# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1538838'
_audit_update_record             
;
2017-03-19 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_method           MoPro12
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Functionalized Hexavanadate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H26 O23 V6, 2(C16 H36 N)'
_chemical_formula_sum            'C48 H98 N2 O23 V6'
_chemical_formula_weight         1376.92

_symmetry_cell_setting           monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
H H 0.0000 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
N N 0.0061 0.0033 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
O O 0.0106 0.0060 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
V V 0.3038 0.5367 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '

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

_cell_length_a                   10.866(5)
_cell_length_b                   14.776(5)
_cell_length_c                   19.636(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.766(5)
_cell_angle_gamma                90
_cell_volume                     3124(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    428
_cell_measurement_theta_min      5.2100
_cell_measurement_theta_max      31.4400

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1444
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_process_details   
;
'R. H. Blessing(1995) Acta. Cryst. A51,33-38.'
;

_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kappa CCD APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            326479
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.03959
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         48.86
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             27889
_reflns_number_gt                20073
_reflns_threshold_expression     >2.0sigma(I)
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2014)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    ?
_computing_publication_material  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_refine_special_details          
;
;
_refine_ls_structure_factor_coef F**1
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         17817
_refine_ls_number_parameters     0
_refine_ls_number_restraints     0
# R-factors: R(F)  &  wR2(I) 
_refine_ls_R_factor_all          0.0199
## R_factor_all computed for  I/sigmaI >   3.00
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0197
_refine_ls_wR_factor_gt          0.0197
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_restrained_S_all      0.743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flag_posn
_atom_site_refinement_flag_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
V V1 0.424505(1) -0.004047(1) 0.388150(1) 0.013854(1) Uani 1 d . . . .
V V2 0.521937(1) -0.149723(1) 0.489587(1) 0.014020(1) Uani 1 d . . . .
V V3 0.681396(1) 0.034552(1) 0.463678(1) 0.014570(1) Uani 1 d . . . .
O O61 0.50000 0. 0.50000 0.01221(3) Uani 0.50 d . . . .
O O11 0.35181(7) -0.00264(3) 0.31076(3) 0.01913(3) Uani 1 d . . . .
O O12 0.55500(8) -0.25605(4) 0.48870(2) 0.01889(3) Uani 1 d . . . .
O O13 0.81956(7) 0.04657(6) 0.44311(2) 0.02034(3) Uani 1 d . . . .
O O21 0.62973(7) 0.14708(5) 0.47491(2) 0.01754(3) Uani 1 d . . . .
O O22 0.45129(5) -0.12694(5) 0.40382(4) 0.01746(3) Uani 1 d . . . .
O O23 0.58211(8) 0.01983(3) 0.37847(4) 0.01739(3) Uani 1 d . . . .
O O31 0.60063(7) -0.12584(4) 0.58852(3) 0.01367(2) Uani 1 d . . . .
O O32 0.68427(8) -0.10392(5) 0.46727(4) 0.01451(3) Uani 1 d . . . .
O O33 0.73096(7) 0.02083(4) 0.56457(4) 0.01441(2) Uani 1 d . . . .
O O1 0.92402(8) -0.27348(7) 0.58862(4) 0.02311(3) Uani 1 d . . . .
O O2 1.0924(2) -0.3090(2) 0.66308(8) 0.05113(8) Uani 1 d . . . .
C C1 0.71659(6) -0.16753(4) 0.61123(3) 0.01568(3) Uani 1 d . . . .
C C2 0.79573(6) -0.14704(4) 0.49699(3) 0.01674(3) Uani 1 d . . . .
C C3 0.83954(6) -0.02902(4) 0.58933(3) 0.01687(3) Uani 1 d . . . .
C C4 0.82254(6) -0.13064(4) 0.57491(3) 0.01547(2) Uani 1 d . . . .
C C5 0.94230(7) -0.17839(5) 0.60434(3) 0.01931(3) Uani 1 d . . . .
C C6 1.00543(9) -0.33117(6) 0.62146(4) 0.02819(4) Uani 1 d . . . .
C C7 0.9769(1) -0.42828(8) 0.60056(6) 0.03936(6) Uani 1 d . . . .
C C8 0.8618(2) -0.44323(6) 0.54887(8) 0.05037(8) Uani 1 d . . . .
N N1 0.38066(5) -0.30994(4) 0.27045(2) 0.01835(2) Uani 1 d . . . .
C C11 0.38224(6) -0.27700(5) 0.19720(3) 0.02080(3) Uani 1 d . . . .
C C12 0.41506(7) -0.17778(5) 0.18938(4) 0.02649(4) Uani 1 d . . . .
C C13 0.39488(9) -0.15223(6) 0.11369(4) 0.03476(6) Uani 1 d . . . .
C C14 0.4315(1) -0.05711(7) 0.09870(5) 0.0591(1) Uani 1 d . . . .
C C21 0.27822(6) -0.26102(4) 0.30105(3) 0.01942(3) Uani 1 d . . . .
C C22 0.25065(6) -0.29517(4) 0.37047(3) 0.01950(3) Uani 1 d . . . .
C C23 0.15011(6) -0.23547(5) 0.39444(3) 0.02105(3) Uani 1 d . . . .
C C24 0.11233(7) -0.26657(5) 0.46238(4) 0.02611(4) Uani 1 d . . . .
C C31 0.50315(7) -0.29057(5) 0.31521(3) 0.02199(3) Uani 1 d . . . .
C C32 0.61850(6) -0.32589(5) 0.28839(4) 0.02505(3) Uani 1 d . . . .
C C33 0.73099(7) -0.31864(5) 0.34375(4) 0.02694(4) Uani 1 d . . . .
C C34 0.84694(8) -0.36001(6) 0.32024(5) 0.03631(4) Uani 1 d . . . .
C C41 0.35922(6) -0.41132(5) 0.26907(3) 0.01950(3) Uani 1 d . . . .
C C42 0.23323(6) -0.44419(5) 0.23472(3) 0.02060(3) Uani 1 d . . . .
C C43 0.23049(7) -0.54751(5) 0.23780(4) 0.02711(4) Uani 1 d . . . .
C C44 0.10761(9) -0.58655(6) 0.20406(5) 0.03563(5) Uani 1 d . . . .
H H1A 0.7084(8) -0.2405(1) 0.6032(4) 0.0189(1) Uiso 1 d U . . .
H H1B 0.7401(7) -0.1572(6) 0.6665(1) 0.0189(1) Uiso 1 d U . . .
H H2A 0.7874(9) -0.2196(1) 0.4870(4) 0.0204(2) Uiso 1 d U . . .
H H2B 0.8729(5) -0.1211(6) 0.4724(4) 0.0204(2) Uiso 1 d U . . .
H H3A 0.9172(5) -0.0026(5) 0.5653(4) 0.0202(1) Uiso 1 d U . . .
H H3B 0.8627(8) -0.0171(5) 0.6445(1) 0.0201(1) Uiso 1 d U . . .
H H5A 1.0251(4) -0.1603(6) 0.5817(4) 0.0232(2) Uiso 1 d U . . .
H H5B 0.9665(8) -0.1782(6) 0.66028(9) 0.0230(2) Uiso 1 d U . . .
H H7A 0.9644(8) -0.4651(4) 0.6474(1) 0.0471(3) Uiso 1 d U . . .
H H7B 1.0569(3) -0.4546(5) 0.5787(4) 0.0473(3) Uiso 1 d U . . .
H H8A 0.7809(5) -0.4214(5) 0.5689(4) 0.0733(5) Uiso 1 calc U . . .
H H8B 0.8494(8) -0.5128(2) 0.5368(4) 0.0740(5) Uiso 1 calc U . . .
H H8C 0.8661(9) -0.4078(5) 0.5025(2) 0.0739(5) Uiso 1 calc U . . .
H H11A 0.2897(4) -0.2910(6) 0.1701(4) 0.0251(2) Uiso 1 d U . . .
H H11B 0.4483(6) -0.3205(4) 0.1756(4) 0.0251(2) Uiso 1 d U . . .
H H12A 0.3566(6) -0.1357(3) 0.2175(3) 0.0319(2) Uiso 1 d U . . .
H H12B 0.5125(3) -0.1675(5) 0.2102(3) 0.0319(2) Uiso 1 d U . . .
H H13A 0.4412(9) -0.2014(5) 0.0844(4) 0.0421(3) Uiso 1 d U . . .
H H13B 0.2960(3) -0.1588(8) 0.0948(6) 0.0422(3) Uiso 1 d U . . .
H H14A 0.4078(8) -0.0456(6) 0.0453(1) 0.0880(6) Uiso 1 calc U . . .
H H14B 0.3831(7) -0.0134(5) 0.1285(4) 0.0884(6) Uiso 1 calc U . . .
H H14C 0.5287(2) -0.0523(6) 0.1138(5) 0.0887(7) Uiso 1 calc U . . .
H H21A 0.3068(8) -0.1902(2) 0.3061(4) 0.0234(2) Uiso 1 d U . . .
H H21B 0.1947(4) -0.2662(6) 0.2635(3) 0.0234(2) Uiso 1 d U . . .
H H22A 0.2172(7) -0.3649(2) 0.3657(3) 0.0235(2) Uiso 1 d U . . .
H H22B 0.3342(3) -0.2917(6) 0.4081(2) 0.0235(2) Uiso 1 d U . . .
H H23A 0.0701(5) -0.2364(8) 0.3543(3) 0.0256(2) Uiso 1 d U . . .
H H23B 0.1853(9) -0.1663(3) 0.4003(5) 0.0257(2) Uiso 1 d U . . .
H H24A 0.1889(4) -0.2610(5) 0.5017(2) 0.0400(3) Uiso 1 d U . . .
H H24B 0.0387(4) -0.2261(4) 0.4755(4) 0.0400(3) Uiso 1 d U . . .
H H24C 0.0831(6) -0.3349(2) 0.4591(4) 0.0399(3) Uiso 1 d U . . .
H H31A 0.4950(8) -0.3220(5) 0.3648(2) 0.0264(2) Uiso 1 d U . . .
H H31B 0.5081(8) -0.2172(1) 0.3211(5) 0.0264(2) Uiso 1 d U . . .
H H32A 0.605(1) -0.3971(2) 0.2745(5) 0.0300(2) Uiso 1 d U . . .
H H32B 0.6356(10) -0.2843(5) 0.2447(3) 0.0300(2) Uiso 1 d U . . .
H H33A 0.7114(4) -0.3559(5) 0.3892(2) 0.0319(2) Uiso 1 d U . . .
H H33B 0.7489(4) -0.2473(2) 0.3556(4) 0.0320(2) Uiso 1 d U . . .
H H34A 0.8713(7) -0.3217(4) 0.2784(2) 0.0532(4) Uiso 1 d U . . .
H H34B 0.8283(7) -0.4278(2) 0.3045(4) 0.0534(4) Uiso 1 d U . . .
H H34C 0.9208(5) -0.3578(5) 0.3614(3) 0.0533(4) Uiso 1 d U . . .
H H41A 0.3741(8) -0.4330(5) 0.3227(1) 0.0232(2) Uiso 1 d U . . .
H H41B 0.4325(5) -0.4394(5) 0.2424(4) 0.0232(2) Uiso 1 d U . . .
H H42A 0.2190(7) -0.4226(4) 0.1810(1) 0.0245(2) Uiso 1 d U . . .
H H42B 0.1598(4) -0.4168(3) 0.2616(4) 0.0245(2) Uiso 1 d U . . .
H H43A 0.3044(4) -0.5731(3) 0.2105(4) 0.0319(2) Uiso 1 d U . . .
H H43B 0.2436(8) -0.5674(4) 0.2919(1) 0.0320(2) Uiso 1 d U . . .
H H44A 0.1096(7) -0.6579(1) 0.2093(4) 0.0522(4) Uiso 1 d U . . .
H H44B 0.0949(8) -0.5691(5) 0.1513(1) 0.0521(4) Uiso 1 d U . . .
H H44C 0.0341(5) -0.5593(5) 0.2279(3) 0.0521(4) Uiso 1 d U . . .


_geom_special_details            
;                                    
;

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
V1 O61 2.239 . ?
V1 O23 1.784(1) . ?
V1 O22 1.858(1) . ?
V1 O11 1.615(1) . ?
V2 O61 2.237 . ?
V2 O32 1.993(1) . ?
V2 O22 1.786(1) . ?
V2 O31 2.045(1) . ?
V2 O12 1.612(1) . ?
V3 O61 2.244 . ?
V3 O32 2.047(1) . ?
V3 O23 1.877(1) . ?
V3 O33 1.992(1) . ?
V3 O13 1.616(1) . ?
V3 O21 1.778(1) . ?
O31 C1 1.419(1) . ?
O32 C2 1.422(1) . ?
O33 C3 1.420(1) . ?
O1 C6 1.331(1) . ?
O1 C5 1.446(2) . ?
O2 C6 1.209(3) . ?
C1 C4 1.534(1) . ?
C1 H1A 1.092(2) . ?
C1 H1B 1.092(2) . ?
C2 C4 1.538(1) . ?
C2 H2A 1.092(2) . ?
C2 H2B 1.092(2) . ?
C3 C4 1.535(1) . ?
C3 H3B 1.093(2) . ?
C3 H3A 1.093(2) . ?
C4 C5 1.524(1) . ?
C5 H5A 1.090(2) . ?
C5 H5B 1.094(2) . ?
C6 C7 1.513(2) . ?
C7 C8 1.516(2) . ?
C7 H7B 1.091(2) . ?
C7 H7A 1.093(2) . ?
C8 H8C 1.057(2) . ?
C8 H8B 1.059(2) . ?
C8 H8A 1.060(2) . ?
N1 C41 1.516(1) . ?
N1 C21 1.518(1) . ?
N1 C31 1.520(1) . ?
N1 C11 1.521(1) . ?
C11 C12 1.522(1) . ?
C11 H11B 1.091(2) . ?
C11 H11A 1.092(2) . ?
C12 C13 1.520(1) . ?
C12 H12A 1.091(2) . ?
C12 H12B 1.092(2) . ?
C13 C14 1.501(2) . ?
C13 H13A 1.091(2) . ?
C13 H13B 1.092(2) . ?
C14 H14A 1.058(2) . ?
C14 H14B 1.059(2) . ?
C14 H14C 1.060(2) . ?
C21 C22 1.521(1) . ?
C21 H21B 1.092(2) . ?
C21 H21A 1.092(2) . ?
C22 C23 1.527(1) . ?
C22 H22B 1.092(2) . ?
C22 H22A 1.093(2) . ?
C23 C24 1.519(1) . ?
C23 H23A 1.092(2) . ?
C23 H23B 1.092(2) . ?
C24 H24B 1.058(2) . ?
C24 H24C 1.058(2) . ?
C24 H24A 1.059(2) . ?
C31 C32 1.516(1) . ?
C31 H31B 1.091(2) . ?
C31 H31A 1.092(2) . ?
C32 C33 1.526(1) . ?
C32 H32B 1.092(2) . ?
C32 H32A 1.092(2) . ?
C33 C34 1.527(2) . ?
C33 H33B 1.091(2) . ?
C33 H33A 1.093(2) . ?
C34 H34B 1.059(2) . ?
C34 H34C 1.060(2) . ?
C34 H34A 1.061(2) . ?
C41 C42 1.522(1) . ?
C41 H41A 1.092(2) . ?
C41 H41B 1.092(2) . ?
C42 C43 1.528(1) . ?
C42 H42B 1.092(2) . ?
C42 H42A 1.093(2) . ?
C43 C44 1.522(1) . ?
C43 H43B 1.092(2) . ?
C43 H43A 1.093(2) . ?
C44 H44C 1.058(2) . ?
C44 H44A 1.058(2) . ?
C44 H44B 1.059(2) . ?

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
V1 O61 V3 85.1 . . ?
V1 O61 V2 85.0 . . ?
V1 O23 V3 111.87(3) . . ?
V1 O22 V2 112.22(3) . . ?
V2 O61 V3 95.0 . . ?
V2 O32 V3 109.71(3) . . ?
V2 O32 C2 119.19(4) . . ?
V2 O31 C1 117.59(5) . . ?
V3 O32 C2 118.04(6) . . ?
V3 O33 C3 119.59(5) . . ?
O61 V3 O32 76.8 . . ?
O61 V3 O23 80.4 . . ?
O61 V3 O33 78.0 . . ?
O61 V3 O13 171.9 . . ?
O61 V3 O21 82.4 . . ?
O61 V2 O32 78.0 . . ?
O61 V2 O22 82.1 . . ?
O61 V2 O31 77.2 . . ?
O61 V2 O12 172.4 . . ?
O61 V1 O23 82.5 . . ?
O61 V1 O22 80.5 . . ?
O61 V1 O11 172.0 . . ?
O11 V1 O23 104.58(4) . . ?
O11 V1 O22 102.36(3) . . ?
O12 V2 O32 97.09(4) . . ?
O12 V2 O22 103.98(3) . . ?
O12 V2 O31 96.50(2) . . ?
O13 V3 O32 96.20(4) . . ?
O13 V3 O23 103.38(3) . . ?
O13 V3 O33 97.14(3) . . ?
O13 V3 O21 104.34(4) . . ?
O21 V3 O32 159.04(3) . . ?
O21 V3 O23 93.78(2) . . ?
O21 V3 O33 91.10(2) . . ?
O22 V2 O32 90.52(3) . . ?
O22 V2 O31 159.18(3) . . ?
O22 V1 O23 94.58(2) . . ?
O23 V3 O32 85.37(3) . . ?
O23 V3 O33 156.99(3) . . ?
O31 V2 O32 83.18(3) . . ?
O31 C1 C4 112.95(4) . . ?
O31 C1 H1A 109.4(4) . . ?
O31 C1 H1B 109.3(4) . . ?
O32 V3 O33 82.14(3) . . ?
O32 C2 C4 111.97(5) . . ?
O32 C2 H2A 108.7(5) . . ?
O32 C2 H2B 108.9(4) . . ?
O33 C3 C4 111.76(6) . . ?
O33 C3 H3B 109.0(4) . . ?
O33 C3 H3A 108.8(4) . . ?
O1 C6 O2 124.2(2) . . ?
O1 C6 C7 112.2(1) . . ?
O1 C5 C4 106.45(6) . . ?
O1 C5 H5A 104.4(4) . . ?
O1 C5 H5B 103.0(5) . . ?
O2 C6 C7 123.6(2) . . ?
C1 C4 C5 108.38(4) . . ?
C1 C4 C3 109.95(5) . . ?
C1 C4 C2 110.70(6) . . ?
C2 C4 C5 109.98(5) . . ?
C2 C4 C3 109.86(5) . . ?
C3 C4 C5 107.92(6) . . ?
C4 C5 H5A 116.2(4) . . ?
C4 C5 H5B 117.2(4) . . ?
C4 C1 H1A 109.6(4) . . ?
C4 C1 H1B 108.9(4) . . ?
C4 C3 H3B 110.3(4) . . ?
C4 C3 H3A 110.5(4) . . ?
C4 C2 H2A 109.5(5) . . ?
C4 C2 H2B 109.3(4) . . ?
C5 O1 C6 117.1(1) . . ?
C6 C7 C8 116.1(1) . . ?
C6 C7 H7B 107.5(3) . . ?
C6 C7 H7A 106.8(3) . . ?
C7 C8 H8C 112.1(5) . . ?
C7 C8 H8B 111.1(5) . . ?
C7 C8 H8A 110.9(5) . . ?
C8 C7 H7B 108.3(3) . . ?
C8 C7 H7A 107.8(3) . . ?
N1 C41 C42 116.76(6) . . ?
N1 C41 H41A 105.7(4) . . ?
N1 C41 H41B 105.3(4) . . ?
N1 C21 C22 116.15(5) . . ?
N1 C21 H21B 106.6(4) . . ?
N1 C21 H21A 106.1(4) . . ?
N1 C31 C32 115.78(4) . . ?
N1 C31 H31B 106.0(5) . . ?
N1 C31 H31A 105.4(4) . . ?
N1 C11 C12 115.88(5) . . ?
N1 C11 H11B 105.8(4) . . ?
N1 C11 H11A 105.9(4) . . ?
C11 N1 C41 108.71(5) . . ?
C11 N1 C21 108.95(5) . . ?
C11 N1 C31 111.46(5) . . ?
C11 C12 C13 109.45(6) . . ?
C11 C12 H12A 109.7(3) . . ?
C11 C12 H12B 108.9(3) . . ?
C12 C11 H11B 110.6(4) . . ?
C12 C11 H11A 110.2(5) . . ?
C12 C13 C14 114.65(7) . . ?
C12 C13 H13A 109.5(5) . . ?
C12 C13 H13B 108.4(6) . . ?
C13 C12 H12A 109.7(3) . . ?
C13 C12 H12B 109.6(3) . . ?
C13 C14 H14A 108.0(5) . . ?
C13 C14 H14B 107.3(5) . . ?
C13 C14 H14C 106.8(5) . . ?
C14 C13 H13A 111.5(5) . . ?
C14 C13 H13B 106.9(7) . . ?
C21 N1 C41 111.02(6) . . ?
C21 N1 C31 108.25(4) . . ?
C21 C22 C23 108.68(6) . . ?
C21 C22 H22B 110.2(3) . . ?
C21 C22 H22A 109.8(3) . . ?
C22 C21 H21B 109.6(4) . . ?
C22 C21 H21A 109.0(4) . . ?
C22 C23 C24 112.67(6) . . ?
C22 C23 H23A 107.7(5) . . ?
C22 C23 H23B 108.6(5) . . ?
C23 C22 H22B 109.2(3) . . ?
C23 C22 H22A 109.1(3) . . ?
C23 C24 H24B 110.3(4) . . ?
C23 C24 H24C 110.4(4) . . ?
C23 C24 H24A 109.7(4) . . ?
C24 C23 H23A 110.3(5) . . ?
C24 C23 H23B 108.8(6) . . ?
C31 N1 C41 108.47(6) . . ?
C31 C32 C33 110.41(5) . . ?
C31 C32 H32B 108.4(6) . . ?
C31 C32 H32A 109.1(6) . . ?
C32 C31 H31B 110.3(5) . . ?
C32 C31 H31A 109.5(5) . . ?
C32 C33 C34 111.77(5) . . ?
C32 C33 H33B 108.8(3) . . ?
C32 C33 H33A 108.7(3) . . ?
C33 C32 H32B 108.4(5) . . ?
C33 C32 H32A 108.3(6) . . ?
C33 C34 H34B 109.5(4) . . ?
C33 C34 H34C 109.2(4) . . ?
C33 C34 H34A 108.8(4) . . ?
C34 C33 H33B 108.7(3) . . ?
C34 C33 H33A 107.7(3) . . ?
C41 C42 C43 108.81(7) . . ?
C41 C42 H42B 109.9(3) . . ?
C41 C42 H42A 109.6(3) . . ?
C42 C41 H41A 109.9(4) . . ?
C42 C41 H41B 109.7(4) . . ?
C42 C43 C44 112.47(7) . . ?
C42 C43 H43B 107.8(3) . . ?
C42 C43 H43A 107.9(3) . . ?
C43 C42 H42B 109.3(3) . . ?
C43 C42 H42A 109.2(3) . . ?
C43 C44 H44C 109.5(4) . . ?
C43 C44 H44A 109.3(4) . . ?
C43 C44 H44B 108.9(4) . . ?
C44 C43 H43B 108.2(3) . . ?
C44 C43 H43A 108.4(3) . . ?
H1A C1 H1B 106.6(7) . . ?
H2A C2 H2B 108.3(8) . . ?
H3A C3 H3B 106.4(6) . . ?
H5A C5 H5B 108.0(6) . . ?
H7A C7 H7B 110.4(9) . . ?
H8A C8 H8C 107.6(7) . . ?
H8A C8 H8B 106.9(6) . . ?
H8B C8 H8C 107.9(6) . . ?
H11A C11 H11B 108.1(6) . . ?
H12A C12 H12B 109.4(7) . . ?
H13A C13 H13B 105.3(9) . . ?
H14A C14 H14B 112.1(6) . . ?
H14A C14 H14C 111.5(5) . . ?
H14B C14 H14C 110.8(6) . . ?
H21A C21 H21B 109.2(8) . . ?
H22A C22 H22B 109.8(7) . . ?
H23A C23 H23B 108.8(8) . . ?
H24A C24 H24B 108.9(5) . . ?
H24A C24 H24C 108.6(6) . . ?
H24B C24 H24C 108.9(6) . . ?
H31A C31 H31B 109.6(7) . . ?
H32A C32 H32B 112.2(8) . . ?
H33A C33 H33B 111.2(7) . . ?
H34A C34 H34B 109.7(6) . . ?
H34A C34 H34C 109.4(5) . . ?
H34B C34 H34C 110.3(6) . . ?
H41A C41 H41B 109.2(7) . . ?
H42A C42 H42B 110.0(7) . . ?
H43A C43 H43B 112.1(7) . . ?
H44A C44 H44C 110.1(6) . . ?
H44A C44 H44B 109.6(6) . . ?
H44B C44 H44C 109.5(5) . . ?
