0.5 1 d D U P A -1
H33A H 0.6158 0.5506 0.1224 0.115 Uiso 0.5 1 calc R U P A -1
H33B H 0.5061 0.5531 0.1783 0.115 Uiso 0.5 1 calc R U P A -1
H33C H 0.5087 0.6157 0.1044 0.115 Uiso 0.5 1 calc R U P A -1
C32B C 0.455(2) 0.4428(14) -0.0615(13) 0.082(5) Uani 0.5 1 d D U P A -1
H32C H 0.3670 0.4495 -0.0628 0.098 Uiso 0.5 1 calc R U P A -1
H32D H 0.4737 0.3829 -0.0496 0.098 Uiso 0.5 1 calc R U P A -1
C33B C 0.500(4) 0.466(2) -0.1413(14) 0.094(9) Uani 0.5 1 d D U P A -1
H33D H 0.4531 0.4363 -0.1830 0.142 Uiso 0.5 1 calc R U P A -1
H33E H 0.5838 0.4505 -0.1428 0.142 Uiso 0.5 1 calc R U P A -1
H33F H 0.4914 0.5274 -0.1494 0.142 Uiso 0.5 1 calc R U P 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
C1 C2 1.487(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.371(8) . ?
C2 C3 1.396(10) . ?
C3 N2 1.426(8) . ?
C3 C4 1.442(9) . ?
C3 Nd1 2.780(7) 3_755 ?
C4 C5 1.386(10) . ?
C4 Nd1 2.902(7) 3_755 ?
C4 H4 0.9500 . ?
C5 C6 1.396(10) . ?
C5 Nd1 3.030(7) 3_755 ?
C5 H5 0.9500 . ?
C6 C7 1.433(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(11) . ?
C7 N2 1.437(9) . ?
C8 N3 1.395(9) . ?
C8 C9 1.508(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.403(10) . ?
C10 C11 1.404(10) . ?
C10 N1 1.425(9) . ?
C11 C12 1.403(11) . ?
C11 C16 1.518(10) . ?
C12 C13 1.382(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(11) . ?
C13 C17 1.509(11) . ?
C14 C15 1.391(11) . ?
C14 H14 0.9500 . ?
C15 C18 1.503(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.400(10) . ?
C19 N3 1.411(9) . ?
C19 C20 1.414(9) . ?
C20 C21 1.394(10) . ?
C20 C25 1.507(10) . ?
C21 C22 1.388(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(10) . ?
C22 C26 1.529(11) . ?
C23 C24 1.404(10) . ?
C23 H23 0.9500 . ?
C24 C27 1.513(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O1 1.446(9) . ?
C28 C29 1.463(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.556(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.510(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O1 1.472(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N1 Nd1 2.447(6) . ?
N2 Nd1 2.346(5) . ?
N2 Nd1 2.459(5) 3_755 ?
N3 Nd1 2.431(6) . ?
Nd1 N2 2.459(5) 3_755 ?
Nd1 O1 2.533(5) . ?
Nd1 C3 2.780(7) 3_755 ?
Nd1 C4 2.901(7) 3_755 ?
Nd1 C5 3.030(7) 3_755 ?
Nd1 Nd1 3.7739(8) 3_755 ?
O2 C32 1.39(5) . ?
O2 C32B 1.39(5) . ?
C32 C33 1.52(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32B C33B 1.52(2) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 116.5(6) . . ?
N1 C2 C1 122.6(6) . . ?
C3 C2 C1 120.9(6) . . ?
C2 C3 N2 116.8(6) . . ?
C2 C3 C4 128.4(7) . . ?
N2 C3 C4 114.8(6) . . ?
C2 C3 Nd1 124.1(5) . 3_755 ?
N2 C3 Nd1 62.0(3) . 3_755 ?
C4 C3 Nd1 80.0(4) . 3_755 ?
C5 C4 C3 120.3(7) . . ?
C5 C4 Nd1 81.7(4) . 3_755 ?
C3 C4 Nd1 70.7(4) . 3_755 ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
Nd1 C4 H4 118.5 3_755 . ?
C4 C5 C6 121.2(7) . . ?
C4 C5 Nd1 71.4(4) . 3_755 ?
C6 C5 Nd1 82.1(4) . 3_755 ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
Nd1 C5 H5 117.8 3_755 . ?
C5 C6 C7 118.4(7) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 128.6(7) . . ?
C8 C7 N2 115.7(6) . . ?
C6 C7 N2 115.5(7) . . ?
C7 C8 N3 118.1(6) . . ?
C7 C8 C9 123.2(7) . . ?
N3 C8 C9 118.7(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.6(7) . . ?
C15 C10 N1 118.7(7) . . ?
C11 C10 N1 122.6(7) . . ?
C12 C11 C10 119.4(7) . . ?
C12 C11 C16 119.6(7) . . ?
C10 C11 C16 121.0(7) . . ?
C13 C12 C11 122.1(8) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 117.9(8) . . ?
C12 C13 C17 120.1(8) . . ?
C14 C13 C17 121.9(8) . . ?
C13 C14 C15 121.8(8) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C10 120.2(7) . . ?
C14 C15 C18 120.6(7) . . ?
C10 C15 C18 119.2(7) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 N3 120.8(6) . . ?
C24 C19 C20 119.3(7) . . ?
N3 C19 C20 119.9(6) . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 C25 120.5(7) . . ?
C19 C20 C25 120.1(7) . . ?
C22 C21 C20 121.9(7) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C23 C22 C21 118.2(7) . . ?
C23 C22 C26 120.5(7) . . ?
C21 C22 C26 121.4(7) . . ?
C22 C23 C24 122.1(7) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C23 119.2(7) . . ?
C19 C24 C27 122.7(7) . . ?
C23 C24 C27 118.1(7) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 106.5(7) . . ?
O1 C28 H28A 110.4 . . ?
C29 C28 H28A 110.4 . . ?
O1 C28 H28B 110.4 . . ?
C29 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C28 C29 C30 103.0(8) . . ?
C28 C29 H29A 111.2 . . ?
C30 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
C30 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C31 C30 C29 102.3(8) . . ?
C31 C30 H30A 111.3 . . ?
C29 C30 H30A 111.3 . . ?
C31 C30 H30B 111.3 . . ?
C29 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
O1 C31 C30 105.1(7) . . ?
O1 C31 H31A 110.7 . . ?
C30 C31 H31A 110.7 . . ?
O1 C31 H31B 110.7 . . ?
C30 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C2 N1 C10 117.5(6) . . ?
C2 N1 Nd1 118.0(4) . . ?
C10 N1 Nd1 124.5(4) . . ?
C3 N2 C7 115.8(5) . . ?
C3 N2 Nd1 119.3(4) . . ?
C7 N2 Nd1 119.6(4) . . ?
C3 N2 Nd1 87.1(4) . 3_755 ?
C7 N2 Nd1 101.9(4) . 3_755 ?
Nd1 N2 Nd1 103.5(2) . 3_755 ?
C8 N3 C19 118.3(6) . . ?
C8 N3 Nd1 117.0(5) . . ?
C19 N3 Nd1 124.3(4) . . ?
N2 Nd1 N3 67.21(19) . . ?
N2 Nd1 N1 67.12(19) . . ?
N3 Nd1 N1 111.35(19) . . ?
N2 Nd1 N2 76.5(2) . 3_755 ?
N3 Nd1 N2 115.58(19) . 3_755 ?
N1 Nd1 N2 99.91(19) . 3_755 ?
N2 Nd1 O1 145.51(18) . . ?
N3 Nd1 O1 98.64(18) . . ?
N1 Nd1 O1 91.72(17) . . ?
N2 Nd1 O1 136.04(17) 3_755 . ?
N2 Nd1 C3 92.53(19) . 3_755 ?
N3 Nd1 C3 99.4(2) . 3_755 ?
N1 Nd1 C3 130.68(19) . 3_755 ?
N2 Nd1 C3 30.82(18) 3_755 3_755 ?
O1 Nd1 C3 121.41(17) . 3_755 ?
N2 Nd1 C4 121.8(2) . 3_755 ?
N3 Nd1 C4 107.7(2) . 3_755 ?
N1 Nd1 C4 139.6(2) . 3_755 ?
N2 Nd1 C4 52.79(18) 3_755 3_755 ?
O1 Nd1 C4 92.15(18) . 3_755 ?
C3 Nd1 C4 29.30(18) 3_755 3_755 ?
N2 Nd1 C5 135.7(2) . 3_755 ?
N3 Nd1 C5 131.8(2) . 3_755 ?
N1 Nd1 C5 116.7(2) . 3_755 ?
N2 Nd1 C5 59.24(19) 3_755 3_755 ?
O1 Nd1 C5 77.60(19) . 3_755 ?
C3 Nd1 C5 49.7(2) 3_755 3_755 ?
C4 Nd1 C5 26.9(2) 3_755 3_755 ?
N2 Nd1 Nd1 39.31(13) . 3_755 ?
N3 Nd1 Nd1 92.33(13) . 3_755 ?
N1 Nd1 Nd1 82.56(13) . 3_755 ?
N2 Nd1 Nd1 37.18(12) 3_755 3_755 ?
O1 Nd1 Nd1 168.89(12) . 3_755 ?
C3 Nd1 Nd1 57.85(13) 3_755 3_755 ?
C4 Nd1 Nd1 86.18(14) 3_755 3_755 ?
C5 Nd1 Nd1 96.42(15) 3_755 3_755 ?
C28 O1 C31 109.8(6) . . ?
C28 O1 Nd1 123.9(5) . . ?
C31 O1 Nd1 121.5(4) . . ?
C32 O2 C32B 119(6) . . ?
O2 C32 C33 110(4) . . ?
O2 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
O2 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C32B C33B 110(4) . . ?
O2 C32B H32C 109.7 . . ?
C33B C32B H32C 109.7 . . ?
O2 C32B H32D 109.7 . . ?
C33B C32B H32D 109.7 . . ?
H32C C32B H32D 108.2 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?

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
N1 C2 C3 N2 -0.2(9) . . . . ?
C1 C2 C3 N2 176.3(6) . . . . ?
N1 C2 C3 C4 178.4(6) . . . . ?
C1 C2 C3 C4 -5.1(11) . . . . ?
N1 C2 C3 Nd1 72.8(8) . . . 3_755 ?
C1 C2 C3 Nd1 -110.6(7) . . . 3_755 ?
C2 C3 C4 C5 166.5(7) . . . . ?
N2 C3 C4 C5 -14.9(10) . . . . ?
Nd1 C3 C4 C5 -67.6(6) 3_755 . . . ?
C2 C3 C4 Nd1 -125.9(8) . . . 3_755 ?
N2 C3 C4 Nd1 52.7(5) . . . 3_755 ?
C3 C4 C5 C6 -6.1(11) . . . . ?
Nd1 C4 C5 C6 -68.0(7) 3_755 . . . ?
C3 C4 C5 Nd1 61.9(6) . . . 3_755 ?
C4 C5 C6 C7 2.4(11) . . . . ?
Nd1 C5 C6 C7 -60.1(6) 3_755 . . . ?
C5 C6 C7 C8 -163.7(8) . . . . ?
C5 C6 C7 N2 22.0(10) . . . . ?
C6 C7 C8 N3 -174.3(7) . . . . ?
N2 C7 C8 N3 0.0(10) . . . . ?
C6 C7 C8 C9 6.3(12) . . . . ?
N2 C7 C8 C9 -179.4(6) . . . . ?
C15 C10 C11 C12 0.1(11) . . . . ?
N1 C10 C11 C12 175.9(7) . . . . ?
C15 C10 C11 C16 -179.0(7) . . . . ?
N1 C10 C11 C16 -3.2(11) . . . . ?
C10 C11 C12 C13 -0.2(12) . . . . ?
C16 C11 C12 C13 178.9(7) . . . . ?
C11 C12 C13 C14 -0.3(12) . . . . ?
C11 C12 C13 C17 179.6(7) . . . . ?
C12 C13 C14 C15 0.8(12) . . . . ?
C17 C13 C14 C15 -179.0(7) . . . . ?
C13 C14 C15 C10 -0.9(12) . . . . ?
C13 C14 C15 C18 179.1(7) . . . . ?
C11 C10 C15 C14 0.5(11) . . . . ?
N1 C10 C15 C14 -175.6(7) . . . . ?
C11 C10 C15 C18 -179.5(7) . . . . ?
N1 C10 C15 C18 4.4(10) . . . . ?
C24 C19 C20 C21 -0.3(11) . . . . ?
N3 C19 C20 C21 -176.2(7) . . . . ?
C24 C19 C20 C25 -178.1(7) . . . . ?
N3 C19 C20 C25 6.1(10) . . . . ?
C19 C20 C21 C22 0.5(12) . . . . ?
C25 C20 C21 C22 178.2(7) . . . . ?
C20 C21 C22 C23 -0.8(12) . . . . ?
C20 C21 C22 C26 -179.8(8) . . . . ?
C21 C22 C23 C24 1.1(13) . . . . ?
C26 C22 C23 C24 -180.0(8) . . . . ?
N3 C19 C24 C23 176.4(7) . . . . ?
C20 C19 C24 C23 0.5(11) . . . . ?
N3 C19 C24 C27 -5.1(11) . . . . ?
C20 C19 C24 C27 179.1(7) . . . . ?
C22 C23 C24 C19 -1.0(12) . . . . ?
C22 C23 C24 C27 -179.6(8) . . . . ?
O1 C28 C29 C30 32.1(11) . . . . ?
C28 C29 C30 C31 -36.3(11) . . . . ?
C29 C30 C31 O1 26.9(10) . . . . ?
C3 C2 N1 C10 168.6(6) . . . . ?
C1 C2 N1 C10 -7.8(10) . . . . ?
C3 C2 N1 Nd1 -11.4(8) . . . . ?
C1 C2 N1 Nd1 172.2(5) . . . . ?
C15 C10 N1 C2 -101.0(8) . . . . ?
C11 C10 N1 C2 83.1(8) . . . . ?
C15 C10 N1 Nd1 79.0(7) . . . . ?
C11 C10 N1 Nd1 -96.9(7) . . . . ?
C2 C3 N2 C7 -141.9(6) . . . . ?
C4 C3 N2 C7 39.3(8) . . . . ?
Nd1 C3 N2 C7 101.9(5) 3_755 . . . ?
C2 C3 N2 Nd1 12.3(8) . . . . ?
C4 C3 N2 Nd1 -166.4(4) . . . . ?
Nd1 C3 N2 Nd1 -103.9(3) 3_755 . . . ?
C2 C3 N2 Nd1 116.2(6) . . . 3_755 ?
C4 C3 N2 Nd1 -62.5(5) . . . 3_755 ?
C8 C7 N2 C3 141.6(6) . . . . ?
C6 C7 N2 C3 -43.4(9) . . . . ?
C8 C7 N2 Nd1 -12.6(8) . . . . ?
C6 C7 N2 Nd1 162.5(5) . . . . ?
C8 C7 N2 Nd1 -125.8(6) . . . 3_755 ?
C6 C7 N2 Nd1 49.3(7) . . . 3_755 ?
C7 C8 N3 C19 -161.1(7) . . . . ?
C9 C8 N3 C19 18.3(9) . . . . ?
C7 C8 N3 Nd1 11.9(8) . . . . ?
C9 C8 N3 Nd1 -168.7(5) . . . . ?
C24 C19 N3 C8 70.2(9) . . . . ?
C20 C19 N3 C8 -114.0(7) . . . . ?
C24 C19 N3 Nd1 -102.2(7) . . . . ?
C20 C19 N3 Nd1 73.7(8) . . . . ?
C29 C28 O1 C31 -15.7(11) . . . . ?
C29 C28 O1 Nd1 139.8(7) . . . . ?
C30 C31 O1 C28 -8.1(10) . . . . ?
C30 C31 O1 Nd1 -164.3(5) . . . . ?
C32B O2 C32 C33 -176(4) . . . . ?
C32 O2 C32B C33B 170(4) . . . . ?

_refine_diff_density_max         1.206
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.145


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ssg0324NdI3thf_0m
_database_code_depnum_ccdc_archive 'CCDC 1906417'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller' 'Purdue University'
_audit_update_record             
;
2019-03-28 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H39 I3 N3 Nd O'
_chemical_formula_weight         994.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8314(7)
_cell_length_b                   16.2124(8)
_cell_length_c                   20.5519(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.4083(18)
_cell_angle_gamma                90
_cell_volume                     3510.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5634
_cell_measurement_theta_min      2.3054
_cell_measurement_theta_max      25.8223

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   0.5889
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.42
_exptl_absorpt_coefficient_mu    4.143
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0581
_exptl_absorpt_correction_T_max  0.1003
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            91004
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         30.860
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11017
_reflns_number_gt                8292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Disorder was introduced by the ligand causing shift in the Metal, THF, 
and Iodines. the Ligand backbone, Iodines, THF and metal center was modeled 
to have partial disorder. SADI command was used to keep the ligand and metal
bond distance the same. The flat command was used to keep the ligand 
backbone in plane. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+10.2951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   DIFMAPS
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11017
_refine_ls_number_parameters     479
_refine_ls_number_restraints     523
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3495(3) 0.76051(19) 0.18130(17) 0.0464(7) Uani 1 1 d . . . . .
Nd1 Nd 0.46974(5) 0.88672(3) 0.21830(3) 0.02954(8) Uani 0.931(2) 1 d D . P A 1
I1 I 0.28725(4) 0.91169(5) 0.30959(2) 0.04550(13) Uani 0.931(2) 1 d D . P A 1
I2 I 0.63126(6) 0.75417(3) 0.30702(3) 0.04969(13) Uani 0.931(2) 1 d D . P A 1
I3 I 0.63711(3) 0.87885(5) 0.11550(2) 0.04901(14) Uani 0.931(2) 1 d D . P A 1
N1 N 0.4546(3) 1.0409(2) 0.18491(17) 0.0350(8) Uani 0.931(2) 1 d D U P A 1
N2 N 0.2859(4) 0.9314(3) 0.1119(2) 0.0342(7) Uani 0.931(2) 1 d D U P A 1
N3 N 0.6307(3) 0.9929(2) 0.29722(16) 0.0355(7) Uani 0.931(2) 1 d D U P A 1
C1 C 0.1896(5) 1.0366(4) 0.0293(3) 0.0531(15) Uani 0.931(2) 1 d D U P A 1
H1A H 0.235143 1.055046 -0.004111 0.080 Uiso 0.931(2) 1 calc R U P A 1
H1B H 0.141973 1.082930 0.041932 0.080 Uiso 0.931(2) 1 calc R U P A 1
H1C H 0.130605 0.992270 0.010297 0.080 Uiso 0.931(2) 1 calc R U P A 1
C2 C 0.2827(4) 1.0053(3) 0.0898(2) 0.0386(10) Uani 0.931(2) 1 d D U P A 1
C3 C 0.3764(4) 1.0662(3) 0.1275(2) 0.0418(10) Uani 0.931(2) 1 d D U P A 1
C4 C 0.3780(6) 1.1469(4) 0.1042(3) 0.0641(15) Uani 0.931(2) 1 d D U P A 1
H4 H 0.323261 1.162611 0.062917 0.077 Uiso 0.931(2) 1 calc R U P A 1
C5 C 0.4595(6) 1.2038(4) 0.1415(3) 0.0729(17) Uani 0.931(2) 1 d D U P A 1
H5 H 0.462119 1.258850 0.126104 0.087 Uiso 0.931(2) 1 calc R U P A 1
C6 C 0.5369(5) 1.1795(3) 0.2011(3) 0.0582(14) Uani 0.931(2) 1 d D U P A 1
H6 H 0.592732 1.217753 0.228105 0.070 Uiso 0.931(2) 1 calc R U P A 1
C7 C 0.5324(4) 1.0980(3) 0.2215(2) 0.0394(9) Uani 0.931(2) 1 d D U P A 1
C8 C 0.6218(4) 1.0697(3) 0.2845(2) 0.0371(9) Uani 0.931(2) 1 d D U P A 1
C9 C 0.6973(6) 1.1346(4) 0.3276(3) 0.0506(11) Uani 0.931(2) 1 d D U P A 1
H9A H 0.760236 1.157484 0.305206 0.076 Uiso 0.931(2) 1 calc R U P A 1
H9B H 0.740699 1.110280 0.370468 0.076 Uiso 0.931(2) 1 calc R U P A 1
H9C H 0.640478 1.178617 0.335472 0.076 Uiso 0.931(2) 1 calc R U P A 1
Nd1B Nd 0.4818(8) 0.8986(5) 0.2112(4) 0.02954(8) Uani 0.069(2) 1 d D . P A 2
I1B I 0.3026(5) 0.9488(6) 0.3094(3) 0.04550(13) Uani 0.069(2) 1 d D . P A 2
I2B I 0.6563(8) 0.7689(5) 0.2944(4) 0.04969(13) Uani 0.069(2) 1 d D . P A 2
I3B I 0.6373(6) 0.9131(6) 0.1060(3) 0.04901(14) Uani 0.069(2) 1 d D . P A 2
N1B N 0.440(2) 1.046(2) 0.1944(12) 0.036(3) Uani 0.069(2) 1 d D U P A 2
N2B N 0.284(4) 0.933(3) 0.113(2) 0.0342(7) Uani 0.069(2) 1 d D U P A 2
N3B N 0.6307(3) 0.9929(2) 0.29722(16) 0.0355(7) Uani 0.069(2) 1 d D U P A 2
C1B C 0.160(4) 1.040(5) 0.045(2) 0.045(7) Uani 0.069(2) 1 d D U P A 2
H1BA H 0.161002 1.100529 0.043930 0.068 Uiso 0.069(2) 1 calc R U P A 2
H1BB H 0.172930 1.018287 0.002762 0.068 Uiso 0.069(2) 1 calc R U P A 2
H1BC H 0.078455 1.020985 0.052151 0.068 Uiso 0.069(2) 1 calc R U P A 2
C2B C 0.265(4) 1.010(3) 0.102(2) 0.040(3) Uani 0.069(2) 1 d D U P A 2
C3B C 0.347(3) 1.073(2) 0.1440(16) 0.045(3) Uani 0.069(2) 1 d D U P A 2
C4B C 0.331(4) 1.158(2) 0.134(2) 0.058(3) Uani 0.069(2) 1 d D U P A 2
H4B H 0.264488 1.176739 0.098251 0.070 Uiso 0.069(2) 1 calc R U P A 2
C5B C 0.409(5) 1.214(2) 0.173(2) 0.063(3) Uani 0.069(2) 1 d D U P A 2
H5B H 0.396070 1.271626 0.165347 0.076 Uiso 0.069(2) 1 calc R U P A 2
C6B C 0.504(4) 1.1863(19) 0.225(2) 0.056(3) Uani 0.069(2) 1 d D U P A 2
H6B H 0.559697 1.223347 0.253639 0.067 Uiso 0.069(2) 1 calc R U P A 2
C7B C 0.516(3) 1.1014(18) 0.2333(15) 0.042(3) Uani 0.069(2) 1 d D U P A 2
C8B C 0.619(3) 1.0704(11) 0.2898(14) 0.038(3) Uani 0.069(2) 1 d D U P A 2
C9B C 0.698(5) 1.135(3) 0.331(3) 0.0506(11) Uani 0.069(2) 1 d D U P A 2
H9BA H 0.668344 1.189816 0.314527 0.076 Uiso 0.069(2) 1 calc R U P A 2
H9BB H 0.691180 1.129732 0.377979 0.076 Uiso 0.069(2) 1 calc R U P A 2
H9BC H 0.787080 1.128259 0.329326 0.076 Uiso 0.069(2) 1 calc R U P A 2
C10 C 0.1854(3) 0.8760(3) 0.07868(19) 0.0336(8) Uani 1 1 d D . . . .
C11 C 0.2016(4) 0.8251(3) 0.0266(2) 0.0372(8) Uani 1 1 d . . . . .
C12 C 0.1051(4) 0.7688(3) -0.0004(2) 0.0439(10) Uani 1 1 d . . . . .
H12 H 0.115881 0.733070 -0.035250 0.053 Uiso 1 1 calc R U . . .
C13 C -0.0054(4) 0.7638(3) 0.0221(2) 0.0444(10) Uani 1 1 d . . . . .
C14 C -0.0201(4) 0.8177(3) 0.0710(2) 0.0430(10) Uani 1 1 d . . . . .
H14 H -0.096217 0.815210 0.086354 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0706(4) 0.8757(3) 0.0992(2) 0.0403(9) Uani 1 1 d . . . . .
C16 C 0.3145(4) 0.8331(4) -0.0041(2) 0.0513(12) Uani 1 1 d . . . . .
H16A H 0.317575 0.785485 -0.033080 0.077 Uiso 1 1 calc R U . . .
H16B H 0.392376 0.835017 0.031434 0.077 Uiso 1 1 calc R U . . .
H16C H 0.306916 0.883835 -0.030594 0.077 Uiso 1 1 calc R U . . .
C17 C -0.1086(5) 0.7024(3) -0.0083(3) 0.0608(14) Uani 1 1 d . . . . .
H17A H -0.127929 0.707134 -0.057201 0.091 Uiso 1 1 calc R U . . .
H17B H -0.185206 0.714160 0.007704 0.091 Uiso 1 1 calc R U . . .
H17C H -0.079271 0.646339 0.004791 0.091 Uiso 1 1 calc R U . . .
C18 C 0.0407(5) 0.9399(4) 0.1460(3) 0.0659(17) Uani 1 1 d . . . . .
H18A H 0.065389 0.994409 0.132743 0.099 Uiso 1 1 calc R U . . .
H18B H 0.087669 0.927759 0.191756 0.099 Uiso 1 1 calc R U . . .
H18C H -0.050625 0.939462 0.144006 0.099 Uiso 1 1 calc R U . . .
C19 C 0.7359(4) 0.9653(3) 0.35116(19) 0.0348(8) Uani 1 1 d D . . . .
C20 C 0.7160(4) 0.9505(3) 0.4146(2) 0.0366(8) Uani 1 1 d . . . . .
C21 C 0.8170(4) 0.9215(3) 0.4640(2) 0.0407(9) Uani 1 1 d . . . . .
H21 H 0.804378 0.911562 0.507548 0.049 Uiso 1 1 calc R U . . .
C22 C 0.9362(4) 0.9065(3) 0.4517(2) 0.0408(9) Uani 1 1 d . . . . .
C23 C 0.9532(4) 0.9248(3) 0.3892(2) 0.0461(11) Uani 1 1 d . . . . .
H23 H 1.034695 0.916871 0.380431 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8555(4) 0.9546(3) 0.3380(2) 0.0424(10) Uani 1 1 d . . . . .
C25 C 0.8799(5) 0.9741(6) 0.2708(3) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.826826 0.938649 0.236865 0.120 Uiso 1 1 calc R U . . .
H25B H 0.969529 0.964242 0.271730 0.120 Uiso 1 1 calc R U . . .
H25C H 0.859151 1.032020 0.259882 0.120 Uiso 1 1 calc R U . . .
C26 C 1.0445(5) 0.8741(3) 0.5063(3) 0.0550(13) Uani 1 1 d . . . . .
H26A H 1.033810 0.814703 0.511679 0.082 Uiso 1 1 calc R U . . .
H26B H 1.044383 0.902309 0.548440 0.082 Uiso 1 1 calc R U . . .
H26C H 1.125203 0.884487 0.493904 0.082 Uiso 1 1 calc R U . . .
C27 C 0.5919(4) 0.9675(4) 0.4321(2) 0.0504(11) Uani 1 1 d . . . . .
H27A H 0.560367 1.021707 0.414607 0.076 Uiso 1 1 calc R U . . .
H27B H 0.603604 0.967054 0.480828 0.076 Uiso 1 1 calc R U . . .
H27C H 0.530330 0.924962 0.412294 0.076 Uiso 1 1 calc R U . . .
C28A C 0.2492(6) 0.7242(3) 0.2079(3) 0.0646(13) Uani 0.738(10) 1 d D U P A 1
H28A H 0.174626 0.761313 0.200230 0.078 Uiso 0.738(10) 1 calc R U P A 1
H28B H 0.278970 0.714607 0.256599 0.078 Uiso 0.738(10) 1 calc R U P A 1
C29A C 0.2151(8) 0.6446(5) 0.1721(5) 0.0720(19) Uani 0.738(10) 1 d D U P A 1
H29A H 0.183978 0.604034 0.200571 0.086 Uiso 0.738(10) 1 calc R U P A 1
H29B H 0.149791 0.652542 0.130088 0.086 Uiso 0.738(10) 1 calc R U P A 1
C30A C 0.3368(9) 0.6186(5) 0.1586(5) 0.0674(18) Uani 0.738(10) 1 d D U P A 1
H30A H 0.323004 0.580600 0.119906 0.081 Uiso 0.738(10) 1 calc R U P A 1
H30B H 0.390043 0.590483 0.198093 0.081 Uiso 0.738(10) 1 calc R U P A 1
C31A C 0.3988(6) 0.6976(3) 0.1437(3) 0.0570(12) Uani 0.738(10) 1 d D U P A 1
H31A H 0.492388 0.693819 0.158515 0.068 Uiso 0.738(10) 1 calc R U P A 1
H31B H 0.375803 0.709938 0.095176 0.068 Uiso 0.738(10) 1 calc R U P A 1
C28B C 0.2492(6) 0.7242(3) 0.2079(3) 0.0646(13) Uani 0.262(10) 1 d D U P A 2
H28C H 0.168823 0.720551 0.173300 0.078 Uiso 0.262(10) 1 calc R U P A 2
H28D H 0.234555 0.756030 0.246536 0.078 Uiso 0.262(10) 1 calc R U P A 2
C29B C 0.300(2) 0.6428(11) 0.2282(12) 0.072(3) Uani 0.262(10) 1 d D U P A 2
H29C H 0.231220 0.601521 0.221625 0.087 Uiso 0.262(10) 1 calc R U P A 2
H29D H 0.345334 0.642975 0.275955 0.087 Uiso 0.262(10) 1 calc R U P A 2
C30B C 0.390(3) 0.6229(11) 0.1854(13) 0.072(3) Uani 0.262(10) 1 d D U P A 2
H30C H 0.358083 0.575113 0.156335 0.087 Uiso 0.262(10) 1 calc R U P A 2
H30D H 0.474284 0.608850 0.213617 0.087 Uiso 0.262(10) 1 calc R U P A 2
C31B C 0.3988(6) 0.6976(3) 0.1437(3) 0.0570(12) Uani 0.262(10) 1 d D U P A 2
H31C H 0.487649 0.709177 0.141693 0.068 Uiso 0.262(10) 1 calc R U P A 2
H31D H 0.345781 0.691898 0.097688 0.068 Uiso 0.262(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C28B 1.449(6) . ?
O1 C28A 1.449(6) . ?
O1 C31B 1.454(6) . ?
O1 C31A 1.454(6) . ?
O1 Nd1 2.450(3) . ?
O1 Nd1B 2.653(9) . ?
Nd1 N1 2.587(4) . ?
Nd1 N2 2.693(4) . ?
Nd1 N3 2.706(3) . ?
Nd1 I1 3.0514(6) . ?
Nd1 I2 3.0861(6) . ?
Nd1 I3 3.0890(6) . ?
N1 C3 1.347(5) . ?
N1 C7 1.356(6) . ?
N2 C2 1.279(6) . ?
N2 C10 1.454(5) . ?
N3 C8 1.272(6) . ?
N3 C19 1.463(5) . ?
C1 C2 1.498(6) . ?
C2 C3 1.497(6) . ?
C3 C4 1.395(7) . ?
C4 C5 1.380(8) . ?
C5 C6 1.373(8) . ?
C6 C7 1.390(7) . ?
C7 C8 1.496(6) . ?
C8 C9 1.492(6) . ?
Nd1B N1B 2.44(3) . ?
Nd1B N3B 2.596(10) . ?
Nd1B N2B 2.64(4) . ?
Nd1B I3B 3.041(8) . ?
Nd1B I2B 3.070(10) . ?
Nd1B I1B 3.212(9) . ?
N1B C3B 1.341(18) . ?
N1B C7B 1.351(18) . ?
N2B C2B 1.284(18) . ?
N2B C10 1.465(15) . ?
N3B C8B 1.270(18) . ?
N3B C19 1.463(5) . ?
C1B C2B 1.500(19) . ?
C2B C3B 1.493(18) . ?
C3B C4B 1.393(19) . ?
C4B C5B 1.38(2) . ?
C5B C6B 1.38(2) . ?
C6B C7B 1.390(18) . ?
C7B C8B 1.498(17) . ?
C8B C9B 1.492(18) . ?
C10 C11 1.394(6) . ?
C10 C15 1.402(6) . ?
C11 C12 1.402(6) . ?
C11 C16 1.505(6) . ?
C12 C13 1.382(6) . ?
C13 C14 1.367(7) . ?
C13 C17 1.519(7) . ?
C14 C15 1.386(6) . ?
C15 C18 1.504(7) . ?
C19 C20 1.391(6) . ?
C19 C24 1.394(6) . ?
C20 C21 1.391(6) . ?
C20 C27 1.495(6) . ?
C21 C22 1.392(6) . ?
C22 C23 1.373(7) . ?
C22 C26 1.516(6) . ?
C23 C24 1.393(6) . ?
C24 C25 1.499(7) . ?
C28A C29A 1.489(9) . ?
C29A C30A 1.470(11) . ?
C30A C31A 1.511(9) . ?
C28B C29B 1.454(16) . ?
C29B C30B 1.486(19) . ?
C30B C31B 1.501(17) . ?

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
C28B O1 C31B 108.4(4) . . ?
C28A O1 C31A 108.4(4) . . ?
C28A O1 Nd1 127.8(3) . . ?
C31A O1 Nd1 121.1(3) . . ?
C28B O1 Nd1B 131.9(3) . . ?
C31B O1 Nd1B 118.0(3) . . ?
O1 Nd1 N1 136.73(11) . . ?
O1 Nd1 N2 74.49(12) . . ?
N1 Nd1 N2 62.33(12) . . ?
O1 Nd1 N3 159.98(11) . . ?
N1 Nd1 N3 62.41(11) . . ?
N2 Nd1 N3 124.64(12) . . ?
O1 Nd1 I1 85.87(8) . . ?
N1 Nd1 I1 91.42(6) . . ?
N2 Nd1 I1 90.07(11) . . ?
N3 Nd1 I1 88.07(7) . . ?
O1 Nd1 I2 77.85(8) . . ?
N1 Nd1 I2 145.27(8) . . ?
N2 Nd1 I2 151.41(9) . . ?
N3 Nd1 I2 83.71(8) . . ?
I1 Nd1 I2 95.072(17) . . ?
O1 Nd1 I3 96.16(8) . . ?
N1 Nd1 I3 82.50(6) . . ?
N2 Nd1 I3 84.05(11) . . ?
N3 Nd1 I3 92.14(7) . . ?
I1 Nd1 I3 173.01(2) . . ?
I2 Nd1 I3 91.899(18) . . ?
C3 N1 C7 117.5(4) . . ?
C3 N1 Nd1 121.0(3) . . ?
C7 N1 Nd1 121.3(3) . . ?
C2 N2 C10 117.2(4) . . ?
C2 N2 Nd1 119.6(3) . . ?
C10 N2 Nd1 123.2(3) . . ?
C8 N3 C19 117.7(4) . . ?
C8 N3 Nd1 119.4(3) . . ?
C19 N3 Nd1 122.7(3) . . ?
N2 C2 C3 118.4(4) . . ?
N2 C2 C1 124.7(4) . . ?
C3 C2 C1 116.8(4) . . ?
N1 C3 C4 122.1(4) . . ?
N1 C3 C2 117.7(4) . . ?
C4 C3 C2 120.1(4) . . ?
C5 C4 C3 119.5(5) . . ?
C6 C5 C4 119.0(5) . . ?
C5 C6 C7 119.0(5) . . ?
N1 C7 C6 122.8(4) . . ?
N1 C7 C8 117.7(4) . . ?
C6 C7 C8 119.4(4) . . ?
N3 C8 C9 124.2(4) . . ?
N3 C8 C7 118.8(4) . . ?
C9 C8 C7 116.9(4) . . ?
N1B Nd1B N3B 65.5(6) . . ?
N1B Nd1B N2B 66.1(10) . . ?
N3B Nd1B N2B 131.5(9) . . ?
N1B Nd1B O1 136.1(7) . . ?
N3B Nd1B O1 150.6(3) . . ?
N2B Nd1B O1 72.6(8) . . ?
N1B Nd1B I3B 86.5(6) . . ?
N3B Nd1B I3B 94.6(3) . . ?
N2B Nd1B I3B 86.0(13) . . ?
O1 Nd1B I3B 105.0(3) . . ?
N1B Nd1B I2B 145.0(7) . . ?
N3B Nd1B I2B 79.6(3) . . ?
N2B Nd1B I2B 148.9(9) . . ?
O1 Nd1B I2B 77.3(3) . . ?
I3B Nd1B I2B 94.5(3) . . ?
N1B Nd1B I1B 73.9(6) . . ?
N3B Nd1B I1B 78.1(3) . . ?
N2B Nd1B I1B 85.5(14) . . ?
O1 Nd1B I1B 89.2(2) . . ?
I3B Nd1B I1B 160.3(4) . . ?
I2B Nd1B I1B 102.0(3) . . ?
C3B N1B C7B 119(2) . . ?
C3B N1B Nd1B 120.9(17) . . ?
C7B N1B Nd1B 120.2(16) . . ?
C2B N2B C10 117(3) . . ?
C2B N2B Nd1B 114.6(14) . . ?
C10 N2B Nd1B 128(3) . . ?
C8B N3B C19 115.6(14) . . ?
C8B N3B Nd1B 118.2(14) . . ?
C19 N3B Nd1B 126.0(3) . . ?
N2B C2B C3B 120(2) . . ?
N2B C2B C1B 121(2) . . ?
C3B C2B C1B 118(2) . . ?
N1B C3B C4B 119(2) . . ?
N1B C3B C2B 118(2) . . ?
C4B C3B C2B 123(2) . . ?
C5B C4B C3B 122(2) . . ?
C6B C5B C4B 119(2) . . ?
C5B C6B C7B 117(2) . . ?
N1B C7B C6B 124(2) . . ?
N1B C7B C8B 118.5(19) . . ?
C6B C7B C8B 117(2) . . ?
N3B C8B C9B 127(3) . . ?
N3B C8B C7B 117(2) . . ?
C9B C8B C7B 116(2) . . ?
C11 C10 C15 120.5(4) . . ?
C11 C10 N2 120.7(4) . . ?
C15 C10 N2 118.7(4) . . ?
C11 C10 N2B 123(2) . . ?
C15 C10 N2B 117(2) . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 C16 122.1(4) . . ?
C12 C11 C16 119.6(4) . . ?
C13 C12 C11 122.1(4) . . ?
C14 C13 C12 117.7(4) . . ?
C14 C13 C17 121.4(5) . . ?
C12 C13 C17 120.8(5) . . ?
C13 C14 C15 123.3(4) . . ?
C14 C15 C10 117.9(4) . . ?
C14 C15 C18 120.0(4) . . ?
C10 C15 C18 121.9(4) . . ?
C20 C19 C24 120.9(4) . . ?
C20 C19 N3B 120.0(3) . . ?
C24 C19 N3B 119.1(4) . . ?
C20 C19 N3 120.0(3) . . ?
C24 C19 N3 119.1(4) . . ?
C21 C20 C19 118.4(4) . . ?
C21 C20 C27 119.1(4) . . ?
C19 C20 C27 122.5(4) . . ?
C20 C21 C22 122.2(4) . . ?
C23 C22 C21 117.6(4) . . ?
C23 C22 C26 121.2(4) . . ?
C21 C22 C26 121.1(4) . . ?
C22 C23 C24 122.6(4) . . ?
C23 C24 C19 118.3(4) . . ?
C23 C24 C25 120.2(4) . . ?
C19 C24 C25 121.5(4) . . ?
O1 C28A C29A 106.7(5) . . ?
C30A C29A C28A 102.2(6) . . ?
C29A C30A C31A 104.8(6) . . ?
O1 C31A C30A 104.5(5) . . ?
O1 C28B C29B 102.0(9) . . ?
C28B C29B C30B 106.6(14) . . ?
C29B C30B C31B 107.5(13) . . ?
O1 C31B C30B 100.4(9) . . ?

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_sap383_sq
_database_code_depnum_ccdc_archive 'CCDC 1897069'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        PDINdI(THF)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H47 I N3 Nd O2'
_chemical_formula_weight         812.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.8201(8)
_cell_length_b                   22.84050(17)
_cell_length_c                   18.48220(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.758(6)
_cell_angle_gamma                90
_cell_volume                     3697.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47250
_cell_measurement_theta_min      5.848
_cell_measurement_theta_max      71.900

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    17.504
_shelx_estimated_absorpt_T_min   0.097
_shelx_estimated_absorpt_T_max   0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_T_max  0.273
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46988
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.1594
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         5.848
_diffrn_reflns_theta_max         70.064
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             6632
_reflns_number_gt                4597
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev794 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two THF molecules and the iodine atom were refined as disordered, with 
the iodine atom and one of the THF molecules sharing a common occupancy ratio. 
The four THF moieties were restrained to have similar geometries, and Uij 
components of ADPs were restrained to be similar for atoms closer than 1.7 
Angstrom. One of the oxygen atoms was omitted from the disorder. The occupancy 
ratios refined to 0.67(2) to 0.33(2) for the first THF, and to 0.693(15) to 
0.307(15) for teh second THF and the iodine. 

The structure contains two independent solvent accessible voids of 144 
Ang3 each. No substantial electron density peaks were found in the solvent 
accessible voids (less than two electrons per cubic Angstrom) and the 
residual electron density peaks are not arranged in an interpretable 
pattern. The hkl file was instead corrected using reverse Fourier 
transform methods using the SQUEEZE routine (P. van der Sluis & A.L. Spek 
(1990). Acta Cryst. A46, 194-201) as implemented in the program Platon. 
The resultant files were used in the further
refinement. (The FAB file with details of the Squeeze results is appended 
to this cif file). The Squeeze procedure corrected for 60 electrons within 
the solvent accessible voids.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1406P)²+40.3641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00050(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6632
_refine_ls_number_parameters     480
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0996
_refine_ls_wR_factor_ref         0.2971
_refine_ls_wR_factor_gt          0.2616
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0151(18) 0.3353(5) 0.8706(8) 0.060(3) Uani 1 1 d . . . . .
H1A H -0.0624 0.3582 0.8291 0.090 Uiso 1 1 calc R U . . .
H1B H 0.0853 0.3518 0.8877 0.090 Uiso 1 1 calc R U . . .
H1C H -0.0801 0.3365 0.9101 0.090 Uiso 1 1 calc R U . . .
C2 C 0.0031(15) 0.2734(5) 0.8475(7) 0.052(3) Uani 1 1 d . . . . .
C3 C 0.0036(14) 0.2246(5) 0.8932(7) 0.047(3) Uani 1 1 d . . . . .
C4 C -0.0300(17) 0.2271(6) 0.9635(7) 0.060(3) Uani 1 1 d . . . . .
H4 H -0.0544 0.2635 0.9841 0.072 Uiso 1 1 calc R U . . .
C5 C -0.0283(19) 0.1760(7) 1.0048(8) 0.066(4) Uani 1 1 d . . . . .
H5 H -0.0503 0.1779 1.0538 0.079 Uiso 1 1 calc R U . . .
C6 C 0.0044(19) 0.1236(6) 0.9759(7) 0.065(4) Uani 1 1 d . . . . .
H6 H 0.0104 0.0894 1.0054 0.078 Uiso 1 1 calc R U . . .
C7 C 0.0288(16) 0.1198(5) 0.9035(6) 0.052(3) Uani 1 1 d . . . . .
C8 C 0.0491(16) 0.0672(6) 0.8661(7) 0.056(3) Uani 1 1 d . . . . .
C9 C 0.056(2) 0.0090(6) 0.9025(9) 0.083(5) Uani 1 1 d . . . . .
H9A H -0.0443 -0.0098 0.8943 0.124 Uiso 1 1 calc R U . . .
H9B H 0.0853 0.0141 0.9550 0.124 Uiso 1 1 calc R U . . .
H9C H 0.1318 -0.0156 0.8823 0.124 Uiso 1 1 calc R U . . .
C10 C 0.0087(15) 0.3085(5) 0.7241(7) 0.052(3) Uani 1 1 d . . . . .
C11 C -0.1336(18) 0.3261(6) 0.6957(8) 0.059(3) Uani 1 1 d . . . . .
C12 C -0.1534(19) 0.3698(6) 0.6417(8) 0.069(4) Uani 1 1 d . . . . .
H12 H -0.2531 0.3820 0.6225 0.082 Uiso 1 1 calc R U . . .
C13 C -0.027(2) 0.3947(6) 0.6170(8) 0.067(4) Uani 1 1 d . . . . .
C14 C 0.119(2) 0.3764(5) 0.6449(8) 0.069(4) Uani 1 1 d . . . . .
H14 H 0.2058 0.3936 0.6272 0.082 Uiso 1 1 calc R U . . .
C15 C 0.1398(17) 0.3333(5) 0.6982(8) 0.056(3) Uani 1 1 d . . . . .
C16 C -0.2785(19) 0.2995(9) 0.7197(10) 0.089(6) Uani 1 1 d . . . . .
H16A H -0.3671 0.3118 0.6862 0.134 Uiso 1 1 calc R U . . .
H16B H -0.2907 0.3128 0.7691 0.134 Uiso 1 1 calc R U . . .
H16C H -0.2708 0.2567 0.7193 0.134 Uiso 1 1 calc R U . . .
C17 C -0.047(2) 0.4426(7) 0.5593(8) 0.088(5) Uani 1 1 d . . . . .
H17A H 0.0507 0.4492 0.5401 0.132 Uiso 1 1 calc R U . . .
H17B H -0.0798 0.4788 0.5811 0.132 Uiso 1 1 calc R U . . .
H17C H -0.1239 0.4305 0.5196 0.132 Uiso 1 1 calc R U . . .
C18 C 0.298(2) 0.3146(7) 0.7294(11) 0.079(5) Uani 1 1 d . . . . .
H18A H 0.3195 0.2756 0.7111 0.118 Uiso 1 1 calc R U . . .
H18B H 0.3041 0.3135 0.7827 0.118 Uiso 1 1 calc R U . . .
H18C H 0.3728 0.3426 0.7148 0.118 Uiso 1 1 calc R U . . .
C19 C 0.0405(16) 0.0205(5) 0.7501(7) 0.051(3) Uani 1 1 d . . . . .
C20 C -0.1055(17) -0.0050(6) 0.7318(8) 0.064(4) Uani 1 1 d . . . . .
C21 C -0.1253(19) -0.0507(7) 0.6876(9) 0.070(4) Uani 1 1 d . . . . .
H21 H -0.2254 -0.0657 0.6754 0.084 Uiso 1 1 calc R U . . .
C22 C -0.0049(19) -0.0773(7) 0.6584(8) 0.069(4) Uani 1 1 d . . . . .
C23 C 0.1348(19) -0.0530(7) 0.6751(8) 0.067(4) Uani 1 1 d . . . . .
H23 H 0.2181 -0.0684 0.6529 0.081 Uiso 1 1 calc R U . . .
C24 C 0.1614(17) -0.0065(7) 0.7231(8) 0.066(4) Uani 1 1 d . . . . .
C25 C -0.245(2) 0.0236(7) 0.7636(10) 0.083(5) Uani 1 1 d . . . . .
H25A H -0.2250 0.0654 0.7723 0.125 Uiso 1 1 calc R U . . .
H25B H -0.2602 0.0044 0.8096 0.125 Uiso 1 1 calc R U . . .
H25C H -0.3369 0.0189 0.7288 0.125 Uiso 1 1 calc R U . . .
C26 C -0.029(2) -0.1301(8) 0.6079(10) 0.096(6) Uani 1 1 d . . . . .
H26A H -0.0778 -0.1173 0.5600 0.144 Uiso 1 1 calc R U . . .
H26B H -0.0956 -0.1585 0.6285 0.144 Uiso 1 1 calc R U . . .
H26C H 0.0692 -0.1483 0.6026 0.144 Uiso 1 1 calc R U . . .
C27 C 0.325(2) 0.0121(9) 0.7436(9) 0.090(6) Uani 1 1 d . . . . .
H27A H 0.3923 -0.0217 0.7403 0.135 Uiso 1 1 calc R U . . .
H27B H 0.3372 0.0272 0.7935 0.135 Uiso 1 1 calc R U . . .
H27C H 0.3510 0.0428 0.7102 0.135 Uiso 1 1 calc R U . . .
O1 O 0.3741(10) 0.1709(4) 0.8239(6) 0.067(2) Uani 0.67(2) 1 d D U P A 1
C28 C 0.376(2) 0.1744(13) 0.9050(10) 0.075(3) Uani 0.67(2) 1 d D U P A 1
H28A H 0.3360 0.1377 0.9242 0.090 Uiso 0.67(2) 1 calc R U P A 1
H28B H 0.3125 0.2075 0.9184 0.090 Uiso 0.67(2) 1 calc R U P A 1
C29 C 0.544(2) 0.1836(13) 0.9353(12) 0.080(3) Uani 0.67(2) 1 d D U P A 1
H29A H 0.5770 0.2248 0.9315 0.096 Uiso 0.67(2) 1 calc R U P A 1
H29B H 0.5670 0.1698 0.9861 0.096 Uiso 0.67(2) 1 calc R U P A 1
C30 C 0.609(2) 0.1453(12) 0.8832(13) 0.077(3) Uani 0.67(2) 1 d D U P A 1
H30A H 0.7190 0.1544 0.8825 0.092 Uiso 0.67(2) 1 calc R U P A 1
H30B H 0.6003 0.1038 0.8977 0.092 Uiso 0.67(2) 1 calc R U P A 1
C31 C 0.529(2) 0.1546(12) 0.8137(12) 0.071(3) Uani 0.67(2) 1 d D U P A 1
H31A H 0.5291 0.1184 0.7842 0.085 Uiso 0.67(2) 1 calc R U P A 1
H31B H 0.5782 0.1862 0.7881 0.085 Uiso 0.67(2) 1 calc R U P A 1
O1B O 0.3741(10) 0.1709(4) 0.8239(6) 0.067(2) Uani 0.33(2) 1 d D U P A 2
C28B C 0.398(3) 0.199(2) 0.8976(17) 0.071(3) Uani 0.33(2) 1 d D U P A 2
H28C H 0.3523 0.1743 0.9336 0.086 Uiso 0.33(2) 1 calc R U P A 2
H28D H 0.3498 0.2379 0.8963 0.086 Uiso 0.33(2) 1 calc R U P A 2
C29B C 0.571(4) 0.204(3) 0.919(2) 0.078(4) Uani 0.33(2) 1 d D U P A 2
H29C H 0.6021 0.2453 0.9273 0.093 Uiso 0.33(2) 1 calc R U P A 2
H29D H 0.6055 0.1806 0.9626 0.093 Uiso 0.33(2) 1 calc R U P A 2
C30B C 0.628(3) 0.180(2) 0.854(2) 0.077(4) Uani 0.33(2) 1 d D U P A 2
H30C H 0.7154 0.2044 0.8418 0.092 Uiso 0.33(2) 1 calc R U P A 2
H30D H 0.6663 0.1400 0.8640 0.092 Uiso 0.33(2) 1 calc R U P A 2
C31B C 0.515(3) 0.179(2) 0.7936(18) 0.071(3) Uani 0.33(2) 1 d D U P A 2
H31C H 0.5337 0.1469 0.7602 0.085 Uiso 0.33(2) 1 calc R U P A 2
H31D H 0.5141 0.2167 0.7664 0.085 Uiso 0.33(2) 1 calc R U P A 2
O2 O -0.053(2) 0.1685(8) 0.6395(8) 0.090(4) Uani 0.693(15) 1 d D U P A 1
C32 C -0.194(3) 0.1326(13) 0.6297(11) 0.094(4) Uani 0.693(15) 1 d D U P A 1
H32A H -0.2691 0.1472 0.6614 0.113 Uiso 0.693(15) 1 calc R U P A 1
H32B H -0.1706 0.0912 0.6423 0.113 Uiso 0.693(15) 1 calc R U P A 1
C33 C -0.258(4) 0.1381(12) 0.5494(12) 0.096(4) Uani 0.693(15) 1 d D U P A 1
H33A H -0.2186 0.1073 0.5191 0.115 Uiso 0.693(15) 1 calc R U P A 1
H33B H -0.3713 0.1377 0.5426 0.115 Uiso 0.693(15) 1 calc R U P A 1
C34 C -0.197(4) 0.1962(13) 0.5347(13) 0.095(4) Uani 0.693(15) 1 d D U P A 1
H34A H -0.1847 0.1996 0.4823 0.114 Uiso 0.693(15) 1 calc R U P A 1
H34B H -0.2690 0.2269 0.5467 0.114 Uiso 0.693(15) 1 calc R U P A 1
C35 C -0.055(3) 0.2049(11) 0.5761(11) 0.090(4) Uani 0.693(15) 1 d D U P A 1
H35A H -0.0428 0.2466 0.5904 0.109 Uiso 0.693(15) 1 calc R U P A 1
H35B H 0.0285 0.1939 0.5476 0.109 Uiso 0.693(15) 1 calc R U P A 1
O2B O -0.110(6) 0.1571(19) 0.652(2) 0.092(4) Uani 0.307(15) 1 d D U P A 2
C32B C -0.163(8) 0.1023(18) 0.614(3) 0.093(4) Uani 0.307(15) 1 d D U P A 2
H32C H -0.2347 0.0815 0.6427 0.111 Uiso 0.307(15) 1 calc R U P A 2
H32D H -0.0758 0.0762 0.6089 0.111 Uiso 0.307(15) 1 calc R U P A 2
C33B C -0.244(9) 0.118(2) 0.539(2) 0.095(4) Uani 0.307(15) 1 d D U P A 2
H33C H -0.1923 0.1009 0.4995 0.114 Uiso 0.307(15) 1 calc R U P A 2
H33D H -0.3525 0.1058 0.5335 0.114 Uiso 0.307(15) 1 calc R U P A 2
C34B C -0.230(9) 0.182(2) 0.541(2) 0.094(4) Uani 0.307(15) 1 d D U P A 2
H34C H -0.1506 0.1941 0.5100 0.113 Uiso 0.307(15) 1 calc R U P A 2
H34D H -0.3277 0.1998 0.5202 0.113 Uiso 0.307(15) 1 calc R U P A 2
C35B C -0.190(7) 0.2035(18) 0.612(2) 0.094(4) Uani 0.307(15) 1 d D U P A 2
H35C H -0.2828 0.2142 0.6341 0.112 Uiso 0.307(15) 1 calc R U P A 2
H35D H -0.1244 0.2386 0.6108 0.112 Uiso 0.307(15) 1 calc R U P A 2
N1 N 0.0274(12) 0.2616(4) 0.7767(5) 0.052(3) Uani 1 1 d . . . . .
N2 N 0.0355(12) 0.1707(4) 0.8601(5) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.0628(12) 0.0720(4) 0.7938(5) 0.050(2) Uani 1 1 d . . . . .
I1 I 0.3520(8) 0.16232(11) 0.6197(2) 0.0752(11) Uani 0.693(15) 1 d . . P A .
I1B I 0.2709(19) 0.1653(3) 0.6035(4) 0.077(2) Uani 0.307(15) 1 d . . P A .
Nd1 Nd 0.12505(9) 0.16492(3) 0.74652(4) 0.0520(3) Uani 1 1 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
C1 C2 1.490(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.376(15) . ?
C2 C3 1.397(17) . ?
C3 C4 1.368(17) . ?
C3 N2 1.417(14) . ?
C4 C5 1.394(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.36(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(18) . ?
C7 N2 1.418(14) . ?
C8 N3 1.360(15) . ?
C8 C9 1.489(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.363(19) . ?
C10 C15 1.421(19) . ?
C10 N1 1.441(15) . ?
C11 C12 1.408(18) . ?
C11 C16 1.53(2) . ?
C12 C13 1.38(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(2) . ?
C13 C17 1.523(19) . ?
C14 C15 1.389(18) . ?
C14 H14 0.9500 . ?
C15 C18 1.51(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.38(2) . ?
C19 C20 1.42(2) . ?
C19 N3 1.427(15) . ?
C20 C21 1.324(19) . ?
C20 C25 1.57(2) . ?
C21 C22 1.39(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.35(2) . ?
C22 C26 1.53(2) . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 C27 1.51(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1 C31 1.451(18) . ?
O1 C28 1.50(2) . ?
O1 Nd1 2.480(10) . ?
C28 C29 1.54(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.47(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.41(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O1B C31B 1.44(2) . ?
O1B C28B 1.50(2) . ?
O1B Nd1 2.480(10) . ?
C28B C29B 1.53(2) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.46(3) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.40(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
O2 C35 1.435(18) . ?
O2 C32 1.48(2) . ?
O2 Nd1 2.379(16) . ?
C32 C33 1.53(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.47(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.40(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O2B C35B 1.43(2) . ?
O2B C32B 1.48(2) . ?
O2B Nd1 2.56(4) . ?
C32B C33B 1.52(2) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.47(3) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.40(3) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
N1 Nd1 2.459(10) . ?
N2 Nd1 2.332(9) . ?
N3 Nd1 2.384(9) . ?
I1 I1B 0.745(10) . ?
I1 Nd1 3.257(3) . ?
I1B Nd1 3.073(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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 115.4(11) . . ?
N1 C2 C1 119.4(11) . . ?
C3 C2 C1 125.1(12) . . ?
C4 C3 C2 123.8(11) . . ?
C4 C3 N2 121.4(11) . . ?
C2 C3 N2 114.7(10) . . ?
C3 C4 C5 119.8(12) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.8(12) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.1(12) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 124.9(11) . . ?
C6 C7 N2 121.2(11) . . ?
C8 C7 N2 113.9(10) . . ?
N3 C8 C7 116.5(11) . . ?
N3 C8 C9 120.8(12) . . ?
C7 C8 C9 122.7(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.1(12) . . ?
C11 C10 N1 120.4(12) . . ?
C15 C10 N1 119.4(11) . . ?
C10 C11 C12 120.9(14) . . ?
C10 C11 C16 122.3(12) . . ?
C12 C11 C16 116.8(14) . . ?
C13 C12 C11 119.5(15) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.1(13) . . ?
C12 C13 C17 120.1(15) . . ?
C14 C13 C17 119.8(15) . . ?
C15 C14 C13 120.8(14) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 118.6(13) . . ?
C14 C15 C18 120.7(14) . . ?
C10 C15 C18 120.7(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 116.8(12) . . ?
C24 C19 N3 120.9(12) . . ?
C20 C19 N3 122.3(11) . . ?
C21 C20 C19 121.4(13) . . ?
C21 C20 C25 120.5(15) . . ?
C19 C20 C25 118.1(13) . . ?
C20 C21 C22 122.3(15) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 116.8(14) . . ?
C23 C22 C26 121.6(15) . . ?
C21 C22 C26 121.6(15) . . ?
C22 C23 C24 122.7(14) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C19 C24 C23 119.8(14) . . ?
C19 C24 C27 122.8(15) . . ?
C23 C24 C27 117.5(15) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 O1 C28 104.2(12) . . ?
C31 O1 Nd1 134.1(10) . . ?
C28 O1 Nd1 118.9(9) . . ?
O1 C28 C29 105.4(14) . . ?
O1 C28 H28A 110.7 . . ?
C29 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
C29 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C30 C29 C28 96.7(15) . . ?
C30 C29 H29A 112.4 . . ?
C28 C29 H29A 112.4 . . ?
C30 C29 H29B 112.4 . . ?
C28 C29 H29B 112.4 . . ?
H29A C29 H29B 110.0 . . ?
C31 C30 C29 108.4(17) . . ?
C31 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
C30 C31 O1 107.5(16) . . ?
C30 C31 H31A 110.2 . . ?
O1 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
O1 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31B O1B C28B 105.1(17) . . ?
C31B O1B Nd1 122.2(16) . . ?
C28B O1B Nd1 124.7(13) . . ?
O1B C28B C29B 107.2(16) . . ?
O1B C28B H28C 110.3 . . ?
C29B C28B H28C 110.3 . . ?
O1B C28B H28D 110.3 . . ?
C29B C28B H28D 110.3 . . ?
H28C C28B H28D 108.5 . . ?
C30B C29B C28B 101.1(17) . . ?
C30B C29B H29C 111.5 . . ?
C28B C29B H29C 111.5 . . ?
C30B C29B H29D 111.5 . . ?
C28B C29B H29D 111.5 . . ?
H29C C29B H29D 109.4 . . ?
C31B C30B C29B 112(2) . . ?
C31B C30B H30C 109.2 . . ?
C29B C30B H30C 109.2 . . ?
C31B C30B H30D 109.2 . . ?
C29B C30B H30D 109.2 . . ?
H30C C30B H30D 107.9 . . ?
C30B C31B O1B 105(2) . . ?
C30B C31B H31C 110.7 . . ?
O1B C31B H31C 110.7 . . ?
C30B C31B H31D 110.7 . . ?
O1B C31B H31D 110.7 . . ?
H31C C31B H31D 108.8 . . ?
C35 O2 C32 106.9(14) . . ?
C35 O2 Nd1 130.0(13) . . ?
C32 O2 Nd1 123.0(11) . . ?
O2 C32 C33 106.3(15) . . ?
O2 C32 H32A 110.5 . . ?
C33 C32 H32A 110.5 . . ?
O2 C32 H32B 110.5 . . ?
C33 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C34 C33 C32 98.7(16) . . ?
C34 C33 H33A 112.0 . . ?
C32 C33 H33A 112.0 . . ?
C34 C33 H33B 112.0 . . ?
C32 C33 H33B 112.0 . . ?
H33A C33 H33B 109.7 . . ?
C35 C34 C33 110.6(18) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 O2 106.9(17) . . ?
C34 C35 H35A 110.4 . . ?
O2 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
O2 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
C35B O2B C32B 106(2) . . ?
C35B O2B Nd1 128(3) . . ?
C32B O2B Nd1 125(3) . . ?
O2B C32B C33B 108.2(18) . . ?
O2B C32B H32C 110.0 . . ?
C33B C32B H32C 110.1 . . ?
O2B C32B H32D 110.0 . . ?
C33B C32B H32D 110.0 . . ?
H32C C32B H32D 108.4 . . ?
C34B C33B C32B 100.8(18) . . ?
C34B C33B H33C 111.6 . . ?
C32B C33B H33C 111.6 . . ?
C34B C33B H33D 111.6 . . ?
C32B C33B H33D 111.6 . . ?
H33C C33B H33D 109.4 . . ?
C35B C34B C33B 112(2) . . ?
C35B C34B H34C 109.1 . . ?
C33B C34B H34C 109.1 . . ?
C35B C34B H34D 109.1 . . ?
C33B C34B H34D 109.1 . . ?
H34C C34B H34D 107.9 . . ?
C34B C35B O2B 106(2) . . ?
C34B C35B H35C 110.5 . . ?
O2B C35B H35C 110.5 . . ?
C34B C35B H35D 110.5 . . ?
O2B C35B H35D 110.5 . . ?
H35C C35B H35D 108.7 . . ?
C2 N1 C10 118.5(11) . . ?
C2 N1 Nd1 119.2(8) . . ?
C10 N1 Nd1 121.9(8) . . ?
C3 N2 C7 116.4(9) . . ?
C3 N2 Nd1 122.9(7) . . ?
C7 N2 Nd1 120.2(7) . . ?
C8 N3 C19 117.9(10) . . ?
C8 N3 Nd1 118.8(8) . . ?
C19 N3 Nd1 123.3(7) . . ?
I1B I1 Nd1 69.3(5) . . ?
I1 I1B Nd1 97.6(5) . . ?
N2 Nd1 O2 119.0(6) . . ?
N2 Nd1 N3 66.7(3) . . ?
O2 Nd1 N3 100.2(5) . . ?
N2 Nd1 N1 65.1(3) . . ?
O2 Nd1 N1 86.7(6) . . ?
N3 Nd1 N1 128.0(4) . . ?
N2 Nd1 O1B 81.3(3) . . ?
N3 Nd1 O1B 93.7(3) . . ?
N1 Nd1 O1B 97.5(3) . . ?
N2 Nd1 O1 81.3(3) . . ?
O2 Nd1 O1 158.7(6) . . ?
N3 Nd1 O1 93.7(3) . . ?
N1 Nd1 O1 97.5(3) . . ?
N2 Nd1 O2B 106.8(12) . . ?
N3 Nd1 O2B 89.2(10) . . ?
N1 Nd1 O2B 86.6(11) . . ?
O1B Nd1 O2B 171.9(12) . . ?
N2 Nd1 I1B 174.0(3) . . ?
O2 Nd1 I1B 65.6(5) . . ?
N3 Nd1 I1B 117.1(3) . . ?
N1 Nd1 I1B 112.7(3) . . ?
O1B Nd1 I1B 93.6(4) . . ?
O1 Nd1 I1B 93.6(4) . . ?
O2B Nd1 I1B 78.3(11) . . ?
N2 Nd1 I1 161.9(3) . . ?
O2 Nd1 I1 78.7(5) . . ?
N3 Nd1 I1 115.8(2) . . ?
N1 Nd1 I1 116.2(2) . . ?
O1B Nd1 I1 80.7(3) . . ?
O1 Nd1 I1 80.7(3) . . ?
O2B Nd1 I1 91.2(11) . . ?
I1B Nd1 I1 13.10(19) . . ?

_refine_diff_density_max         1.832
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.184



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
