# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

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

data_COTYCpttt_0m
_database_code_depnum_ccdc_archive 'CCDC 2170514'
loop_
_audit_author_name
_audit_author_address
'Moritz Bernhardt'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H37 Y'
_chemical_formula_sum            'C25 H37 Y'
_chemical_formula_weight         427.478
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Y -2.99865 3.60420 17.77600 10.29460 5.72629 3.26588 1.40290 12.80060 0.12560
104.35400 1.91213 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.1312(3)
_cell_length_b                   21.6836(6)
_cell_length_c                   10.1764(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.1673(14)
_cell_angle_gamma                90
_cell_volume                     2207.01(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      2.63
_exptl_absorpt_coefficient_mu    2.677
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5914
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             893.068
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.8965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41069
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.8965
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.06
_diffrn_reflns_theta_min         1.88
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.8965
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -15
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -9
_reflns_number_gt                5413
_reflns_number_total             7506
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.3047
_refine_diff_density_min         -0.7787
_refine_diff_density_rms         0.1629
_refine_ls_d_res_high            0.6515
_refine_ls_d_res_low             10.8418
_refine_ls_goodness_of_fit_ref   1.0356
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.0316
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0797
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C1
 with sigma of 0.02
 C6-C7 \\sim C7-C8 \\sim C8-C9 \\sim C9-C10 \\sim C10-C11 \\sim C11-C12 \\sim
C12-C13 \\sim C13-C6
 with sigma of 0.02
 C2-H2 \\sim C5-H5
 with sigma of 0.02
 C6-H6 \\sim C7-H7 \\sim C8-H8 \\sim C9-H9 \\sim C10-H10 \\sim C11-H11 \\sim
C12-H12 \\sim C13-H13
 with sigma of 0.02
2. Restrained planarity
 C1, C2, C3, C4, C5
 with sigma of 0.1
 C6, C7, C8, C9, C10, C11, C12, C13
 with sigma of 0.1
3. Rigid bond restraints
 C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7, C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Y1 Y 0.691296(14) 0.164691(7) 0.235247(14) 0.01393(5) Uani 1.000000 . .
C2 C 0.67960(15) 0.05825(7) 0.35352(15) 0.0138(3) Uani 1.000000 D U
C1 C 0.71272(14) 0.10189(7) 0.45638(14) 0.0125(3) Uani 1.000000 D U
C402 C 1.08838(17) 0.16558(8) 0.37524(19) 0.0223(4) Uani 1.000000 . .
C400 C 1.03847(14) 0.10245(7) 0.32020(16) 0.0169(3) Uani 1.000000 . .
C5 C 0.84256(14) 0.12276(7) 0.44622(15) 0.0132(3) Uani 1.000000 D U
C300 C 0.78041(15) 0.00164(7) 0.16909(15) 0.0157(3) Uani 1.000000 . .
C4 C 0.89156(14) 0.09230(7) 0.33948(14) 0.0128(3) Uani 1.000000 D U
C100 C 0.63052(14) 0.11882(7) 0.56426(15) 0.0147(3) Uani 1.000000 . .
C101 C 0.66220(18) 0.18420(9) 0.61571(18) 0.0202(3) Uani 1.000000 . .
C401 C 1.06200(18) 0.10131(10) 0.17501(19) 0.0253(4) Uani 1.000000 . .
C10 C 0.71336(18) 0.19831(8) 0.00143(16) 0.0236(4) Uani 1.000000 D U
C13 C 0.67904(18) 0.27988(8) 0.27919(18) 0.0240(4) Uani 1.000000 D U
C7 C 0.46445(17) 0.21792(8) 0.18596(18) 0.0234(4) Uani 1.000000 D U
C9 C 0.58141(18) 0.17672(8) -0.00638(17) 0.0238(4) Uani 1.000000 D U
C3 C 0.78771(14) 0.05031(7) 0.28062(14) 0.0133(3) Uani 1.000000 D U
C103 C 0.66638(19) 0.07361(9) 0.68086(17) 0.0216(4) Uani 1.000000 . .
C102 C 0.48104(16) 0.11304(9) 0.51201(18) 0.0201(4) Uani 1.000000 . .
C8 C 0.47836(17) 0.18434(8) 0.07055(18) 0.0234(4) Uani 1.000000 D U
C303 C 0.89961(18) -0.04327(8) 0.19161(19) 0.0236(4) Uani 1.000000 . .
C6 C 0.54756(18) 0.25795(8) 0.27152(17) 0.0237(4) Uani 1.000000 D U
C11 C 0.79764(17) 0.23759(8) 0.08925(17) 0.0240(4) Uani 1.000000 D U
C403 C 1.12474(18) 0.05349(9) 0.4014(2) 0.0272(4) Uani 1.000000 . .
C12 C 0.78310(18) 0.27113(8) 0.20364(18) 0.0244(4) Uani 1.000000 D U
C302 C 0.65475(19) -0.03824(9) 0.1667(2) 0.0263(4) Uani 1.000000 . .
C301 C 0.76875(18) 0.03037(9) 0.02939(17) 0.0213(4) Uani 1.000000 . .
H5 H 0.8896(16) 0.1530(7) 0.4997(16) 0.009(4) Uiso 1.000000 D .
H2 H 0.5994(16) 0.0364(8) 0.3372(17) 0.022(5) Uiso 1.000000 D .
H11 H 0.8856(16) 0.2402(9) 0.0732(19) 0.035(6) Uiso 1.000000 D .
H13 H 0.7044(17) 0.3030(8) 0.3558(15) 0.023(5) Uiso 1.000000 D .
H10 H 0.758(2) 0.1801(9) -0.0609(18) 0.037(6) Uiso 1.000000 D .
H9 H 0.5584(17) 0.1480(8) -0.0773(16) 0.022(5) Uiso 1.000000 D .
H6 H 0.5082(16) 0.2711(8) 0.3427(15) 0.018(4) Uiso 1.000000 D .
H7 H 0.3839(15) 0.2089(9) 0.2150(18) 0.030(5) Uiso 1.000000 D .
H12 H 0.8659(16) 0.2886(8) 0.2424(17) 0.026(5) Uiso 1.000000 D .
H8 H 0.4059(18) 0.1583(8) 0.0413(19) 0.030(5) Uiso 1.000000 D .
H10g H 0.4536(18) 0.1370(9) 0.4399(19) 0.022(5) Uiso 1.000000 . .
H30a H 0.8830(17) -0.0747(8) 0.1226(18) 0.024(5) Uiso 1.000000 . .
H30g H 0.8403(19) 0.0567(9) 0.0221(18) 0.028(5) Uiso 1.000000 . .
H10d H 0.6201(17) 0.0834(8) 0.7474(18) 0.022(5) Uiso 1.000000 . .
H10e H 0.7581(18) 0.0782(8) 0.7222(18) 0.025(5) Uiso 1.000000 . .
H30d H 0.5718(19) -0.0145(9) 0.1466(18) 0.030(5) Uiso 1.000000 . .
H40g H 1.220(2) 0.0597(9) 0.392(2) 0.042(6) Uiso 1.000000 . .
H10a H 0.7570(19) 0.1884(9) 0.6530(17) 0.025(5) Uiso 1.000000 . .
H30b H 0.9883(19) -0.0240(9) 0.1860(19) 0.034(5) Uiso 1.000000 . .
H40a H 1.092(2) 0.1707(8) 0.470(2) 0.034(6) Uiso 1.000000 . .
H40b H 1.1773(18) 0.1717(7) 0.3564(17) 0.017(5) Uiso 1.000000 . .
H40d H 1.0415(18) 0.0628(9) 0.1302(19) 0.030(5) Uiso 1.000000 . .
H10b H 0.6079(17) 0.1937(8) 0.6824(17) 0.020(4) Uiso 1.000000 . .
H30e H 0.6537(19) -0.0615(10) 0.247(2) 0.035(6) Uiso 1.000000 . .
H10c H 0.6385(16) 0.2138(8) 0.5465(17) 0.016(4) Uiso 1.000000 . .
H10h H 0.4271(16) 0.1254(8) 0.5781(17) 0.020(4) Uiso 1.000000 . .
H30h H 0.6848(18) 0.0548(8) 0.0060(17) 0.023(5) Uiso 1.000000 . .
H40h H 1.121(2) 0.0568(10) 0.498(2) 0.045(6) Uiso 1.000000 . .
H40e H 1.0082(19) 0.1330(9) 0.1195(18) 0.027(5) Uiso 1.000000 . .
H30i H 0.7639(18) -0.0022(9) -0.0393(18) 0.029(5) Uiso 1.000000 . .
H40c H 1.031(2) 0.1987(9) 0.333(2) 0.036(6) Uiso 1.000000 . .
H40f H 1.154(2) 0.1108(9) 0.1699(19) 0.036(5) Uiso 1.000000 . .
H10f H 0.6497(17) 0.0293(9) 0.6522(18) 0.024(5) Uiso 1.000000 . .
H10i H 0.4562(18) 0.0691(9) 0.4879(18) 0.027(5) Uiso 1.000000 . .
H30c H 0.9033(18) -0.0635(9) 0.284(2) 0.034(5) Uiso 1.000000 . .
H40i H 1.1013(18) 0.0110(9) 0.3751(18) 0.028(5) Uiso 1.000000 . .
H30f H 0.6521(18) -0.0704(9) 0.1008(19) 0.033(5) Uiso 1.000000 . .


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
Y1 C2 2.6144(15) . ?
Y1 C1 2.6095(14) . ?
Y1 C5 2.5954(14) . ?
Y1 C4 2.6495(14) . ?
Y1 C10 2.5323(16) . ?
Y1 C13 2.5440(18) . ?
Y1 C7 2.5491(16) . ?
Y1 C9 2.5459(17) . ?
Y1 C8 2.5480(17) . ?
Y1 C6 2.5529(17) . ?
Y1 C11 2.5252(17) . ?
Y1 C12 2.5281(17) . ?
C2 C1 1.411(2) . ?
C2 C3 1.428(2) . ?
C2 H2 0.932(16) . ?
C1 C5 1.410(2) . ?
C1 C100 1.525(2) . ?
C402 C400 1.534(2) . ?
C402 H40a 0.97(2) . ?
C402 H40b 0.960(18) . ?
C402 H40c 0.98(2) . ?
C400 C4 1.548(2) . ?
C400 C401 1.534(2) . ?
C400 C403 1.531(2) . ?
C5 C4 1.426(2) . ?
C5 H5 0.933(15) . ?
C300 C3 1.543(2) . ?
C300 C303 1.540(2) . ?
C300 C302 1.536(2) . ?
C300 C301 1.539(2) . ?
C4 C3 1.447(2) . ?
C100 C101 1.528(2) . ?
C100 C103 1.537(2) . ?
C100 C102 1.528(2) . ?
C101 H10a 0.979(18) . ?
C101 H10b 0.961(17) . ?
C101 H10c 0.955(18) . ?
C401 H40d 0.96(2) . ?
C401 H40e 0.99(2) . ?
C401 H40f 0.96(2) . ?
C10 C9 1.407(3) . ?
C10 C11 1.418(2) . ?
C10 H10 0.924(15) . ?
C13 C6 1.405(3) . ?
C13 C12 1.413(2) . ?
C13 H13 0.928(14) . ?
C7 C8 1.408(2) . ?
C7 C6 1.410(2) . ?
C7 H7 0.931(14) . ?
C9 C8 1.411(3) . ?
C9 H9 0.953(14) . ?
C103 H10d 0.908(18) . ?
C103 H10e 0.962(17) . ?
C103 H10f 1.010(19) . ?
C102 H10g 0.906(19) . ?
C102 H10h 0.969(17) . ?
C102 H10i 1.006(19) . ?
C8 H8 0.936(15) . ?
C303 H30a 0.973(18) . ?
C303 H30b 1.001(19) . ?
C303 H30c 1.03(2) . ?
C6 H6 0.926(14) . ?
C11 C12 1.400(3) . ?
C11 H11 0.933(15) . ?
C403 H40g 1.00(2) . ?
C403 H40h 1.00(2) . ?
C403 H40i 0.98(2) . ?
C12 H12 0.947(14) . ?
C302 H30d 0.979(19) . ?
C302 H30e 0.97(2) . ?
C302 H30f 0.96(2) . ?
C301 H30g 0.935(19) . ?
C301 H30h 0.998(18) . ?
C301 H30i 0.989(19) . ?

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
C1 Y1 C2 31.35(5) . . ?
C5 Y1 C2 51.24(5) . . ?
C5 Y1 C1 31.44(4) . . ?
C4 Y1 C2 51.73(5) . . ?
C4 Y1 C1 52.59(4) . . ?
C4 Y1 C5 31.54(4) . . ?
C10 Y1 C2 134.75(5) . . ?
C10 Y1 C1 162.33(5) . . ?
C10 Y1 C5 138.52(5) . . ?
C10 Y1 C4 111.72(5) . . ?
C13 Y1 C2 141.15(5) . . ?
C13 Y1 C1 111.13(5) . . ?
C13 Y1 C5 103.74(5) . . ?
C13 Y1 C4 124.54(5) . . ?
C13 Y1 C10 84.07(6) . . ?
C7 Y1 C2 112.63(5) . . ?
C7 Y1 C1 110.76(5) . . ?
C7 Y1 C5 135.76(5) . . ?
C7 Y1 C4 162.92(5) . . ?
C7 Y1 C10 84.06(6) . . ?
C7 Y1 C13 61.47(6) . . ?
C9 Y1 C2 119.35(5) . . ?
C9 Y1 C1 148.19(5) . . ?
C9 Y1 C5 160.83(5) . . ?
C9 Y1 C4 129.53(5) . . ?
C9 Y1 C10 32.16(6) . . ?
C9 Y1 C13 92.47(6) . . ?
C9 Y1 C7 61.43(6) . . ?
C8 Y1 C2 110.78(5) . . ?
C8 Y1 C1 126.86(5) . . ?
C8 Y1 C5 158.30(5) . . ?
C8 Y1 C4 151.22(5) . . ?
C8 Y1 C10 61.71(6) . . ?
C8 Y1 C13 83.77(6) . . ?
C8 Y1 C7 32.07(6) . . ?
C8 Y1 C9 32.16(6) . . ?
C6 Y1 C2 124.33(5) . . ?
C6 Y1 C1 105.05(5) . . ?
C6 Y1 C5 115.67(5) . . ?
C6 Y1 C4 146.05(5) . . ?
C6 Y1 C10 92.62(6) . . ?
C6 Y1 C13 32.00(6) . . ?
C6 Y1 C7 32.07(6) . . ?
C6 Y1 C9 83.50(6) . . ?
C6 Y1 C8 61.31(6) . . ?
C11 Y1 C2 151.44(5) . . ?
C11 Y1 C1 148.14(5) . . ?
C11 Y1 C5 117.06(5) . . ?
C11 Y1 C4 103.60(5) . . ?
C11 Y1 C10 32.56(6) . . ?
C11 Y1 C13 61.72(6) . . ?
C11 Y1 C7 93.24(6) . . ?
C11 Y1 C9 61.94(6) . . ?
C11 Y1 C8 84.50(6) . . ?
C11 Y1 C6 84.03(6) . . ?
C12 Y1 C2 155.39(5) . . ?
C12 Y1 C1 127.18(5) . . ?
C12 Y1 C5 104.14(5) . . ?
C12 Y1 C4 108.55(5) . . ?
C12 Y1 C10 61.86(6) . . ?
C12 Y1 C13 32.35(6) . . ?
C12 Y1 C7 84.26(6) . . ?
C12 Y1 C9 84.07(6) . . ?
C12 Y1 C8 93.08(6) . . ?
C12 Y1 C6 61.65(6) . . ?
C12 Y1 C11 32.17(6) . . ?
C1 C2 Y1 74.14(8) . . ?
C3 C2 Y1 76.85(9) . . ?
C3 C2 C1 110.78(13) . . ?
H2 C2 Y1 117.9(11) . . ?
H2 C2 C1 124.8(11) . . ?
H2 C2 C3 124.4(11) . . ?
C2 C1 Y1 74.52(8) . . ?
C5 C1 Y1 73.73(8) . . ?
C5 C1 C2 105.96(13) . . ?
C100 C1 Y1 121.02(10) . . ?
C100 C1 C2 127.07(13) . . ?
C100 C1 C5 126.75(13) . . ?
H40a C402 C400 115.3(11) . . ?
H40b C402 C400 108.5(10) . . ?
H40b C402 H40a 107.1(16) . . ?
H40c C402 C400 110.8(12) . . ?
H40c C402 H40a 106.1(16) . . ?
H40c C402 H40b 109.0(15) . . ?
C4 C400 C402 110.39(12) . . ?
C401 C400 C402 105.86(14) . . ?
C401 C400 C4 114.83(13) . . ?
C403 C400 C402 107.17(14) . . ?
C403 C400 C4 108.10(13) . . ?
C403 C400 C401 110.23(14) . . ?
C1 C5 Y1 74.83(8) . . ?
C4 C5 Y1 76.32(8) . . ?
C4 C5 C1 110.43(13) . . ?
H5 C5 Y1 114.5(10) . . ?
H5 C5 C1 125.3(10) . . ?
H5 C5 C4 124.2(10) . . ?
C303 C300 C3 112.24(13) . . ?
C302 C300 C3 109.84(12) . . ?
C302 C300 C303 105.96(14) . . ?
C301 C300 C3 112.96(13) . . ?
C301 C300 C303 109.66(13) . . ?
C301 C300 C302 105.75(14) . . ?
C400 C4 Y1 123.74(10) . . ?
C5 C4 Y1 72.14(8) . . ?
C5 C4 C400 119.28(13) . . ?
C3 C4 Y1 75.36(8) . . ?
C3 C4 C400 133.44(13) . . ?
C3 C4 C5 106.76(12) . . ?
C101 C100 C1 111.17(12) . . ?
C103 C100 C1 108.26(12) . . ?
C103 C100 C101 108.44(14) . . ?
C102 C100 C1 110.76(13) . . ?
C102 C100 C101 109.74(14) . . ?
C102 C100 C103 108.39(13) . . ?
H10a C101 C100 111.0(11) . . ?
H10b C101 C100 109.2(11) . . ?
H10b C101 H10a 110.0(15) . . ?
H10c C101 C100 110.9(10) . . ?
H10c C101 H10a 109.8(15) . . ?
H10c C101 H10b 105.7(14) . . ?
H40d C401 C400 114.7(11) . . ?
H40e C401 C400 112.4(10) . . ?
H40e C401 H40d 105.9(15) . . ?
H40f C401 C400 110.4(12) . . ?
H40f C401 H40d 107.4(16) . . ?
H40f C401 H40e 105.6(16) . . ?
C9 C10 Y1 74.45(10) . . ?
C11 C10 Y1 73.45(9) . . ?
C11 C10 C9 134.99(16) . . ?
H10 C10 Y1 130.4(13) . . ?
H10 C10 C9 112.5(13) . . ?
H10 C10 C11 112.3(13) . . ?
C6 C13 Y1 74.35(10) . . ?
C12 C13 Y1 73.20(10) . . ?
C12 C13 C6 135.02(17) . . ?
H13 C13 Y1 131.6(11) . . ?
H13 C13 C6 111.3(11) . . ?
H13 C13 C12 113.5(11) . . ?
C8 C7 Y1 73.92(10) . . ?
C6 C7 Y1 74.11(9) . . ?
C6 C7 C8 134.79(17) . . ?
H7 C7 Y1 130.6(12) . . ?
H7 C7 C8 111.4(12) . . ?
H7 C7 C6 113.6(12) . . ?
C10 C9 Y1 73.39(10) . . ?
C8 C9 Y1 74.00(10) . . ?
C8 C9 C10 135.25(17) . . ?
H9 C9 Y1 132.9(11) . . ?
H9 C9 C10 112.0(11) . . ?
H9 C9 C8 112.6(11) . . ?
C300 C3 C2 120.92(13) . . ?
C4 C3 C2 106.05(13) . . ?
C4 C3 C300 132.95(13) . . ?
H10d C103 C100 109.9(11) . . ?
H10e C103 C100 111.4(10) . . ?
H10e C103 H10d 103.1(15) . . ?
H10f C103 C100 112.1(10) . . ?
H10f C103 H10d 110.8(15) . . ?
H10f C103 H10e 109.2(15) . . ?
H10g C102 C100 113.2(11) . . ?
H10h C102 C100 111.9(10) . . ?
H10h C102 H10g 105.6(15) . . ?
H10i C102 C100 111.0(10) . . ?
H10i C102 H10g 108.3(16) . . ?
H10i C102 H10h 106.5(15) . . ?
C7 C8 Y1 74.01(10) . . ?
C9 C8 Y1 73.84(10) . . ?
C9 C8 C7 134.81(17) . . ?
H8 C8 Y1 130.3(12) . . ?
H8 C8 C7 113.5(12) . . ?
H8 C8 C9 111.4(12) . . ?
H30a C303 C300 107.1(10) . . ?
H30b C303 C300 114.7(11) . . ?
H30b C303 H30a 107.7(15) . . ?
H30c C303 C300 108.5(11) . . ?
H30c C303 H30a 109.7(15) . . ?
H30c C303 H30b 109.1(15) . . ?
C13 C6 Y1 73.65(10) . . ?
C7 C6 Y1 73.82(10) . . ?
C7 C6 C13 135.28(17) . . ?
H6 C6 Y1 133.1(11) . . ?
H6 C6 C13 112.1(11) . . ?
H6 C6 C7 112.5(11) . . ?
C10 C11 Y1 73.99(10) . . ?
C12 C11 Y1 74.03(10) . . ?
C12 C11 C10 134.72(16) . . ?
H11 C11 Y1 130.5(12) . . ?
H11 C11 C10 114.9(12) . . ?
H11 C11 C12 110.2(12) . . ?
H40g C403 C400 109.3(12) . . ?
H40h C403 C400 112.0(12) . . ?
H40h C403 H40g 106.5(16) . . ?
H40i C403 C400 114.4(11) . . ?
H40i C403 H40g 107.3(15) . . ?
H40i C403 H40h 106.9(16) . . ?
C13 C12 Y1 74.45(10) . . ?
C11 C12 Y1 73.80(10) . . ?
C11 C12 C13 135.11(17) . . ?
H12 C12 Y1 129.1(11) . . ?
H12 C12 C13 114.1(11) . . ?
H12 C12 C11 110.5(11) . . ?
H30d C302 C300 112.9(11) . . ?
H30e C302 C300 113.7(11) . . ?
H30e C302 H30d 109.1(16) . . ?
H30f C302 C300 110.4(11) . . ?
H30f C302 H30d 107.9(15) . . ?
H30f C302 H30e 102.2(16) . . ?
H30g C301 C300 112.0(11) . . ?
H30h C301 C300 111.9(10) . . ?
H30h C301 H30g 107.3(15) . . ?
H30i C301 C300 110.6(10) . . ?
H30i C301 H30g 109.4(15) . . ?
H30i C301 H30h 105.4(14) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
C2 C4 C3 C1 1 1 1 1 0.0000 0.1000 0.0653
C4 C3 C1 C5 1 1 1 1 0.0000 0.1000 0.0103
C13 C8 C12 C6 1 1 1 1 0.0000 0.1000 -0.0222
C9 C11 C13 C8 1 1 1 1 0.0000 0.1000 -0.1871
C8 C12 C6 C10 1 1 1 1 0.0000 0.1000 0.1438
C11 C13 C8 C12 1 1 1 1 0.0000 0.1000 -0.0506
C12 C6 C10 C7 1 1 1 1 0.0000 0.1000 -0.1644

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C2 C3 1 1
C2 H2 1 3
C1 C2 1 1
C5 C1 1 1
C5 H5 1 3
C4 C5 1 1
C10 C11 1 2
C10 H10 1 4
C13 C6 1 2
C13 H13 1 4
C7 C8 1 2
C7 H7 1 4
C9 C10 1 2
C9 H9 1 4
C3 C4 1 1
C8 C9 1 2
C8 H8 1 4
C6 C7 1 2
C6 H6 1 4
C11 C12 1 2
C11 H11 1 4
C12 C13 1 2
C12 H12 1 4

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4246 0.0134 0.0224
2 0.0200 1.4089 0.0050 0.0090
3 0.0200 0.9323 0.0004 0.0004
4 0.0200 0.9349 0.0096 0.0185

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C2 C1 0.0100 0.0141 0.0014
C2 C5 0.0100 0.0131 0.0015
C2 C4 0.0100 0.0128 0.0006
C2 C3 0.0100 0.0136 0.0004
C1 C5 0.0100 0.0138 0.0012
C1 C4 0.0100 0.0126 0.0005
C1 C3 0.0100 0.0126 -0.0007
C5 C4 0.0100 0.0140 0.0004
C5 C3 0.0100 0.0135 -0.0011
C4 C3 0.0100 0.0148 -0.0010
C10 C9 0.0100 0.0359 0.0004
C10 C8 0.0100 0.0296 0.0009
C10 C11 0.0100 0.0325 0.0006
C10 C12 0.0100 0.0249 0.0011
C13 C7 0.0100 0.0265 0.0003
C13 C6 0.0100 0.0349 -0.0013
C13 C11 0.0100 0.0274 -0.0016
C13 C12 0.0100 0.0352 -0.0021
C7 C9 0.0100 0.0263 -0.0003
C7 C8 0.0100 0.0296 0.0006
C7 C6 0.0100 0.0307 -0.0013
C9 C8 0.0100 0.0341 0.0008
C9 C11 0.0100 0.0277 0.0011
C8 C6 0.0100 0.0235 -0.0009
C6 C12 0.0100 0.0301 -0.0003
C11 C12 0.0100 0.0326 0.0008

_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_COTNdCpttt
_database_code_depnum_ccdc_archive 'CCDC 2170515'
loop_
_audit_author_name
_audit_author_address
'Moritz Bernhardt'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H37 Nd'
_chemical_formula_sum            'C25 H37 Nd'
_chemical_formula_weight         481.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.1901(5)
_cell_length_b                   21.8865(12)
_cell_length_c                   10.2204(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.782(5)
_cell_angle_gamma                90
_cell_volume                     2252.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14594
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.5690
_cell_measurement_theta_min      2.2090
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    2.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81407
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.23a (Rigaku Oxfort Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            47977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.221
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4665
_reflns_number_total             5342
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+1.8183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-H7 \\sim C8-H8 \\sim C11-H11 \\sim C12-H12 \\sim C13-H13
 with sigma of 0.02
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C1
 with sigma of 0.02
 C6-C7 \\sim C7-C8 \\sim C8-C9 \\sim C9-C10 \\sim C10-C11 \\sim C11-C12 \\sim
C12-C13 \\sim C13-C6
 with sigma of 0.02
3. Restrained planarity
 C1, C2, C3, C4, C5
 with sigma of 0.1
 C6, C7, C8, C9, C10, C11, C12, C13
 with sigma of 0.1
4. Rigid bond restraints
 C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7, C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.68949(2) 0.16095(2) 0.72840(2) 0.01692(6) Uani 1 1 d . . . . .
C401 C 1.0873(3) 0.16201(16) 0.8788(4) 0.0240(7) Uani 1 1 d . . . . .
C3 C 0.7918(3) 0.04572(13) 0.7864(3) 0.0125(6) Uani 1 1 d D U . . .
C5 C 0.8439(3) 0.11821(14) 0.9487(3) 0.0131(6) Uani 1 1 d D U . . .
H5 H 0.887(3) 0.1474(14) 1.002(3) 0.016 Uiso 1 1 d . U . . .
C1 C 0.7146(3) 0.09770(12) 0.9589(3) 0.0110(6) Uani 1 1 d D U . . .
C2 C 0.6841(3) 0.05350(13) 0.8588(3) 0.0131(6) Uani 1 1 d D U . . .
C300 C 0.7839(3) -0.00104(13) 0.6721(3) 0.0159(6) Uani 1 1 d . . . . .
C402 C 1.0606(4) 0.09984(17) 0.6768(3) 0.0254(7) Uani 1 1 d . . . . .
C100 C 0.6294(3) 0.11657(13) 1.0622(3) 0.0136(6) Uani 1 1 d . . . . .
C400 C 1.0389(3) 0.09904(14) 0.8219(3) 0.0156(6) Uani 1 1 d . . . . .
C4 C 0.8940(3) 0.08790(12) 0.8437(3) 0.0115(6) Uani 1 1 d D U . . .
C101 C 0.6592(3) 0.18204(15) 1.1072(3) 0.0196(7) Uani 1 1 d . . . . .
C13 C 0.6795(3) 0.28005(15) 0.7667(3) 0.0258(7) Uani 1 1 d D U . . .
C10 C 0.7075(3) 0.20042(15) 0.4884(3) 0.0250(7) Uani 1 1 d D U . . .
H10 H 0.751(3) 0.1830(16) 0.423(3) 0.030 Uiso 1 1 d . U . . .
C7 C 0.4625(3) 0.22176(14) 0.6750(3) 0.0245(7) Uani 1 1 d D U . . .
C6 C 0.5474(3) 0.26008(15) 0.7599(3) 0.0245(7) Uani 1 1 d D U . . .
C302 C 0.9038(4) -0.04468(16) 0.6880(3) 0.0229(7) Uani 1 1 d . . . . .
C9 C 0.5757(3) 0.18053(15) 0.4818(3) 0.0263(7) Uani 1 1 d D U . . .
H9 H 0.550(3) 0.1523(16) 0.411(3) 0.032 Uiso 1 1 d . U . . .
C303 C 0.7687(4) 0.03042(16) 0.5361(3) 0.0225(7) Uani 1 1 d . . . . .
C102 C 0.6608(3) 0.07437(16) 1.1835(3) 0.0208(7) Uani 1 1 d . . . . .
C11 C 0.7941(3) 0.23770(15) 0.5756(3) 0.0237(7) Uani 1 1 d D U . . .
C301 C 0.6615(4) -0.04222(17) 0.6704(4) 0.0278(8) Uani 1 1 d . . . . .
C8 C 0.4743(3) 0.18874(15) 0.5597(3) 0.0260(7) Uani 1 1 d D U . . .
C12 C 0.7824(3) 0.27036(15) 0.6916(3) 0.0245(7) Uani 1 1 d D U . . .
C103 C 0.4812(3) 0.11065(17) 1.0062(3) 0.0218(7) Uani 1 1 d . . . . .
H10G H 0.456(3) 0.1368(17) 0.928(4) 0.033 Uiso 1 1 d . U . . .
H10H H 0.429(3) 0.1236(16) 1.070(3) 0.033 Uiso 1 1 d . U . . .
H10I H 0.454(3) 0.0693(17) 0.983(3) 0.033 Uiso 1 1 d . U . . .
C403 C 1.1274(3) 0.05066(18) 0.8998(4) 0.0276(8) Uani 1 1 d . . . . .
H2 H 0.607(3) 0.0307(13) 0.845(3) 0.012(8) Uiso 1 1 d . . . . .
H8 H 0.401(2) 0.1665(13) 0.531(3) 0.018(8) Uiso 1 1 d D . . . .
H13 H 0.708(3) 0.3034(14) 0.838(2) 0.029(9) Uiso 1 1 d D . . . .
H7 H 0.386(2) 0.2138(14) 0.704(3) 0.021(9) Uiso 1 1 d D . . . .
H12 H 0.859(2) 0.2882(13) 0.728(3) 0.016(8) Uiso 1 1 d D . . . .
H11 H 0.878(2) 0.2410(16) 0.559(3) 0.033(10) Uiso 1 1 d D . . . .
H40D H 1.042(3) 0.0608(15) 0.632(3) 0.016(8) Uiso 1 1 d . . . . .
H30D H 0.839(3) 0.0595(15) 0.524(3) 0.015(8) Uiso 1 1 d . . . . .
H10D H 0.757(3) 0.0778(15) 1.222(3) 0.025(9) Uiso 1 1 d . . . . .
H30G H 0.578(3) -0.0178(15) 0.655(3) 0.019(8) Uiso 1 1 d . . . . .
H40G H 1.219(3) 0.0563(14) 0.887(3) 0.020(8) Uiso 1 1 d . . . . .
H10E H 0.611(3) 0.0845(15) 1.251(3) 0.026(9) Uiso 1 1 d . . . . .
H30H H 0.665(3) -0.0640(16) 0.753(3) 0.027(10) Uiso 1 1 d . . . . .
H40H H 1.104(3) 0.0093(16) 0.871(3) 0.026(9) Uiso 1 1 d . . . . .
H40E H 1.008(3) 0.1318(17) 0.627(3) 0.030(10) Uiso 1 1 d . . . . .
H40F H 1.159(3) 0.1096(16) 0.674(3) 0.031(9) Uiso 1 1 d . . . . .
H40A H 1.177(4) 0.1681(15) 0.857(3) 0.030(9) Uiso 1 1 d . . . . .
H10F H 0.645(3) 0.0328(16) 1.157(3) 0.021(9) Uiso 1 1 d . . . . .
H10A H 0.752(3) 0.1887(14) 1.148(3) 0.017(8) Uiso 1 1 d . . . . .
H30E H 0.762(3) 0.0014(17) 0.464(4) 0.040(11) Uiso 1 1 d . . . . .
H40B H 1.032(3) 0.1954(17) 0.836(3) 0.033(10) Uiso 1 1 d . . . . .
H30F H 0.686(4) 0.0518(16) 0.522(3) 0.030(10) Uiso 1 1 d . . . . .
H10B H 0.605(3) 0.1908(15) 1.173(3) 0.023(9) Uiso 1 1 d . . . . .
H40C H 1.094(3) 0.1626(14) 0.976(3) 0.024(9) Uiso 1 1 d . . . . .
H30I H 0.657(3) -0.0739(17) 0.593(4) 0.042(11) Uiso 1 1 d . . . . .
H40I H 1.121(3) 0.0529(17) 0.994(4) 0.039(11) Uiso 1 1 d . . . . .
H10C H 0.644(3) 0.2105(16) 1.039(3) 0.031(10) Uiso 1 1 d . . . . .
H30A H 0.889(3) -0.0757(15) 0.617(3) 0.020(8) Uiso 1 1 d . . . . .
H30B H 0.988(4) -0.0225(17) 0.684(3) 0.035(10) Uiso 1 1 d . . . . .
H30C H 0.907(3) -0.0655(17) 0.771(4) 0.040(11) Uiso 1 1 d . . . . .
H6 H 0.510(4) 0.2727(18) 0.827(4) 0.048 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 C5 2.709(3) . ?
Nd1 C1 2.711(3) . ?
Nd1 C2 2.708(3) . ?
Nd1 C4 2.745(3) . ?
Nd1 C13 2.640(3) . ?
Nd1 C10 2.633(3) . ?
Nd1 C7 2.652(3) . ?
Nd1 C6 2.655(3) . ?
Nd1 C9 2.644(3) . ?
Nd1 C11 2.628(3) . ?
Nd1 C8 2.645(3) . ?
Nd1 C12 2.623(3) . ?
C401 C400 1.547(4) . ?
C401 H40A 0.98(4) . ?
C401 H40B 0.98(4) . ?
C401 H40C 0.99(3) . ?
C3 C2 1.425(4) . ?
C3 C300 1.546(4) . ?
C3 C4 1.447(4) . ?
C5 H5 0.91(3) . ?
C5 C1 1.410(4) . ?
C5 C4 1.422(4) . ?
C1 C2 1.408(4) . ?
C1 C100 1.523(4) . ?
C2 H2 0.92(3) . ?
C300 C302 1.540(4) . ?
C300 C303 1.537(4) . ?
C300 C301 1.536(4) . ?
C402 C400 1.533(4) . ?
C402 H40D 0.98(3) . ?
C402 H40E 0.97(4) . ?
C402 H40F 1.03(3) . ?
C100 C101 1.521(4) . ?
C100 C102 1.540(4) . ?
C100 C103 1.536(4) . ?
C400 C4 1.545(4) . ?
C400 C403 1.533(4) . ?
C101 H10A 0.98(3) . ?
C101 H10B 0.95(3) . ?
C101 H10C 0.93(4) . ?
C13 C6 1.407(5) . ?
C13 C12 1.406(4) . ?
C13 H13 0.899(19) . ?
C10 H10 0.93(3) . ?
C10 C9 1.403(5) . ?
C10 C11 1.414(4) . ?
C7 C6 1.406(4) . ?
C7 C8 1.404(4) . ?
C7 H7 0.894(19) . ?
C6 H6 0.88(4) . ?
C302 H30A 0.99(3) . ?
C302 H30B 0.99(4) . ?
C302 H30C 0.96(4) . ?
C9 H9 0.95(3) . ?
C9 C8 1.409(5) . ?
C303 H30D 0.98(3) . ?
C303 H30E 0.97(4) . ?
C303 H30F 0.95(4) . ?
C102 H10D 1.01(3) . ?
C102 H10E 0.95(3) . ?
C102 H10F 0.96(3) . ?
C11 C12 1.405(4) . ?
C11 H11 0.898(19) . ?
C301 H30G 1.00(3) . ?
C301 H30H 0.96(3) . ?
C301 H30I 1.05(4) . ?
C8 H8 0.905(19) . ?
C12 H12 0.897(18) . ?
C103 H10G 0.98(4) . ?
C103 H10H 0.94(4) . ?
C103 H10I 0.97(4) . ?
C403 H40G 0.97(3) . ?
C403 H40H 0.97(3) . ?
C403 H40I 0.98(4) . ?

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
C5 Nd1 C1 30.16(8) . . ?
C5 Nd1 C4 30.22(8) . . ?
C1 Nd1 C4 50.57(8) . . ?
C2 Nd1 C5 48.99(9) . . ?
C2 Nd1 C1 30.11(8) . . ?
C2 Nd1 C4 49.77(8) . . ?
C13 Nd1 C5 104.38(10) . . ?
C13 Nd1 C1 112.10(9) . . ?
C13 Nd1 C2 141.30(9) . . ?
C13 Nd1 C4 123.73(9) . . ?
C13 Nd1 C7 58.87(10) . . ?
C13 Nd1 C6 30.82(10) . . ?
C13 Nd1 C9 87.71(10) . . ?
C13 Nd1 C8 79.80(10) . . ?
C10 Nd1 C5 140.66(9) . . ?
C10 Nd1 C1 165.09(9) . . ?
C10 Nd1 C2 138.85(9) . . ?
C10 Nd1 C4 115.76(9) . . ?
C10 Nd1 C13 79.85(10) . . ?
C10 Nd1 C7 79.99(10) . . ?
C10 Nd1 C6 87.80(10) . . ?
C10 Nd1 C9 30.83(10) . . ?
C10 Nd1 C8 59.06(11) . . ?
C7 Nd1 C5 136.20(9) . . ?
C7 Nd1 C1 113.50(9) . . ?
C7 Nd1 C2 117.04(9) . . ?
C7 Nd1 C4 164.06(9) . . ?
C7 Nd1 C6 30.72(10) . . ?
C6 Nd1 C5 116.07(9) . . ?
C6 Nd1 C1 107.03(9) . . ?
C6 Nd1 C2 126.70(9) . . ?
C6 Nd1 C4 144.69(9) . . ?
C9 Nd1 C5 164.36(9) . . ?
C9 Nd1 C1 151.76(10) . . ?
C9 Nd1 C2 124.84(10) . . ?
C9 Nd1 C4 134.19(9) . . ?
C9 Nd1 C7 58.73(10) . . ?
C9 Nd1 C6 79.36(10) . . ?
C9 Nd1 C8 30.91(10) . . ?
C11 Nd1 C5 118.55(9) . . ?
C11 Nd1 C1 148.20(9) . . ?
C11 Nd1 C2 152.65(9) . . ?
C11 Nd1 C4 106.08(9) . . ?
C11 Nd1 C13 59.01(10) . . ?
C11 Nd1 C10 31.18(10) . . ?
C11 Nd1 C7 88.69(10) . . ?
C11 Nd1 C6 80.09(10) . . ?
C11 Nd1 C9 59.22(10) . . ?
C11 Nd1 C8 80.60(10) . . ?
C8 Nd1 C5 160.00(10) . . ?
C8 Nd1 C1 130.01(9) . . ?
C8 Nd1 C2 116.33(10) . . ?
C8 Nd1 C4 155.92(9) . . ?
C8 Nd1 C7 30.73(10) . . ?
C8 Nd1 C6 58.55(10) . . ?
C12 Nd1 C5 104.94(10) . . ?
C12 Nd1 C1 127.05(9) . . ?
C12 Nd1 C2 153.92(9) . . ?
C12 Nd1 C4 109.03(9) . . ?
C12 Nd1 C13 31.00(10) . . ?
C12 Nd1 C10 59.27(10) . . ?
C12 Nd1 C7 80.51(10) . . ?
C12 Nd1 C6 59.13(11) . . ?
C12 Nd1 C9 80.25(10) . . ?
C12 Nd1 C11 31.04(10) . . ?
C12 Nd1 C8 88.75(10) . . ?
C400 C401 H40A 107(2) . . ?
C400 C401 H40B 112(2) . . ?
C400 C401 H40C 111.0(19) . . ?
H40A C401 H40B 107(3) . . ?
H40A C401 H40C 108(3) . . ?
H40B C401 H40C 112(3) . . ?
C2 C3 Nd1 72.93(16) . . ?
C2 C3 C300 121.1(2) . . ?
C2 C3 C4 106.1(2) . . ?
C300 C3 Nd1 117.93(17) . . ?
C4 C3 Nd1 74.25(15) . . ?
C4 C3 C300 132.8(2) . . ?
Nd1 C5 H5 115.1(19) . . ?
C1 C5 Nd1 74.97(15) . . ?
C1 C5 H5 123.5(19) . . ?
C1 C5 C4 110.7(2) . . ?
C4 C5 Nd1 76.30(15) . . ?
C4 C5 H5 125.7(19) . . ?
C5 C1 Nd1 74.86(15) . . ?
C5 C1 C100 127.1(2) . . ?
C2 C1 Nd1 74.84(15) . . ?
C2 C1 C5 105.7(2) . . ?
C2 C1 C100 127.2(2) . . ?
C100 C1 Nd1 118.40(17) . . ?
Nd1 C2 H2 118.4(18) . . ?
C3 C2 Nd1 76.88(16) . . ?
C3 C2 H2 123.9(18) . . ?
C1 C2 Nd1 75.05(16) . . ?
C1 C2 C3 111.0(2) . . ?
C1 C2 H2 125.0(18) . . ?
C302 C300 C3 112.4(2) . . ?
C303 C300 C3 111.9(2) . . ?
C303 C300 C302 110.0(3) . . ?
C301 C300 C3 110.2(2) . . ?
C301 C300 C302 105.5(3) . . ?
C301 C300 C303 106.5(3) . . ?
C400 C402 H40D 113.6(18) . . ?
C400 C402 H40E 111(2) . . ?
C400 C402 H40F 108.5(19) . . ?
H40D C402 H40E 109(3) . . ?
H40D C402 H40F 107(3) . . ?
H40E C402 H40F 107(3) . . ?
C1 C100 C102 109.0(2) . . ?
C1 C100 C103 110.6(2) . . ?
C101 C100 C1 110.9(2) . . ?
C101 C100 C102 108.3(2) . . ?
C101 C100 C103 109.4(3) . . ?
C103 C100 C102 108.7(3) . . ?
C402 C400 C401 105.6(3) . . ?
C402 C400 C4 115.0(2) . . ?
C402 C400 C403 110.5(3) . . ?
C4 C400 C401 110.1(2) . . ?
C403 C400 C401 107.0(3) . . ?
C403 C400 C4 108.4(2) . . ?
C3 C4 Nd1 75.27(15) . . ?
C3 C4 C400 133.4(2) . . ?
C5 C4 Nd1 73.48(16) . . ?
C5 C4 C3 106.5(2) . . ?
C5 C4 C400 119.7(2) . . ?
C400 C4 Nd1 121.71(18) . . ?
C100 C101 H10A 113.6(18) . . ?
C100 C101 H10B 107(2) . . ?
C100 C101 H10C 114(2) . . ?
H10A C101 H10B 107(3) . . ?
H10A C101 H10C 105(3) . . ?
H10B C101 H10C 110(3) . . ?
Nd1 C13 H13 132(2) . . ?
C6 C13 Nd1 75.18(19) . . ?
C6 C13 H13 114(2) . . ?
C12 C13 Nd1 73.84(19) . . ?
C12 C13 C6 135.5(3) . . ?
C12 C13 H13 111(2) . . ?
Nd1 C10 H10 130(2) . . ?
C9 C10 Nd1 75.01(18) . . ?
C9 C10 H10 113(2) . . ?
C9 C10 C11 135.3(3) . . ?
C11 C10 Nd1 74.22(18) . . ?
C11 C10 H10 112(2) . . ?
Nd1 C7 H7 128(2) . . ?
C6 C7 Nd1 74.75(18) . . ?
C6 C7 H7 114(2) . . ?
C8 C7 Nd1 74.36(18) . . ?
C8 C7 C6 134.6(3) . . ?
C8 C7 H7 112(2) . . ?
Nd1 C6 H6 131(3) . . ?
C13 C6 Nd1 74.00(19) . . ?
C13 C6 H6 113(3) . . ?
C7 C6 Nd1 74.53(18) . . ?
C7 C6 C13 135.2(3) . . ?
C7 C6 H6 112(3) . . ?
C300 C302 H30A 108.4(18) . . ?
C300 C302 H30B 112(2) . . ?
C300 C302 H30C 108(2) . . ?
H30A C302 H30B 110(3) . . ?
H30A C302 H30C 108(3) . . ?
H30B C302 H30C 111(3) . . ?
Nd1 C9 H9 130(2) . . ?
C10 C9 Nd1 74.16(18) . . ?
C10 C9 H9 113(2) . . ?
C10 C9 C8 135.4(3) . . ?
C8 C9 Nd1 74.61(18) . . ?
C8 C9 H9 112(2) . . ?
C300 C303 H30D 115.6(17) . . ?
C300 C303 H30E 112(2) . . ?
C300 C303 H30F 109(2) . . ?
H30D C303 H30E 107(3) . . ?
H30D C303 H30F 108(3) . . ?
H30E C303 H30F 104(3) . . ?
C100 C102 H10D 109.7(18) . . ?
C100 C102 H10E 112(2) . . ?
C100 C102 H10F 109.6(19) . . ?
H10D C102 H10E 108(3) . . ?
H10D C102 H10F 107(3) . . ?
H10E C102 H10F 110(3) . . ?
Nd1 C11 H11 130(2) . . ?
C10 C11 Nd1 74.60(18) . . ?
C10 C11 H11 117(2) . . ?
C12 C11 Nd1 74.29(18) . . ?
C12 C11 C10 134.4(3) . . ?
C12 C11 H11 109(2) . . ?
C300 C301 H30G 111.1(19) . . ?
C300 C301 H30H 111(2) . . ?
C300 C301 H30I 110.1(19) . . ?
H30G C301 H30H 109(3) . . ?
H30G C301 H30I 107(3) . . ?
H30H C301 H30I 109(3) . . ?
Nd1 C8 H8 130(2) . . ?
C7 C8 Nd1 74.91(17) . . ?
C7 C8 C9 134.8(3) . . ?
C7 C8 H8 112(2) . . ?
C9 C8 Nd1 74.49(18) . . ?
C9 C8 H8 113(2) . . ?
Nd1 C12 H12 130(2) . . ?
C13 C12 Nd1 75.17(19) . . ?
C13 C12 H12 112.3(19) . . ?
C11 C12 Nd1 74.67(19) . . ?
C11 C12 C13 134.7(3) . . ?
C11 C12 H12 113(2) . . ?
C100 C103 H10G 112(2) . . ?
C100 C103 H10H 110(2) . . ?
C100 C103 H10I 114(2) . . ?
H10G C103 H10H 106(3) . . ?
H10G C103 H10I 109(3) . . ?
H10H C103 H10I 106(3) . . ?
C400 C403 H40G 110.0(19) . . ?
C400 C403 H40H 113(2) . . ?
C400 C403 H40I 111(2) . . ?
H40G C403 H40H 105(3) . . ?
H40G C403 H40I 110(3) . . ?
H40H C403 H40I 107(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 C3 C2 C1 -68.1(2) . . . . ?
Nd1 C3 C300 C302 146.2(2) . . . . ?
Nd1 C3 C300 C303 21.8(3) . . . . ?
Nd1 C3 C300 C301 -96.4(3) . . . . ?
Nd1 C3 C4 C5 67.39(19) . . . . ?
Nd1 C3 C4 C400 -120.0(3) . . . . ?
Nd1 C5 C1 C2 69.05(19) . . . . ?
Nd1 C5 C1 C100 -114.4(3) . . . . ?
Nd1 C5 C4 C3 -68.63(18) . . . . ?
Nd1 C5 C4 C400 117.5(2) . . . . ?
Nd1 C1 C2 C3 69.3(2) . . . . ?
Nd1 C1 C100 C101 -60.9(3) . . . . ?
Nd1 C1 C100 C102 179.98(19) . . . . ?
Nd1 C1 C100 C103 60.6(3) . . . . ?
Nd1 C13 C6 C7 -46.9(4) . . . . ?
Nd1 C13 C12 C11 49.7(4) . . . . ?
Nd1 C10 C9 C8 47.1(4) . . . . ?
Nd1 C10 C11 C12 -48.5(4) . . . . ?
Nd1 C7 C6 C13 46.8(4) . . . . ?
Nd1 C7 C8 C9 -48.8(4) . . . . ?
Nd1 C9 C8 C7 49.0(4) . . . . ?
Nd1 C11 C12 C13 -49.9(4) . . . . ?
C401 C400 C4 Nd1 63.2(3) . . . . ?
C401 C400 C4 C3 163.1(3) . . . . ?
C401 C400 C4 C5 -25.0(4) . . . . ?
C5 C1 C2 Nd1 -69.07(19) . . . . ?
C5 C1 C2 C3 0.2(3) . . . . ?
C5 C1 C100 C101 31.2(4) . . . . ?
C5 C1 C100 C102 -87.9(3) . . . . ?
C5 C1 C100 C103 152.6(3) . . . . ?
C1 C5 C4 Nd1 67.8(2) . . . . ?
C1 C5 C4 C3 -0.8(3) . . . . ?
C1 C5 C4 C400 -174.7(2) . . . . ?
C2 C3 C300 C302 -127.7(3) . . . . ?
C2 C3 C300 C303 107.9(3) . . . . ?
C2 C3 C300 C301 -10.3(4) . . . . ?
C2 C3 C4 Nd1 -66.49(19) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C4 C400 173.6(3) . . . . ?
C2 C1 C100 C101 -153.0(3) . . . . ?
C2 C1 C100 C102 87.9(3) . . . . ?
C2 C1 C100 C103 -31.5(4) . . . . ?
C300 C3 C2 Nd1 -112.8(2) . . . . ?
C300 C3 C2 C1 179.1(2) . . . . ?
C300 C3 C4 Nd1 113.7(3) . . . . ?
C300 C3 C4 C5 -178.9(3) . . . . ?
C300 C3 C4 C400 -6.2(5) . . . . ?
C402 C400 C4 Nd1 -55.9(3) . . . . ?
C402 C400 C4 C3 44.0(4) . . . . ?
C402 C400 C4 C5 -144.1(3) . . . . ?
C100 C1 C2 Nd1 114.4(3) . . . . ?
C100 C1 C2 C3 -176.3(3) . . . . ?
C4 C3 C2 Nd1 67.41(18) . . . . ?
C4 C3 C2 C1 -0.7(3) . . . . ?
C4 C3 C300 C302 52.1(4) . . . . ?
C4 C3 C300 C303 -72.3(4) . . . . ?
C4 C3 C300 C301 169.4(3) . . . . ?
C4 C5 C1 Nd1 -68.7(2) . . . . ?
C4 C5 C1 C2 0.4(3) . . . . ?
C4 C5 C1 C100 176.9(3) . . . . ?
C10 C9 C8 Nd1 -47.0(4) . . . . ?
C10 C9 C8 C7 2.0(7) . . . . ?
C10 C11 C12 Nd1 48.5(4) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C6 C13 C12 Nd1 -47.5(4) . . . . ?
C6 C13 C12 C11 2.2(7) . . . . ?
C6 C7 C8 Nd1 48.7(3) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C9 C10 C11 Nd1 48.1(4) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C11 C10 C9 Nd1 -47.9(4) . . . . ?
C11 C10 C9 C8 -0.8(7) . . . . ?
C8 C7 C6 Nd1 -48.6(3) . . . . ?
C8 C7 C6 C13 -1.9(6) . . . . ?
C12 C13 C6 Nd1 47.1(4) . . . . ?
C12 C13 C6 C7 0.2(7) . . . . ?
C403 C400 C4 Nd1 179.8(2) . . . . ?
C403 C400 C4 C3 -80.2(4) . . . . ?
C403 C400 C4 C5 91.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_cotercpttt
_database_code_depnum_ccdc_archive 'CCDC 2170516'
loop_
_audit_author_name
_audit_author_address
'Moritz Bernhardt'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H37 Er'
_chemical_formula_sum            'C25 H37 Er'
_chemical_formula_weight         504.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.1016(9)
_cell_length_b                   21.6348(19)
_cell_length_c                   10.1842(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.328(4)
_cell_angle_gamma                90
_cell_volume                     2196.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    101.96
_cell_measurement_theta_max      32.948
_cell_measurement_theta_min      2.249
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.515
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_T_max  0.4364
_exptl_absorpt_correction_T_min  0.2890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0725 before and 0.0514 after correction. The Ratio of minimum to maximum transmission is 0.6622. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41560
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.883
_diffrn_ambient_temperature      101.96
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4557
_reflns_number_total             5031
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+1.4730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C12 \\sim C13-C6 \\sim C7-C8 \\sim C9-C10
 with sigma of 0.02
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C1
 with sigma of 0.02
3. Restrained planarity
 C11, C12, C13, C6, C7, C8, C9
 with sigma of 0.1
 C1, C2, C3, C4, C5
 with sigma of 0.1
4. Rigid bond restraints
 C8, C9, C10, C11, C12, C13, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Er01 Er 0.19101(2) 0.66510(2) 0.23575(2) 0.01270(4) Uani 1 1 d . . . . .
C4 C 0.3914(2) 0.59340(10) 0.3384(2) 0.0122(4) Uani 1 1 d D U . . .
C2 C 0.1787(2) 0.55930(9) 0.3529(2) 0.0115(4) Uani 1 1 d D U . . .
H2 H 0.097(2) 0.5379(11) 0.336(2) 0.014 Uiso 1 1 d R . . . .
C3 C 0.2864(2) 0.55160(10) 0.2798(2) 0.0128(4) Uani 1 1 d D U . . .
C5 C 0.3427(2) 0.62383(10) 0.4458(2) 0.0121(4) Uani 1 1 d D U . . .
H5 H 0.390(3) 0.6531(11) 0.504(3) 0.015 Uiso 1 1 d R . . . .
C1 C 0.2124(2) 0.60312(10) 0.4558(2) 0.0124(4) Uani 1 1 d D U . . .
C100 C 0.1309(2) 0.61941(10) 0.5647(2) 0.0138(4) Uani 1 1 d . . . . .
C400 C 0.5379(2) 0.60327(10) 0.3192(2) 0.0174(5) Uani 1 1 d . . . . .
C103 C 0.1675(3) 0.57364(12) 0.6801(2) 0.0200(5) Uani 1 1 d . . . . .
H10A H 0.152(3) 0.5310(14) 0.653(3) 0.030 Uiso 1 1 d R . . . .
H10B H 0.119(3) 0.5828(13) 0.749(3) 0.030 Uiso 1 1 d R . . . .
H10C H 0.255(3) 0.5769(13) 0.716(3) 0.030 Uiso 1 1 d R . . . .
C101 C 0.1635(3) 0.68464(12) 0.6179(2) 0.0189(5) Uani 1 1 d . . . . .
H10D H 0.251(3) 0.6891(13) 0.651(3) 0.028 Uiso 1 1 d R . . . .
H10E H 0.110(3) 0.6939(13) 0.690(3) 0.028 Uiso 1 1 d R . . . .
H10F H 0.141(3) 0.7145(13) 0.550(3) 0.028 Uiso 1 1 d R . . . .
C8 C 0.0469(3) 0.75694(11) 0.2734(2) 0.0228(5) Uani 1 1 d D U . . .
H8 H 0.008(3) 0.7684(12) 0.343(3) 0.027 Uiso 1 1 d R . . . .
C10 C -0.0211(2) 0.68315(11) 0.0719(2) 0.0216(5) Uani 1 1 d D U . . .
H10 H -0.093(3) 0.6579(12) 0.046(3) 0.026 Uiso 1 1 d R . . . .
C402 C 0.5891(3) 0.66644(11) 0.3740(3) 0.0215(5) Uani 1 1 d . . . . .
H40A H 0.534(3) 0.7004(13) 0.335(3) 0.032 Uiso 1 1 d R . . . .
H40B H 0.680(3) 0.6731(12) 0.356(3) 0.032 Uiso 1 1 d R . . . .
H40C H 0.597(3) 0.6702(12) 0.468(3) 0.032 Uiso 1 1 d R . . . .
C300 C 0.2794(2) 0.50217(10) 0.1685(2) 0.0158(4) Uani 1 1 d . . . . .
C301 C 0.2686(3) 0.53046(12) 0.0286(2) 0.0217(5) Uani 1 1 d . . . . .
H30A H 0.184(3) 0.5525(13) 0.002(3) 0.033 Uiso 1 1 d R . . . .
H30B H 0.267(3) 0.4979(13) -0.034(3) 0.033 Uiso 1 1 d R . . . .
H30C H 0.342(3) 0.5578(13) 0.020(3) 0.033 Uiso 1 1 d R . . . .
C12 C 0.2142(3) 0.69795(11) 0.0040(2) 0.0226(5) Uani 1 1 d D U . . .
H12 H 0.260(3) 0.6796(13) -0.054(3) 0.027 Uiso 1 1 d R . . . .
C401 C 0.5618(3) 0.60168(13) 0.1738(3) 0.0255(6) Uani 1 1 d . . . . .
H40D H 0.538(3) 0.5643(14) 0.129(3) 0.038 Uiso 1 1 d R . . . .
H40E H 0.657(3) 0.6095(14) 0.171(3) 0.038 Uiso 1 1 d R . . . .
H40F H 0.512(3) 0.6336(15) 0.119(3) 0.038 Uiso 1 1 d R . . . .
C403 C 0.6245(3) 0.55412(13) 0.4013(3) 0.0268(6) Uani 1 1 d . . . . .
H40G H 0.617(3) 0.5589(14) 0.497(3) 0.040 Uiso 1 1 d R . . . .
H40H H 0.717(3) 0.5603(13) 0.391(3) 0.040 Uiso 1 1 d R . . . .
H40I H 0.601(3) 0.5126(15) 0.377(3) 0.040 Uiso 1 1 d R . . . .
C9 C -0.0359(2) 0.71666(11) 0.1876(2) 0.0214(5) Uani 1 1 d D U . . .
H9 H -0.116(3) 0.7066(12) 0.217(3) 0.026 Uiso 1 1 d R . . . .
C13 C 0.2981(3) 0.73736(11) 0.0915(2) 0.0224(5) Uani 1 1 d D U . . .
H13 H 0.384(3) 0.7405(12) 0.076(3) 0.027 Uiso 1 1 d R . . . .
C102 C -0.0190(2) 0.61397(12) 0.5129(2) 0.0195(5) Uani 1 1 d . . . . .
H10G H -0.048(3) 0.6397(14) 0.441(3) 0.029 Uiso 1 1 d R . . . .
H10H H -0.068(3) 0.6251(13) 0.581(3) 0.029 Uiso 1 1 d R . . . .
H10I H -0.044(3) 0.5724(13) 0.482(3) 0.029 Uiso 1 1 d R . . . .
C302 C 0.3982(3) 0.45698(12) 0.1927(3) 0.0241(5) Uani 1 1 d . . . . .
H30D H 0.487(3) 0.4759(13) 0.187(3) 0.036 Uiso 1 1 d R . . . .
H30E H 0.383(3) 0.4243(14) 0.121(3) 0.036 Uiso 1 1 d R . . . .
H30F H 0.403(3) 0.4350(13) 0.283(3) 0.036 Uiso 1 1 d R . . . .
C303 C 0.1532(3) 0.46264(13) 0.1658(3) 0.0267(6) Uani 1 1 d . . . . .
H30G H 0.148(3) 0.4413(14) 0.248(3) 0.040 Uiso 1 1 d R . . . .
H30H H 0.150(3) 0.4296(14) 0.098(3) 0.040 Uiso 1 1 d R . . . .
H30I H 0.072(3) 0.4843(14) 0.143(3) 0.040 Uiso 1 1 d R . . . .
C6 C 0.2834(3) 0.77106(11) 0.2073(3) 0.0230(5) Uani 1 1 d D U . . .
H6 H 0.364(3) 0.7885(13) 0.245(3) 0.028 Uiso 1 1 d R . . . .
C7 C 0.1789(3) 0.77914(11) 0.2820(3) 0.0228(5) Uani 1 1 d D U . . .
H7 H 0.205(3) 0.8013(13) 0.354(3) 0.027 Uiso 1 1 d R . . . .
C11 C 0.0822(3) 0.67604(11) -0.0042(2) 0.0224(5) Uani 1 1 d D U . . .
H11 H 0.065(3) 0.6484(13) -0.069(3) 0.027 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er01 C4 2.629(2) . ?
Er01 C2 2.593(2) . ?
Er01 C5 2.580(2) . ?
Er01 C1 2.590(2) . ?
Er01 C8 2.529(2) . ?
Er01 C10 2.524(2) . ?
Er01 C12 2.512(2) . ?
Er01 C9 2.525(2) . ?
Er01 C13 2.507(2) . ?
Er01 C6 2.509(2) . ?
Er01 C7 2.519(2) . ?
Er01 C11 2.523(2) . ?
C4 C3 1.447(3) . ?
C4 C5 1.430(3) . ?
C4 C400 1.538(3) . ?
C2 C3 1.424(3) . ?
C2 C1 1.414(3) . ?
C3 C300 1.551(3) . ?
C5 C1 1.410(3) . ?
C1 C100 1.526(3) . ?
C100 C103 1.535(3) . ?
C100 C101 1.528(3) . ?
C100 C102 1.525(3) . ?
C400 C402 1.534(3) . ?
C400 C401 1.538(3) . ?
C400 C403 1.536(3) . ?
C8 C9 1.409(4) . ?
C8 C7 1.406(4) . ?
C10 C9 1.413(3) . ?
C10 C11 1.406(4) . ?
C300 C301 1.539(3) . ?
C300 C302 1.537(3) . ?
C300 C303 1.532(3) . ?
C12 C13 1.412(4) . ?
C12 C11 1.405(4) . ?
C13 C6 1.414(4) . ?
C6 C7 1.409(4) . ?

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 Er01 C4 52.24(7) . . ?
C5 Er01 C4 31.85(6) . . ?
C5 Er01 C2 51.66(7) . . ?
C5 Er01 C1 31.65(6) . . ?
C1 Er01 C4 53.11(7) . . ?
C1 Er01 C2 31.65(6) . . ?
C8 Er01 C4 145.94(7) . . ?
C8 Er01 C2 123.51(8) . . ?
C8 Er01 C5 115.18(7) . . ?
C8 Er01 C1 104.18(7) . . ?
C10 Er01 C4 150.55(7) . . ?
C10 Er01 C2 109.98(7) . . ?
C10 Er01 C5 158.15(8) . . ?
C10 Er01 C1 126.50(8) . . ?
C10 Er01 C8 62.01(8) . . ?
C10 Er01 C9 32.49(8) . . ?
C12 Er01 C4 110.95(7) . . ?
C12 Er01 C2 134.47(7) . . ?
C12 Er01 C5 138.02(8) . . ?
C12 Er01 C1 162.16(7) . . ?
C12 Er01 C8 93.65(8) . . ?
C12 Er01 C10 62.20(8) . . ?
C12 Er01 C9 85.00(8) . . ?
C12 Er01 C7 85.03(8) . . ?
C12 Er01 C11 32.41(8) . . ?
C9 Er01 C4 162.59(7) . . ?
C9 Er01 C2 111.67(7) . . ?
C9 Er01 C5 135.42(7) . . ?
C9 Er01 C1 110.01(7) . . ?
C9 Er01 C8 32.37(8) . . ?
C13 Er01 C4 102.91(7) . . ?
C13 Er01 C2 151.31(7) . . ?
C13 Er01 C5 116.53(7) . . ?
C13 Er01 C1 147.80(7) . . ?
C13 Er01 C8 84.97(8) . . ?
C13 Er01 C10 85.23(8) . . ?
C13 Er01 C12 32.68(8) . . ?
C13 Er01 C9 94.31(8) . . ?
C13 Er01 C6 32.75(8) . . ?
C13 Er01 C7 62.45(9) . . ?
C13 Er01 C11 62.34(8) . . ?
C6 Er01 C4 107.95(7) . . ?
C6 Er01 C2 154.95(7) . . ?
C6 Er01 C5 103.30(7) . . ?
C6 Er01 C1 126.33(7) . . ?
C6 Er01 C8 62.20(9) . . ?
C6 Er01 C10 94.24(8) . . ?
C6 Er01 C12 62.61(8) . . ?
C6 Er01 C9 85.23(8) . . ?
C6 Er01 C7 32.54(8) . . ?
C6 Er01 C11 85.08(8) . . ?
C7 Er01 C4 124.15(7) . . ?
C7 Er01 C2 140.46(8) . . ?
C7 Er01 C5 102.96(7) . . ?
C7 Er01 C1 110.18(8) . . ?
C7 Er01 C8 32.35(8) . . ?
C7 Er01 C10 84.85(8) . . ?
C7 Er01 C9 62.18(8) . . ?
C7 Er01 C11 93.59(8) . . ?
C11 Er01 C4 128.84(7) . . ?
C11 Er01 C2 118.84(7) . . ?
C11 Er01 C5 160.45(7) . . ?
C11 Er01 C1 148.06(7) . . ?
C11 Er01 C8 84.37(8) . . ?
C11 Er01 C10 32.34(8) . . ?
C11 Er01 C9 62.05(8) . . ?
C3 C4 Er01 74.86(11) . . ?
C3 C4 C400 133.62(19) . . ?
C5 C4 Er01 72.19(11) . . ?
C5 C4 C3 106.44(18) . . ?
C5 C4 C400 119.39(18) . . ?
C400 C4 Er01 124.18(14) . . ?
C3 C2 Er01 76.41(12) . . ?
C1 C2 Er01 74.05(12) . . ?
C1 C2 C3 110.69(18) . . ?
C4 C3 Er01 73.32(12) . . ?
C4 C3 C300 132.52(19) . . ?
C2 C3 Er01 72.08(12) . . ?
C2 C3 C4 106.40(18) . . ?
C2 C3 C300 120.93(18) . . ?
C300 C3 Er01 122.89(13) . . ?
C4 C5 Er01 75.96(12) . . ?
C1 C5 Er01 74.58(12) . . ?
C1 C5 C4 110.50(18) . . ?
C2 C1 Er01 74.30(12) . . ?
C2 C1 C100 126.92(19) . . ?
C5 C1 Er01 73.77(12) . . ?
C5 C1 C2 105.96(18) . . ?
C5 C1 C100 126.81(19) . . ?
C100 C1 Er01 122.04(14) . . ?
C1 C100 C103 108.44(18) . . ?
C1 C100 C101 111.11(18) . . ?
C101 C100 C103 108.27(19) . . ?
C102 C100 C1 110.63(18) . . ?
C102 C100 C103 108.52(19) . . ?
C102 C100 C101 109.79(19) . . ?
C4 C400 C401 115.08(19) . . ?
C402 C400 C4 110.62(18) . . ?
C402 C400 C401 105.9(2) . . ?
C402 C400 C403 106.8(2) . . ?
C403 C400 C4 108.02(19) . . ?
C403 C400 C401 110.1(2) . . ?
C9 C8 Er01 73.66(14) . . ?
C7 C8 Er01 73.43(14) . . ?
C7 C8 C9 135.4(2) . . ?
C9 C10 Er01 73.79(13) . . ?
C11 C10 Er01 73.80(14) . . ?
C11 C10 C9 134.8(2) . . ?
C301 C300 C3 112.97(19) . . ?
C302 C300 C3 112.32(19) . . ?
C302 C300 C301 109.7(2) . . ?
C303 C300 C3 109.71(18) . . ?
C303 C300 C301 105.8(2) . . ?
C303 C300 C302 105.9(2) . . ?
C13 C12 Er01 73.49(14) . . ?
C11 C12 Er01 74.25(14) . . ?
C11 C12 C13 135.1(2) . . ?
C8 C9 Er01 73.96(14) . . ?
C8 C9 C10 134.6(2) . . ?
C10 C9 Er01 73.72(13) . . ?
C12 C13 Er01 73.83(14) . . ?
C12 C13 C6 134.7(2) . . ?
C6 C13 Er01 73.71(14) . . ?
C13 C6 Er01 73.55(14) . . ?
C7 C6 Er01 74.09(14) . . ?
C7 C6 C13 134.7(2) . . ?
C8 C7 Er01 74.22(14) . . ?
C8 C7 C6 135.2(2) . . ?
C6 C7 Er01 73.37(14) . . ?
C10 C11 Er01 73.86(14) . . ?
C12 C11 Er01 73.34(13) . . ?
C12 C11 C10 135.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_cotdycpttt_0m
_database_code_depnum_ccdc_archive 'CCDC 2170518'
loop_
_audit_author_name
_audit_author_address
'Moritz Bernhardt'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H37 Dy'
_chemical_formula_sum            'C25 H37 Dy'
_chemical_formula_weight         500.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.1186(8)
_cell_length_b                   21.6751(17)
_cell_length_c                   10.1771(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.224(3)
_cell_angle_gamma                90
_cell_volume                     2203.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    3.397
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SAFABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1661 before and 0.0944 after correction. The Ratio of minimum to maximum transmission is 0.7449. The Ι/2 correction factor is NOT present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            113975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.197
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      100.02
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5601
_reflns_number_total             6739
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+0.6130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C1
 with sigma of 0.02
 C6-C7 \\sim C7-C8 \\sim C8-C9 \\sim C9-C10 \\sim C10-C11 \\sim C11-C12 \\sim
C12-C13 \\sim C13-C6
 with sigma of 0.02
 C5-H5 \\sim C2-H2
 with sigma of 0.02
 C6-H6 \\sim C7-H7 \\sim C8-H8 \\sim C9-H9 \\sim C10-H10 \\sim C11-H11 \\sim
C12-H12 \\sim C13-H13
 with sigma of 0.02
2. Restrained planarity
 C1, C2, C3, C4, C5
 with sigma of 0.1
 C6, C7, C8, C9, C10, C11, C12, C13
 with sigma of 0.1
3. Rigid bond restraints
 C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7, C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.19097(2) 0.16414(2) 0.23423(2) 0.01172(3) Uani 1 1 d . . . . .
C2 C 0.18028(19) 0.05800(8) 0.35427(19) 0.0110(4) Uani 1 1 d D U . . .
C1 C 0.21335(18) 0.10173(8) 0.45671(19) 0.0109(4) Uani 1 1 d D U . . .
C400 C 0.53906(19) 0.10201(9) 0.3204(2) 0.0153(4) Uani 1 1 d . . . . .
C5 C 0.34299(18) 0.12263(9) 0.44667(19) 0.0110(4) Uani 1 1 d D U . . .
C300 C 0.28060(19) 0.00122(9) 0.16959(19) 0.0137(4) Uani 1 1 d . . . . .
C100 C 0.13095(18) 0.11862(9) 0.56438(19) 0.0117(4) Uani 1 1 d . . . . .
C402 C 0.5886(2) 0.16524(10) 0.3755(3) 0.0212(5) Uani 1 1 d . . . . .
C101 C 0.1629(2) 0.18439(10) 0.6151(2) 0.0180(4) Uani 1 1 d . . . . .
C7 C -0.0360(2) 0.21797(10) 0.1845(2) 0.0207(5) Uani 1 1 d D U . . .
C4 C 0.39228(18) 0.09207(8) 0.34009(19) 0.0109(4) Uani 1 1 d D U . . .
C401 C 0.5621(2) 0.10092(11) 0.1751(2) 0.0230(5) Uani 1 1 d . . . . .
C13 C 0.1795(2) 0.27957(10) 0.2789(2) 0.0221(5) Uani 1 1 d D U . . .
C9 C 0.0812(2) 0.17687(9) -0.0072(2) 0.0214(5) Uani 1 1 d D U . . .
C10 C 0.2133(2) 0.19858(10) 0.0008(2) 0.0212(5) Uani 1 1 d D U . . .
C11 C 0.2983(2) 0.23721(10) 0.0885(2) 0.0212(5) Uani 1 1 d D U . . .
C8 C -0.0219(2) 0.18437(10) 0.0693(2) 0.0214(5) Uani 1 1 d D U . . .
C102 C -0.0187(2) 0.11312(11) 0.5116(2) 0.0184(4) Uani 1 1 d . . . . .
C103 C 0.1660(2) 0.07377(10) 0.6811(2) 0.0190(4) Uani 1 1 d . . . . .
C302 C 0.3999(2) -0.04363(10) 0.1916(3) 0.0218(5) Uani 1 1 d . . . . .
C6 C 0.0470(2) 0.25771(10) 0.2703(2) 0.0221(5) Uani 1 1 d D U . . .
C303 C 0.1553(2) -0.03885(11) 0.1675(3) 0.0245(5) Uani 1 1 d . . . . .
C3 C 0.28816(18) 0.04998(8) 0.28165(19) 0.0108(4) Uani 1 1 d D U . . .
C12 C 0.2835(2) 0.27058(10) 0.2032(2) 0.0218(5) Uani 1 1 d D U . . .
C403 C 0.6260(2) 0.05322(11) 0.4019(3) 0.0247(5) Uani 1 1 d . . . . .
C301 C 0.2687(2) 0.03021(10) 0.0309(2) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.1033(17) 0.0368(9) 0.3428(19) 0.006(5) Uiso 1 1 d D . . . .
H8 H -0.0966(18) 0.1597(9) 0.037(2) 0.018(6) Uiso 1 1 d D . . . .
H5 H 0.385(2) 0.1516(9) 0.501(2) 0.014(6) Uiso 1 1 d D . . . .
H6 H 0.007(2) 0.2710(10) 0.3421(18) 0.019(6) Uiso 1 1 d D . . . .
H11 H 0.3857(16) 0.2397(11) 0.071(2) 0.032(7) Uiso 1 1 d D . . . .
H9 H 0.063(2) 0.1481(9) -0.0782(18) 0.018(6) Uiso 1 1 d D . . . .
H13 H 0.209(2) 0.3029(10) 0.3552(18) 0.027(7) Uiso 1 1 d D . . . .
H7 H -0.1158(17) 0.2107(10) 0.215(2) 0.023(6) Uiso 1 1 d D . . . .
H12 H 0.3624(17) 0.2911(9) 0.242(2) 0.019(6) Uiso 1 1 d D . . . .
H10 H 0.260(2) 0.1799(10) -0.060(2) 0.026(7) Uiso 1 1 d D . . . .
H40D H 0.510(2) 0.1312(11) 0.123(2) 0.022(6) Uiso 1 1 d . . . . .
H10A H 0.109(2) 0.1928(10) 0.681(2) 0.017(6) Uiso 1 1 d . . . . .
H10G H 0.119(2) 0.0831(10) 0.749(2) 0.017(6) Uiso 1 1 d . . . . .
H30G H 0.339(2) 0.0575(10) 0.017(2) 0.014(6) Uiso 1 1 d . . . . .
H30D H 0.074(2) -0.0152(10) 0.150(2) 0.019(6) Uiso 1 1 d . . . . .
H40A H 0.533(2) 0.1991(10) 0.335(2) 0.020(6) Uiso 1 1 d . . . . .
H10D H -0.073(2) 0.1247(10) 0.578(2) 0.016(6) Uiso 1 1 d . . . . .
H30A H 0.408(2) -0.0622(10) 0.276(2) 0.021(6) Uiso 1 1 d . . . . .
H10H H 0.257(2) 0.0776(10) 0.718(2) 0.026(7) Uiso 1 1 d . . . . .
H40G H 0.619(2) 0.0564(11) 0.498(3) 0.034(7) Uiso 1 1 d . . . . .
H40E H 0.538(2) 0.0631(12) 0.129(3) 0.036(7) Uiso 1 1 d . . . . .
H40H H 0.602(2) 0.0116(12) 0.375(2) 0.030(7) Uiso 1 1 d . . . . .
H10B H 0.140(2) 0.2136(11) 0.541(2) 0.026(6) Uiso 1 1 d . . . . .
H30H H 0.263(2) -0.0010(11) -0.040(2) 0.024(6) Uiso 1 1 d . . . . .
H30B H 0.386(2) -0.0768(10) 0.123(2) 0.022(6) Uiso 1 1 d . . . . .
H10C H 0.250(3) 0.1892(11) 0.651(2) 0.029(7) Uiso 1 1 d . . . . .
H30E H 0.147(2) -0.0588(11) 0.251(3) 0.026(7) Uiso 1 1 d . . . . .
H10E H -0.045(2) 0.0705(11) 0.481(2) 0.023(6) Uiso 1 1 d . . . . .
H30I H 0.188(2) 0.0518(11) 0.004(2) 0.024(6) Uiso 1 1 d . . . . .
H10F H -0.045(2) 0.1378(12) 0.439(3) 0.028(7) Uiso 1 1 d . . . . .
H30C H 0.485(3) -0.0224(11) 0.188(2) 0.034(7) Uiso 1 1 d . . . . .
H40B H 0.679(3) 0.1752(11) 0.354(3) 0.035(7) Uiso 1 1 d . . . . .
H40I H 0.720(3) 0.0587(11) 0.389(3) 0.034(7) Uiso 1 1 d . . . . .
H30F H 0.153(2) -0.0695(11) 0.099(3) 0.032(7) Uiso 1 1 d . . . . .
H40C H 0.594(3) 0.1662(10) 0.470(3) 0.031(7) Uiso 1 1 d . . . . .
H10I H 0.148(2) 0.0308(11) 0.654(2) 0.027(7) Uiso 1 1 d . . . . .
H40F H 0.656(3) 0.1088(11) 0.175(3) 0.036(7) Uiso 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
Dy1 C2 2.6152(18) . ?
Dy1 C1 2.6160(18) . ?
Dy1 C5 2.6046(19) . ?
Dy1 C7 2.553(2) . ?
Dy1 C4 2.6546(18) . ?
Dy1 C13 2.549(2) . ?
Dy1 C9 2.544(2) . ?
Dy1 C10 2.535(2) . ?
Dy1 C11 2.530(2) . ?
Dy1 C8 2.547(2) . ?
Dy1 C6 2.558(2) . ?
Dy1 C12 2.528(2) . ?
C2 C1 1.409(3) . ?
C2 C3 1.424(3) . ?
C1 C5 1.407(3) . ?
C1 C100 1.524(3) . ?
C400 C402 1.534(3) . ?
C400 C4 1.545(3) . ?
C400 C401 1.533(3) . ?
C400 C403 1.532(3) . ?
C5 C4 1.427(3) . ?
C300 C302 1.538(3) . ?
C300 C303 1.534(3) . ?
C300 C3 1.548(3) . ?
C300 C301 1.532(3) . ?
C100 C101 1.533(3) . ?
C100 C102 1.528(3) . ?
C100 C103 1.532(3) . ?
C7 C8 1.406(3) . ?
C7 C6 1.405(3) . ?
C4 C3 1.447(2) . ?
C13 C6 1.412(3) . ?
C13 C12 1.413(3) . ?
C9 C10 1.408(3) . ?
C9 C8 1.407(3) . ?
C10 C11 1.411(3) . ?
C11 C12 1.402(3) . ?

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 Dy1 C1 31.25(6) . . ?
C2 Dy1 C4 51.63(6) . . ?
C1 Dy1 C4 52.42(6) . . ?
C5 Dy1 C2 51.06(6) . . ?
C5 Dy1 C1 31.27(6) . . ?
C5 Dy1 C4 31.48(6) . . ?
C7 Dy1 C2 113.03(6) . . ?
C7 Dy1 C1 110.99(6) . . ?
C7 Dy1 C5 135.66(7) . . ?
C7 Dy1 C4 163.07(7) . . ?
C7 Dy1 C6 31.92(7) . . ?
C13 Dy1 C2 140.69(7) . . ?
C13 Dy1 C1 110.69(7) . . ?
C13 Dy1 C5 103.22(7) . . ?
C13 Dy1 C7 61.43(7) . . ?
C13 Dy1 C4 123.99(6) . . ?
C13 Dy1 C6 32.10(7) . . ?
C9 Dy1 C2 120.14(6) . . ?
C9 Dy1 C1 148.85(6) . . ?
C9 Dy1 C5 161.36(6) . . ?
C9 Dy1 C7 61.27(7) . . ?
C9 Dy1 C4 130.07(6) . . ?
C9 Dy1 C13 92.33(7) . . ?
C9 Dy1 C8 32.09(7) . . ?
C9 Dy1 C6 83.23(7) . . ?
C10 Dy1 C2 135.52(6) . . ?
C10 Dy1 C1 162.78(6) . . ?
C10 Dy1 C5 138.61(7) . . ?
C10 Dy1 C7 83.81(7) . . ?
C10 Dy1 C4 112.07(6) . . ?
C10 Dy1 C13 83.77(7) . . ?
C10 Dy1 C9 32.18(7) . . ?
C10 Dy1 C8 61.63(7) . . ?
C10 Dy1 C6 92.27(7) . . ?
C11 Dy1 C2 151.42(7) . . ?
C11 Dy1 C1 147.68(6) . . ?
C11 Dy1 C5 116.79(7) . . ?
C11 Dy1 C7 93.14(7) . . ?
C11 Dy1 C4 103.45(6) . . ?
C11 Dy1 C13 61.72(7) . . ?
C11 Dy1 C9 61.85(7) . . ?
C11 Dy1 C10 32.36(7) . . ?
C11 Dy1 C8 84.45(7) . . ?
C11 Dy1 C6 84.02(7) . . ?
C8 Dy1 C2 111.42(6) . . ?
C8 Dy1 C1 127.30(7) . . ?
C8 Dy1 C5 158.56(7) . . ?
C8 Dy1 C7 32.01(7) . . ?
C8 Dy1 C4 151.82(6) . . ?
C8 Dy1 C13 83.73(7) . . ?
C8 Dy1 C6 61.13(7) . . ?
C6 Dy1 C2 124.28(7) . . ?
C6 Dy1 C1 104.95(7) . . ?
C6 Dy1 C5 115.40(7) . . ?
C6 Dy1 C4 145.69(6) . . ?
C12 Dy1 C2 154.80(7) . . ?
C12 Dy1 C1 126.68(7) . . ?
C12 Dy1 C5 103.74(7) . . ?
C12 Dy1 C7 84.12(7) . . ?
C12 Dy1 C4 108.20(6) . . ?
C12 Dy1 C13 32.31(7) . . ?
C12 Dy1 C9 83.90(7) . . ?
C12 Dy1 C10 61.57(7) . . ?
C12 Dy1 C11 32.17(7) . . ?
C12 Dy1 C8 92.96(7) . . ?
C12 Dy1 C6 61.66(7) . . ?
C1 C2 Dy1 74.40(10) . . ?
C1 C2 C3 110.81(16) . . ?
C3 C2 Dy1 76.84(10) . . ?
C2 C1 Dy1 74.34(11) . . ?
C2 C1 C100 126.95(16) . . ?
C5 C1 Dy1 73.92(11) . . ?
C5 C1 C2 106.05(16) . . ?
C5 C1 C100 126.78(17) . . ?
C100 C1 Dy1 121.11(12) . . ?
C402 C400 C4 109.97(16) . . ?
C401 C400 C402 105.97(18) . . ?
C401 C400 C4 114.89(17) . . ?
C403 C400 C402 107.05(18) . . ?
C403 C400 C4 108.30(17) . . ?
C403 C400 C401 110.39(18) . . ?
C1 C5 Dy1 74.81(11) . . ?
C1 C5 C4 110.44(16) . . ?
C4 C5 Dy1 76.19(11) . . ?
C302 C300 C3 112.29(16) . . ?
C303 C300 C302 105.77(18) . . ?
C303 C300 C3 109.87(16) . . ?
C301 C300 C302 109.74(17) . . ?
C301 C300 C303 106.05(18) . . ?
C301 C300 C3 112.71(16) . . ?
C1 C100 C101 110.79(16) . . ?
C1 C100 C102 110.73(16) . . ?
C1 C100 C103 108.62(16) . . ?
C102 C100 C101 109.56(16) . . ?
C102 C100 C103 108.46(17) . . ?
C103 C100 C101 108.61(17) . . ?
C8 C7 Dy1 73.74(12) . . ?
C6 C7 Dy1 74.23(12) . . ?
C6 C7 C8 134.8(2) . . ?
C400 C4 Dy1 123.80(12) . . ?
C5 C4 Dy1 72.33(10) . . ?
C5 C4 C400 119.60(16) . . ?
C5 C4 C3 106.55(16) . . ?
C3 C4 Dy1 75.14(10) . . ?
C3 C4 C400 133.32(16) . . ?
C6 C13 Dy1 74.31(12) . . ?
C6 C13 C12 134.6(2) . . ?
C12 C13 Dy1 73.04(12) . . ?
C10 C9 Dy1 73.53(12) . . ?
C8 C9 Dy1 74.05(12) . . ?
C8 C9 C10 135.3(2) . . ?
C9 C10 Dy1 74.28(13) . . ?
C9 C10 C11 135.4(2) . . ?
C11 C10 Dy1 73.65(12) . . ?
C10 C11 Dy1 73.99(12) . . ?
C12 C11 Dy1 73.83(12) . . ?
C12 C11 C10 134.2(2) . . ?
C7 C8 Dy1 74.25(12) . . ?
C7 C8 C9 134.8(2) . . ?
C9 C8 Dy1 73.86(12) . . ?
C7 C6 Dy1 73.86(12) . . ?
C7 C6 C13 135.3(2) . . ?
C13 C6 Dy1 73.59(12) . . ?
C2 C3 Dy1 71.99(10) . . ?
C2 C3 C300 120.96(16) . . ?
C2 C3 C4 106.14(16) . . ?
C300 C3 Dy1 121.66(12) . . ?
C4 C3 Dy1 73.37(10) . . ?
C4 C3 C300 132.84(16) . . ?
C13 C12 Dy1 74.64(12) . . ?
C11 C12 Dy1 74.00(12) . . ?
C11 C12 C13 135.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_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_cotndcpst_0m
_database_code_depnum_ccdc_archive 'CCDC 2170517'
loop_
_audit_author_name
_audit_author_address
'Moritz Bernhardt'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C F3 Nd2 O3 S), 2(K), 4(C10 H15), 4(C8 H8), 4(C7 H8)'
_chemical_formula_sum            'C102 H124 F6 K2 Nd4 O6 S2'
_chemical_formula_weight         2279.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   21.4669(14)
_cell_length_b                   18.3458(12)
_cell_length_c                   25.0418(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.7174(13)
_cell_angle_gamma                90
_cell_volume                     9690.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0753 before and 0.0525 after correction. The Ratio of minimum to maximum transmission is 0.8245. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            178690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.149
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16012
_reflns_number_total             22184
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         22184
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+48.4660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C34 = C35-C36 = C36-C37 = C37-C38 = C38-C9AA = C9AA-C32 = C8-C9 = C9-C10 =
  C11-C10 = C11-C12 = C12-C13 = C13-C6 = C6-C7 = C7-C8
 1.41 with sigma of 0.002
3. Rigid bond restraints
 C0BA, C8AA, C0AA, C7AA, C3BA, C1BA, C4BA, C2BA, C5CA, C6CA, C4CA, C2CA, C3CA,
 C8BA, C5BA, C6BA
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C0BA) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C7AA) \\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C1BA) \\sim Ueq,
Uanis(C4BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq, Uanis(C5CA) \\sim Ueq,
Uanis(C6CA) \\sim Ueq, Uanis(C4CA) \\sim Ueq, Uanis(C2CA) \\sim Ueq,
Uanis(C3CA) \\sim Ueq, Uanis(C8BA) \\sim Ueq, Uanis(C5BA) \\sim Ueq,
Uanis(C6BA) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C5AA) = Uanis(C7BA) = Uanis(C2AA) = Uanis(C1AA) = Uanis(C3AA) =
Uanis(C4AA) = Uanis(C9BA) = Uanis(C0CA) = Uanis(C50) = Uanis(C1CA) = Uanis(C45)
= Uanis(C49) = Uanis(C47) = Uanis(C46) = Uanis(C48) = Uanis(C44)
5. Rigid body (RIGU) restrains
 C0BA, C8AA, C0AA, C7AA, C3BA, C1BA, C4BA, C2BA, C5CA, C6CA, C4CA, C2CA, C3CA,
 C8BA, C5BA, C6BA
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C103)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C102)=Sof(C1J)=Sof(H1J)=Sof(C100)=
 Sof(H100)=Sof(C106)=Sof(H106)=Sof(C105)=Sof(H105)=Sof(C104)=Sof(H104)=1-FVAR(1)
 Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=
 Sof(H1D)=Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C101)=Sof(H101)=FVAR(1)
 Sof(C50)=Sof(H50)=Sof(C1CA)=Sof(H1CA)=Sof(C45)=Sof(H45)=Sof(C49)=Sof(H49)=
 Sof(C47)=Sof(H47)=Sof(C46)=Sof(H46)=Sof(C48)=Sof(H48)=Sof(C44)=Sof(H44)=1-
 FVAR(2)
 Sof(C5AA)=Sof(H5AD)=Sof(C7BA)=Sof(H7BA)=Sof(C2AA)=Sof(H2AD)=Sof(C1AA)=
 Sof(H1AD)=Sof(C3AA)=Sof(H3AD)=Sof(C4AA)=Sof(H4AD)=Sof(C9BA)=Sof(H9BA)=
 Sof(C0CA)=Sof(H0CA)=FVAR(2)
 Sof(C5CA)=Sof(H5CA)=Sof(C6CA)=Sof(H6CA)=Sof(C4CA)=Sof(H4CA)=Sof(C2CA)=
 Sof(H2CA)=Sof(C3CA)=Sof(H3CA)=Sof(C8BA)=Sof(H8BA)=Sof(C5BA)=Sof(H5BA)=
 Sof(C6BA)=Sof(H6BA)=1-FVAR(3)
 Sof(C0BA)=Sof(H0BA)=Sof(C8AA)=Sof(H8AA)=Sof(C0AA)=Sof(H0AA)=Sof(C7AA)=
 Sof(H7AA)=Sof(C3BA)=Sof(H3BA)=Sof(C1BA)=Sof(H1BA)=Sof(C4BA)=Sof(H4BA)=
 Sof(C2BA)=Sof(H2BA)=FVAR(3)
7.a Free rotating group:
 C103(C102,C1J,C100,C106,C105,C104), C6AA(C1B,C1C,C1D,C1E,C1F,C101)
7.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C8(H8), C6(H6), C13(H13), C127(H127), C124(H124),
 C126(H126), C125(H125), C109(H109), C110(H110), C120(H120), C119(H119),
 C118(H118), C117(H117), C112(H112), C111(H111), C113(H113), C116(H116),
 C123(H123), C9AA(H9AA), C37(H37), C35(H35), C36(H36), C32(H32), C33(H33),
 C1J(H1J), C100(H100), C106(H106), C105(H105), C104(H104), C1C(H1C), C1D(H1D),
 C1E(H1E), C1F(H1F), C101(H101), C5AA(H5AD), C7BA(H7BA), C2AA(H2AD), C1AA(H1AD),
  C3AA(H3AD), C4AA(H4AD), C9BA(H9BA), C0CA(H0CA), C50(H50), C1CA(H1CA),
 C45(H45), C49(H49), C47(H47), C46(H46), C48(H48), C44(H44), C0BA(H0BA),
 C8AA(H8AA), C0AA(H0AA), C7AA(H7AA), C3BA(H3BA), C1BA(H1BA), C4BA(H4BA),
 C2BA(H2BA), C5CA(H5CA), C6CA(H6CA), C4CA(H4CA), C2CA(H2CA), C3CA(H3CA),
 C8BA(H8BA), C5BA(H5BA), C6BA(H6BA)
7.c Idealised Me refined as rotating group:
 C30A(H30A,H30B,H30C), C29A(H29A,H29B,H29C), C31A(H31A,H31B,H31C), C28A(H28A,
 H28B,H28C), C27A(H27A,H27B,H27C), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC),
 C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC), C1A(H1AA,H1AB,H1AC), C39A(H39A,H39B,
 H39C), C43A(H43A,H43B,H43C), C16A(H16A,H16B,H16C), C14A(H14A,H14B,H14C),
 C15A(H15A,H15B,H15C), C17A(H17A,H17B,H17C), C40A(H40A,H40B,H40C), C42A(H42A,
 H42B,H42C), C18A(H18A,H18B,H18C), C41A(H41A,H41B,H41C), C107(H10A,H10B,H10C),
 C114(H11A,H11B,H11C), C121(H12A,H12B,H12C), C103(H10D,H10E,H10F), C6AA(H6AA,
 H6AB,H6AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Nd3 Nd 0.72661(2) 0.21440(2) 0.73014(2) 0.01671(6) Uani 1 1 d . . . . .
Nd4 Nd 0.67072(2) 0.04709(2) 0.51866(2) 0.01814(6) Uani 1 1 d . . . . .
K7 K 0.83746(6) 0.37480(6) 0.64443(4) 0.0258(2) Uani 1 1 d . . . . .
C30 C 0.7578(2) 0.1190(3) 0.81472(18) 0.0194(10) Uani 1 1 d . . . . .
C27 C 0.7061(2) 0.2223(3) 0.83494(19) 0.0214(10) Uani 1 1 d . . . . .
C29 C 0.6922(2) 0.1091(3) 0.79559(18) 0.0198(10) Uani 1 1 d . . . . .
C30A C 0.8096(2) 0.0642(3) 0.8133(2) 0.0271(11) Uani 1 1 d . . . . .
H30A H 0.814724 0.056593 0.775618 0.041 Uiso 1 1 calc R U . . .
H30B H 0.798357 0.017896 0.828599 0.041 Uiso 1 1 calc R U . . .
H30C H 0.849458 0.082318 0.834755 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6597(2) 0.1725(3) 0.80787(18) 0.0200(10) Uani 1 1 d . . . . .
C29A C 0.6586(2) 0.0397(3) 0.77414(19) 0.0220(10) Uani 1 1 d . . . . .
H29A H 0.630559 0.049646 0.739302 0.033 Uiso 1 1 calc R U . . .
H29B H 0.633375 0.021698 0.800242 0.033 Uiso 1 1 calc R U . . .
H29C H 0.689932 0.002850 0.768959 0.033 Uiso 1 1 calc R U . . .
C31A C 0.8286(3) 0.2179(3) 0.8701(2) 0.0289(12) Uani 1 1 d . . . . .
H31A H 0.862808 0.205575 0.850621 0.043 Uiso 1 1 calc R U . . .
H31B H 0.837345 0.195891 0.906343 0.043 Uiso 1 1 calc R U . . .
H31C H 0.825882 0.270951 0.873419 0.043 Uiso 1 1 calc R U . . .
C28A C 0.5887(2) 0.1817(3) 0.7985(2) 0.0268(11) Uani 1 1 d . . . . .
H28A H 0.578410 0.231582 0.807876 0.040 Uiso 1 1 calc R U . . .
H28B H 0.570690 0.147172 0.821401 0.040 Uiso 1 1 calc R U . . .
H28C H 0.570757 0.172307 0.760215 0.040 Uiso 1 1 calc R U . . .
C27A C 0.6934(3) 0.2944(3) 0.8594(2) 0.0301(12) Uani 1 1 d . . . . .
H27A H 0.729630 0.326938 0.859674 0.045 Uiso 1 1 calc R U . . .
H27B H 0.686912 0.286848 0.896759 0.045 Uiso 1 1 calc R U . . .
H27C H 0.655258 0.316377 0.837813 0.045 Uiso 1 1 calc R U . . .
C31 C 0.7667(2) 0.1890(3) 0.83896(19) 0.0221(10) Uani 1 1 d . . . . .
Nd2 Nd 0.26722(2) 0.17691(2) 0.76840(2) 0.01782(6) Uani 1 1 d . . . . .
Nd1 Nd 0.32116(2) 0.01099(2) 0.98122(2) 0.01996(7) Uani 1 1 d . . . . .
C2 C 0.3380(2) 0.1372(3) 0.69376(19) 0.0187(10) Uani 1 1 d . . . . .
C9 C 0.2708(2) 0.3189(3) 0.79021(15) 0.0258(11) Uani 1 1 d D . . . .
C2A C 0.4087(3) 0.1481(3) 0.7073(2) 0.0308(12) Uani 1 1 d . . . . .
H2AA H 0.418178 0.200167 0.712233 0.046 Uiso 1 1 calc R U . . .
H2AB H 0.428050 0.129219 0.677567 0.046 Uiso 1 1 calc R U . . .
H2AC H 0.426027 0.121890 0.740902 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2408(2) 0.0818(3) 0.68287(18) 0.0196(10) Uani 1 1 d . . . . .
C3A C 0.3390(2) 0.0030(3) 0.72616(19) 0.0217(10) Uani 1 1 d . . . . .
H3AA H 0.364022 0.012144 0.762425 0.033 Uiso 1 1 calc R U . . .
H3AB H 0.367029 -0.013659 0.701910 0.033 Uiso 1 1 calc R U . . .
H3AC H 0.307158 -0.034588 0.728503 0.033 Uiso 1 1 calc R U . . .
C1 C 0.2931(3) 0.1859(3) 0.66532(19) 0.0233(11) Uani 1 1 d . . . . .
C11 C 0.2679(2) 0.2313(2) 0.87140(18) 0.0257(11) Uani 1 1 d D . . . .
H11 H 0.292819 0.225753 0.906727 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1638(2) 0.2633(2) 0.74080(18) 0.0259(11) Uani 1 1 d D . . . .
C10 C 0.2911(2) 0.2872(2) 0.84176(16) 0.0282(12) Uani 1 1 d D . . . .
H10 H 0.329148 0.308292 0.860937 0.034 Uiso 1 1 calc R U . . .
C12 C 0.21700(19) 0.1816(3) 0.86162(17) 0.0264(11) Uani 1 1 d D . . . .
C5A C 0.1713(3) 0.1807(3) 0.6260(2) 0.0294(12) Uani 1 1 d . . . . .
H5AA H 0.136783 0.171727 0.645822 0.044 Uiso 1 1 calc R U . . .
H5AB H 0.162167 0.155899 0.590772 0.044 Uiso 1 1 calc R U . . .
H5AC H 0.175301 0.233218 0.620307 0.044 Uiso 1 1 calc R U . . .
C8 C 0.21698(19) 0.3099(3) 0.74887(18) 0.0281(12) Uani 1 1 d D . . . .
H8 H 0.216407 0.342963 0.719602 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3063(2) 0.0723(3) 0.70406(17) 0.0172(9) Uani 1 1 d . . . . .
C6 C 0.1441(2) 0.2029(2) 0.76827(16) 0.0255(11) Uani 1 1 d D . . . .
H6 H 0.107104 0.180556 0.748324 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2326(2) 0.1518(3) 0.65862(19) 0.0222(10) Uani 1 1 d . . . . .
C13 C 0.1663(2) 0.1679(3) 0.81828(15) 0.0283(12) Uani 1 1 d D . . . .
H13 H 0.141902 0.126334 0.823971 0.034 Uiso 1 1 calc R U . . .
C4A C 0.1897(2) 0.0257(3) 0.6818(2) 0.0279(12) Uani 1 1 d . . . . .
H4AA H 0.194543 0.001963 0.717382 0.042 Uiso 1 1 calc R U . . .
H4AB H 0.192981 -0.010966 0.653946 0.042 Uiso 1 1 calc R U . . .
H4AC H 0.148084 0.049353 0.673270 0.042 Uiso 1 1 calc R U . . .
C1A C 0.3077(3) 0.2587(3) 0.6425(2) 0.0323(13) Uani 1 1 d . . . . .
H1AA H 0.268784 0.287865 0.634346 0.048 Uiso 1 1 calc R U . . .
H1AB H 0.324419 0.251207 0.609057 0.048 Uiso 1 1 calc R U . . .
H1AC H 0.339236 0.284461 0.669167 0.048 Uiso 1 1 calc R U . . .
K1 K 0.15448(5) 0.33934(6) 0.85311(4) 0.0240(2) Uani 1 1 d . . . . .
C41 C 0.6793(2) -0.0974(3) 0.54284(19) 0.0237(11) Uani 1 1 d . . . . .
C42 C 0.7407(3) -0.0797(3) 0.53321(19) 0.0241(11) Uani 1 1 d . . . . .
C39A C 0.7412(3) 0.0202(3) 0.66343(19) 0.0252(11) Uani 1 1 d . . . . .
H39A H 0.701818 0.028854 0.676990 0.038 Uiso 1 1 calc R U . . .
H39B H 0.760473 0.066978 0.656962 0.038 Uiso 1 1 calc R U . . .
H39C H 0.770623 -0.007756 0.690412 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3144(2) -0.1347(3) 0.9594(2) 0.0241(11) Uani 1 1 d . . . . .
C16 C 0.3239(2) -0.0997(3) 0.9103(2) 0.0222(10) Uani 1 1 d . . . . .
C40 C 0.6714(2) -0.0621(3) 0.59132(19) 0.0200(10) Uani 1 1 d . . . . .
C14 C 0.2239(2) -0.0713(3) 0.92466(19) 0.0217(10) Uani 1 1 d . . . . .
C43A C 0.8359(2) -0.0027(3) 0.5833(2) 0.0299(12) Uani 1 1 d . . . . .
H43A H 0.863846 -0.032674 0.609998 0.045 Uiso 1 1 calc R U . . .
H43B H 0.836233 0.047612 0.596457 0.045 Uiso 1 1 calc R U . . .
H43C H 0.850915 -0.003741 0.548640 0.045 Uiso 1 1 calc R U . . .
C16A C 0.3825(3) -0.1063(3) 0.8857(2) 0.0296(12) Uani 1 1 d . . . . .
H16A H 0.376656 -0.078593 0.851679 0.044 Uiso 1 1 calc R U . . .
H16B H 0.389897 -0.157734 0.878247 0.044 Uiso 1 1 calc R U . . .
H16C H 0.419029 -0.086980 0.911089 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2530(2) -0.1182(3) 0.96725(18) 0.0227(11) Uani 1 1 d . . . . .
C14A C 0.1569(3) -0.0443(4) 0.9159(2) 0.0341(13) Uani 1 1 d . . . . .
H14A H 0.129139 -0.079095 0.893159 0.051 Uiso 1 1 calc R U . . .
H14B H 0.154230 0.003225 0.897733 0.051 Uiso 1 1 calc R U . . .
H14C H 0.143467 -0.039371 0.951044 0.051 Uiso 1 1 calc R U . . .
C15A C 0.2524(3) -0.0199(3) 0.83623(19) 0.0267(11) Uani 1 1 d . . . . .
H15A H 0.291995 -0.007342 0.824220 0.040 Uiso 1 1 calc R U . . .
H15B H 0.229077 0.024722 0.841092 0.040 Uiso 1 1 calc R U . . .
H15C H 0.226486 -0.050822 0.808799 0.040 Uiso 1 1 calc R U . . .
C43 C 0.7694(2) -0.0324(3) 0.57518(19) 0.0217(10) Uani 1 1 d . . . . .
C17A C 0.3610(3) -0.1845(3) 0.9936(2) 0.0336(13) Uani 1 1 d . . . . .
H17A H 0.348340 -0.235246 0.985749 0.050 Uiso 1 1 calc R U . . .
H17B H 0.361800 -0.174241 1.032146 0.050 Uiso 1 1 calc R U . . .
H17C H 0.403327 -0.176468 0.985306 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7267(2) -0.0220(3) 0.61128(19) 0.0193(10) Uani 1 1 d . . . . .
C40A C 0.6133(3) -0.0698(3) 0.6172(2) 0.0303(12) Uani 1 1 d . . . . .
H40A H 0.576450 -0.048969 0.593074 0.045 Uiso 1 1 calc R U . . .
H40B H 0.620335 -0.043952 0.652071 0.045 Uiso 1 1 calc R U . . .
H40C H 0.605588 -0.121549 0.623299 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2673(2) -0.0604(3) 0.88924(18) 0.0198(10) Uani 1 1 d . . . . .
S2 S 0.58445(6) 0.13301(7) 0.62983(5) 0.0194(2) Uani 1 1 d . . . . .
S1 S 0.40762(6) 0.09500(7) 0.87023(5) 0.0205(2) Uani 1 1 d . . . . .
O4 O 0.62629(16) 0.1651(2) 0.67562(13) 0.0244(8) Uani 1 1 d . . . . .
O3 O 0.36356(17) 0.1264(2) 0.82548(13) 0.0266(8) Uani 1 1 d . . . . .
O6 O 0.61751(17) 0.10773(19) 0.58792(13) 0.0251(8) Uani 1 1 d . . . . .
O1 O 0.37664(19) 0.0673(2) 0.91260(14) 0.0292(8) Uani 1 1 d . . . . .
C42A C 0.7731(3) -0.1133(3) 0.4912(2) 0.0353(14) Uani 1 1 d . . . . .
H42A H 0.792310 -0.159737 0.504888 0.053 Uiso 1 1 calc R U . . .
H42B H 0.806099 -0.080270 0.483425 0.053 Uiso 1 1 calc R U . . .
H42C H 0.741974 -0.121941 0.457879 0.053 Uiso 1 1 calc R U . . .
C18A C 0.2208(3) -0.1516(3) 1.0097(2) 0.0347(13) Uani 1 1 d . . . . .
H18A H 0.199887 -0.196994 0.995732 0.052 Uiso 1 1 calc R U . . .
H18B H 0.189095 -0.117492 1.018691 0.052 Uiso 1 1 calc R U . . .
H18C H 0.252333 -0.161921 1.042465 0.052 Uiso 1 1 calc R U . . .
C41A C 0.6321(3) -0.1477(3) 0.5092(2) 0.0375(14) Uani 1 1 d . . . . .
H41A H 0.642235 -0.152544 0.472805 0.056 Uiso 1 1 calc R U . . .
H41B H 0.589319 -0.127537 0.506344 0.056 Uiso 1 1 calc R U . . .
H41C H 0.634042 -0.195682 0.526614 0.056 Uiso 1 1 calc R U . . .
O5 O 0.53808(17) 0.0844(2) 0.64369(15) 0.0283(8) Uani 1 1 d . . . . .
O2 O 0.45476(17) 0.0486(2) 0.85490(15) 0.0307(9) Uani 1 1 d . . . . .
F1 F 0.41664(15) 0.21956(17) 0.92317(13) 0.0316(7) Uani 1 1 d . . . . .
F6 F 0.57284(14) 0.26084(17) 0.58033(13) 0.0316(7) Uani 1 1 d . . . . .
F4 F 0.49514(17) 0.1887(2) 0.55656(17) 0.0538(11) Uani 1 1 d . . . . .
F2 F 0.49857(18) 0.1525(3) 0.9398(2) 0.0794(17) Uani 1 1 d . . . . .
F5 F 0.50852(19) 0.2421(2) 0.63441(16) 0.0529(11) Uani 1 1 d . . . . .
C4DA C 0.5380(2) 0.2108(3) 0.5989(2) 0.0263(11) Uani 1 1 d . . . . .
F3 F 0.4756(2) 0.2098(2) 0.8638(2) 0.0775(16) Uani 1 1 d . . . . .
C3DA C 0.4518(3) 0.1739(3) 0.9012(2) 0.0335(13) Uani 1 1 d . . . . .
C127 C 0.5627(3) 0.4458(3) 0.7597(3) 0.0385(14) Uani 1 1 d . . . . .
H127 H 0.606184 0.459035 0.769259 0.046 Uiso 1 1 calc R U . . .
C122 C 0.5167(3) 0.4974(3) 0.7625(3) 0.0374(14) Uani 1 1 d . . . . .
C124 C 0.4377(3) 0.4063(4) 0.7330(3) 0.0501(18) Uani 1 1 d . . . . .
H124 H 0.394328 0.392687 0.724174 0.060 Uiso 1 1 calc R U . . .
C126 C 0.5468(4) 0.3754(4) 0.7434(3) 0.0521(18) Uani 1 1 d . . . . .
H126 H 0.578946 0.340518 0.741325 0.063 Uiso 1 1 calc R U . . .
C125 C 0.4837(4) 0.3561(4) 0.7302(3) 0.057(2) Uani 1 1 d . . . . .
H125 H 0.472351 0.307590 0.719139 0.068 Uiso 1 1 calc R U . . .
C108 C 0.9701(3) 0.0324(4) 0.9135(3) 0.0516(19) Uani 1 1 d . . . . .
C109 C 0.9493(4) 0.0654(5) 0.9550(3) 0.059(2) Uani 1 1 d . . . . .
H109 H 0.925342 0.036887 0.975559 0.071 Uiso 1 1 calc R U . . .
C110 C 0.9598(4) 0.1352(5) 0.9693(4) 0.070(2) Uani 1 1 d . . . . .
H110 H 0.942762 0.155189 0.998467 0.084 Uiso 1 1 calc R U . . .
C120 C 0.9947(2) 0.3951(3) 0.6986(2) 0.0254(11) Uani 1 1 d . . . . .
H120 H 0.992359 0.411489 0.662305 0.030 Uiso 1 1 calc R U . . .
C119 C 0.9959(2) 0.4456(3) 0.7399(2) 0.0287(12) Uani 1 1 d . . . . .
H119 H 0.994503 0.496231 0.731625 0.034 Uiso 1 1 calc R U . . .
C118 C 0.9991(2) 0.4229(3) 0.7931(2) 0.0292(12) Uani 1 1 d . . . . .
H118 H 0.999364 0.457488 0.821419 0.035 Uiso 1 1 calc R U . . .
C117 C 1.0019(2) 0.3490(3) 0.8044(2) 0.0272(12) Uani 1 1 d . . . . .
H117 H 1.004557 0.332780 0.840736 0.033 Uiso 1 1 calc R U . . .
C112 C 1.0198(4) 0.1507(5) 0.9011(4) 0.071(2) Uani 1 1 d . . . . .
H112 H 1.045850 0.181416 0.884070 0.085 Uiso 1 1 calc R U . . .
C111 C 0.9939(4) 0.1756(5) 0.9425(4) 0.069(2) Uani 1 1 d . . . . .
H111 H 1.000736 0.225196 0.952933 0.083 Uiso 1 1 calc R U . . .
C113 C 1.0075(4) 0.0771(6) 0.8830(3) 0.076(3) Uani 1 1 d . . . . .
H113 H 1.022927 0.058286 0.852579 0.091 Uiso 1 1 calc R U . . .
C107 C 0.9576(5) -0.0464(5) 0.8981(5) 0.105(4) Uani 1 1 d . . . . .
H10A H 0.934819 -0.069475 0.924111 0.157 Uiso 1 1 calc R U . . .
H10B H 0.997992 -0.071580 0.898821 0.157 Uiso 1 1 calc R U . . .
H10C H 0.931885 -0.049238 0.861529 0.157 Uiso 1 1 calc R U . . .
C115 C 0.9968(2) 0.3208(3) 0.7096(2) 0.0251(11) Uani 1 1 d . . . . .
C116 C 1.0009(2) 0.2986(3) 0.7632(2) 0.0255(11) Uani 1 1 d . . . . .
H116 H 1.003057 0.248033 0.771627 0.031 Uiso 1 1 calc R U . . .
C114 C 0.9933(3) 0.2661(3) 0.6639(2) 0.0321(12) Uani 1 1 d . . . . .
H11A H 0.953480 0.238750 0.660026 0.048 Uiso 1 1 calc R U . . .
H11B H 1.029143 0.232267 0.672181 0.048 Uiso 1 1 calc R U . . .
H11C H 0.995021 0.291745 0.629873 0.048 Uiso 1 1 calc R U . . .
C123 C 0.4539(3) 0.4768(4) 0.7487(3) 0.0412(15) Uani 1 1 d . . . . .
H123 H 0.421441 0.511614 0.750014 0.049 Uiso 1 1 calc R U . . .
C121 C 0.5344(4) 0.5737(4) 0.7803(4) 0.070(2) Uani 1 1 d . . . . .
H12A H 0.580451 0.579619 0.784715 0.105 Uiso 1 1 calc R U . . .
H12B H 0.521159 0.583269 0.815047 0.105 Uiso 1 1 calc R U . . .
H12C H 0.513251 0.608056 0.752878 0.105 Uiso 1 1 calc R U . . .
H7 H 0.139(2) 0.271(3) 0.707(2) 0.012(12) Uiso 1 1 d . . . . .
C34 C 0.6995(3) 0.3283(2) 0.66001(19) 0.0252(11) Uani 1 1 d D . . . .
C9AA C 0.8317(2) 0.2979(2) 0.75469(18) 0.0226(10) Uani 1 1 d D . . . .
H9AA H 0.863304 0.308021 0.785740 0.027 Uiso 1 1 calc R U . . .
C38 C 0.8481(2) 0.2386(2) 0.72431(16) 0.0242(11) Uani 1 1 d D . . . .
C37 C 0.8222(2) 0.2065(3) 0.67396(15) 0.0247(11) Uani 1 1 d D . . . .
H37 H 0.845435 0.165263 0.665656 0.030 Uiso 1 1 calc R U . . .
C35 C 0.7192(2) 0.2732(2) 0.62763(18) 0.0251(11) Uani 1 1 d D . . . .
H35 H 0.691796 0.269344 0.593271 0.030 Uiso 1 1 calc R U . . .
C36 C 0.76916(18) 0.2224(2) 0.63330(17) 0.0249(11) Uani 1 1 d D . . . .
H36 H 0.766495 0.191536 0.602467 0.030 Uiso 1 1 calc R U . . .
C32 C 0.7797(2) 0.3459(2) 0.7501(2) 0.0257(11) Uani 1 1 d D . . . .
H32 H 0.783509 0.378154 0.780178 0.031 Uiso 1 1 calc R U . . .
H9 H 0.298(2) 0.359(3) 0.781(2) 0.022(14) Uiso 1 1 d . . . . .
H34 H 0.662(3) 0.347(3) 0.642(2) 0.030(16) Uiso 1 1 d . . . . .
H38 H 0.882(3) 0.217(3) 0.742(2) 0.024(15) Uiso 1 1 d . . . . .
C33 C 0.7236(2) 0.3581(3) 0.7122(2) 0.0257(11) Uani 1 1 d . . . . .
H33 H 0.696425 0.393152 0.723787 0.031 Uiso 1 1 calc R U . . .
H12 H 0.218(2) 0.146(3) 0.8899(19) 0.012(12) Uiso 1 1 d . . . . .
C103 C 0.4867(7) 0.4055(8) 1.0629(4) 0.067(5) Uiso 0.503(19) 1 d G . P A -2
H10D H 0.512787 0.367143 1.083255 0.101 Uiso 0.503(19) 1 calc R U P A -2
H10E H 0.442546 0.399424 1.067114 0.101 Uiso 0.503(19) 1 calc R U P A -2
H10F H 0.502219 0.453297 1.076980 0.101 Uiso 0.503(19) 1 calc R U P A -2
C102 C 0.4908(4) 0.4002(6) 1.0039(4) 0.041(3) Uiso 0.503(19) 1 d G . P A -2
C1J C 0.5344(5) 0.3540(6) 0.9865(4) 0.033(6) Uiso 0.503(19) 1 d G . P A -2
H1J H 0.561266 0.324561 1.012261 0.040 Uiso 0.503(19) 1 calc R U P A -2
C100 C 0.5392(7) 0.3503(9) 0.9322(4) 0.074(10) Uiso 0.503(19) 1 d G . P A -2
H100 H 0.569265 0.318388 0.921014 0.089 Uiso 0.503(19) 1 calc R U P A -2
C106 C 0.5004(7) 0.3929(10) 0.8940(3) 0.088(9) Uiso 0.503(19) 1 d G . P A -2
H106 H 0.503728 0.390481 0.856771 0.106 Uiso 0.503(19) 1 calc R U P A -2
C105 C 0.4565(7) 0.4391(10) 0.9108(4) 0.103(8) Uiso 0.503(19) 1 d G . P A -2
H105 H 0.429655 0.468335 0.884905 0.123 Uiso 0.503(19) 1 calc R U P A -2
C104 C 0.4519(6) 0.4425(9) 0.9652(5) 0.085(6) Uiso 0.503(19) 1 d G . P A -2
H104 H 0.421744 0.474281 0.976288 0.102 Uiso 0.503(19) 1 calc R U P A -2
C6AA C 0.4577(8) 0.3729(10) 1.0502(4) 0.093(7) Uiso 0.497(19) 1 d G . P A -1
H6AA H 0.449369 0.422208 1.062105 0.139 Uiso 0.497(19) 1 calc R U P A -1
H6AB H 0.492963 0.351416 1.075837 0.139 Uiso 0.497(19) 1 calc R U P A -1
H6AC H 0.419712 0.342784 1.048755 0.139 Uiso 0.497(19) 1 calc R U P A -1
C1B C 0.4746(5) 0.3763(6) 0.9948(3) 0.049(4) Uiso 0.497(19) 1 d G . P A -1
C1C C 0.4327(4) 0.4059(7) 0.9510(4) 0.048(4) Uiso 0.497(19) 1 d G . P A -1
H1C H 0.393357 0.425243 0.956508 0.057 Uiso 0.497(19) 1 calc R U P A -1
C1D C 0.4476(4) 0.4077(6) 0.8994(3) 0.042(4) Uiso 0.497(19) 1 d G . P A -1
H1D H 0.418473 0.428002 0.869930 0.050 Uiso 0.497(19) 1 calc R U P A -1
C1E C 0.5050(4) 0.3798(6) 0.8907(3) 0.029(3) Uiso 0.497(19) 1 d G . P A -1
H1E H 0.515232 0.380950 0.855358 0.035 Uiso 0.497(19) 1 calc R U P A -1
C1F C 0.5472(4) 0.3504(7) 0.9340(4) 0.036(5) Uiso 0.497(19) 1 d G . P A -1
H1F H 0.586662 0.331265 0.928394 0.044 Uiso 0.497(19) 1 calc R U P A -1
C101 C 0.5320(5) 0.3488(7) 0.9854(3) 0.081(13) Uiso 0.497(19) 1 d G . P A -1
H101 H 0.561296 0.328498 1.014800 0.097 Uiso 0.497(19) 1 calc R U P A -1
C5AA C 0.6835(7) 0.0121(7) 0.4168(4) 0.0207(6) Uani 0.514(12) 1 d . . P B 1
H5AD H 0.695050 -0.029787 0.398554 0.025 Uiso 0.514(12) 1 calc R U P B 1
C7BA C 0.7363(6) 0.0560(8) 0.4374(5) 0.0207(6) Uani 0.514(12) 1 d . . P B 1
H7BA H 0.774994 0.036380 0.430612 0.025 Uiso 0.514(12) 1 calc R U P B 1
C2AA C 0.7029(8) 0.1763(7) 0.4821(4) 0.0207(6) Uani 0.514(12) 1 d . . P B 1
H2AD H 0.724733 0.216540 0.500901 0.025 Uiso 0.514(12) 1 calc R U P B 1
C1AA C 0.6176(7) 0.0148(7) 0.4164(4) 0.0207(6) Uani 0.514(12) 1 d . . P B 1
H1AD H 0.596136 -0.028020 0.401541 0.025 Uiso 0.514(12) 1 calc R U P B 1
C3AA C 0.5847(6) 0.1362(8) 0.4560(4) 0.0207(6) Uani 0.514(12) 1 d . . P B 1
H3AD H 0.545383 0.158021 0.459031 0.025 Uiso 0.514(12) 1 calc R U P B 1
C4AA C 0.6361(8) 0.1818(6) 0.4758(4) 0.0207(6) Uani 0.514(12) 1 d . . P B 1
H4AD H 0.623084 0.227436 0.487875 0.025 Uiso 0.514(12) 1 calc R U P B 1
C9BA C 0.5767(6) 0.0660(8) 0.4328(4) 0.0207(6) Uani 0.514(12) 1 d . . P B 1
H9BA H 0.533951 0.049872 0.427011 0.025 Uiso 0.514(12) 1 calc R U P B 1
C0CA C 0.7445(5) 0.1227(9) 0.4660(5) 0.0207(6) Uani 0.514(12) 1 d . . P B 1
H0CA H 0.787968 0.134997 0.477336 0.025 Uiso 0.514(12) 1 calc R U P B 1
C50 C 0.7043(7) 0.0273(8) 0.4214(5) 0.0207(6) Uani 0.486(12) 1 d . . P B 2
H50 H 0.726781 -0.007151 0.403958 0.025 Uiso 0.486(12) 1 calc R U P B 2
C1CA C 0.7447(6) 0.0820(9) 0.4477(5) 0.0207(6) Uani 0.486(12) 1 d . . P B 2
H1CA H 0.788218 0.072699 0.447756 0.025 Uiso 0.486(12) 1 calc R U P B 2
C45 C 0.6774(9) 0.1859(6) 0.4815(4) 0.0207(6) Uani 0.486(12) 1 d . . P B 2
H45 H 0.685556 0.232256 0.498232 0.025 Uiso 0.486(12) 1 calc R U P B 2
C49 C 0.6396(7) 0.0104(7) 0.4142(4) 0.0207(6) Uani 0.486(12) 1 d . . P B 2
H49 H 0.630355 -0.035215 0.396641 0.025 Uiso 0.486(12) 1 calc R U P B 2
C47 C 0.5750(6) 0.1104(9) 0.4476(5) 0.0207(6) Uani 0.486(12) 1 d . . P B 2
H47 H 0.531355 0.118615 0.447607 0.025 Uiso 0.486(12) 1 calc R U P B 2
C46 C 0.6130(8) 0.1694(8) 0.4692(5) 0.0207(6) Uani 0.486(12) 1 d . . P B 2
H46 H 0.588004 0.208891 0.477929 0.025 Uiso 0.486(12) 1 calc R U P B 2
C48 C 0.5860(6) 0.0431(8) 0.4261(4) 0.0207(6) Uani 0.486(12) 1 d . . P B 2
H48 H 0.549161 0.013502 0.417970 0.025 Uiso 0.486(12) 1 calc R U P B 2
C44 C 0.7341(7) 0.1492(9) 0.4747(5) 0.0207(6) Uani 0.486(12) 1 d . . P B 2
H44 H 0.771903 0.173501 0.491039 0.025 Uiso 0.486(12) 1 calc R U P B 2
C0BA C 0.2969(14) -0.0140(10) 1.0803(7) 0.026(4) Uani 0.395(15) 1 d . U P C 1
H0BA H 0.280018 -0.052640 1.098483 0.031 Uiso 0.395(15) 1 calc R U P C 1
C8AA C 0.3631(14) -0.0194(10) 1.0846(7) 0.026(4) Uani 0.395(15) 1 d . U P C 1
H8AA H 0.379590 -0.064153 1.100280 0.031 Uiso 0.395(15) 1 calc R U P C 1
C0AA C 0.4099(8) 0.0939(14) 1.0468(8) 0.022(4) Uani 0.395(15) 1 d . U P C 1
H0AA H 0.451316 0.109564 1.043824 0.027 Uiso 0.395(15) 1 calc R U P C 1
C7AA C 0.4101(10) 0.0257(14) 1.0711(8) 0.025(4) Uani 0.395(15) 1 d . U P C 1
H7AA H 0.451383 0.005346 1.080546 0.029 Uiso 0.395(15) 1 calc R U P C 1
C3BA C 0.2995(13) 0.1479(9) 1.0165(6) 0.021(3) Uani 0.395(15) 1 d . U P C 1
H3BA H 0.284291 0.191453 0.998025 0.025 Uiso 0.395(15) 1 calc R U P C 1
C1BA C 0.2482(10) 0.0368(13) 1.0546(8) 0.028(4) Uani 0.395(15) 1 d . U P C 1
H1BA H 0.206631 0.021412 1.057334 0.033 Uiso 0.395(15) 1 calc R U P C 1
C4BA C 0.3630(12) 0.1454(11) 1.0256(7) 0.022(4) Uani 0.395(15) 1 d . U P C 1
H4BA H 0.380859 0.189340 1.015245 0.026 Uiso 0.395(15) 1 calc R U P C 1
C2BA C 0.2485(8) 0.1038(13) 1.0265(7) 0.024(4) Uani 0.395(15) 1 d . U P C 1
H2BA H 0.207586 0.122441 1.011827 0.029 Uiso 0.395(15) 1 calc R U P C 1
C5CA C 0.2721(9) 0.1310(8) 1.0170(4) 0.028(3) Uani 0.605(15) 1 d . U P C 2
H5CA H 0.242597 0.164951 0.998071 0.034 Uiso 0.605(15) 1 calc R U P C 2
C6CA C 0.3350(10) 0.1511(6) 1.0178(5) 0.031(3) Uani 0.605(15) 1 d . U P C 2
H6CA H 0.338588 0.197528 1.001836 0.037 Uiso 0.605(15) 1 calc R U P C 2
C4CA C 0.2424(5) 0.0716(10) 1.0379(5) 0.029(3) Uani 0.605(15) 1 d . U P C 2
H4CA H 0.197509 0.075124 1.030097 0.035 Uiso 0.605(15) 1 calc R U P C 2
C2CA C 0.3253(8) -0.0257(5) 1.0851(4) 0.018(2) Uani 0.605(15) 1 d . U P C 2
H2CA H 0.323059 -0.070717 1.103369 0.022 Uiso 0.605(15) 1 calc R U P C 2
C3CA C 0.2640(6) 0.0070(7) 1.0682(4) 0.021(2) Uani 0.605(15) 1 d . U P C 2
H3CA H 0.230752 -0.019615 1.079460 0.025 Uiso 0.605(15) 1 calc R U P C 2
C8BA C 0.3879(6) -0.0073(8) 1.0811(5) 0.022(2) Uani 0.605(15) 1 d . U P C 2
H8BA H 0.417467 -0.044184 1.095156 0.026 Uiso 0.605(15) 1 calc R U P C 2
C5BA C 0.3936(8) 0.1188(8) 1.0367(5) 0.026(3) Uani 0.605(15) 1 d . U P C 2
H5BA H 0.427412 0.149895 1.031565 0.031 Uiso 0.605(15) 1 calc R U P C 2
C6BA C 0.4166(5) 0.0526(10) 1.0613(6) 0.024(3) Uani 0.605(15) 1 d . U P C 2
H6BA H 0.461289 0.047715 1.065220 0.029 Uiso 0.605(15) 1 calc R U P C 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
Nd3 O4 2.495(3) . ?
Nd4 O6 2.507(3) . ?
C30 C29 1.412(7) . ?
C30 C30A 1.505(7) . ?
C30 C31 1.417(7) . ?
C27 C28 1.427(7) . ?
C27 C27A 1.505(7) . ?
C27 C31 1.422(7) . ?
C29 C28 1.418(7) . ?
C29 C29A 1.512(7) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28 C28A 1.510(7) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31A C31 1.506(7) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
Nd2 O3 2.465(3) . ?
Nd1 O1 2.490(4) . ?
C2 C2A 1.506(7) . ?
C2 C1 1.406(7) . ?
C2 C3 1.419(7) . ?
C9 C10 1.409(2) . ?
C9 C8 1.410(2) . ?
C9 H9 1.00(5) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C4 C3 1.417(7) . ?
C4 C5 1.418(7) . ?
C4 C4A 1.502(7) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3A C3 1.508(7) . ?
C1 C5 1.422(7) . ?
C1 C1A 1.510(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.409(2) . ?
C11 C12 1.410(2) . ?
C7 C8 1.409(2) . ?
C7 C6 1.409(2) . ?
C7 H7 0.91(5) . ?
C10 H10 0.9500 . ?
C12 C13 1.410(2) . ?
C12 H12 0.96(5) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A C5 1.510(7) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C6 C13 1.409(2) . ?
C13 H13 0.9500 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C41 C42 1.421(7) . ?
C41 C40 1.413(7) . ?
C41 C41A 1.507(7) . ?
C42 C43 1.413(7) . ?
C42 C42A 1.497(7) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39A C39 1.500(7) . ?
C17 C16 1.434(7) . ?
C17 C18 1.401(7) . ?
C17 C17A 1.500(7) . ?
C16 C16A 1.505(7) . ?
C16 C15 1.427(7) . ?
C40 C39 1.407(7) . ?
C40 C40A 1.515(7) . ?
C14 C18 1.422(7) . ?
C14 C14A 1.498(7) . ?
C14 C15 1.416(7) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43A C43 1.507(7) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C18 C18A 1.503(7) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15A C15 1.503(6) . ?
C43 C39 1.415(6) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
S2 O4 1.444(3) . ?
S2 O6 1.448(3) . ?
S2 O5 1.427(4) . ?
S2 C4DA 1.828(5) . ?
S1 O3 1.445(4) . ?
S1 O1 1.445(4) . ?
S1 O2 1.428(4) . ?
S1 C3DA 1.824(6) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
F1 C3DA 1.315(6) . ?
F6 C4DA 1.322(6) . ?
F4 C4DA 1.331(6) . ?
F2 C3DA 1.317(7) . ?
F5 C4DA 1.316(6) . ?
F3 C3DA 1.322(7) . ?
C127 H127 0.9500 . ?
C127 C122 1.380(9) . ?
C127 C126 1.379(9) . ?
C122 C123 1.381(9) . ?
C122 C121 1.496(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.363(10) . ?
C124 C123 1.376(9) . ?
C126 H126 0.9500 . ?
C126 C125 1.379(10) . ?
C125 H125 0.9500 . ?
C108 C109 1.348(11) . ?
C108 C113 1.458(12) . ?
C108 C107 1.507(11) . ?
C109 H109 0.9500 . ?
C109 C110 1.338(12) . ?
C110 H110 0.9500 . ?
C110 C111 1.311(12) . ?
C120 H120 0.9500 . ?
C120 C119 1.384(8) . ?
C120 C115 1.390(7) . ?
C119 H119 0.9500 . ?
C119 C118 1.387(8) . ?
C118 H118 0.9500 . ?
C118 C117 1.383(8) . ?
C117 H117 0.9500 . ?
C117 C116 1.383(7) . ?
C112 H112 0.9500 . ?
C112 C111 1.344(12) . ?
C112 C113 1.433(13) . ?
C111 H111 0.9500 . ?
C113 H113 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C115 C116 1.390(7) . ?
C115 C114 1.514(7) . ?
C116 H116 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C123 H123 0.9500 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C34 C35 1.409(2) . ?
C34 H34 0.91(6) . ?
C34 C33 1.423(7) . ?
C9AA H9AA 0.9500 . ?
C9AA C38 1.409(2) . ?
C9AA C32 1.409(2) . ?
C38 C37 1.409(2) . ?
C38 H38 0.87(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.409(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.409(2) . ?
C36 H36 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.404(7) . ?
C33 H33 0.9500 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 C102 1.4989 . ?
C102 C1J 1.3916 . ?
C102 C104 1.3924 . ?
C1J H1J 0.9500 . ?
C1J C100 1.3851 . ?
C100 H100 0.9500 . ?
C100 C106 1.3869 . ?
C106 H106 0.9500 . ?
C106 C105 1.3877 . ?
C105 H105 0.9500 . ?
C105 C104 1.3869 . ?
C104 H104 0.9500 . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 0.9800 . ?
C6AA C1B 1.4995 . ?
C1B C1C 1.3929 . ?
C1B C101 1.3908 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3884 . ?
C1D H1D 0.9500 . ?
C1D C1E 1.3868 . ?
C1E H1E 0.9500 . ?
C1E C1F 1.3882 . ?
C1F H1F 0.9500 . ?
C1F C101 1.3870 . ?
C101 H101 0.9500 . ?
C5AA H5AD 0.9500 . ?
C5AA C7BA 1.408(14) . ?
C5AA C1AA 1.414(14) . ?
C7BA H7BA 0.9500 . ?
C7BA C0CA 1.412(14) . ?
C2AA H2AD 0.9500 . ?
C2AA C4AA 1.416(15) . ?
C2AA C0CA 1.436(15) . ?
C1AA H1AD 0.9500 . ?
C1AA C9BA 1.398(14) . ?
C3AA H3AD 0.9500 . ?
C3AA C4AA 1.399(15) . ?
C3AA C9BA 1.411(14) . ?
C4AA H4AD 0.9500 . ?
C9BA H9BA 0.9500 . ?
C0CA H0CA 0.9500 . ?
C50 H50 0.9500 . ?
C50 C1CA 1.406(15) . ?
C50 C49 1.401(15) . ?
C1CA H1CA 0.9500 . ?
C1CA C44 1.444(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(16) . ?
C45 C44 1.428(16) . ?
C49 H49 0.9500 . ?
C49 C48 1.379(15) . ?
C47 H47 0.9500 . ?
C47 C46 1.402(15) . ?
C47 C48 1.384(15) . ?
C46 H46 0.9500 . ?
C48 H48 0.9500 . ?
C44 H44 0.9500 . ?
C0BA H0BA 0.9500 . ?
C0BA C8AA 1.41(3) . ?
C0BA C1BA 1.46(3) . ?
C8AA H8AA 0.9500 . ?
C8AA C7AA 1.39(3) . ?
C0AA H0AA 0.9500 . ?
C0AA C7AA 1.39(3) . ?
C0AA C4BA 1.41(2) . ?
C7AA H7AA 0.9500 . ?
C3BA H3BA 0.9500 . ?
C3BA C4BA 1.34(3) . ?
C3BA C2BA 1.42(2) . ?
C1BA H1BA 0.9500 . ?
C1BA C2BA 1.42(2) . ?
C4BA H4BA 0.9500 . ?
C2BA H2BA 0.9500 . ?
C5CA H5CA 0.9500 . ?
C5CA C6CA 1.396(19) . ?
C5CA C4CA 1.412(19) . ?
C6CA H6CA 0.9500 . ?
C6CA C5BA 1.393(18) . ?
C4CA H4CA 0.9500 . ?
C4CA C3CA 1.435(16) . ?
C2CA H2CA 0.9500 . ?
C2CA C3CA 1.438(14) . ?
C2CA C8BA 1.406(15) . ?
C3CA H3CA 0.9500 . ?
C8BA H8BA 0.9500 . ?
C8BA C6BA 1.396(15) . ?
C5BA H5BA 0.9500 . ?
C5BA C6BA 1.408(16) . ?
C6BA H6BA 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
C29 C30 Nd3 74.6(3) . . ?
C29 C30 C30A 126.9(5) . . ?
C29 C30 C31 107.9(4) . . ?
C30A C30 Nd3 119.0(3) . . ?
C31 C30 Nd3 75.3(3) . . ?
C31 C30 C30A 125.1(5) . . ?
C28 C27 Nd3 74.6(3) . . ?
C28 C27 C27A 126.4(5) . . ?
C27A C27 Nd3 120.7(3) . . ?
C31 C27 Nd3 74.8(3) . . ?
C31 C27 C28 107.8(4) . . ?
C31 C27 C27A 125.6(5) . . ?
C30 C29 Nd3 75.4(3) . . ?
C30 C29 C28 108.7(4) . . ?
C30 C29 C29A 127.6(4) . . ?
C28 C29 Nd3 75.4(3) . . ?
C28 C29 C29A 123.0(4) . . ?
C29A C29 Nd3 123.3(3) . . ?
C30 C30A H30A 109.5 . . ?
C30 C30A H30B 109.5 . . ?
C30 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27 C28 Nd3 75.3(3) . . ?
C27 C28 C28A 126.7(4) . . ?
C29 C28 Nd3 74.5(3) . . ?
C29 C28 C27 107.5(4) . . ?
C29 C28 C28A 125.6(5) . . ?
C28A C28 Nd3 120.5(3) . . ?
C29 C29A H29A 109.5 . . ?
C29 C29A H29B 109.5 . . ?
C29 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C31 C31A H31A 109.5 . . ?
C31 C31A H31B 109.5 . . ?
C31 C31A H31C 109.5 . . ?
C28 C28A H28A 109.5 . . ?
C28 C28A H28B 109.5 . . ?
C28 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C27A H27A 109.5 . . ?
C27 C27A H27B 109.5 . . ?
C27 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C30 C31 Nd3 74.7(3) . . ?
C30 C31 C27 108.1(4) . . ?
C30 C31 C31A 125.1(5) . . ?
C27 C31 Nd3 75.1(3) . . ?
C27 C31 C31A 126.3(5) . . ?
C31A C31 Nd3 122.5(3) . . ?
C2A C2 Nd2 118.6(3) . . ?
C1 C2 Nd2 76.1(3) . . ?
C1 C2 C2A 126.7(5) . . ?
C1 C2 C3 108.5(4) . . ?
C3 C2 Nd2 75.6(3) . . ?
C3 C2 C2A 124.6(4) . . ?
Nd2 C9 H9 133(3) . . ?
C10 C9 Nd2 77.0(3) . . ?
C10 C9 C8 134.1(5) . . ?
C10 C9 H9 114(3) . . ?
C8 C9 Nd2 75.3(3) . . ?
C8 C9 H9 111(3) . . ?
C2 C2A H2AA 109.5 . . ?
C2 C2A H2AB 109.5 . . ?
C2 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3 C4 Nd2 74.9(3) . . ?
C3 C4 C5 107.9(4) . . ?
C3 C4 C4A 126.4(5) . . ?
C5 C4 Nd2 75.4(3) . . ?
C5 C4 C4A 125.5(5) . . ?
C4A C4 Nd2 119.7(3) . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C3 C3A H3AA 109.5 . . ?
C3 C3A H3AB 109.5 . . ?
C3 C3A H3AC 109.5 . . ?
C2 C1 Nd2 74.1(3) . . ?
C2 C1 C5 107.8(4) . . ?
C2 C1 C1A 125.7(5) . . ?
C5 C1 Nd2 75.2(3) . . ?
C5 C1 C1A 126.3(5) . . ?
C1A C1 Nd2 120.1(3) . . ?
Nd2 C11 H11 137.3 . . ?
C10 C11 Nd2 73.3(3) . . ?
C10 C11 H11 112.1 . . ?
C10 C11 C12 135.8(5) . . ?
C12 C11 Nd2 74.6(3) . . ?
C12 C11 H11 112.1 . . ?
Nd2 C7 H7 128(3) . . ?
C8 C7 Nd2 73.5(3) . . ?
C8 C7 H7 111(3) . . ?
C6 C7 Nd2 73.9(3) . . ?
C6 C7 C8 135.6(5) . . ?
C6 C7 H7 113(3) . . ?
Nd2 C10 H10 133.0 . . ?
C9 C10 Nd2 72.6(3) . . ?
C9 C10 H10 112.6 . . ?
C11 C10 Nd2 76.9(3) . . ?
C11 C10 C9 134.7(5) . . ?
C11 C10 H10 112.6 . . ?
Nd2 C12 H12 131(3) . . ?
C11 C12 Nd2 75.7(3) . . ?
C11 C12 H12 114(3) . . ?
C13 C12 Nd2 73.1(3) . . ?
C13 C12 C11 135.4(5) . . ?
C13 C12 H12 111(3) . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C5 C5A H5AA 109.5 . . ?
C5 C5A H5AB 109.5 . . ?
C5 C5A H5AC 109.5 . . ?
Nd2 C8 H8 132.1 . . ?
C9 C8 Nd2 74.0(3) . . ?
C9 C8 H8 112.5 . . ?
C7 C8 Nd2 76.2(3) . . ?
C7 C8 C9 135.0(5) . . ?
C7 C8 H8 112.5 . . ?
C2 C3 Nd2 74.3(3) . . ?
C2 C3 C3A 124.6(4) . . ?
C4 C3 Nd2 75.1(3) . . ?
C4 C3 C2 107.8(4) . . ?
C4 C3 C3A 127.0(4) . . ?
C3A C3 Nd2 123.3(3) . . ?
Nd2 C6 H6 130.6 . . ?
C7 C6 Nd2 75.9(3) . . ?
C7 C6 H6 112.4 . . ?
C13 C6 Nd2 75.4(3) . . ?
C13 C6 C7 135.2(5) . . ?
C13 C6 H6 112.4 . . ?
C4 C5 Nd2 74.6(3) . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 C5A 125.1(5) . . ?
C1 C5 Nd2 74.8(3) . . ?
C1 C5 C5A 126.5(5) . . ?
C5A C5 Nd2 121.9(3) . . ?
Nd2 C13 H13 129.1 . . ?
C12 C13 Nd2 76.9(3) . . ?
C12 C13 H13 113.3 . . ?
C6 C13 Nd2 74.2(3) . . ?
C6 C13 C12 133.4(5) . . ?
C6 C13 H13 113.3 . . ?
C4 C4A H4AA 109.5 . . ?
C4 C4A H4AB 109.5 . . ?
C4 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C1 C1A H1AA 109.5 . . ?
C1 C1A H1AB 109.5 . . ?
C1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C42 C41 Nd4 76.5(3) . . ?
C42 C41 C41A 126.4(5) . . ?
C40 C41 Nd4 74.4(3) . . ?
C40 C41 C42 107.7(4) . . ?
C40 C41 C41A 125.8(5) . . ?
C41A C41 Nd4 117.5(3) . . ?
C41 C42 Nd4 73.4(3) . . ?
C41 C42 C42A 126.3(5) . . ?
C43 C42 Nd4 74.4(3) . . ?
C43 C42 C41 107.7(4) . . ?
C43 C42 C42A 125.5(5) . . ?
C42A C42 Nd4 124.6(3) . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C39 C39A H39A 109.5 . . ?
C39 C39A H39B 109.5 . . ?
C39 C39A H39C 109.5 . . ?
C16 C17 Nd1 73.9(3) . . ?
C16 C17 C17A 125.2(5) . . ?
C18 C17 Nd1 77.1(3) . . ?
C18 C17 C16 108.1(4) . . ?
C18 C17 C17A 126.6(5) . . ?
C17A C17 Nd1 118.5(3) . . ?
C17 C16 Nd1 75.5(3) . . ?
C17 C16 C16A 125.3(5) . . ?
C16A C16 Nd1 116.9(3) . . ?
C15 C16 Nd1 75.1(3) . . ?
C15 C16 C17 107.2(4) . . ?
C15 C16 C16A 127.4(5) . . ?
C41 C40 Nd4 75.4(3) . . ?
C41 C40 C40A 124.4(5) . . ?
C39 C40 Nd4 75.5(3) . . ?
C39 C40 C41 108.5(4) . . ?
C39 C40 C40A 127.1(4) . . ?
C40A C40 Nd4 117.1(3) . . ?
C18 C14 Nd1 76.1(3) . . ?
C18 C14 C14A 125.9(5) . . ?
C14A C14 Nd1 120.8(4) . . ?
C15 C14 Nd1 73.7(3) . . ?
C15 C14 C18 107.8(4) . . ?
C15 C14 C14A 126.0(5) . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C43 C43A H43A 109.5 . . ?
C43 C43A H43B 109.5 . . ?
C43 C43A H43C 109.5 . . ?
C16 C16A H16A 109.5 . . ?
C16 C16A H16B 109.5 . . ?
C16 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C17 C18 Nd1 73.4(3) . . ?
C17 C18 C14 108.6(4) . . ?
C17 C18 C18A 125.5(5) . . ?
C14 C18 Nd1 74.0(3) . . ?
C14 C18 C18A 125.5(5) . . ?
C18A C18 Nd1 124.1(3) . . ?
C14 C14A H14A 109.5 . . ?
C14 C14A H14B 109.5 . . ?
C14 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C15 C15A H15A 109.5 . . ?
C15 C15A H15B 109.5 . . ?
C15 C15A H15C 109.5 . . ?
C42 C43 Nd4 75.8(3) . . ?
C42 C43 C43A 126.4(5) . . ?
C42 C43 C39 108.3(4) . . ?
C43A C43 Nd4 120.0(3) . . ?
C39 C43 Nd4 74.2(3) . . ?
C39 C43 C43A 125.1(5) . . ?
C17 C17A H17A 109.5 . . ?
C17 C17A H17B 109.5 . . ?
C17 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C39A C39 Nd4 119.3(3) . . ?
C40 C39 Nd4 74.4(3) . . ?
C40 C39 C39A 127.1(4) . . ?
C40 C39 C43 107.8(4) . . ?
C43 C39 Nd4 75.8(3) . . ?
C43 C39 C39A 124.9(5) . . ?
C40 C40A H40A 109.5 . . ?
C40 C40A H40B 109.5 . . ?
C40 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C16 C15 Nd1 74.4(3) . . ?
C16 C15 C15A 127.1(4) . . ?
C14 C15 Nd1 76.2(3) . . ?
C14 C15 C16 108.2(4) . . ?
C14 C15 C15A 124.5(5) . . ?
C15A C15 Nd1 119.9(3) . . ?
O4 S2 O6 113.0(2) . . ?
O4 S2 C4DA 103.1(2) . . ?
O6 S2 C4DA 104.2(2) . . ?
O5 S2 O4 114.9(2) . . ?
O5 S2 O6 115.7(2) . . ?
O5 S2 C4DA 103.9(2) . . ?
O3 S1 O1 112.7(2) . . ?
O3 S1 C3DA 103.1(3) . . ?
O1 S1 C3DA 104.0(2) . . ?
O2 S1 O3 115.1(2) . . ?
O2 S1 O1 115.7(2) . . ?
O2 S1 C3DA 104.4(2) . . ?
S2 O4 Nd3 158.2(2) . . ?
S1 O3 Nd2 163.1(2) . . ?
S2 O6 Nd4 172.3(2) . . ?
S1 O1 Nd1 175.6(2) . . ?
C42 C42A H42A 109.5 . . ?
C42 C42A H42B 109.5 . . ?
C42 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C18 C18A H18A 109.5 . . ?
C18 C18A H18B 109.5 . . ?
C18 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C41 C41A H41A 109.5 . . ?
C41 C41A H41B 109.5 . . ?
C41 C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
F6 C4DA S2 113.1(4) . . ?
F6 C4DA F4 106.5(4) . . ?
F4 C4DA S2 110.0(4) . . ?
F5 C4DA S2 110.3(4) . . ?
F5 C4DA F6 108.0(4) . . ?
F5 C4DA F4 108.8(5) . . ?
F1 C3DA S1 112.9(4) . . ?
F1 C3DA F2 107.6(5) . . ?
F1 C3DA F3 107.8(5) . . ?
F2 C3DA S1 109.9(4) . . ?
F2 C3DA F3 109.1(5) . . ?
F3 C3DA S1 109.4(4) . . ?
C122 C127 H127 119.5 . . ?
C126 C127 H127 119.5 . . ?
C126 C127 C122 121.1(6) . . ?
C127 C122 C123 118.4(6) . . ?
C127 C122 C121 120.7(6) . . ?
C123 C122 C121 120.9(6) . . ?
C125 C124 H124 119.9 . . ?
C125 C124 C123 120.2(6) . . ?
C123 C124 H124 119.9 . . ?
C127 C126 H126 120.3 . . ?
C127 C126 C125 119.4(6) . . ?
C125 C126 H126 120.3 . . ?
C124 C125 C126 120.2(6) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C109 C108 C113 116.4(7) . . ?
C109 C108 C107 123.9(9) . . ?
C113 C108 C107 119.6(9) . . ?
C108 C109 H109 117.5 . . ?
C110 C109 C108 124.9(8) . . ?
C110 C109 H109 117.5 . . ?
C109 C110 H110 120.4 . . ?
C111 C110 C109 119.2(9) . . ?
C111 C110 H110 120.4 . . ?
C119 C120 H120 119.5 . . ?
C119 C120 C115 120.9(5) . . ?
C115 C120 H120 119.5 . . ?
C120 C119 H119 119.8 . . ?
C120 C119 C118 120.5(5) . . ?
C118 C119 H119 119.8 . . ?
C119 C118 H118 120.6 . . ?
C117 C118 C119 118.8(5) . . ?
C117 C118 H118 120.6 . . ?
C118 C117 H117 119.7 . . ?
C116 C117 C118 120.7(5) . . ?
C116 C117 H117 119.7 . . ?
C111 C112 H112 120.4 . . ?
C111 C112 C113 119.1(8) . . ?
C113 C112 H112 120.4 . . ?
C110 C111 C112 123.5(9) . . ?
C110 C111 H111 118.3 . . ?
C112 C111 H111 118.3 . . ?
C108 C113 H113 121.6 . . ?
C112 C113 C108 116.8(7) . . ?
C112 C113 H113 121.6 . . ?
C108 C107 H10A 109.5 . . ?
C108 C107 H10B 109.5 . . ?
C108 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C120 C115 C116 118.2(5) . . ?
C120 C115 C114 120.4(5) . . ?
C116 C115 C114 121.3(5) . . ?
C117 C116 C115 120.8(5) . . ?
C117 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C115 C114 H11A 109.5 . . ?
C115 C114 H11B 109.5 . . ?
C115 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C122 C123 H123 119.6 . . ?
C124 C123 C122 120.7(6) . . ?
C124 C123 H123 119.6 . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Nd3 C34 H34 132(4) . . ?
C35 C34 Nd3 76.7(3) . . ?
C35 C34 H34 108(4) . . ?
C35 C34 C33 135.0(5) . . ?
C33 C34 Nd3 72.8(3) . . ?
C33 C34 H34 117(4) . . ?
Nd3 C9AA H9AA 137.3 . . ?
C38 C9AA Nd3 73.8(3) . . ?
C38 C9AA H9AA 112.3 . . ?
C32 C9AA Nd3 73.7(3) . . ?
C32 C9AA H9AA 112.3 . . ?
C32 C9AA C38 135.3(5) . . ?
Nd3 C38 H38 129(4) . . ?
C9AA C38 Nd3 75.8(3) . . ?
C9AA C38 C37 135.2(5) . . ?
C9AA C38 H38 110(4) . . ?
C37 C38 Nd3 75.7(3) . . ?
C37 C38 H38 114(4) . . ?
Nd3 C37 H37 129.7 . . ?
C38 C37 Nd3 73.9(3) . . ?
C38 C37 H37 113.1 . . ?
C36 C37 Nd3 77.0(3) . . ?
C36 C37 C38 133.7(5) . . ?
C36 C37 H37 113.1 . . ?
Nd3 C35 H35 137.0 . . ?
C34 C35 Nd3 73.6(3) . . ?
C34 C35 H35 111.9 . . ?
C36 C35 Nd3 74.7(3) . . ?
C36 C35 C34 136.1(5) . . ?
C36 C35 H35 111.9 . . ?
Nd3 C36 H36 134.9 . . ?
C37 C36 Nd3 73.0(3) . . ?
C37 C36 H36 112.5 . . ?
C35 C36 Nd3 75.7(3) . . ?
C35 C36 C37 135.0(4) . . ?
C35 C36 H36 112.5 . . ?
Nd3 C32 H32 132.9 . . ?
C9AA C32 Nd3 75.9(3) . . ?
C9AA C32 H32 111.9 . . ?
C33 C32 Nd3 74.7(3) . . ?
C33 C32 C9AA 136.2(5) . . ?
C33 C32 H32 111.9 . . ?
Nd3 C33 H33 127.9 . . ?
C34 C33 Nd3 76.6(3) . . ?
C34 C33 H33 113.6 . . ?
C32 C33 Nd3 74.9(3) . . ?
C32 C33 C34 132.8(5) . . ?
C32 C33 H33 113.6 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
C1J C102 C103 121.0 . . ?
C1J C102 C104 118.2 . . ?
C104 C102 C103 120.9 . . ?
C102 C1J H1J 119.5 . . ?
C100 C1J C102 121.1 . . ?
C100 C1J H1J 119.5 . . ?
C1J C100 H100 119.9 . . ?
C1J C100 C106 120.2 . . ?
C106 C100 H100 119.9 . . ?
C100 C106 H106 120.3 . . ?
C100 C106 C105 119.4 . . ?
C105 C106 H106 120.3 . . ?
C106 C105 H105 119.9 . . ?
C104 C105 C106 120.1 . . ?
C104 C105 H105 119.9 . . ?
C102 C104 H104 119.5 . . ?
C105 C104 C102 121.0 . . ?
C105 C104 H104 119.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C1B C6AA H6AA 109.5 . . ?
C1B C6AA H6AB 109.5 . . ?
C1B C6AA H6AC 109.5 . . ?
C1C C1B C6AA 120.8 . . ?
C101 C1B C6AA 121.0 . . ?
C101 C1B C1C 118.2 . . ?
C1B C1C H1C 119.5 . . ?
C1D C1C C1B 121.0 . . ?
C1D C1C H1C 119.5 . . ?
C1C C1D H1D 119.9 . . ?
C1E C1D C1C 120.2 . . ?
C1E C1D H1D 119.9 . . ?
C1D C1E H1E 120.3 . . ?
C1D C1E C1F 119.4 . . ?
C1F C1E H1E 120.3 . . ?
C1E C1F H1F 119.9 . . ?
C101 C1F C1E 120.1 . . ?
C101 C1F H1F 119.9 . . ?
C1B C101 H101 119.4 . . ?
C1F C101 C1B 121.2 . . ?
C1F C101 H101 119.4 . . ?
Nd4 C5AA H5AD 136.8 . . ?
C7BA C5AA Nd4 74.5(6) . . ?
C7BA C5AA H5AD 112.0 . . ?
C7BA C5AA C1AA 135.9(10) . . ?
C1AA C5AA Nd4 73.8(6) . . ?
C1AA C5AA H5AD 112.0 . . ?
Nd4 C7BA H7BA 135.4 . . ?
C5AA C7BA Nd4 75.2(6) . . ?
C5AA C7BA H7BA 112.8 . . ?
C5AA C7BA C0CA 134.3(10) . . ?
C0CA C7BA Nd4 72.7(6) . . ?
C0CA C7BA H7BA 112.8 . . ?
Nd4 C2AA H2AD 130.8 . . ?
C4AA C2AA Nd4 77.3(6) . . ?
C4AA C2AA H2AD 113.3 . . ?
C4AA C2AA C0CA 133.4(10) . . ?
C0CA C2AA Nd4 72.7(6) . . ?
C0CA C2AA H2AD 113.3 . . ?
Nd4 C1AA H1AD 130.4 . . ?
C5AA C1AA Nd4 75.7(6) . . ?
C5AA C1AA H1AD 112.7 . . ?
C9BA C1AA Nd4 75.4(6) . . ?
C9BA C1AA C5AA 134.6(11) . . ?
C9BA C1AA H1AD 112.7 . . ?
Nd4 C3AA H3AD 136.3 . . ?
C4AA C3AA Nd4 75.6(6) . . ?
C4AA C3AA H3AD 112.0 . . ?
C4AA C3AA C9BA 136.0(10) . . ?
C9BA C3AA Nd4 73.0(6) . . ?
C9BA C3AA H3AD 112.0 . . ?
Nd4 C4AA H4AD 138.1 . . ?
C2AA C4AA Nd4 72.4(6) . . ?
C2AA C4AA H4AD 112.3 . . ?
C3AA C4AA Nd4 74.8(6) . . ?
C3AA C4AA C2AA 135.4(10) . . ?
C3AA C4AA H4AD 112.3 . . ?
Nd4 C9BA H9BA 130.1 . . ?
C1AA C9BA Nd4 74.3(6) . . ?
C1AA C9BA C3AA 134.4(11) . . ?
C1AA C9BA H9BA 112.8 . . ?
C3AA C9BA Nd4 76.8(6) . . ?
C3AA C9BA H9BA 112.8 . . ?
Nd4 C0CA H0CA 128.6 . . ?
C7BA C0CA Nd4 76.5(6) . . ?
C7BA C0CA C2AA 135.2(10) . . ?
C7BA C0CA H0CA 112.4 . . ?
C2AA C0CA Nd4 76.0(6) . . ?
C2AA C0CA H0CA 112.4 . . ?
Nd4 C50 H50 138.7 . . ?
C1CA C50 Nd4 74.1(6) . . ?
C1CA C50 H50 111.7 . . ?
C49 C50 Nd4 73.8(6) . . ?
C49 C50 H50 111.7 . . ?
C49 C50 C1CA 136.7(11) . . ?
Nd4 C1CA H1CA 131.5 . . ?
C50 C1CA Nd4 75.5(6) . . ?
C50 C1CA H1CA 113.2 . . ?
C50 C1CA C44 133.7(11) . . ?
C44 C1CA Nd4 74.2(6) . . ?
C44 C1CA H1CA 113.2 . . ?
Nd4 C45 H45 134.7 . . ?
C46 C45 Nd4 76.1(7) . . ?
C46 C45 H45 112.6 . . ?
C46 C45 C44 134.8(11) . . ?
C44 C45 Nd4 72.5(6) . . ?
C44 C45 H45 112.6 . . ?
Nd4 C49 H49 132.1 . . ?
C50 C49 Nd4 75.9(6) . . ?
C50 C49 H49 111.8 . . ?
C48 C49 Nd4 75.2(6) . . ?
C48 C49 C50 136.3(12) . . ?
C48 C49 H49 111.8 . . ?
Nd4 C47 H47 133.9 . . ?
C46 C47 Nd4 76.3(6) . . ?
C46 C47 H47 112.4 . . ?
C48 C47 Nd4 73.2(7) . . ?
C48 C47 H47 112.4 . . ?
C48 C47 C46 135.3(11) . . ?
Nd4 C46 H46 138.3 . . ?
C45 C46 Nd4 74.4(6) . . ?
C45 C46 C47 137.2(11) . . ?
C45 C46 H46 111.4 . . ?
C47 C46 Nd4 74.0(7) . . ?
C47 C46 H46 111.4 . . ?
Nd4 C48 H48 127.5 . . ?
C49 C48 Nd4 74.8(7) . . ?
C49 C48 C47 132.9(12) . . ?
C49 C48 H48 113.5 . . ?
C47 C48 Nd4 77.1(6) . . ?
C47 C48 H48 113.5 . . ?
Nd4 C44 H44 127.8 . . ?
C1CA C44 Nd4 74.4(6) . . ?
C1CA C44 H44 114.0 . . ?
C45 C44 Nd4 76.8(6) . . ?
C45 C44 C1CA 132.1(10) . . ?
C45 C44 H44 114.0 . . ?
Nd1 C0BA H0BA 137.0 . . ?
C8AA C0BA Nd1 73.4(9) . . ?
C8AA C0BA H0BA 112.4 . . ?
C8AA C0BA C1BA 135.1(15) . . ?
C1BA C0BA Nd1 74.2(9) . . ?
C1BA C0BA H0BA 112.4 . . ?
Nd1 C8AA H8AA 128.5 . . ?
C0BA C8AA Nd1 75.8(9) . . ?
C0BA C8AA H8AA 112.6 . . ?
C7AA C8AA Nd1 76.5(9) . . ?
C7AA C8AA C0BA 134.9(16) . . ?
C7AA C8AA H8AA 112.6 . . ?
Nd1 C0AA H0AA 132.7 . . ?
C7AA C0AA Nd1 73.0(9) . . ?
C7AA C0AA H0AA 112.4 . . ?
C7AA C0AA C4BA 135.3(16) . . ?
C4BA C0AA Nd1 77.1(9) . . ?
C4BA C0AA H0AA 112.4 . . ?
Nd1 C7AA H7AA 131.0 . . ?
C8AA C7AA Nd1 73.1(10) . . ?
C8AA C7AA H7AA 112.9 . . ?
C0AA C7AA Nd1 77.3(9) . . ?
C0AA C7AA C8AA 134.2(16) . . ?
C0AA C7AA H7AA 112.9 . . ?
Nd1 C3BA H3BA 132.9 . . ?
C4BA C3BA Nd1 78.2(10) . . ?
C4BA C3BA H3BA 111.0 . . ?
C4BA C3BA C2BA 138.0(16) . . ?
C2BA C3BA Nd1 73.6(9) . . ?
C2BA C3BA H3BA 111.0 . . ?
Nd1 C1BA H1BA 132.5 . . ?
C0BA C1BA Nd1 74.1(9) . . ?
C0BA C1BA H1BA 112.6 . . ?
C2BA C1BA Nd1 75.8(9) . . ?
C2BA C1BA C0BA 134.8(15) . . ?
C2BA C1BA H1BA 112.6 . . ?
Nd1 C4BA H4BA 139.4 . . ?
C0AA C4BA Nd1 73.3(9) . . ?
C0AA C4BA H4BA 112.0 . . ?
C3BA C4BA Nd1 73.7(10) . . ?
C3BA C4BA C0AA 136.0(16) . . ?
C3BA C4BA H4BA 112.0 . . ?
Nd1 C2BA H2BA 129.1 . . ?
C3BA C2BA Nd1 76.1(9) . . ?
C3BA C2BA H2BA 114.5 . . ?
C1BA C2BA Nd1 73.6(9) . . ?
C1BA C2BA C3BA 131.0(15) . . ?
C1BA C2BA H2BA 114.5 . . ?
Nd1 C5CA H5CA 130.0 . . ?
C6CA C5CA Nd1 77.4(6) . . ?
C6CA C5CA H5CA 112.8 . . ?
C6CA C5CA C4CA 134.5(10) . . ?
C4CA C5CA Nd1 73.8(6) . . ?
C4CA C5CA H5CA 112.8 . . ?
Nd1 C6CA H6CA 135.7 . . ?
C5CA C6CA Nd1 72.6(6) . . ?
C5CA C6CA H6CA 112.7 . . ?
C5BA C6CA Nd1 75.4(6) . . ?
C5BA C6CA C5CA 134.7(10) . . ?
C5BA C6CA H6CA 112.7 . . ?
Nd1 C4CA H4CA 130.1 . . ?
C5CA C4CA Nd1 75.4(6) . . ?
C5CA C4CA H4CA 112.4 . . ?
C5CA C4CA C3CA 135.2(10) . . ?
C3CA C4CA Nd1 76.2(5) . . ?
C3CA C4CA H4CA 112.4 . . ?
Nd1 C2CA H2CA 133.9 . . ?
C3CA C2CA Nd1 75.3(5) . . ?
C3CA C2CA H2CA 112.2 . . ?
C8BA C2CA Nd1 74.3(6) . . ?
C8BA C2CA H2CA 112.2 . . ?
C8BA C2CA C3CA 135.5(9) . . ?
Nd1 C3CA H3CA 137.2 . . ?
C4CA C3CA Nd1 72.6(5) . . ?
C4CA C3CA C2CA 133.4(9) . . ?
C4CA C3CA H3CA 113.3 . . ?
C2CA C3CA Nd1 73.7(5) . . ?
C2CA C3CA H3CA 113.3 . . ?
Nd1 C8BA H8BA 130.1 . . ?
C2CA C8BA Nd1 75.1(6) . . ?
C2CA C8BA H8BA 112.6 . . ?
C6BA C8BA Nd1 76.3(6) . . ?
C6BA C8BA C2CA 134.9(9) . . ?
C6BA C8BA H8BA 112.6 . . ?
Nd1 C5BA H5BA 138.0 . . ?
C6CA C5BA Nd1 75.1(6) . . ?
C6CA C5BA H5BA 111.3 . . ?
C6CA C5BA C6BA 137.5(10) . . ?
C6BA C5BA Nd1 73.6(6) . . ?
C6BA C5BA H5BA 111.3 . . ?
Nd1 C6BA H6BA 131.5 . . ?
C8BA C6BA Nd1 73.5(6) . . ?
C8BA C6BA C5BA 133.8(10) . . ?
C8BA C6BA H6BA 113.1 . . ?
C5BA C6BA Nd1 76.3(6) . . ?
C5BA C6BA H6BA 113.1 . . ?

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
Nd3 C30 C29 C28 -68.7(3) . . . . ?
Nd3 C30 C29 C29A 121.0(5) . . . . ?
Nd3 C30 C31 C27 68.3(3) . . . . ?
Nd3 C30 C31 C31A -119.3(5) . . . . ?
Nd3 C27 C28 C29 68.1(3) . . . . ?
Nd3 C27 C28 C28A -117.3(5) . . . . ?
Nd3 C27 C31 C30 -68.0(3) . . . . ?
Nd3 C27 C31 C31A 119.7(5) . . . . ?
Nd3 C29 C28 C27 -68.6(3) . . . . ?
Nd3 C29 C28 C28A 116.6(5) . . . . ?
Nd3 C34 C35 C36 -45.3(6) . . . . ?
Nd3 C34 C33 C32 54.2(5) . . . . ?
Nd3 C9AA C38 C37 52.0(6) . . . . ?
Nd3 C9AA C32 C33 -49.0(6) . . . . ?
Nd3 C38 C37 C36 53.2(6) . . . . ?
Nd3 C37 C36 C35 47.8(6) . . . . ?
Nd3 C35 C36 C37 -47.0(6) . . . . ?
Nd3 C32 C33 C34 -54.8(5) . . . . ?
Nd4 C41 C42 C43 67.1(3) . . . . ?
Nd4 C41 C42 C42A -121.1(5) . . . . ?
Nd4 C41 C40 C39 -68.9(3) . . . . ?
Nd4 C41 C40 C40A 113.1(5) . . . . ?
Nd4 C42 C43 C43A -116.9(5) . . . . ?
Nd4 C42 C43 C39 67.7(3) . . . . ?
Nd4 C40 C39 C39A 115.2(5) . . . . ?
Nd4 C40 C39 C43 -69.0(3) . . . . ?
Nd4 C43 C39 C39A -116.0(5) . . . . ?
Nd4 C43 C39 C40 68.1(3) . . . . ?
Nd4 C5AA C7BA C0CA -46.5(11) . . . . ?
Nd4 C5AA C1AA C9BA 51.8(12) . . . . ?
Nd4 C7BA C0CA C2AA -53.4(11) . . . . ?
Nd4 C2AA C4AA C3AA -44.5(11) . . . . ?
Nd4 C2AA C0CA C7BA 53.6(11) . . . . ?
Nd4 C1AA C9BA C3AA 52.6(12) . . . . ?
Nd4 C3AA C4AA C2AA 43.8(11) . . . . ?
Nd4 C3AA C9BA C1AA -51.8(12) . . . . ?
Nd4 C50 C1CA C44 -50.6(11) . . . . ?
Nd4 C50 C49 C48 49.9(13) . . . . ?
Nd4 C1CA C44 C45 -55.1(11) . . . . ?
Nd4 C45 C46 C47 -43.7(13) . . . . ?
Nd4 C45 C44 C1CA 54.2(11) . . . . ?
Nd4 C49 C48 C47 55.3(12) . . . . ?
Nd4 C47 C46 C45 43.8(13) . . . . ?
Nd4 C47 C48 C49 -54.5(12) . . . . ?
C30 C29 C28 Nd3 68.7(3) . . . . ?
C30 C29 C28 C27 0.1(5) . . . . ?
C30 C29 C28 C28A -174.7(4) . . . . ?
C29 C30 C31 Nd3 -68.1(3) . . . . ?
C29 C30 C31 C27 0.2(5) . . . . ?
C29 C30 C31 C31A 172.6(4) . . . . ?
C30A C30 C29 Nd3 -115.0(5) . . . . ?
C30A C30 C29 C28 176.2(4) . . . . ?
C30A C30 C29 C29A 5.9(8) . . . . ?
C30A C30 C31 Nd3 115.4(4) . . . . ?
C30A C30 C31 C27 -176.3(4) . . . . ?
C30A C30 C31 C31A -3.9(8) . . . . ?
C28 C27 C31 Nd3 67.8(3) . . . . ?
C28 C27 C31 C30 -0.2(5) . . . . ?
C28 C27 C31 C31A -172.5(4) . . . . ?
C29A C29 C28 Nd3 -120.5(4) . . . . ?
C29A C29 C28 C27 170.9(4) . . . . ?
C29A C29 C28 C28A -3.8(7) . . . . ?
C27A C27 C28 Nd3 117.0(5) . . . . ?
C27A C27 C28 C29 -174.9(5) . . . . ?
C27A C27 C28 C28A -0.3(8) . . . . ?
C27A C27 C31 Nd3 -117.1(5) . . . . ?
C27A C27 C31 C30 174.9(5) . . . . ?
C27A C27 C31 C31A 2.6(8) . . . . ?
C31 C30 C29 Nd3 68.5(3) . . . . ?
C31 C30 C29 C28 -0.2(5) . . . . ?
C31 C30 C29 C29A -170.5(4) . . . . ?
C31 C27 C28 Nd3 -68.0(3) . . . . ?
C31 C27 C28 C29 0.0(5) . . . . ?
C31 C27 C28 C28A 174.7(4) . . . . ?
Nd2 C2 C1 C5 -68.2(3) . . . . ?
Nd2 C2 C1 C1A 115.9(5) . . . . ?
Nd2 C2 C3 C4 68.3(3) . . . . ?
Nd2 C2 C3 C3A -119.9(4) . . . . ?
Nd2 C9 C10 C11 -49.9(6) . . . . ?
Nd2 C9 C8 C7 50.5(6) . . . . ?
Nd2 C4 C3 C2 -67.7(3) . . . . ?
Nd2 C4 C3 C3A 120.7(4) . . . . ?
Nd2 C4 C5 C1 67.9(3) . . . . ?
Nd2 C4 C5 C5A -118.4(5) . . . . ?
Nd2 C1 C5 C4 -67.8(3) . . . . ?
Nd2 C1 C5 C5A 118.7(5) . . . . ?
Nd2 C11 C10 C9 48.5(6) . . . . ?
Nd2 C11 C12 C13 -46.8(6) . . . . ?
Nd2 C7 C8 C9 -49.8(6) . . . . ?
Nd2 C7 C6 C13 51.5(6) . . . . ?
Nd2 C12 C13 C6 -52.8(6) . . . . ?
Nd2 C6 C13 C12 53.7(6) . . . . ?
Nd1 C17 C16 C16A 112.9(5) . . . . ?
Nd1 C17 C16 C15 -69.0(3) . . . . ?
Nd1 C17 C18 C14 66.2(4) . . . . ?
Nd1 C17 C18 C18A -120.3(5) . . . . ?
Nd1 C16 C15 C14 -69.4(3) . . . . ?
Nd1 C16 C15 C15A 115.9(5) . . . . ?
Nd1 C14 C18 C17 -65.8(4) . . . . ?
Nd1 C14 C18 C18A 120.8(5) . . . . ?
Nd1 C14 C15 C16 68.1(3) . . . . ?
Nd1 C14 C15 C15A -117.0(5) . . . . ?
Nd1 C0BA C8AA C7AA 53.8(18) . . . . ?
Nd1 C0BA C1BA C2BA -50.0(18) . . . . ?
Nd1 C8AA C7AA C0AA 52.0(18) . . . . ?
Nd1 C0AA C7AA C8AA -50.6(18) . . . . ?
Nd1 C0AA C4BA C3BA 42.8(19) . . . . ?
Nd1 C3BA C4BA C0AA -42.7(19) . . . . ?
Nd1 C3BA C2BA C1BA 53.1(17) . . . . ?
Nd1 C1BA C2BA C3BA -54.0(17) . . . . ?
Nd1 C5CA C6CA C5BA -47.0(12) . . . . ?
Nd1 C5CA C4CA C3CA 52.3(11) . . . . ?
Nd1 C6CA C5BA C6BA -43.8(13) . . . . ?
Nd1 C4CA C3CA C2CA 45.3(10) . . . . ?
Nd1 C2CA C3CA C4CA -45.0(10) . . . . ?
Nd1 C2CA C8BA C6BA 52.3(12) . . . . ?
Nd1 C8BA C6BA C5BA 51.3(12) . . . . ?
Nd1 C5BA C6BA C8BA -50.3(12) . . . . ?
C2 C1 C5 Nd2 67.5(3) . . . . ?
C2 C1 C5 C4 -0.4(5) . . . . ?
C2 C1 C5 C5A -173.9(4) . . . . ?
C2A C2 C1 Nd2 -115.5(5) . . . . ?
C2A C2 C1 C5 176.2(5) . . . . ?
C2A C2 C1 C1A 0.4(8) . . . . ?
C2A C2 C3 Nd2 115.0(5) . . . . ?
C2A C2 C3 C4 -176.7(4) . . . . ?
C2A C2 C3 C3A -4.8(7) . . . . ?
C1 C2 C3 Nd2 -69.7(3) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C1 C2 C3 C3A 170.5(4) . . . . ?
C11 C12 C13 Nd2 47.6(6) . . . . ?
C11 C12 C13 C6 -5.2(11) . . . . ?
C7 C6 C13 Nd2 -51.7(6) . . . . ?
C7 C6 C13 C12 2.1(11) . . . . ?
C10 C9 C8 Nd2 -54.8(6) . . . . ?
C10 C9 C8 C7 -4.3(11) . . . . ?
C10 C11 C12 Nd2 44.6(6) . . . . ?
C10 C11 C12 C13 -2.1(11) . . . . ?
C12 C11 C10 Nd2 -45.0(6) . . . . ?
C12 C11 C10 C9 3.5(11) . . . . ?
C8 C9 C10 Nd2 54.2(6) . . . . ?
C8 C9 C10 C11 4.3(11) . . . . ?
C8 C7 C6 Nd2 -44.0(6) . . . . ?
C8 C7 C6 C13 7.5(11) . . . . ?
C3 C2 C1 Nd2 69.3(3) . . . . ?
C3 C2 C1 C5 1.1(5) . . . . ?
C3 C2 C1 C1A -174.7(5) . . . . ?
C3 C4 C5 Nd2 -68.5(3) . . . . ?
C3 C4 C5 C1 -0.5(5) . . . . ?
C3 C4 C5 C5A 173.1(4) . . . . ?
C6 C7 C8 Nd2 44.1(6) . . . . ?
C6 C7 C8 C9 -5.7(11) . . . . ?
C5 C4 C3 Nd2 68.8(3) . . . . ?
C5 C4 C3 C2 1.2(5) . . . . ?
C5 C4 C3 C3A -170.4(4) . . . . ?
C4A C4 C3 Nd2 -116.0(5) . . . . ?
C4A C4 C3 C2 176.4(4) . . . . ?
C4A C4 C3 C3A 4.7(8) . . . . ?
C4A C4 C5 Nd2 116.3(5) . . . . ?
C4A C4 C5 C1 -175.7(4) . . . . ?
C4A C4 C5 C5A -2.1(8) . . . . ?
C1A C1 C5 Nd2 -116.7(5) . . . . ?
C1A C1 C5 C4 175.4(5) . . . . ?
C1A C1 C5 C5A 1.9(8) . . . . ?
C41 C42 C43 Nd4 -66.5(3) . . . . ?
C41 C42 C43 C43A 176.6(5) . . . . ?
C41 C42 C43 C39 1.2(6) . . . . ?
C41 C40 C39 Nd4 68.9(3) . . . . ?
C41 C40 C39 C39A -175.9(5) . . . . ?
C41 C40 C39 C43 -0.2(5) . . . . ?
C42 C41 C40 Nd4 69.9(4) . . . . ?
C42 C41 C40 C39 0.9(6) . . . . ?
C42 C41 C40 C40A -177.0(4) . . . . ?
C42 C43 C39 Nd4 -68.8(3) . . . . ?
C42 C43 C39 C39A 175.2(4) . . . . ?
C42 C43 C39 C40 -0.7(5) . . . . ?
C17 C16 C15 Nd1 69.3(3) . . . . ?
C17 C16 C15 C14 -0.1(5) . . . . ?
C17 C16 C15 C15A -174.8(5) . . . . ?
C16 C17 C18 Nd1 -68.0(3) . . . . ?
C16 C17 C18 C14 -1.8(6) . . . . ?
C16 C17 C18 C18A 171.7(5) . . . . ?
C40 C41 C42 Nd4 -68.4(3) . . . . ?
C40 C41 C42 C43 -1.3(6) . . . . ?
C40 C41 C42 C42A 170.5(5) . . . . ?
C43A C43 C39 Nd4 115.8(5) . . . . ?
C43A C43 C39 C39A -0.2(8) . . . . ?
C43A C43 C39 C40 -176.1(5) . . . . ?
C16A C16 C15 Nd1 -112.7(5) . . . . ?
C16A C16 C15 C14 177.9(5) . . . . ?
C16A C16 C15 C15A 3.3(8) . . . . ?
C18 C17 C16 Nd1 70.2(4) . . . . ?
C18 C17 C16 C16A -176.9(5) . . . . ?
C18 C17 C16 C15 1.2(6) . . . . ?
C18 C14 C15 Nd1 -69.1(3) . . . . ?
C18 C14 C15 C16 -1.0(6) . . . . ?
C18 C14 C15 C15A 173.9(5) . . . . ?
C14A C14 C18 Nd1 -118.1(5) . . . . ?
C14A C14 C18 C17 176.1(5) . . . . ?
C14A C14 C18 C18A 2.6(8) . . . . ?
C14A C14 C15 Nd1 116.5(5) . . . . ?
C14A C14 C15 C16 -175.4(5) . . . . ?
C14A C14 C15 C15A -0.5(8) . . . . ?
C17A C17 C16 Nd1 -113.9(5) . . . . ?
C17A C17 C16 C16A -1.0(8) . . . . ?
C17A C17 C16 C15 177.1(5) . . . . ?
C17A C17 C18 Nd1 116.1(5) . . . . ?
C17A C17 C18 C14 -177.7(5) . . . . ?
C17A C17 C18 C18A -4.2(8) . . . . ?
C40A C40 C39 Nd4 -113.2(5) . . . . ?
C40A C40 C39 C39A 2.0(8) . . . . ?
C40A C40 C39 C43 177.7(5) . . . . ?
C15 C14 C18 Nd1 67.5(3) . . . . ?
C15 C14 C18 C17 1.7(6) . . . . ?
C15 C14 C18 C18A -171.7(5) . . . . ?
O4 S2 C4DA F6 63.3(4) . . . . ?
O4 S2 C4DA F4 -177.8(4) . . . . ?
O4 S2 C4DA F5 -57.7(4) . . . . ?
O3 S1 C3DA F1 66.2(5) . . . . ?
O3 S1 C3DA F2 -173.7(4) . . . . ?
O3 S1 C3DA F3 -53.9(5) . . . . ?
O6 S2 O4 Nd3 8.2(7) . . . . ?
O6 S2 C4DA F6 -54.9(4) . . . . ?
O6 S2 C4DA F4 64.1(4) . . . . ?
O6 S2 C4DA F5 -175.9(4) . . . . ?
O1 S1 O3 Nd2 12.2(9) . . . . ?
O1 S1 C3DA F1 -51.6(5) . . . . ?
O1 S1 C3DA F2 68.5(5) . . . . ?
O1 S1 C3DA F3 -171.7(4) . . . . ?
C42A C42 C43 Nd4 121.6(5) . . . . ?
C42A C42 C43 C43A 4.7(8) . . . . ?
C42A C42 C43 C39 -170.7(5) . . . . ?
C41A C41 C42 Nd4 114.4(5) . . . . ?
C41A C41 C42 C43 -178.5(5) . . . . ?
C41A C41 C42 C42A -6.6(8) . . . . ?
C41A C41 C40 Nd4 -113.0(5) . . . . ?
C41A C41 C40 C39 178.1(5) . . . . ?
C41A C41 C40 C40A 0.1(8) . . . . ?
O5 S2 O4 Nd3 144.0(6) . . . . ?
O5 S2 C4DA F6 -176.5(4) . . . . ?
O5 S2 C4DA F4 -57.5(4) . . . . ?
O5 S2 C4DA F5 62.5(4) . . . . ?
O2 S1 O3 Nd2 147.7(8) . . . . ?
O2 S1 C3DA F1 -173.3(4) . . . . ?
O2 S1 C3DA F2 -53.1(5) . . . . ?
O2 S1 C3DA F3 66.6(5) . . . . ?
C4DA S2 O4 Nd3 -103.6(6) . . . . ?
C3DA S1 O3 Nd2 -99.3(8) . . . . ?
C127 C122 C123 C124 0.5(10) . . . . ?
C127 C126 C125 C124 0.3(12) . . . . ?
C122 C127 C126 C125 -0.7(11) . . . . ?
C126 C127 C122 C123 0.3(10) . . . . ?
C126 C127 C122 C121 179.9(7) . . . . ?
C125 C124 C123 C122 -0.9(11) . . . . ?
C108 C109 C110 C111 -1.6(14) . . . . ?
C109 C108 C113 C112 1.7(10) . . . . ?
C109 C110 C111 C112 -0.5(14) . . . . ?
C120 C119 C118 C117 0.8(8) . . . . ?
C120 C115 C116 C117 1.0(7) . . . . ?
C119 C120 C115 C116 -0.8(7) . . . . ?
C119 C120 C115 C114 178.0(5) . . . . ?
C119 C118 C117 C116 -0.6(8) . . . . ?
C118 C117 C116 C115 -0.3(8) . . . . ?
C111 C112 C113 C108 -3.6(12) . . . . ?
C113 C108 C109 C110 0.8(12) . . . . ?
C113 C112 C111 C110 3.0(14) . . . . ?
C107 C108 C109 C110 -180.0(8) . . . . ?
C107 C108 C113 C112 -177.5(7) . . . . ?
C115 C120 C119 C118 -0.1(8) . . . . ?
C114 C115 C116 C117 -177.8(5) . . . . ?
C123 C124 C125 C126 0.5(12) . . . . ?
C121 C122 C123 C124 -179.1(7) . . . . ?
C34 C35 C36 Nd3 44.9(6) . . . . ?
C34 C35 C36 C37 -2.0(11) . . . . ?
C9AA C38 C37 Nd3 -52.0(6) . . . . ?
C9AA C38 C37 C36 1.2(10) . . . . ?
C9AA C32 C33 Nd3 49.4(6) . . . . ?
C9AA C32 C33 C34 -5.4(10) . . . . ?
C38 C9AA C32 Nd3 44.9(6) . . . . ?
C38 C9AA C32 C33 -4.2(11) . . . . ?
C38 C37 C36 Nd3 -52.1(6) . . . . ?
C38 C37 C36 C35 -4.3(10) . . . . ?
C35 C34 C33 Nd3 -49.3(6) . . . . ?
C35 C34 C33 C32 4.9(10) . . . . ?
C32 C9AA C38 Nd3 -44.9(6) . . . . ?
C32 C9AA C38 C37 7.1(11) . . . . ?
C33 C34 C35 Nd3 48.1(6) . . . . ?
C33 C34 C35 C36 2.9(11) . . . . ?
C103 C102 C1J C100 -178.6 . . . . ?
C103 C102 C104 C105 178.5 . . . . ?
C102 C1J C100 C106 0.0 . . . . ?
C1J C102 C104 C105 -0.3 . . . . ?
C1J C100 C106 C105 -0.2 . . . . ?
C100 C106 C105 C104 0.2 . . . . ?
C106 C105 C104 C102 0.1 . . . . ?
C104 C102 C1J C100 0.2 . . . . ?
C6AA C1B C1C C1D -178.5 . . . . ?
C6AA C1B C101 C1F 178.6 . . . . ?
C1B C1C C1D C1E -0.1 . . . . ?
C1C C1B C101 C1F -0.3 . . . . ?
C1C C1D C1E C1F -0.1 . . . . ?
C1D C1E C1F C101 0.1 . . . . ?
C1E C1F C101 C1B 0.1 . . . . ?
C101 C1B C1C C1D 0.3 . . . . ?
C5AA C7BA C0CA Nd4 47.3(11) . . . . ?
C5AA C7BA C0CA C2AA -6(2) . . . . ?
C5AA C1AA C9BA Nd4 -51.9(12) . . . . ?
C5AA C1AA C9BA C3AA 1(2) . . . . ?
C7BA C5AA C1AA Nd4 -45.4(12) . . . . ?
C7BA C5AA C1AA C9BA 6(2) . . . . ?
C1AA C5AA C7BA Nd4 45.2(12) . . . . ?
C1AA C5AA C7BA C0CA -1(2) . . . . ?
C4AA C2AA C0CA Nd4 -52.4(11) . . . . ?
C4AA C2AA C0CA C7BA 1.2(19) . . . . ?
C4AA C3AA C9BA Nd4 46.3(12) . . . . ?
C4AA C3AA C9BA C1AA -6(2) . . . . ?
C9BA C3AA C4AA Nd4 -45.5(12) . . . . ?
C9BA C3AA C4AA C2AA -2(2) . . . . ?
C0CA C2AA C4AA Nd4 50.8(11) . . . . ?
C0CA C2AA C4AA C3AA 6(2) . . . . ?
C50 C1CA C44 Nd4 51.0(12) . . . . ?
C50 C1CA C44 C45 -4(2) . . . . ?
C50 C49 C48 Nd4 -50.1(13) . . . . ?
C50 C49 C48 C47 5(2) . . . . ?
C1CA C50 C49 Nd4 -43.4(13) . . . . ?
C1CA C50 C49 C48 6(2) . . . . ?
C49 C50 C1CA Nd4 43.4(13) . . . . ?
C49 C50 C1CA C44 -7(2) . . . . ?
C46 C45 C44 Nd4 -48.1(12) . . . . ?
C46 C45 C44 C1CA 6(2) . . . . ?
C46 C47 C48 Nd4 48.8(12) . . . . ?
C46 C47 C48 C49 -6(2) . . . . ?
C48 C47 C46 Nd4 -47.9(12) . . . . ?
C48 C47 C46 C45 -4(2) . . . . ?
C44 C45 C46 Nd4 47.0(12) . . . . ?
C44 C45 C46 C47 3(2) . . . . ?
C0BA C8AA C7AA Nd1 -53.6(18) . . . . ?
C0BA C8AA C7AA C0AA -2(3) . . . . ?
C0BA C1BA C2BA Nd1 49.5(18) . . . . ?
C0BA C1BA C2BA C3BA -5(3) . . . . ?
C8AA C0BA C1BA Nd1 45.1(18) . . . . ?
C8AA C0BA C1BA C2BA -5(3) . . . . ?
C7AA C0AA C4BA Nd1 -48.9(18) . . . . ?
C7AA C0AA C4BA C3BA -6(3) . . . . ?
C1BA C0BA C8AA Nd1 -45.3(18) . . . . ?
C1BA C0BA C8AA C7AA 9(3) . . . . ?
C4BA C0AA C7AA Nd1 50.2(18) . . . . ?
C4BA C0AA C7AA C8AA 0(3) . . . . ?
C4BA C3BA C2BA Nd1 -50(2) . . . . ?
C4BA C3BA C2BA C1BA 3(3) . . . . ?
C2BA C3BA C4BA Nd1 48(2) . . . . ?
C2BA C3BA C4BA C0AA 6(3) . . . . ?
C5CA C6CA C5BA Nd1 46.2(12) . . . . ?
C5CA C6CA C5BA C6BA 2(2) . . . . ?
C5CA C4CA C3CA Nd1 -52.0(11) . . . . ?
C5CA C4CA C3CA C2CA -6.7(19) . . . . ?
C6CA C5CA C4CA Nd1 -52.9(12) . . . . ?
C6CA C5CA C4CA C3CA -1(2) . . . . ?
C6CA C5BA C6BA Nd1 44.2(13) . . . . ?
C6CA C5BA C6BA C8BA -6(2) . . . . ?
C4CA C5CA C6CA Nd1 51.7(11) . . . . ?
C4CA C5CA C6CA C5BA 5(2) . . . . ?
C2CA C8BA C6BA Nd1 -52.0(12) . . . . ?
C2CA C8BA C6BA C5BA -1(2) . . . . ?
C3CA C2CA C8BA Nd1 -48.5(11) . . . . ?
C3CA C2CA C8BA C6BA 4(2) . . . . ?
C8BA C2CA C3CA Nd1 48.2(11) . . . . ?
C8BA C2CA C3CA C4CA 3.2(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_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_COTNdCptttTHF
_database_code_depnum_ccdc_archive 'CCDC 2170525'
loop_
_audit_author_name
_audit_author_address
'Moritz Bernhardt'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C29 H45 Nd O'
_chemical_formula_sum            'C29 H45 Nd O'
_chemical_formula_weight         553.916
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Nd -0.03794 3.14107 22.68450 19.68470 12.77400 2.85137 2.66248 0.21063 15.88500
137.90300 1.98485994339
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   18.3040(4)
_cell_length_b                   15.4886(3)
_cell_length_c                   18.7216(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5307.64(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.44
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1282 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.7242. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear greenish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       plate
_exptl_crystal_F_000             2296.870
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            309546
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.04
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART Apex2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                7173
_reflns_number_total             9241
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.4424
_refine_diff_density_min         -1.3177
_refine_diff_density_rms         0.1653
_refine_ls_d_res_high            0.6700
_refine_ls_d_res_low             9.9969
_refine_ls_goodness_of_fit_ref   1.1344
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9241
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.1308
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0034P)²+7.4367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0501
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C1
 with sigma of 0.02
 C6-C7 \\sim C7-C8 \\sim C8-C9 \\sim C9-C10 \\sim C10-C11 \\sim C11-C12 \\sim
C12-C13 \\sim C13-C6
 with sigma of 0.02
 C5-H5 \\sim C2-H2
 with sigma of 0.02
 C6-H6 \\sim C7-H7 \\sim C8-H8 \\sim C9-H9 \\sim C10-H10 \\sim C11-H11 \\sim
C12-H12 \\sim C13-H13
 with sigma of 0.02
2. Restrained planarity
 C1, C2, C3, C4, C5
 with sigma of 0.1
 C6, C7, C8, C9, C10, C11, C12, C13
 with sigma of 0.1
3. Rigid bond restraints
 C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7, C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Nd1 Nd 0.121424(5) 0.898059(6) 0.315728(5) 0.01021(3) Uani 1.000000 . .
O4 O 0.18953(7) 0.75976(9) 0.35979(7) 0.0146(3) Uani 1.000000 . .
C103 C -0.11940(12) 0.90142(15) 0.38010(11) 0.0209(4) Uani 1.000000 . .
C2 C -0.01943(9) 0.89402(12) 0.25810(9) 0.0107(3) Uani 1.000000 D U
C403 C 0.12183(11) 0.64328(12) 0.21701(10) 0.0154(3) Uani 1.000000 . .
C400 C 0.11169(9) 0.72905(11) 0.17698(9) 0.0116(3) Uani 1.000000 . .
C3 C 0.02598(9) 0.87085(12) 0.19923(9) 0.0107(3) Uani 1.000000 D U
C1 C -0.01921(9) 0.82899(11) 0.31032(9) 0.0102(3) Uani 1.000000 D U
C6 C 0.12044(12) 0.99360(13) 0.43467(11) 0.0213(4) Uani 1.000000 D U
C4 C 0.05763(9) 0.78809(11) 0.21682(9) 0.0099(3) Uani 1.000000 D U
C302 C -0.03682(12) 0.87409(14) 0.08102(11) 0.0189(4) Uani 1.000000 . .
C101 C -0.02394(11) 0.81855(16) 0.44523(11) 0.0202(4) Uani 1.000000 . .
C30 C 0.01898(10) 0.92156(12) 0.12843(9) 0.0132(3) Uani 1.000000 . .
C100 C -0.06830(9) 0.82351(12) 0.37611(9) 0.0119(3) Uani 1.000000 . .
C16 C 0.29408(11) 0.71701(15) 0.42401(11) 0.0192(4) Uani 1.000000 . .
C7 C 0.07960(11) 1.03954(14) 0.38362(13) 0.0229(4) Uani 1.000000 D U
C301 C -0.01292(12) 1.01237(13) 0.14150(11) 0.0180(4) Uani 1.000000 . .
C11 C 0.25715(11) 0.96900(13) 0.31197(12) 0.0213(4) Uani 1.000000 D U
C5 C 0.02938(9) 0.76469(11) 0.28531(9) 0.0098(3) Uani 1.000000 D U
C14 C 0.16331(12) 0.71537(18) 0.42236(13) 0.0274(5) Uani 1.000000 . .
C10 C 0.21467(12) 1.01111(14) 0.25991(12) 0.0219(4) Uani 1.000000 D U
C102 C -0.11442(12) 0.74113(14) 0.37040(12) 0.0209(4) Uani 1.000000 . .
C8 C 0.09190(11) 1.06712(13) 0.31312(13) 0.0223(4) Uani 1.000000 D U
C17 C 0.26581(10) 0.73554(14) 0.34963(10) 0.0173(4) Uani 1.000000 . .
C9 C 0.14652(12) 1.05355(13) 0.26142(12) 0.0222(4) Uani 1.000000 D U
C401 C 0.18769(10) 0.77071(14) 0.17110(10) 0.0165(4) Uani 1.000000 . .
C13 C 0.19099(12) 0.95759(14) 0.43503(11) 0.0214(4) Uani 1.000000 D U
C12 C 0.24748(11) 0.94923(14) 0.38455(12) 0.0209(4) Uani 1.000000 D U
C15 C 0.22789(12) 0.67524(17) 0.45956(13) 0.0263(5) Uani 1.000000 . .
C303 C 0.09065(12) 0.93472(14) 0.08728(11) 0.0189(4) Uani 1.000000 . .
C402 C 0.08430(11) 0.70431(14) 0.10198(10) 0.0170(4) Uani 1.000000 . .
H5 H 0.0397(11) 0.7126(12) 0.3090(10) 0.007(5) Uiso 1.000000 D .
H6 H 0.0939(12) 0.9836(16) 0.4762(10) 0.026(7) Uiso 1.000000 D .
H2 H -0.0474(12) 0.9445(13) 0.2607(12) 0.015(6) Uiso 1.000000 D .
H13 H 0.2024(13) 0.9284(15) 0.4782(10) 0.026(7) Uiso 1.000000 D .
H10 H 0.2363(13) 1.0103(16) 0.2139(10) 0.026(7) Uiso 1.000000 D .
H11 H 0.3005(11) 0.9464(16) 0.2931(13) 0.028(7) Uiso 1.000000 D .
H9 H 0.1338(13) 1.0750(16) 0.2164(10) 0.027(7) Uiso 1.000000 D .
H12 H 0.2860(12) 0.9161(15) 0.4031(14) 0.034(7) Uiso 1.000000 D .
H7 H 0.0325(10) 1.0525(17) 0.3999(13) 0.033(7) Uiso 1.000000 D .
H8 H 0.0522(12) 1.0954(16) 0.2934(13) 0.032(7) Uiso 1.000000 D .
H17a H 0.2662(12) 0.6846(14) 0.3198(11) 0.013(5) Uiso 1.000000 . .
H40a H 0.0773(12) 0.6102(14) 0.2210(11) 0.011(5) Uiso 1.000000 . .
H30d H 0.0163(13) 1.0446(15) 0.1761(12) 0.018(6) Uiso 1.000000 . .
H40g H 0.0825(12) 0.7506(15) 0.0706(12) 0.012(5) Uiso 1.000000 . .
H40h H 0.1155(13) 0.6590(15) 0.0825(12) 0.018(6) Uiso 1.000000 . .
H40b H 0.1548(13) 0.6078(15) 0.1904(12) 0.017(6) Uiso 1.000000 . .
H40d H 0.2193(12) 0.7341(15) 0.1446(12) 0.018(6) Uiso 1.000000 . .
H40c H 0.1412(12) 0.6526(14) 0.2650(12) 0.011(5) Uiso 1.000000 . .
H30a H -0.0218(13) 0.8185(16) 0.0693(13) 0.022(6) Uiso 1.000000 . .
H10a H -0.1510(14) 0.9045(16) 0.3385(14) 0.027(7) Uiso 1.000000 . .
H10g H -0.0840(14) 0.6903(17) 0.3705(13) 0.029(7) Uiso 1.000000 . .
H17b H 0.2901(12) 0.7826(15) 0.3234(12) 0.017(6) Uiso 1.000000 . .
H10b H -0.0932(13) 0.9521(16) 0.3839(12) 0.018(6) Uiso 1.000000 . .
H30g H 0.1245(13) 0.9663(16) 0.1155(13) 0.024(6) Uiso 1.000000 . .
H30b H -0.0835(13) 0.8707(15) 0.1059(13) 0.020(6) Uiso 1.000000 . .
H40e H 0.1874(13) 0.8249(16) 0.1477(13) 0.019(6) Uiso 1.000000 . .
H10d H -0.0553(13) 0.8143(15) 0.4859(13) 0.021(6) Uiso 1.000000 . .
H40i H 0.0344(14) 0.6815(16) 0.1048(13) 0.023(6) Uiso 1.000000 . .
H10e H 0.0059(14) 0.7691(16) 0.4449(13) 0.025(7) Uiso 1.000000 . .
H40f H 0.2085(13) 0.7790(15) 0.2169(13) 0.021(6) Uiso 1.000000 . .
H30e H -0.0145(13) 1.0414(15) 0.0969(13) 0.021(6) Uiso 1.000000 . .
H10c H -0.1496(14) 0.8992(16) 0.4223(14) 0.027(7) Uiso 1.000000 . .
H16a H 0.3357(14) 0.6790(16) 0.4229(13) 0.026(7) Uiso 1.000000 . .
H30c H -0.0449(14) 0.9047(17) 0.0385(14) 0.029(7) Uiso 1.000000 . .
H10f H 0.0048(15) 0.8683(18) 0.4514(14) 0.034(7) Uiso 1.000000 . .
H30h H 0.0814(14) 0.9693(17) 0.0456(14) 0.032(7) Uiso 1.000000 . .
H10h H -0.1487(14) 0.7352(16) 0.4104(14) 0.029(7) Uiso 1.000000 . .
H14a H 0.1269(17) 0.676(2) 0.4102(16) 0.048(9) Uiso 1.000000 . .
H16b H 0.3076(13) 0.7702(16) 0.4482(13) 0.023(6) Uiso 1.000000 . .
H10i H -0.1413(15) 0.7424(18) 0.3267(15) 0.034(7) Uiso 1.000000 . .
H30f H -0.0630(14) 1.0094(16) 0.1592(13) 0.024(6) Uiso 1.000000 . .
H14b H 0.1399(19) 0.760(2) 0.4539(19) 0.069(11) Uiso 1.000000 . .
H15a H 0.2275(18) 0.616(2) 0.4510(17) 0.059(10) Uiso 1.000000 . .
H15b H 0.2277(16) 0.684(2) 0.5085(17) 0.048(9) Uiso 1.000000 . .
H30i H 0.1103(13) 0.8838(16) 0.0716(13) 0.020(6) Uiso 1.000000 . .


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 O4 2.6121(13) . ?
Nd1 C1 2.7895(17) . ?
Nd1 C6 2.6737(19) . ?
Nd1 C4 2.7738(17) . ?
Nd1 C7 2.646(2) . ?
Nd1 C11 2.7174(19) . ?
Nd1 C5 2.7258(17) . ?
Nd1 C10 2.659(2) . ?
Nd1 C8 2.674(2) . ?
Nd1 C9 2.654(2) . ?
Nd1 C13 2.731(2) . ?
Nd1 C12 2.759(2) . ?
O4 C14 1.441(2) . ?
O4 C17 1.458(2) . ?
C103 C100 1.529(3) . ?
C2 C3 1.426(2) . ?
C2 C1 1.404(2) . ?
C403 C400 1.536(3) . ?
C400 C4 1.540(2) . ?
C400 C401 1.537(3) . ?
C400 C402 1.539(3) . ?
C3 C4 1.445(2) . ?
C3 C30 1.546(2) . ?
C1 C100 1.527(2) . ?
C1 C5 1.415(2) . ?
C6 C7 1.406(3) . ?
C6 C13 1.407(3) . ?
C4 C5 1.429(2) . ?
C302 C30 1.540(3) . ?
C101 C100 1.530(3) . ?
C30 C301 1.542(3) . ?
C30 C303 1.535(3) . ?
C100 C102 1.534(3) . ?
C16 C17 1.513(3) . ?
C16 C15 1.526(3) . ?
C7 C8 1.405(3) . ?
C11 C10 1.407(3) . ?
C11 C12 1.404(3) . ?
C14 C15 1.506(3) . ?
C10 C9 1.410(3) . ?
C8 C9 1.407(3) . ?
C13 C12 1.407(3) . ?

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
C1 Nd1 O4 97.90(5) . . ?
C6 Nd1 O4 101.19(6) . . ?
C6 Nd1 C1 103.67(6) . . ?
C4 Nd1 O4 84.73(5) . . ?
C4 Nd1 C1 49.59(5) . . ?
C4 Nd1 C6 153.26(6) . . ?
C7 Nd1 O4 131.71(6) . . ?
C7 Nd1 C1 93.90(6) . . ?
C7 Nd1 C6 30.65(7) . . ?
C7 Nd1 C4 135.02(6) . . ?
C11 Nd1 O4 84.46(5) . . ?
C11 Nd1 C1 176.21(6) . . ?
C11 Nd1 C6 78.69(6) . . ?
C11 Nd1 C4 128.02(6) . . ?
C11 Nd1 C7 86.68(6) . . ?
C5 Nd1 O4 74.90(5) . . ?
C5 Nd1 C1 29.70(5) . . ?
C5 Nd1 C6 126.10(6) . . ?
C5 Nd1 C4 30.11(5) . . ?
C5 Nd1 C7 123.30(6) . . ?
C5 Nd1 C11 150.01(6) . . ?
C10 Nd1 O4 110.96(6) . . ?
C10 Nd1 C1 146.16(6) . . ?
C10 Nd1 C6 88.12(6) . . ?
C10 Nd1 C4 114.34(6) . . ?
C10 Nd1 C7 80.16(7) . . ?
C10 Nd1 C11 30.32(7) . . ?
C10 Nd1 C5 144.45(6) . . ?
C8 Nd1 O4 154.85(5) . . ?
C8 Nd1 C1 100.86(6) . . ?
C8 Nd1 C6 58.12(7) . . ?
C8 Nd1 C4 120.27(6) . . ?
C8 Nd1 C7 30.63(7) . . ?
C8 Nd1 C11 77.78(6) . . ?
C8 Nd1 C5 127.83(6) . . ?
C8 Nd1 C10 58.52(7) . . ?
C9 Nd1 O4 141.49(6) . . ?
C9 Nd1 C1 119.59(6) . . ?
C9 Nd1 C6 79.51(7) . . ?
C9 Nd1 C4 111.98(6) . . ?
C9 Nd1 C7 58.85(7) . . ?
C9 Nd1 C11 57.65(7) . . ?
C9 Nd1 C5 135.61(6) . . ?
C9 Nd1 C10 30.78(7) . . ?
C9 Nd1 C8 30.63(7) . . ?
C13 Nd1 O4 78.24(5) . . ?
C13 Nd1 C1 126.11(6) . . ?
C13 Nd1 C6 30.15(7) . . ?
C13 Nd1 C4 161.71(6) . . ?
C13 Nd1 C7 57.49(7) . . ?
C13 Nd1 C11 57.21(7) . . ?
C13 Nd1 C5 135.63(6) . . ?
C13 Nd1 C10 78.46(7) . . ?
C13 Nd1 C8 77.21(7) . . ?
C13 Nd1 C9 85.77(6) . . ?
C12 Nd1 O4 71.88(5) . . ?
C12 Nd1 C1 154.01(6) . . ?
C12 Nd1 C6 57.16(7) . . ?
C12 Nd1 C4 147.17(6) . . ?
C12 Nd1 C7 77.27(6) . . ?
C12 Nd1 C11 29.70(6) . . ?
C12 Nd1 C5 146.32(6) . . ?
C12 Nd1 C10 57.15(7) . . ?
C12 Nd1 C8 84.04(6) . . ?
C12 Nd1 C9 76.91(6) . . ?
C12 Nd1 C13 29.69(6) . . ?
C14 O4 Nd1 119.28(12) . . ?
C17 O4 Nd1 128.81(11) . . ?
C17 O4 C14 107.60(15) . . ?
C1 C2 C3 110.85(16) . . ?
C4 C400 C403 110.78(14) . . ?
C401 C400 C403 106.77(15) . . ?
C401 C400 C4 111.53(15) . . ?
C402 C400 C403 105.60(15) . . ?
C402 C400 C4 112.35(14) . . ?
C402 C400 C401 109.50(15) . . ?
C4 C3 C2 106.31(15) . . ?
C30 C3 C2 119.10(15) . . ?
C30 C3 C4 132.79(15) . . ?
C2 C1 Nd1 75.68(10) . . ?
C100 C1 Nd1 122.35(11) . . ?
C100 C1 C2 126.87(15) . . ?
C5 C1 Nd1 72.66(9) . . ?
C5 C1 C2 106.05(15) . . ?
C5 C1 C100 126.70(15) . . ?
C7 C6 Nd1 73.60(11) . . ?
C13 C6 Nd1 77.20(11) . . ?
C13 C6 C7 133.8(2) . . ?
C400 C4 Nd1 114.67(10) . . ?
C3 C4 Nd1 77.06(10) . . ?
C3 C4 C400 132.39(15) . . ?
C5 C4 Nd1 73.09(10) . . ?
C5 C4 C400 121.09(15) . . ?
C5 C4 C3 106.52(15) . . ?
C302 C30 C3 107.85(15) . . ?
C301 C30 C3 111.02(15) . . ?
C301 C30 C302 106.01(16) . . ?
C303 C30 C3 115.28(15) . . ?
C303 C30 C302 109.93(16) . . ?
C303 C30 C301 106.38(16) . . ?
C1 C100 C103 110.83(15) . . ?
C101 C100 C103 108.85(16) . . ?
C101 C100 C1 111.89(14) . . ?
C102 C100 C103 108.87(16) . . ?
C102 C100 C1 108.30(15) . . ?
C102 C100 C101 108.02(16) . . ?
C15 C16 C17 102.13(17) . . ?
C6 C7 Nd1 75.74(11) . . ?
C8 C7 Nd1 75.78(12) . . ?
C8 C7 C6 135.0(2) . . ?
C10 C11 Nd1 72.55(11) . . ?
C12 C11 Nd1 76.79(11) . . ?
C12 C11 C10 134.6(2) . . ?
C1 C5 Nd1 77.64(10) . . ?
C4 C5 Nd1 76.80(10) . . ?
C4 C5 C1 110.23(15) . . ?
C15 C14 O4 108.14(17) . . ?
C11 C10 Nd1 77.13(12) . . ?
C9 C10 Nd1 74.41(11) . . ?
C9 C10 C11 133.7(2) . . ?
C7 C8 Nd1 73.60(12) . . ?
C9 C8 Nd1 73.90(11) . . ?
C9 C8 C7 135.6(2) . . ?
C16 C17 O4 104.84(15) . . ?
C10 C9 Nd1 74.80(11) . . ?
C8 C9 Nd1 75.47(12) . . ?
C8 C9 C10 135.4(2) . . ?
C6 C13 Nd1 72.66(11) . . ?
C12 C13 Nd1 76.25(11) . . ?
C12 C13 C6 135.1(2) . . ?
C11 C12 Nd1 73.51(11) . . ?
C13 C12 Nd1 74.07(11) . . ?
C13 C12 C11 136.3(2) . . ?
C14 C15 C16 104.27(18) . . ?

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
Nd1 O4 C14 C15 -148.50(18) . . . . ?
Nd1 O4 C17 C16 126.58(16) . . . . ?
Nd1 C1 C2 C3 68.95(10) . . . . ?
Nd1 C1 C100 C103 95.08(14) . . . . ?
Nd1 C1 C100 C101 -26.62(15) . . . . ?
Nd1 C1 C100 C102 -145.57(14) . . . . ?
Nd1 C1 C5 C4 -70.74(10) . . . . ?
Nd1 C6 C7 C8 -52.25(15) . . . . ?
Nd1 C6 C13 C12 48.26(16) . . . . ?
Nd1 C4 C400 C403 90.43(12) . . . . ?
Nd1 C4 C400 C401 -28.35(12) . . . . ?
Nd1 C4 C400 C402 -151.73(12) . . . . ?
Nd1 C4 C3 C2 -67.22(10) . . . . ?
Nd1 C4 C3 C30 128.73(11) . . . . ?
Nd1 C4 C5 C1 71.30(10) . . . . ?
Nd1 C7 C6 C13 53.00(16) . . . . ?
Nd1 C7 C8 C9 -44.49(16) . . . . ?
Nd1 C11 C10 C9 53.16(15) . . . . ?
Nd1 C11 C12 C13 -43.63(17) . . . . ?
Nd1 C5 C1 C2 68.94(10) . . . . ?
Nd1 C5 C1 C100 -117.80(10) . . . . ?
Nd1 C5 C4 C400 109.03(9) . . . . ?
Nd1 C5 C4 C3 -70.47(10) . . . . ?
Nd1 C10 C11 C12 -49.78(16) . . . . ?
Nd1 C10 C9 C8 49.80(16) . . . . ?
Nd1 C8 C7 C6 52.24(15) . . . . ?
Nd1 C8 C9 C10 -49.60(16) . . . . ?
Nd1 C9 C10 C11 -54.09(15) . . . . ?
Nd1 C9 C8 C7 44.40(16) . . . . ?
Nd1 C13 C6 C7 -51.79(16) . . . . ?
Nd1 C13 C12 C11 43.47(17) . . . . ?
Nd1 C12 C11 C10 48.43(16) . . . . ?
Nd1 C12 C13 C6 -47.16(16) . . . . ?
O4 C14 C15 C16 12.8(2) . . . . ?
O4 C17 C16 C15 36.29(18) . . . . ?
C103 C100 C1 C2 -1.2(2) . . . . ?
C103 C100 C1 C5 -173.09(15) . . . . ?
C2 C3 C4 C400 -178.95(12) . . . . ?
C2 C3 C4 C5 0.47(15) . . . . ?
C2 C3 C30 C302 -92.06(18) . . . . ?
C2 C3 C30 C301 23.67(18) . . . . ?
C2 C3 C30 C303 144.70(17) . . . . ?
C2 C1 C100 C101 -122.9(2) . . . . ?
C2 C1 C100 C102 118.2(2) . . . . ?
C2 C1 C5 C4 -1.80(16) . . . . ?
C403 C400 C4 C3 -174.66(14) . . . . ?
C403 C400 C4 C5 5.99(17) . . . . ?
C400 C4 C3 C30 17.0(2) . . . . ?
C400 C4 C5 C1 -179.67(16) . . . . ?
C3 C4 C5 C1 0.83(16) . . . . ?
C6 C7 C8 C9 7.8(3) . . . . ?
C6 C13 C12 C11 -3.7(3) . . . . ?
C7 C8 C9 C10 -5.2(3) . . . . ?
C11 C10 C9 C8 -4.3(3) . . . . ?


_olex2_exptl_crystal_mounting_method Oil
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
C3 C5 C1 C4 1 1 1 1 0.0000 0.1000 -0.0379
C11 C9 C10 C6 1 1 1 1 0.0000 0.1000 -0.4831
C5 C1 C4 C2 1 1 1 1 0.0000 0.1000 0.0806
C10 C6 C12 C7 1 1 1 1 0.0000 0.1000 -0.6558
C8 C11 C9 C10 1 1 1 1 0.0000 0.1000 0.1061
C9 C10 C6 C12 1 1 1 1 0.0000 0.1000 0.8667
C13 C8 C11 C9 1 1 1 1 0.0000 0.1000 -0.2538

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C2 C3 1 1
C2 H2 1 3
C3 C4 1 1
C1 C2 1 1
C6 C7 1 2
C6 H6 1 4
C4 C5 1 1
C7 C8 1 2
C7 H7 1 4
C11 C12 1 2
C11 H11 1 4
C5 C1 1 1
C5 H5 1 3
C10 C11 1 2
C10 H10 1 4
C8 C9 1 2
C8 H8 1 4
C9 C10 1 2
C9 H9 1 4
C13 C6 1 2
C13 H13 1 4
C12 C13 1 2
C12 H12 1 4

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4238 0.0139 0.0209
2 0.0200 1.4068 0.0017 0.0035
3 0.0200 0.9380 0.0028 0.0028
4 0.0200 0.9376 0.0077 0.0123

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C2 C3 0.0100 0.0105 -0.0018
C2 C1 0.0100 0.0123 0.0015
C2 C4 0.0100 0.0094 -0.0015
C2 C5 0.0100 0.0102 0.0013
C3 C1 0.0100 0.0111 0.0010
C3 C4 0.0100 0.0109 -0.0002
C3 C5 0.0100 0.0103 0.0018
C1 C4 0.0100 0.0094 0.0003
C1 C5 0.0100 0.0104 -0.0011
C6 C7 0.0100 0.0338 0.0007
C6 C8 0.0100 0.0306 -0.0005
C6 C13 0.0100 0.0286 -0.0011
C6 C12 0.0100 0.0220 -0.0003
C4 C5 0.0100 0.0100 -0.0012
C7 C8 0.0100 0.0407 0.0001
C7 C9 0.0100 0.0326 0.0007
C7 C13 0.0100 0.0234 -0.0015
C11 C10 0.0100 0.0308 0.0013
C11 C9 0.0100 0.0231 0.0015
C11 C13 0.0100 0.0263 -0.0004
C11 C12 0.0100 0.0328 0.0004
C10 C8 0.0100 0.0261 -0.0003
C10 C9 0.0100 0.0309 -0.0004
C10 C12 0.0100 0.0261 -0.0013
C8 C9 0.0100 0.0377 -0.0006
C13 C12 0.0100 0.0302 0.0014

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
