#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/99/4119907.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4119907
loop_
_publ_author_name
'Xiaoping Yang'
'Desmond Schipper'
'Richard A. Jones'
'Lauren A. Lytwak'
'Bradley J. Holliday'
'Shaoming Huang'
_publ_section_title
;
 Anion-Dependent Self-Assembly of Near-Infrared Luminescent 24- and
 32-Metal Cd-Ln Complexes with Drum-like Architectures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8468
_journal_page_last               8471
_journal_paper_doi               10.1021/ja4031243
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'2(C360 H460 Cd24 N24 Nd8 O144), 53(C H4 O), 21(O)'
_chemical_formula_sum            'C773 H1132 Cd48 N48 Nd16 O362'
_chemical_formula_weight         24592.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   55.225(11)
_cell_length_b                   62.596(12)
_cell_length_c                   80.209(16)
_cell_measurement_reflns_used    12156
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.0822
_cell_measurement_theta_min      1.3310
_cell_volume                     277272(9)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      223(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       93
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            525703
_diffrn_reflns_theta_full        24.78
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       Block
_exptl_crystal_F_000             98128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.301
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3034
_refine_ls_number_reflns         58292
_refine_ls_number_restraints     2038
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1115P)²+18737.5059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2892
_reflns_number_gt                31386
_reflns_number_total             58292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4031243_si_002.cif
_cod_data_source_block           complex-1
_cod_original_cell_volume        277271(96)
_cod_original_sg_symbol_Hall     -F2uv2vw
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4119907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.498702(12) 0.648574(14) 0.436577(9) 0.0463(2) Uani 1 1 d U
Nd2 Nd 0.571379(13) 0.730743(15) 0.305882(9) 0.0503(2) Uani 1 1 d U
Nd3 Nd 0.653677(13) 0.741500(15) 0.437877(10) 0.0533(2) Uani 1 1 d U
Nd4 Nd 0.745453(13) 0.674554(15) 0.309390(10) 0.0515(2) Uani 1 1 d U
Cd5 Cd 0.690433(18) 0.71393(2) 0.311009(13) 0.0572(3) Uani 1 1 d U
Cd6 Cd 0.709111(18) 0.70223(2) 0.436139(14) 0.0591(3) Uani 1 1 d U
Cd7 Cd 0.525950(19) 0.68181(2) 0.308176(14) 0.0593(3) Uani 1 1 d U
Cd8 Cd 0.590339(18) 0.76179(2) 0.441402(13) 0.0593(3) Uani 1 1 d U
Cd9 Cd 0.668016(18) 0.75955(2) 0.269890(13) 0.0573(3) Uani 1 1 d U
Cd10 Cd 0.782809(18) 0.62547(2) 0.306474(13) 0.0555(3) Uani 1 1 d U
Cd11 Cd 0.77746(2) 0.59166(2) 0.270024(14) 0.0654(4) Uani 1 1 d U
Cd12 Cd 0.627213(18) 0.76503(2) 0.304761(12) 0.0551(3) Uani 1 1 d U
Cd13 Cd 0.472502(17) 0.59329(2) 0.441995(12) 0.0514(3) Uani 1 1 d U
Cd14 Cd 0.543216(18) 0.69756(2) 0.433890(13) 0.0565(3) Uani 1 1 d U
Cd15 Cd 0.490078(18) 0.56203(2) 0.478256(13) 0.0564(3) Uani 1 1 d U
Cd16 Cd 0.55450(2) 0.74382(2) 0.476409(14) 0.0650(4) Uani 1 1 d U
N1 N 0.7737(2) 0.7020(2) 0.32497(15) 0.058(3) Uani 1 1 d U
N2 N 0.74314(19) 0.7234(2) 0.43028(14) 0.051(3) Uani 1 1 d U
N3 N 0.7069(2) 0.7468(2) 0.31917(16) 0.062(3) Uani 1 1 d U
N4 N 0.6768(2) 0.7735(2) 0.42417(15) 0.057(3) Uani 1 1 d U
N5 N 0.6350(2) 0.7901(2) 0.32501(16) 0.064(3) Uani 1 1 d U
N6 N 0.5747(2) 0.7846(2) 0.42197(15) 0.059(3) Uani 1 1 d U
N7 N 0.5397(2) 0.7565(2) 0.31962(14) 0.057(3) Uani 1 1 d U
N8 N 0.5195(2) 0.7271(2) 0.42621(13) 0.051(3) Uani 1 1 d U
N9 N 0.4889(2) 0.69743(19) 0.31590(14) 0.049(3) Uani 1 1 d U
N10 N 0.4642(2) 0.6703(2) 0.42209(14) 0.051(3) Uani 1 1 d U
N11 N 0.4404(2) 0.6323(2) 0.32741(14) 0.056(3) Uani 1 1 d U
H11A H 0.4507 0.6308 0.3195 0.068 Uiso 1 1 calc R
N12 N 0.4430(2) 0.5801(2) 0.42450(14) 0.058(3) Uani 1 1 d U
O1 O 0.81884(18) 0.64125(18) 0.29035(13) 0.062(3) Uani 1 1 d U
O2 O 0.78618(17) 0.66249(17) 0.30860(12) 0.059(3) Uani 1 1 d U
O3 O 0.69521(17) 0.73603(17) 0.44388(12) 0.056(3) Uani 1 1 d U
O4 O 0.67137(16) 0.76172(17) 0.46350(12) 0.058(3) Uani 1 1 d U
O5 O 0.76491(17) 0.69563(18) 0.28461(13) 0.061(3) Uani 1 1 d U
O6 O 0.73073(17) 0.70909(17) 0.30395(12) 0.058(3) Uani 1 1 d U
O7 O 0.63009(17) 0.77377(19) 0.44039(12) 0.062(3) Uani 1 1 d U
O8 O 0.59851(19) 0.79591(19) 0.45820(14) 0.070(3) Uani 1 1 d U
O9 O 0.70339(18) 0.78240(19) 0.27711(13) 0.069(3) Uani 1 1 d U
O10 O 0.66326(17) 0.77696(17) 0.29482(12) 0.057(3) Uani 1 1 d U
O11 O 0.55286(17) 0.76400(18) 0.45243(12) 0.063(3) Uani 1 1 d U
O12 O 0.51520(18) 0.76183(18) 0.47271(13) 0.064(3) Uani 1 1 d U
O13 O 0.61028(17) 0.79528(17) 0.28659(13) 0.061(3) Uani 1 1 d U
O14 O 0.58529(17) 0.76698(17) 0.30497(11) 0.054(3) Uani 1 1 d U
O15 O 0.50503(15) 0.68534(17) 0.44170(11) 0.055(3) Uani 1 1 d U
O16 O 0.47650(16) 0.66638(17) 0.46251(11) 0.055(3) Uani 1 1 d U
O17 O 0.54858(17) 0.74571(18) 0.27958(12) 0.061(3) Uani 1 1 d U
O18 O 0.53174(16) 0.71735(17) 0.30014(11) 0.054(3) Uani 1 1 d U
O19 O 0.46141(16) 0.62916(16) 0.43938(11) 0.048(2) Uani 1 1 d U
O20 O 0.43625(16) 0.60435(16) 0.45969(12) 0.054(3) Uani 1 1 d U
O21 O 0.44742(19) 0.68928(19) 0.27667(14) 0.072(3) Uani 1 1 d U
O22 O 0.45368(18) 0.65544(17) 0.29549(12) 0.060(3) Uani 1 1 d U
O23 O 0.46751(16) 0.56061(16) 0.45425(11) 0.053(2) Uani 1 1 d U
O24 O 0.47107(17) 0.52644(17) 0.47382(12) 0.057(3) Uani 1 1 d U
O25 O 0.8119(2) 0.5989(2) 0.25404(17) 0.093(4) Uani 1 1 d U
O26 O 0.7800(2) 0.6180(2) 0.24509(15) 0.087(4) Uani 1 1 d U
O27 O 0.75111(19) 0.57113(19) 0.25407(13) 0.069(3) Uani 1 1 d U
O28 O 0.76248(18) 0.62321(18) 0.28143(13) 0.064(3) Uani 1 1 d U
O29 O 0.74182(18) 0.65360(18) 0.28387(12) 0.063(3) Uani 1 1 d U
O30 O 0.74263(17) 0.60118(17) 0.31509(12) 0.057(3) Uani 1 1 d U
O31 O 0.74676(17) 0.63695(17) 0.31883(13) 0.060(3) Uani 1 1 d U
O32 O 0.72824(18) 0.67855(17) 0.33573(12) 0.063(3) Uani 1 1 d U
O33 O 0.69260(19) 0.69760(18) 0.33710(13) 0.068(3) Uani 1 1 d U
O34 O 0.70326(18) 0.66778(18) 0.30531(14) 0.068(3) Uani 1 1 d U
O35 O 0.66930(19) 0.68603(18) 0.29987(13) 0.067(3) Uani 1 1 d U
O36 O 0.68777(16) 0.72821(17) 0.28283(11) 0.056(3) Uani 1 1 d U
O37 O 0.69030(18) 0.73404(18) 0.25600(13) 0.065(3) Uani 1 1 d U
O38 O 0.66538(19) 0.78802(19) 0.25129(13) 0.071(3) Uani 1 1 d U
O39 O 0.6403(2) 0.76127(18) 0.24453(13) 0.070(3) Uani 1 1 d U
O40 O 0.65247(16) 0.73080(17) 0.31632(12) 0.059(3) Uani 1 1 d U
O41 O 0.61279(17) 0.73338(17) 0.31725(12) 0.059(3) Uani 1 1 d U
O42 O 0.63206(17) 0.74564(17) 0.28061(11) 0.056(3) Uani 1 1 d U
O43 O 0.59692(17) 0.72810(17) 0.28157(12) 0.060(3) Uani 1 1 d U
O44 O 0.57881(19) 0.69312(19) 0.30223(14) 0.073(3) Uani 1 1 d U
O45 O 0.55750(18) 0.66310(19) 0.29756(14) 0.070(3) Uani 1 1 d U
O46 O 0.56561(18) 0.71571(18) 0.33233(12) 0.065(3) Uani 1 1 d U
O47 O 0.54431(18) 0.68449(18) 0.33429(13) 0.066(3) Uani 1 1 d U
O48 O 0.50795(18) 0.67692(18) 0.28097(12) 0.065(3) Uani 1 1 d U
O49 O 0.73540(16) 0.67298(16) 0.42967(12) 0.054(2) Uani 1 1 d U
O50 O 0.74699(16) 0.63903(16) 0.42681(11) 0.053(2) Uani 1 1 d U
O51 O 0.72306(18) 0.70014(18) 0.46463(12) 0.063(3) Uani 1 1 d U
O52 O 0.69192(18) 0.70280(18) 0.40976(13) 0.067(3) Uani 1 1 d U
O53 O 0.66309(18) 0.72909(18) 0.41109(12) 0.063(3) Uani 1 1 d U
O54 O 0.68220(18) 0.67661(18) 0.44448(13) 0.066(3) Uani 1 1 d U
O55 O 0.65529(19) 0.70294(19) 0.44011(14) 0.073(3) Uani 1 1 d U
O56 O 0.63176(18) 0.73205(19) 0.46273(13) 0.068(3) Uani 1 1 d U
O57 O 0.59273(17) 0.74070(18) 0.46477(12) 0.061(3) Uani 1 1 d U
O58 O 0.61237(17) 0.73549(17) 0.42711(13) 0.061(3) Uani 1 1 d U
O59 O 0.57522(16) 0.72264(17) 0.42919(12) 0.058(3) Uani 1 1 d U
O60 O 0.5650(2) 0.7709(2) 0.49412(15) 0.087(4) Uani 1 1 d U
O61 O 0.5836(2) 0.7409(2) 0.50319(14) 0.081(3) Uani 1 1 d U
O62 O 0.5368(2) 0.71449(19) 0.48936(13) 0.074(3) Uani 1 1 d U
O63 O 0.54390(18) 0.71037(19) 0.46266(12) 0.064(3) Uani 1 1 d U
O64 O 0.57167(18) 0.67368(17) 0.44282(13) 0.063(3) Uani 1 1 d U
O65 O 0.54159(17) 0.65008(17) 0.43936(12) 0.059(3) Uani 1 1 d U
O66 O 0.54259(18) 0.68095(17) 0.40766(13) 0.062(3) Uani 1 1 d U
O67 O 0.51388(18) 0.65544(17) 0.40980(12) 0.061(3) Uani 1 1 d U
O68 O 0.50896(16) 0.62916(17) 0.46173(11) 0.055(3) Uani 1 1 d U
O69 O 0.49603(16) 0.59512(17) 0.46550(11) 0.056(3) Uani 1 1 d U
O70 O 0.4902(2) 0.5872(2) 0.50402(14) 0.078(3) Uani 1 1 d U
O71 O 0.4586(2) 0.56672(18) 0.49700(13) 0.070(3) Uani 1 1 d U
O72 O 0.52268(19) 0.54576(19) 0.49165(13) 0.069(3) Uani 1 1 d U
C1 C 0.8372(3) 0.6281(3) 0.2822(2) 0.074(5) Uani 1 1 d U
H1A H 0.8472 0.6370 0.2753 0.111 Uiso 1 1 calc R
H1B H 0.8294 0.6175 0.2754 0.111 Uiso 1 1 calc R
H1C H 0.8470 0.6213 0.2905 0.111 Uiso 1 1 calc R
C2 C 0.8259(3) 0.6610(3) 0.2962(2) 0.059(4) Uani 1 1 d U
C3 C 0.8487(3) 0.6703(3) 0.2930(2) 0.062(4) Uani 1 1 d U
H3A H 0.8599 0.6630 0.2865 0.074 Uiso 1 1 calc R
C4 C 0.8545(3) 0.6905(3) 0.2995(2) 0.069(5) Uani 1 1 d U
H4A H 0.8698 0.6961 0.2976 0.083 Uiso 1 1 calc R
C5 C 0.8370(3) 0.7028(3) 0.3092(2) 0.071(5) Uani 1 1 d U
H5A H 0.8404 0.7163 0.3134 0.085 Uiso 1 1 calc R
C6 C 0.8138(3) 0.6925(3) 0.31180(19) 0.057(4) Uani 1 1 d U
C7 C 0.8075(3) 0.6720(3) 0.30607(19) 0.057(4) Uani 1 1 d U
C8 C 0.7967(3) 0.7056(3) 0.3222(2) 0.067(5) Uani 1 1 d U
H8A H 0.8033 0.7177 0.3272 0.081 Uiso 1 1 calc R
C9 C 0.7627(3) 0.7166(3) 0.33704(17) 0.058(4) Uani 1 1 d U
H9A H 0.7453 0.7174 0.3353 0.069 Uiso 1 1 calc R
H9B H 0.7694 0.7309 0.3358 0.069 Uiso 1 1 calc R
C10 C 0.7682(3) 0.7080(3) 0.35443(18) 0.065(4) Uani 1 1 d U
H10A H 0.7855 0.7084 0.3563 0.078 Uiso 1 1 calc R
H10B H 0.7630 0.6932 0.3551 0.078 Uiso 1 1 calc R
C11 C 0.7554(3) 0.7209(3) 0.36835(19) 0.069(5) Uani 1 1 d U
H11B H 0.7380 0.7193 0.3674 0.083 Uiso 1 1 calc R
H11C H 0.7593 0.7360 0.3672 0.083 Uiso 1 1 calc R
C12 C 0.7641(3) 0.7125(3) 0.38584(19) 0.065(4) Uani 1 1 d U
H12A H 0.7624 0.6971 0.3862 0.078 Uiso 1 1 calc R
H12B H 0.7812 0.7158 0.3873 0.078 Uiso 1 1 calc R
C13 C 0.7498(3) 0.7224(3) 0.40000(19) 0.063(4) Uani 1 1 d U
H13A H 0.7501 0.7378 0.3989 0.076 Uiso 1 1 calc R
H13B H 0.7331 0.7177 0.3993 0.076 Uiso 1 1 calc R
C14 C 0.7601(3) 0.7161(3) 0.41689(17) 0.055(4) Uani 1 1 d U
H14A H 0.7621 0.7007 0.4175 0.066 Uiso 1 1 calc R
H14B H 0.7759 0.7227 0.4184 0.066 Uiso 1 1 calc R
C15 C 0.7490(3) 0.7410(3) 0.43804(17) 0.051(4) Uani 1 1 d U
H15A H 0.7644 0.7464 0.4359 0.062 Uiso 1 1 calc R
C16 C 0.7341(3) 0.7533(2) 0.44976(18) 0.054(4) Uani 1 1 d U
C17 C 0.7467(3) 0.7697(3) 0.45890(19) 0.060(4) Uani 1 1 d U
H17A H 0.7633 0.7714 0.4574 0.072 Uiso 1 1 calc R
C18 C 0.7344(3) 0.7830(3) 0.4700(2) 0.064(4) Uani 1 1 d U
H18A H 0.7429 0.7931 0.4761 0.076 Uiso 1 1 calc R
C19 C 0.7090(3) 0.7809(3) 0.4719(2) 0.066(4) Uani 1 1 d U
H19A H 0.7006 0.7899 0.4790 0.080 Uiso 1 1 calc R
C20 C 0.6970(3) 0.7653(3) 0.46279(19) 0.057(4) Uani 1 1 d U
C21 C 0.7088(3) 0.7507(2) 0.45194(18) 0.053(4) Uani 1 1 d U
C22 C 0.6581(3) 0.7728(3) 0.47644(18) 0.064(4) Uani 1 1 d U
H22A H 0.6680 0.7739 0.4863 0.096 Uiso 1 1 calc R
H22B H 0.6436 0.7651 0.4790 0.096 Uiso 1 1 calc R
H22C H 0.6540 0.7869 0.4726 0.096 Uiso 1 1 calc R
C23 C 0.7811(3) 0.6861(3) 0.2722(2) 0.075(5) Uani 1 1 d U
H23A H 0.7863 0.6969 0.2645 0.113 Uiso 1 1 calc R
H23B H 0.7726 0.6751 0.2662 0.113 Uiso 1 1 calc R
H23C H 0.7949 0.6800 0.2777 0.113 Uiso 1 1 calc R
C24 C 0.7628(3) 0.7179(3) 0.28569(19) 0.061(4) Uani 1 1 d U
C25 C 0.7767(3) 0.7332(3) 0.2772(2) 0.068(5) Uani 1 1 d U
H25A H 0.7880 0.7285 0.2694 0.082 Uiso 1 1 calc R
C26 C 0.7745(3) 0.7548(3) 0.2798(2) 0.078(5) Uani 1 1 d U
H26A H 0.7842 0.7644 0.2741 0.093 Uiso 1 1 calc R
C27 C 0.7574(3) 0.7621(3) 0.2913(2) 0.072(5) Uani 1 1 d U
H27A H 0.7470 0.7722 0.2855 0.086 Uiso 1 1 calc R
H27B H 0.7660 0.7700 0.2998 0.086 Uiso 1 1 calc R
C28 C 0.7417(3) 0.7469(3) 0.29970(18) 0.053(4) Uani 1 1 d U
C29 C 0.7444(3) 0.7251(3) 0.29669(18) 0.055(4) Uani 1 1 d U
C30 C 0.7248(3) 0.7567(3) 0.31165(19) 0.059(4) Uani 1 1 d U
H30A H 0.7269 0.7711 0.3141 0.070 Uiso 1 1 calc R
C31 C 0.6949(3) 0.7592(3) 0.33236(18) 0.059(4) Uani 1 1 d U
H31A H 0.6775 0.7569 0.3319 0.071 Uiso 1 1 calc R
H31B H 0.6979 0.7743 0.3307 0.071 Uiso 1 1 calc R
C32 C 0.7047(3) 0.7522(3) 0.3493(2) 0.075(5) Uani 1 1 d U
H32A H 0.7219 0.7553 0.3500 0.090 Uiso 1 1 calc R
H32B H 0.7024 0.7369 0.3507 0.090 Uiso 1 1 calc R
C33 C 0.6910(3) 0.7644(3) 0.3635(2) 0.075(5) Uani 1 1 d U
H33A H 0.6909 0.7795 0.3610 0.090 Uiso 1 1 calc R
H33B H 0.6743 0.7595 0.3639 0.090 Uiso 1 1 calc R
C34 C 0.7028(3) 0.7609(3) 0.3805(2) 0.073(5) Uani 1 1 d U
H34A H 0.7187 0.7674 0.3807 0.087 Uiso 1 1 calc R
H34B H 0.7047 0.7457 0.3826 0.087 Uiso 1 1 calc R
C35 C 0.6864(3) 0.7710(3) 0.3943(2) 0.070(5) Uani 1 1 d U
H35A H 0.6846 0.7862 0.3921 0.084 Uiso 1 1 calc R
H35B H 0.6704 0.7646 0.3938 0.084 Uiso 1 1 calc R
C36 C 0.6965(3) 0.7679(3) 0.41188(18) 0.063(4) Uani 1 1 d U
H36A H 0.7104 0.7772 0.4136 0.075 Uiso 1 1 calc R
H36B H 0.7016 0.7533 0.4134 0.075 Uiso 1 1 calc R
C37 C 0.6756(3) 0.7932(3) 0.4278(2) 0.061(4) Uani 1 1 d U
H37A H 0.6877 0.8017 0.4232 0.073 Uiso 1 1 calc R
C38 C 0.6575(3) 0.8045(3) 0.4383(2) 0.059(4) Uani 1 1 d U
C39 C 0.6619(4) 0.8252(3) 0.4428(2) 0.081(5) Uani 1 1 d U
H39A H 0.6651 0.8328 0.4325 0.097 Uiso 1 1 calc R
H39B H 0.6770 0.8250 0.4490 0.097 Uiso 1 1 calc R
C40 C 0.6459(4) 0.8381(3) 0.4519(3) 0.092(6) Uani 1 1 d U
H40A H 0.6493 0.8523 0.4545 0.110 Uiso 1 1 calc R
C41 C 0.6243(4) 0.8277(3) 0.4569(3) 0.090(6) Uani 1 1 d U
H41A H 0.6131 0.8355 0.4631 0.108 Uiso 1 1 calc R
C42 C 0.6192(3) 0.8073(3) 0.4532(2) 0.069(5) Uani 1 1 d U
C43 C 0.6354(3) 0.7936(3) 0.4437(2) 0.058(4) Uani 1 1 d U
C44 C 0.5796(3) 0.8086(3) 0.4666(2) 0.083(5) Uani 1 1 d U
H44A H 0.5866 0.8160 0.4759 0.124 Uiso 1 1 calc R
H44B H 0.5671 0.7992 0.4705 0.124 Uiso 1 1 calc R
H44C H 0.5729 0.8187 0.4589 0.124 Uiso 1 1 calc R
C45 C 0.7196(3) 0.7897(3) 0.2639(2) 0.070(5) Uani 1 1 d U
H45A H 0.7347 0.7943 0.2687 0.106 Uiso 1 1 calc R
H45B H 0.7122 0.8014 0.2580 0.106 Uiso 1 1 calc R
H45C H 0.7226 0.7782 0.2562 0.106 Uiso 1 1 calc R
C46 C 0.6989(3) 0.7973(3) 0.2896(2) 0.067(4) Uani 1 1 d U
C47 C 0.7144(4) 0.8143(4) 0.2934(3) 0.101(7) Uani 1 1 d U
H47A H 0.7284 0.8167 0.2872 0.122 Uiso 1 1 calc R
C48 C 0.7088(4) 0.8273(4) 0.3065(3) 0.112(7) Uani 1 1 d U
H48B H 0.7191 0.8387 0.3090 0.134 Uiso 1 1 calc R
C49 C 0.6883(4) 0.8243(4) 0.3161(3) 0.104(7) Uani 1 1 d U
H49A H 0.6850 0.8337 0.3248 0.124 Uiso 1 1 calc R
C50 C 0.6718(3) 0.8069(3) 0.3130(2) 0.076(5) Uani 1 1 d U
C51 C 0.6770(3) 0.7932(3) 0.29900(19) 0.060(4) Uani 1 1 d U
C52 C 0.6516(3) 0.8037(3) 0.3246(2) 0.071(5) Uani 1 1 d U
H52A H 0.6511 0.8135 0.3333 0.085 Uiso 1 1 calc R
C53 C 0.6174(3) 0.7909(3) 0.3392(2) 0.078(5) Uani 1 1 d U
H53A H 0.6009 0.7906 0.3349 0.094 Uiso 1 1 calc R
H53B H 0.6196 0.8040 0.3455 0.094 Uiso 1 1 calc R
C54 C 0.6217(4) 0.7711(3) 0.3508(2) 0.094(6) Uani 1 1 d U
H54A H 0.6380 0.7719 0.3552 0.112 Uiso 1 1 calc R
H54B H 0.6207 0.7582 0.3441 0.112 Uiso 1 1 calc R
C55 C 0.6037(5) 0.7689(4) 0.3657(3) 0.119(8) Uani 1 1 d U
H55A H 0.5876 0.7723 0.3616 0.143 Uiso 1 1 calc R
H55B H 0.6035 0.7540 0.3691 0.143 Uiso 1 1 calc R
C56 C 0.6074(4) 0.7807(4) 0.3797(3) 0.100(6) Uani 1 1 d U
H56A H 0.6044 0.7956 0.3771 0.120 Uiso 1 1 calc R
H56B H 0.6243 0.7794 0.3829 0.120 Uiso 1 1 calc R
C57 C 0.5910(4) 0.7740(4) 0.3948(3) 0.107(7) Uani 1 1 d U
H57A H 0.5746 0.7716 0.3909 0.128 Uiso 1 1 calc R
H57B H 0.5970 0.7607 0.3995 0.128 Uiso 1 1 calc R
C58 C 0.5909(3) 0.7910(3) 0.4081(2) 0.074(5) Uani 1 1 d U
H58A H 0.6072 0.7931 0.4123 0.089 Uiso 1 1 calc R
H58B H 0.5854 0.8044 0.4034 0.089 Uiso 1 1 calc R
C59 C 0.5539(3) 0.7939(3) 0.4226(2) 0.066(4) Uani 1 1 d U
H59A H 0.5509 0.8038 0.4142 0.079 Uiso 1 1 calc R
C60 C 0.5346(3) 0.7910(3) 0.4347(2) 0.067(4) Uani 1 1 d U
C61 C 0.5130(3) 0.8041(3) 0.4321(2) 0.074(5) Uani 1 1 d U
H61A H 0.5126 0.8140 0.4235 0.088 Uiso 1 1 calc R
C62 C 0.4929(4) 0.8018(3) 0.4426(2) 0.085(6) Uani 1 1 d U
H62A H 0.4792 0.8098 0.4403 0.102 Uiso 1 1 calc R
C63 C 0.4927(3) 0.7883(3) 0.4558(2) 0.070(5) Uani 1 1 d U
H63A H 0.4789 0.7868 0.4623 0.084 Uiso 1 1 calc R
C64 C 0.5135(3) 0.7766(3) 0.4594(2) 0.065(4) Uani 1 1 d U
C65 C 0.5347(2) 0.7771(3) 0.44868(19) 0.057(4) Uani 1 1 d U
C66 C 0.4981(3) 0.7637(3) 0.4861(2) 0.080(5) Uani 1 1 d U
H66A H 0.4826 0.7675 0.4817 0.121 Uiso 1 1 calc R
H66B H 0.5035 0.7745 0.4938 0.121 Uiso 1 1 calc R
H66C H 0.4969 0.7502 0.4918 0.121 Uiso 1 1 calc R
C67 C 0.6240(3) 0.8103(3) 0.2764(2) 0.080(5) Uani 1 1 d U
H67A H 0.6131 0.8200 0.2710 0.120 Uiso 1 1 calc R
H67B H 0.6330 0.8026 0.2681 0.120 Uiso 1 1 calc R
H67C H 0.6350 0.8182 0.2834 0.120 Uiso 1 1 calc R
C68 C 0.5855(3) 0.8001(3) 0.28907(19) 0.059(4) Uani 1 1 d U
C69 C 0.5735(3) 0.8170(3) 0.2817(2) 0.071(5) Uani 1 1 d U
H69A H 0.5756 0.8155 0.2698 0.085 Uiso 1 1 calc R
H69B H 0.5820 0.8299 0.2850 0.085 Uiso 1 1 calc R
C70 C 0.5482(3) 0.8208(3) 0.2846(2) 0.081(5) Uani 1 1 d U
H70A H 0.5399 0.8320 0.2796 0.098 Uiso 1 1 calc R
C71 C 0.5369(3) 0.8063(3) 0.2955(2) 0.078(5) Uani 1 1 d U
H71A H 0.5207 0.8084 0.2980 0.094 Uiso 1 1 calc R
C72 C 0.5486(3) 0.7888(3) 0.30285(19) 0.059(4) Uani 1 1 d U
C73 C 0.5733(3) 0.7845(2) 0.29950(18) 0.052(4) Uani 1 1 d U
C74 C 0.5341(3) 0.7752(2) 0.31440(18) 0.056(4) Uani 1 1 d U
H74A H 0.5195 0.7808 0.3182 0.067 Uiso 1 1 calc R
C75 C 0.5230(2) 0.7477(3) 0.33269(16) 0.051(4) Uani 1 1 d U
H75A H 0.5214 0.7323 0.3313 0.061 Uiso 1 1 calc R
H75B H 0.5071 0.7541 0.3316 0.061 Uiso 1 1 calc R
C76 C 0.5337(3) 0.7526(3) 0.35023(17) 0.059(4) Uani 1 1 d U
H76A H 0.5507 0.7486 0.3504 0.071 Uiso 1 1 calc R
H76B H 0.5327 0.7679 0.3522 0.071 Uiso 1 1 calc R
C77 C 0.5207(3) 0.7408(3) 0.36432(17) 0.055(4) Uani 1 1 d U
H77A H 0.5036 0.7445 0.3641 0.066 Uiso 1 1 calc R
H77B H 0.5219 0.7255 0.3624 0.066 Uiso 1 1 calc R
C78 C 0.5307(3) 0.7459(3) 0.38131(18) 0.063(4) Uani 1 1 d U
H78A H 0.5281 0.7610 0.3835 0.075 Uiso 1 1 calc R
H78B H 0.5480 0.7436 0.3811 0.075 Uiso 1 1 calc R
C79 C 0.5201(3) 0.7333(3) 0.39584(17) 0.055(4) Uani 1 1 d U
H79A H 0.5026 0.7337 0.3951 0.066 Uiso 1 1 calc R
H79B H 0.5252 0.7185 0.3949 0.066 Uiso 1 1 calc R
C80 C 0.5278(3) 0.7416(2) 0.41243(16) 0.052(4) Uani 1 1 d U
H80A H 0.5209 0.7558 0.4141 0.062 Uiso 1 1 calc R
H80B H 0.5453 0.7429 0.4127 0.062 Uiso 1 1 calc R
C81 C 0.5003(3) 0.7336(3) 0.43402(18) 0.057(4) Uani 1 1 d U
H81A H 0.4950 0.7474 0.4316 0.068 Uiso 1 1 calc R
C82 C 0.4860(3) 0.7212(2) 0.44638(17) 0.050(4) Uani 1 1 d U
C83 C 0.4683(3) 0.7325(3) 0.45558(19) 0.060(4) Uani 1 1 d U
H83A H 0.4659 0.7469 0.4535 0.072 Uiso 1 1 calc R
C84 C 0.4543(3) 0.7225(3) 0.46768(18) 0.058(4) Uani 1 1 d U
H84A H 0.4435 0.7304 0.4741 0.070 Uiso 1 1 calc R
C85 C 0.4565(3) 0.7010(3) 0.47014(17) 0.053(4) Uani 1 1 d U
H85A H 0.4467 0.6944 0.4780 0.063 Uiso 1 1 calc R
C86 C 0.4731(2) 0.6883(3) 0.46121(17) 0.051(4) Uani 1 1 d U
C87 C 0.4889(3) 0.6990(3) 0.44977(17) 0.054(4) Uani 1 1 d U
C88 C 0.4650(3) 0.6559(3) 0.47666(18) 0.062(4) Uani 1 1 d U
H88A H 0.4586 0.6665 0.4841 0.093 Uiso 1 1 calc R
H88B H 0.4768 0.6473 0.4824 0.093 Uiso 1 1 calc R
H88C H 0.4521 0.6469 0.4728 0.093 Uiso 1 1 calc R
C89 C 0.5581(3) 0.7595(3) 0.26639(19) 0.069(5) Uani 1 1 d U
H89A H 0.5474 0.7591 0.2570 0.103 Uiso 1 1 calc R
H89B H 0.5738 0.7545 0.2631 0.103 Uiso 1 1 calc R
H89C H 0.5593 0.7739 0.2704 0.103 Uiso 1 1 calc R
C90 C 0.5230(3) 0.7456(3) 0.28120(19) 0.061(4) Uani 1 1 d U
C91 C 0.5070(3) 0.7587(3) 0.2730(2) 0.067(4) Uani 1 1 d U
H91A H 0.5126 0.7688 0.2655 0.080 Uiso 1 1 calc R
C92 C 0.4819(3) 0.7567(3) 0.2760(2) 0.072(5) Uani 1 1 d U
H92A H 0.4710 0.7657 0.2707 0.086 Uiso 1 1 calc R
C93 C 0.4738(3) 0.7413(3) 0.2869(2) 0.070(5) Uani 1 1 d U
H93A H 0.4573 0.7398 0.2885 0.084 Uiso 1 1 calc R
C94 C 0.4898(2) 0.7277(3) 0.29570(18) 0.053(4) Uani 1 1 d U
C95 C 0.5151(3) 0.7288(3) 0.29262(17) 0.053(4) Uani 1 1 d U
C96 C 0.4793(3) 0.7135(3) 0.30828(17) 0.056(4) Uani 1 1 d U
H96A H 0.4634 0.7165 0.3112 0.067 Uiso 1 1 calc R
C97 C 0.4750(2) 0.6878(3) 0.32968(16) 0.050(4) Uani 1 1 d U
H97A H 0.4760 0.6724 0.3289 0.059 Uiso 1 1 calc R
H97B H 0.4581 0.6919 0.3286 0.059 Uiso 1 1 calc R
C98 C 0.4841(3) 0.6948(3) 0.34664(16) 0.053(4) Uani 1 1 d U
H98A H 0.4809 0.7099 0.3481 0.063 Uiso 1 1 calc R
H98B H 0.5015 0.6927 0.3472 0.063 Uiso 1 1 calc R
C99 C 0.4721(3) 0.6824(3) 0.36054(18) 0.059(4) Uani 1 1 d U
H99A H 0.4778 0.6677 0.3601 0.070 Uiso 1 1 calc R
H99B H 0.4548 0.6822 0.3586 0.070 Uiso 1 1 calc R
C100 C 0.4770(3) 0.6914(2) 0.37818(16) 0.052(4) Uani 1 1 d U
H10C H 0.4943 0.6930 0.3798 0.062 Uiso 1 1 calc R
H10D H 0.4696 0.7054 0.3791 0.062 Uiso 1 1 calc R
C101 C 0.4668(3) 0.6769(3) 0.39181(17) 0.055(4) Uani 1 1 d U
H10E H 0.4496 0.6746 0.3899 0.066 Uiso 1 1 calc R
H10F H 0.4748 0.6631 0.3913 0.066 Uiso 1 1 calc R
C102 C 0.4704(2) 0.6865(2) 0.40909(16) 0.050(4) Uani 1 1 d U
H10G H 0.4872 0.6910 0.4104 0.060 Uiso 1 1 calc R
H10H H 0.4602 0.6990 0.4104 0.060 Uiso 1 1 calc R
C103 C 0.4413(3) 0.6714(3) 0.42729(18) 0.057(4) Uani 1 1 d U
H10I H 0.4319 0.6826 0.4233 0.069 Uiso 1 1 calc R
C104 C 0.4296(2) 0.6563(2) 0.43884(17) 0.046(3) Uani 1 1 d U
C105 C 0.4067(2) 0.6636(3) 0.44501(18) 0.055(4) Uani 1 1 d U
H10J H 0.4006 0.6768 0.4419 0.066 Uiso 1 1 calc R
C106 C 0.3938(3) 0.6505(3) 0.4558(2) 0.062(4) Uani 1 1 d U
H10K H 0.3789 0.6551 0.4598 0.074 Uiso 1 1 calc R
C107 C 0.4027(3) 0.6302(3) 0.4610(2) 0.064(4) Uani 1 1 d U
H10L H 0.3937 0.6215 0.4680 0.077 Uiso 1 1 calc R
C108 C 0.4254(3) 0.6238(3) 0.45518(19) 0.055(4) Uani 1 1 d U
C109 C 0.4395(2) 0.6366(2) 0.44433(17) 0.049(4) Uani 1 1 d U
C110 C 0.4220(3) 0.5898(3) 0.4695(2) 0.071(5) Uani 1 1 d U
H11D H 0.4134 0.5976 0.4779 0.106 Uiso 1 1 calc R
H11E H 0.4325 0.5796 0.4748 0.106 Uiso 1 1 calc R
H11F H 0.4107 0.5825 0.4625 0.106 Uiso 1 1 calc R
C111 C 0.4380(3) 0.7024(3) 0.2629(2) 0.079(5) Uani 1 1 d U
H11G H 0.4499 0.7031 0.2541 0.118 Uiso 1 1 calc R
H11H H 0.4346 0.7165 0.2668 0.118 Uiso 1 1 calc R
H11I H 0.4235 0.6960 0.2586 0.118 Uiso 1 1 calc R
C112 C 0.4318(3) 0.6879(3) 0.29094(18) 0.056(4) Uani 1 1 d U
C113 C 0.4150(3) 0.7032(3) 0.2947(2) 0.065(4) Uani 1 1 d U
H11J H 0.4131 0.7153 0.2881 0.078 Uiso 1 1 calc R
C114 C 0.4002(3) 0.6999(3) 0.3098(2) 0.067(4) Uani 1 1 d U
H11K H 0.3884 0.7097 0.3130 0.081 Uiso 1 1 calc R
C115 C 0.4045(3) 0.6810(3) 0.3191(2) 0.063(4) Uani 1 1 d U
H11L H 0.3952 0.6789 0.3286 0.075 Uiso 1 1 calc R
C116 C 0.4222(3) 0.6649(3) 0.31517(18) 0.054(4) Uani 1 1 d U
C117 C 0.4369(2) 0.6686(2) 0.30030(18) 0.052(4) Uani 1 1 d U
C118 C 0.4253(3) 0.6476(2) 0.32720(18) 0.054(4) Uani 1 1 d U
H11M H 0.4145 0.6478 0.3361 0.065 Uiso 1 1 calc R
C119 C 0.4397(3) 0.6171(3) 0.34181(19) 0.058(4) Uani 1 1 d U
H11N H 0.4386 0.6025 0.3377 0.070 Uiso 1 1 calc R
H11O H 0.4256 0.6200 0.3487 0.070 Uiso 1 1 calc R
C120 C 0.4631(3) 0.6199(3) 0.3522(2) 0.072(5) Uani 1 1 d U
H12C H 0.4633 0.6341 0.3570 0.086 Uiso 1 1 calc R
H12D H 0.4770 0.6185 0.3450 0.086 Uiso 1 1 calc R
C121 C 0.4653(3) 0.6028(3) 0.3670(2) 0.074(5) Uani 1 1 d U
H12E H 0.4619 0.5887 0.3625 0.089 Uiso 1 1 calc R
H12F H 0.4819 0.6028 0.3710 0.089 Uiso 1 1 calc R
C122 C 0.4489(3) 0.6068(3) 0.3813(2) 0.072(5) Uani 1 1 d U
H12G H 0.4323 0.6050 0.3777 0.086 Uiso 1 1 calc R
H12H H 0.4508 0.6215 0.3849 0.086 Uiso 1 1 calc R
C123 C 0.4538(3) 0.5919(3) 0.3960(2) 0.071(5) Uani 1 1 d U
H12I H 0.4701 0.5944 0.4000 0.085 Uiso 1 1 calc R
H12J H 0.4530 0.5772 0.3921 0.085 Uiso 1 1 calc R
C124 C 0.4360(3) 0.5948(3) 0.41035(18) 0.059(4) Uani 1 1 d U
H12K H 0.4363 0.6095 0.4141 0.071 Uiso 1 1 calc R
H12L H 0.4197 0.5915 0.4066 0.071 Uiso 1 1 calc R
C125 C 0.4306(3) 0.5630(3) 0.4270(2) 0.061(4) Uani 1 1 d U
H12M H 0.4174 0.5614 0.4200 0.074 Uiso 1 1 calc R
C126 C 0.4336(3) 0.5452(3) 0.43918(19) 0.056(4) Uani 1 1 d U
C127 C 0.4170(3) 0.5287(3) 0.4382(2) 0.071(5) Uani 1 1 d U
H12N H 0.4045 0.5299 0.4305 0.085 Uiso 1 1 calc R
C128 C 0.4181(3) 0.5103(3) 0.4482(2) 0.078(5) Uani 1 1 d U
H12O H 0.4071 0.4992 0.4467 0.093 Uiso 1 1 calc R
C129 C 0.4362(3) 0.5093(3) 0.4606(2) 0.071(5) Uani 1 1 d U
H12P H 0.4283 0.5077 0.4713 0.085 Uiso 1 1 calc R
H12Q H 0.4456 0.4964 0.4586 0.085 Uiso 1 1 calc R
C130 C 0.4524(3) 0.5263(3) 0.4618(2) 0.067(4) Uani 1 1 d U
C131 C 0.4516(2) 0.5448(3) 0.45176(18) 0.053(4) Uani 1 1 d U
C132 C 0.4698(3) 0.5114(3) 0.48728(19) 0.064(4) Uani 1 1 d U
H13C H 0.4615 0.4988 0.4836 0.097 Uiso 1 1 calc R
H13D H 0.4612 0.5177 0.4965 0.097 Uiso 1 1 calc R
H13E H 0.4859 0.5077 0.4908 0.097 Uiso 1 1 calc R
C133 C 0.8189(5) 0.6268(4) 0.2323(3) 0.136(9) Uani 1 1 d U
H13F H 0.8098 0.6292 0.2223 0.203 Uiso 1 1 calc R
H13G H 0.8335 0.6193 0.2296 0.203 Uiso 1 1 calc R
H13H H 0.8228 0.6402 0.2374 0.203 Uiso 1 1 calc R
C134 C 0.8029(4) 0.6126(3) 0.2451(2) 0.083(5) Uani 1 1 d U
C135 C 0.7128(3) 0.5556(3) 0.2625(2) 0.083(5) Uani 1 1 d U
H13I H 0.7110 0.5437 0.2700 0.125 Uiso 1 1 calc R
H13J H 0.7128 0.5505 0.2512 0.125 Uiso 1 1 calc R
H13K H 0.6996 0.5653 0.2641 0.125 Uiso 1 1 calc R
C136 C 0.7367(3) 0.5670(3) 0.26605(18) 0.059(4) Uani 1 1 d U
C137 C 0.7266(3) 0.6267(3) 0.2654(2) 0.085(5) Uani 1 1 d U
H13M H 0.7315 0.6127 0.2617 0.128 Uiso 1 1 calc R
H13N H 0.7257 0.6362 0.2560 0.128 Uiso 1 1 calc R
H13O H 0.7110 0.6257 0.2706 0.128 Uiso 1 1 calc R
C138 C 0.7450(3) 0.6351(3) 0.2778(2) 0.067(4) Uani 1 1 d U
C139 C 0.7096(3) 0.6200(3) 0.3288(2) 0.071(5) Uani 1 1 d U
H13P H 0.7060 0.6344 0.3320 0.106 Uiso 1 1 calc R
H13Q H 0.7098 0.6110 0.3385 0.106 Uiso 1 1 calc R
H13R H 0.6974 0.6150 0.3212 0.106 Uiso 1 1 calc R
C140 C 0.7343(2) 0.6192(2) 0.32029(17) 0.048(4) Uani 1 1 d U
C141 C 0.7030(3) 0.6729(3) 0.3593(2) 0.084(5) Uani 1 1 d U
H14C H 0.6873 0.6772 0.3633 0.126 Uiso 1 1 calc R
H14D H 0.7152 0.6772 0.3672 0.126 Uiso 1 1 calc R
H14E H 0.7034 0.6577 0.3579 0.126 Uiso 1 1 calc R
C142 C 0.7079(3) 0.6838(3) 0.3423(2) 0.067(4) Uani 1 1 d U
C143 C 0.6704(4) 0.6487(3) 0.2943(3) 0.092(6) Uani 1 1 d U
H14F H 0.6820 0.6373 0.2950 0.138 Uiso 1 1 calc R
H14G H 0.6651 0.6503 0.2830 0.138 Uiso 1 1 calc R
H14H H 0.6567 0.6453 0.3012 0.138 Uiso 1 1 calc R
C144 C 0.6815(3) 0.6686(3) 0.30004(19) 0.058(4) Uani 1 1 d U
C145 C 0.7064(3) 0.7002(3) 0.2657(2) 0.073(5) Uani 1 1 d U
H14I H 0.7208 0.6993 0.2724 0.110 Uiso 1 1 calc R
H14J H 0.7106 0.6988 0.2542 0.110 Uiso 1 1 calc R
H14K H 0.6955 0.6890 0.2689 0.110 Uiso 1 1 calc R
C146 C 0.6946(2) 0.7212(2) 0.26847(18) 0.051(4) Uani 1 1 d U
C147 C 0.6398(3) 0.7925(3) 0.2272(2) 0.080(5) Uani 1 1 d U
H14L H 0.6272 0.7847 0.2217 0.120 Uiso 1 1 calc R
H14M H 0.6529 0.7949 0.2196 0.120 Uiso 1 1 calc R
H14N H 0.6335 0.8059 0.2311 0.120 Uiso 1 1 calc R
C148 C 0.6489(3) 0.7794(3) 0.24226(19) 0.063(4) Uani 1 1 d U
C149 C 0.6293(3) 0.7121(3) 0.2655(2) 0.072(5) Uani 1 1 d U
H14O H 0.6169 0.7018 0.2633 0.108 Uiso 1 1 calc R
H14P H 0.6425 0.7053 0.2713 0.108 Uiso 1 1 calc R
H14Q H 0.6351 0.7179 0.2552 0.108 Uiso 1 1 calc R
C150 C 0.6187(2) 0.7306(2) 0.27663(17) 0.051(4) Uani 1 1 d U
C151 C 0.6304(3) 0.7013(3) 0.3291(2) 0.076(5) Uani 1 1 d U
H15B H 0.6136 0.6980 0.3306 0.115 Uiso 1 1 calc R
H15C H 0.6382 0.7021 0.3398 0.115 Uiso 1 1 calc R
H15D H 0.6379 0.6904 0.3225 0.115 Uiso 1 1 calc R
C152 C 0.6328(3) 0.7221(2) 0.32047(18) 0.051(4) Uani 1 1 d U
C153 C 0.6003(4) 0.6627(3) 0.2923(3) 0.101(7) Uani 1 1 d U
H15E H 0.6137 0.6724 0.2931 0.152 Uiso 1 1 calc R
H15F H 0.5986 0.6578 0.2811 0.152 Uiso 1 1 calc R
H15G H 0.6031 0.6507 0.2995 0.152 Uiso 1 1 calc R
C154 C 0.5771(3) 0.6741(3) 0.2977(2) 0.068(5) Uani 1 1 d U
C155 C 0.5697(3) 0.6952(3) 0.3572(2) 0.076(5) Uani 1 1 d U
H15H H 0.5636 0.6821 0.3617 0.114 Uiso 1 1 calc R
H15I H 0.5651 0.7069 0.3643 0.114 Uiso 1 1 calc R
H15J H 0.5870 0.6945 0.3564 0.114 Uiso 1 1 calc R
C156 C 0.5588(3) 0.6987(3) 0.33957(18) 0.056(4) Uani 1 1 d U
C157 C 0.7089(3) 0.6485(3) 0.4139(2) 0.061(4) Uani 1 1 d U
C158 C 0.7316(3) 0.6542(3) 0.42431(18) 0.055(4) Uani 1 1 d U
C159 C 0.6650(3) 0.7084(3) 0.3860(2) 0.071(5) Uani 1 1 d U
H15N H 0.6518 0.7177 0.3832 0.107 Uiso 1 1 calc R
H15O H 0.6597 0.6938 0.3855 0.107 Uiso 1 1 calc R
H15P H 0.6780 0.7105 0.3782 0.107 Uiso 1 1 calc R
C160 C 0.6741(3) 0.7136(3) 0.4040(2) 0.063(4) Uani 1 1 d U
C161 C 0.6398(3) 0.6678(3) 0.4464(2) 0.083(5) Uani 1 1 d U
H16A H 0.6242 0.6747 0.4460 0.124 Uiso 1 1 calc R
H16B H 0.6419 0.6613 0.4571 0.124 Uiso 1 1 calc R
H16C H 0.6406 0.6570 0.4379 0.124 Uiso 1 1 calc R
C162 C 0.6600(3) 0.6846(3) 0.44353(19) 0.056(4) Uani 1 1 d U
C163 C 0.6044(3) 0.7015(3) 0.4134(2) 0.069(5) Uani 1 1 d U
H16D H 0.6215 0.7023 0.4111 0.103 Uiso 1 1 calc R
H16E H 0.5956 0.7017 0.4031 0.103 Uiso 1 1 calc R
H16F H 0.6009 0.6885 0.4193 0.103 Uiso 1 1 calc R
C164 C 0.5971(3) 0.7203(3) 0.42394(18) 0.057(4) Uani 1 1 d U
C165 C 0.6051(3) 0.7057(3) 0.4760(2) 0.074(5) Uani 1 1 d U
H16G H 0.5881 0.7048 0.4787 0.111 Uiso 1 1 calc R
H16H H 0.6144 0.7046 0.4861 0.111 Uiso 1 1 calc R
H16I H 0.6094 0.6943 0.4686 0.111 Uiso 1 1 calc R
C166 C 0.6104(3) 0.7279(3) 0.4673(2) 0.060(4) Uani 1 1 d U
C167 C 0.5949(5) 0.7752(5) 0.5159(4) 0.147(10) Uani 1 1 d U
H16J H 0.5881 0.7739 0.5269 0.220 Uiso 1 1 calc R
H16K H 0.5938 0.7898 0.5123 0.220 Uiso 1 1 calc R
H16L H 0.6115 0.7709 0.5161 0.220 Uiso 1 1 calc R
C168 C 0.5803(3) 0.7604(3) 0.5034(2) 0.077(5) Uani 1 1 d U
C169 C 0.5328(3) 0.6786(3) 0.4785(2) 0.076(5) Uani 1 1 d U
H16M H 0.5289 0.6755 0.4899 0.114 Uiso 1 1 calc R
H16N H 0.5468 0.6706 0.4752 0.114 Uiso 1 1 calc R
H16O H 0.5193 0.6746 0.4715 0.114 Uiso 1 1 calc R
C170 C 0.5378(3) 0.7020(3) 0.47657(19) 0.061(4) Uani 1 1 d U
C171 C 0.5803(4) 0.6360(4) 0.4469(3) 0.108(7) Uani 1 1 d U
H17B H 0.5717 0.6227 0.4458 0.163 Uiso 1 1 calc R
H17C H 0.5859 0.6376 0.4581 0.163 Uiso 1 1 calc R
H17D H 0.5938 0.6360 0.4394 0.163 Uiso 1 1 calc R
C172 C 0.5629(3) 0.6548(2) 0.4425(2) 0.058(4) Uani 1 1 d U
C173 C 0.5375(3) 0.6557(3) 0.3852(2) 0.071(5) Uani 1 1 d U
H17E H 0.5511 0.6632 0.3806 0.107 Uiso 1 1 calc R
H17F H 0.5237 0.6573 0.3780 0.107 Uiso 1 1 calc R
H17G H 0.5413 0.6409 0.3864 0.107 Uiso 1 1 calc R
C174 C 0.5315(3) 0.6650(3) 0.40230(19) 0.057(4) Uani 1 1 d U
C175 C 0.5340(3) 0.6053(3) 0.4782(2) 0.068(5) Uani 1 1 d U
H17H H 0.5442 0.6177 0.4790 0.102 Uiso 1 1 calc R
H17I H 0.5427 0.5939 0.4729 0.102 Uiso 1 1 calc R
H17J H 0.5291 0.6009 0.4891 0.102 Uiso 1 1 calc R
C176 C 0.5115(3) 0.6108(2) 0.46780(17) 0.052(4) Uani 1 1 d U
C177 C 0.5624(3) 0.5377(3) 0.4804(2) 0.070(5) Uani 1 1 d U
H17K H 0.5631 0.5225 0.4815 0.105 Uiso 1 1 calc R
H17L H 0.5694 0.5443 0.4901 0.105 Uiso 1 1 calc R
H17M H 0.5712 0.5421 0.4707 0.105 Uiso 1 1 calc R
C178 C 0.5359(3) 0.5447(3) 0.47876(18) 0.056(4) Uani 1 1 d U
C179 C 0.4536(4) 0.5916(3) 0.5195(2) 0.090(6) Uani 1 1 d U
H17O H 0.4630 0.6022 0.5252 0.135 Uiso 1 1 calc R
H17P H 0.4486 0.5808 0.5272 0.135 Uiso 1 1 calc R
H17Q H 0.4396 0.5982 0.5146 0.135 Uiso 1 1 calc R
C180 C 0.4687(3) 0.5815(3) 0.5059(2) 0.065(4) Uani 1 1 d U
O73 O 0.4388(2) 0.7814(2) 0.47387(16) 0.096(4) Uani 1 1 d DU
H73 H 0.4455 0.7698 0.4734 0.143 Uiso 1 1 calc R
O74 O 0.4041(2) 0.7483(2) 0.27061(18) 0.103(4) Uani 1 1 d DU
H74 H 0.4000 0.7442 0.2613 0.155 Uiso 1 1 calc R
O75 O 0.7310(3) 0.5736(3) 0.2221(2) 0.058(5) Uani 0.50 1 d PDU
H75 H 0.7299 0.5725 0.2323 0.087 Uiso 0.50 1 calc PR
O76 O 0.5311(3) 0.6934(2) 0.51977(19) 0.116(5) Uani 1 1 d DU
H76 H 0.5226 0.6884 0.5272 0.139 Uiso 1 1 calc R
O77 O 0.3743(3) 0.5937(3) 0.4971(2) 0.136(6) Uani 1 1 d DU
H77 H 0.3851 0.6026 0.4962 0.203 Uiso 1 1 calc R
O78 O 0.4539(2) 0.4563(2) 0.47733(15) 0.084(4) Uani 1 1 d U
H78 H 0.4595 0.4570 0.4868 0.126 Uiso 1 1 calc R
O79 O 0.6183(3) 0.7206(3) 0.5208(2) 0.134(6) Uani 1 1 d U
H79 H 0.6140 0.7301 0.5271 0.201 Uiso 1 1 calc R
O80 O 0.5116(4) 0.6198(3) 0.5228(2) 0.154(7) Uani 1 1 d U
H80 H 0.5076 0.6099 0.5167 0.230 Uiso 1 1 calc R
O81 O 0.3760(3) 0.6476(3) 0.3580(2) 0.127(5) Uani 1 1 d DU
H81 H 0.3750 0.6349 0.3604 0.190 Uiso 1 1 calc R
O82 O 0.3747(3) 0.6077(3) 0.4043(3) 0.063(5) Uani 0.50 1 d PU
O83 O 0.8653(5) 0.6130(4) 0.2055(3) 0.096(8) Uani 0.50 1 d PDU
H83 H 0.8512 0.6167 0.2045 0.144 Uiso 0.50 1 calc PR
O84 O 0.4025(8) 0.7166(7) 0.4167(6) 0.183(17) Uani 0.50 1 d PDU
H84 H 0.4034 0.7048 0.4212 0.274 Uiso 0.50 1 calc PR
O85 O 0.8268(7) 0.6358(5) 0.1903(5) 0.136(12) Uani 0.50 1 d PU
H85 H 0.8137 0.6388 0.1945 0.203 Uiso 0.50 1 calc PR
O86 O 0.7584(5) 0.6453(4) 0.2239(3) 0.085(7) Uani 0.50 1 d PDU
H86 H 0.7622 0.6437 0.2141 0.128 Uiso 0.50 1 calc PR
O87 O 0.6380(6) 0.8734(5) 0.2635(4) 0.123(10) Uani 0.50 1 d PU
O88 O 0.4350(18) 0.7470(15) 0.3410(12) 0.19(4) Uani 0.25 1 d PU
O89 O 0.4047(14) 0.7090(11) 0.3683(9) 0.29(3) Uani 0.50 1 d PU
O90 O 0.3718(7) 0.5699(7) 0.3950(5) 0.173(16) Uani 0.50 1 d PDU
H90 H 0.3785 0.5693 0.3859 0.260 Uiso 0.50 1 calc PR
O91 O 0.6460(15) 0.8430(12) 0.3562(10) 0.15(3) Uani 0.25 1 d PU
O92 O 0.6978(11) 0.5529(10) 0.2034(7) 0.13(2) Uani 0.25 1 d PDU
H92 H 0.6895 0.5636 0.2023 0.188 Uiso 0.25 1 calc PR
O93 O 0.4596(13) 0.7732(11) 0.3984(9) 0.28(3) Uani 0.50 1 d PU
O94 O 0.8404(6) 0.7634(6) 0.3181(5) 0.151(13) Uani 0.50 1 d PDU
H94 H 0.8380 0.7557 0.3262 0.226 Uiso 0.50 1 calc PR
O95 O 0.6721(10) 0.8473(9) 0.2626(7) 0.22(2) Uani 0.50 1 d PU
O96 O 0.8711(5) 0.7866(5) 0.3024(4) 0.108(9) Uani 0.50 1 d PDU
H96 H 0.8836 0.7795 0.3015 0.162 Uiso 0.50 1 calc PR
O97 O 0.7792(9) 0.6408(7) 0.1923(6) 0.081(14) Uani 0.25 1 d PDU
H97 H 0.7869 0.6402 0.2010 0.122 Uiso 0.25 1 calc PR
O98 O 0.7291(11) 0.8423(9) 0.4312(8) 0.111(19) Uani 0.25 1 d PU
H98 H 0.7148 0.8408 0.4287 0.167 Uiso 0.25 1 calc PR
O99 O 0.6100(9) 0.8414(8) 0.2435(6) 0.086(15) Uani 0.25 1 d PU
O100 O 0.8285(9) 0.7453(7) 0.3469(6) 0.084(14) Uani 0.25 1 d PDU
H100 H 0.8424 0.7500 0.3472 0.126 Uiso 0.25 1 calc PR
O101 O 0.3939(13) 0.7632(11) 0.3134(9) 0.13(2) Uani 0.25 1 d PU
O102 O 0.5668(12) 0.8336(10) 0.3341(8) 0.12(2) Uani 0.25 1 d PDU
H102 H 0.5803 0.8360 0.3379 0.185 Uiso 0.25 1 calc PR
O103 O 0.3887(16) 0.5026(13) 0.3969(11) 0.17(3) Uani 0.25 1 d PU
O104 O 0.7521(9) 0.8743(8) 0.4441(6) 0.197(19) Uani 0.50 1 d PU
O105 O 0.6498(18) 0.8329(15) 0.3889(12) 0.19(4) Uani 0.25 1 d PU
O106 O 0.4476(15) 0.8413(12) 0.4682(10) 0.16(3) Uani 0.25 1 d PU
O107 O 0.7158(16) 0.8213(14) 0.3669(11) 0.17(3) Uani 0.25 1 d PU
C181 C 0.4101(4) 0.7721(3) 0.2699(3) 0.114(8) Uani 1 1 d DU
H18B H 0.3981 0.7800 0.2760 0.172 Uiso 1 1 calc R
H18C H 0.4103 0.7767 0.2585 0.172 Uiso 1 1 calc R
H18D H 0.4258 0.7744 0.2748 0.172 Uiso 1 1 calc R
C182 C 0.4518(5) 0.4336(4) 0.4722(4) 0.141(10) Uani 1 1 d U
H18E H 0.4667 0.4263 0.4747 0.212 Uiso 1 1 calc R
H18F H 0.4486 0.4328 0.4605 0.212 Uiso 1 1 calc R
H18G H 0.4388 0.4270 0.4783 0.212 Uiso 1 1 calc R
C183 C 0.4134(3) 0.7795(4) 0.4665(3) 0.121(8) Uani 1 1 d DU
H18H H 0.4042 0.7693 0.4728 0.182 Uiso 1 1 calc R
H18I H 0.4145 0.7749 0.4551 0.182 Uiso 1 1 calc R
H18J H 0.4055 0.7932 0.4670 0.182 Uiso 1 1 calc R
C184 C 0.5050(5) 0.6405(4) 0.5148(4) 0.143(10) Uani 1 1 d U
H18K H 0.4878 0.6426 0.5156 0.214 Uiso 1 1 calc R
H18L H 0.5098 0.6402 0.5033 0.214 Uiso 1 1 calc R
H18M H 0.5132 0.6519 0.5204 0.214 Uiso 1 1 calc R
C185 C 0.7309(8) 0.5972(4) 0.2172(6) 0.106(14) Uani 0.50 1 d PDU
H18N H 0.7221 0.6053 0.2254 0.160 Uiso 0.50 1 calc PR
H18O H 0.7232 0.5989 0.2066 0.160 Uiso 0.50 1 calc PR
H18P H 0.7472 0.6024 0.2166 0.160 Uiso 0.50 1 calc PR
C186 C 0.6415(5) 0.7263(4) 0.5131(3) 0.133(9) Uani 1 1 d U
H18Q H 0.6444 0.7414 0.5145 0.200 Uiso 1 1 calc R
H18R H 0.6411 0.7230 0.5014 0.200 Uiso 1 1 calc R
H18S H 0.6543 0.7184 0.5184 0.200 Uiso 1 1 calc R
C187 C 0.5577(3) 0.6880(4) 0.5233(3) 0.138(10) Uani 1 1 d DU
H18T H 0.5666 0.7009 0.5252 0.207 Uiso 1 1 calc R
H18U H 0.5644 0.6806 0.5139 0.207 Uiso 1 1 calc R
H18V H 0.5587 0.6790 0.5330 0.207 Uiso 1 1 calc R
C189 C 0.3857(5) 0.5710(3) 0.4988(4) 0.161(11) Uani 1 1 d DU
H18W H 0.4028 0.5724 0.5008 0.241 Uiso 1 1 calc R
H18X H 0.3831 0.5631 0.4886 0.241 Uiso 1 1 calc R
H18Y H 0.3783 0.5636 0.5079 0.241 Uiso 1 1 calc R
C190 C 0.3512(4) 0.6558(5) 0.3520(4) 0.192(14) Uani 1 1 d DU
H19B H 0.3387 0.6492 0.3585 0.288 Uiso 1 1 calc R
H19C H 0.3491 0.6523 0.3405 0.288 Uiso 1 1 calc R
H19D H 0.3505 0.6710 0.3534 0.288 Uiso 1 1 calc R
C191 C 0.7682(8) 0.6668(5) 0.2303(5) 0.105(14) Uani 0.50 1 d PDU
H19E H 0.7572 0.6725 0.2384 0.158 Uiso 0.50 1 calc PR
H19F H 0.7697 0.6765 0.2212 0.158 Uiso 0.50 1 calc PR
H19G H 0.7838 0.6646 0.2354 0.158 Uiso 0.50 1 calc PR
C192 C 0.4157(10) 0.7333(8) 0.4275(7) 0.14(2) Uani 0.50 1 d PDU
H19H H 0.4041 0.7435 0.4317 0.215 Uiso 0.50 1 calc PR
H19I H 0.4275 0.7406 0.4209 0.215 Uiso 0.50 1 calc PR
H19J H 0.4235 0.7263 0.4367 0.215 Uiso 0.50 1 calc PR
C193 C 0.8304(12) 0.6487(10) 0.1752(8) 0.16(2) Uani 0.50 1 d PU
H19K H 0.8150 0.6530 0.1709 0.243 Uiso 0.50 1 calc PR
H19L H 0.8389 0.6405 0.1670 0.243 Uiso 0.50 1 calc PR
H19M H 0.8397 0.6612 0.1780 0.243 Uiso 0.50 1 calc PR
C194 C 0.3461(7) 0.5601(8) 0.3937(6) 0.124(17) Uani 0.50 1 d PDU
H19N H 0.3357 0.5666 0.4018 0.186 Uiso 0.50 1 calc PR
H19O H 0.3470 0.5450 0.3958 0.186 Uiso 0.50 1 calc PR
H19P H 0.3397 0.5625 0.3827 0.186 Uiso 0.50 1 calc PR
C195 C 0.8749(10) 0.6047(8) 0.1886(5) 0.137(19) Uani 0.50 1 d PDU
H19Q H 0.8764 0.6164 0.1809 0.206 Uiso 0.50 1 calc PR
H19R H 0.8639 0.5943 0.1842 0.206 Uiso 0.50 1 calc PR
H19S H 0.8905 0.5982 0.1902 0.206 Uiso 0.50 1 calc PR
C196 C 0.7385(13) 0.8220(11) 0.4385(9) 0.074(19) Uani 0.25 1 d PU
H19T H 0.7513 0.8252 0.4462 0.110 Uiso 0.25 1 calc PR
H19U H 0.7447 0.8130 0.4298 0.110 Uiso 0.25 1 calc PR
H19V H 0.7257 0.8147 0.4442 0.110 Uiso 0.25 1 calc PR
C197 C 0.8179(6) 0.7631(6) 0.3067(5) 0.084(11) Uani 0.50 1 d PDU
H19W H 0.8045 0.7569 0.3126 0.126 Uiso 0.50 1 calc PR
H19X H 0.8214 0.7547 0.2969 0.126 Uiso 0.50 1 calc PR
H19Y H 0.8140 0.7774 0.3034 0.126 Uiso 0.50 1 calc PR
C198 C 0.7132(14) 0.5492(13) 0.1876(8) 0.09(2) Uani 0.25 1 d PDU
H19Z H 0.7206 0.5624 0.1843 0.132 Uiso 0.25 1 calc PR
H999 H 0.7030 0.5442 0.1787 0.132 Uiso 0.25 1 calc PR
H998 H 0.7255 0.5388 0.1899 0.132 Uiso 0.25 1 calc PR
C199 C 0.8778(14) 0.8105(6) 0.3040(10) 0.21(3) Uani 0.50 1 d PDU
H997 H 0.8808 0.8139 0.3155 0.311 Uiso 0.50 1 calc PR
H996 H 0.8646 0.8191 0.2999 0.311 Uiso 0.50 1 calc PR
H995 H 0.8920 0.8134 0.2975 0.311 Uiso 0.50 1 calc PR
C200 C 0.8111(14) 0.7614(12) 0.3553(11) 0.11(3) Uani 0.25 1 d PDU
H20A H 0.8158 0.7633 0.3668 0.160 Uiso 0.25 1 calc PR
H20B H 0.7949 0.7561 0.3548 0.160 Uiso 0.25 1 calc PR
H20C H 0.8120 0.7749 0.3496 0.160 Uiso 0.25 1 calc PR
C202 C 0.5503(16) 0.8245(15) 0.3480(10) 0.12(3) Uani 0.25 1 d PDU
H20G H 0.5562 0.8293 0.3587 0.180 Uiso 0.25 1 calc PR
H20H H 0.5506 0.8092 0.3476 0.180 Uiso 0.25 1 calc PR
H20I H 0.5341 0.8295 0.3464 0.180 Uiso 0.25 1 calc PR
C203 O 0.416(2) 0.5334(17) 0.3867(14) 0.22(4) Uani 0.25 1 d PU
C204 C 0.7634(16) 0.6205(11) 0.1905(13) 0.13(3) Uani 0.25 1 d PDU
H20J H 0.7571 0.6166 0.2012 0.191 Uiso 0.25 1 calc PR
H20K H 0.7731 0.6091 0.1861 0.191 Uiso 0.25 1 calc PR
H20L H 0.7503 0.6234 0.1830 0.191 Uiso 0.25 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O67 Nd1 O15 85.9(3) . .
O67 Nd1 O65 73.9(3) . .
O15 Nd1 O65 78.4(3) . .
O67 Nd1 O19 119.0(3) . .
O15 Nd1 O19 127.1(3) . .
O65 Nd1 O19 149.8(3) . .
O67 Nd1 O68 140.5(3) . .
O15 Nd1 O68 108.0(3) . .
O65 Nd1 O68 73.1(3) . .
O19 Nd1 O68 82.5(3) . .
O67 Nd1 O50 81.4(3) . 14
O15 Nd1 O50 163.8(3) . 14
O65 Nd1 O50 88.4(3) . 14
O19 Nd1 O50 68.5(3) . 14
O68 Nd1 O50 76.4(3) . 14
O67 Nd1 N10 76.0(3) . .
O15 Nd1 N10 71.3(4) . .
O65 Nd1 N10 138.3(4) . .
O19 Nd1 N10 71.3(3) . .
O68 Nd1 N10 143.3(3) . .
O50 Nd1 N10 114.9(4) 14 .
O67 Nd1 O16 143.5(3) . .
O15 Nd1 O16 61.6(3) . .
O65 Nd1 O16 111.6(3) . .
O19 Nd1 O16 75.1(3) . .
O68 Nd1 O16 70.5(3) . .
O50 Nd1 O16 133.3(3) 14 .
N10 Nd1 O16 78.1(3) . .
O67 Nd1 Cd13 114.2(3) . .
O15 Nd1 Cd13 158.3(2) . .
O65 Nd1 Cd13 114.0(3) . .
O19 Nd1 Cd13 36.6(2) . .
O68 Nd1 Cd13 62.2(2) . .
O50 Nd1 Cd13 37.5(2) 14 .
N10 Nd1 Cd13 104.4(3) . .
O16 Nd1 Cd13 96.7(2) . .
O46 Nd2 O18 84.8(3) . .
O46 Nd2 O14 116.8(4) . .
O18 Nd2 O14 128.3(3) . .
O46 Nd2 O44 75.0(4) . .
O18 Nd2 O44 77.8(4) . .
O14 Nd2 O44 150.1(3) . .
O46 Nd2 O43 141.6(4) . .
O18 Nd2 O43 110.8(3) . .
O14 Nd2 O43 81.5(3) . .
O44 Nd2 O43 74.6(4) . .
O46 Nd2 O41 79.5(3) . .
O18 Nd2 O41 160.7(3) . .
O14 Nd2 O41 69.6(3) . .
O44 Nd2 O41 87.3(4) . .
O43 Nd2 O41 76.2(3) . .
O46 Nd2 N7 77.0(4) . .
O18 Nd2 N7 71.7(4) . .
O14 Nd2 N7 69.2(4) . .
O44 Nd2 N7 140.0(4) . .
O43 Nd2 N7 140.5(4) . .
O41 Nd2 N7 114.9(4) . .
O46 Nd2 O17 143.6(3) . .
O18 Nd2 O17 62.1(3) . .
O14 Nd2 O17 78.0(3) . .
O44 Nd2 O17 109.4(4) . .
O43 Nd2 O17 69.9(3) . .
O41 Nd2 O17 135.7(3) . .
N7 Nd2 O17 78.4(3) . .
O46 Nd2 Cd12 111.3(3) . .
O18 Nd2 Cd12 161.4(2) . .
O14 Nd2 Cd12 36.4(2) . .
O44 Nd2 Cd12 114.6(3) . .
O43 Nd2 Cd12 62.6(2) . .
O41 Nd2 Cd12 37.8(2) . .
N7 Nd2 Cd12 101.9(3) . .
O17 Nd2 Cd12 99.8(2) . .
O53 Nd3 O3 85.6(3) . .
O53 Nd3 O56 142.2(4) . .
O3 Nd3 O56 106.4(3) . .
O53 Nd3 O7 118.3(4) . .
O3 Nd3 O7 128.8(4) . .
O56 Nd3 O7 82.2(4) . .
O53 Nd3 O55 74.3(4) . .
O3 Nd3 O55 78.8(4) . .
O56 Nd3 O55 73.3(4) . .
O7 Nd3 O55 148.0(4) . .
O53 Nd3 O58 80.4(3) . .
O3 Nd3 O58 160.8(3) . .
O56 Nd3 O58 77.7(3) . .
O7 Nd3 O58 70.0(4) . .
O55 Nd3 O58 84.7(4) . .
O53 Nd3 O4 143.3(3) . .
O3 Nd3 O4 63.0(3) . .
O56 Nd3 O4 69.8(3) . .
O7 Nd3 O4 74.3(3) . .
O55 Nd3 O4 114.3(4) . .
O58 Nd3 O4 134.2(3) . .
O53 Nd3 N4 76.1(4) . .
O3 Nd3 N4 73.9(4) . .
O56 Nd3 N4 141.4(4) . .
O7 Nd3 N4 70.0(4) . .
O55 Nd3 N4 140.8(4) . .
O58 Nd3 N4 114.9(4) . .
O4 Nd3 N4 77.1(4) . .
O53 Nd3 Cd8 113.0(2) . .
O3 Nd3 Cd8 160.3(2) . .
O56 Nd3 Cd8 63.2(2) . .
O7 Nd3 Cd8 37.1(3) . .
O55 Nd3 Cd8 111.6(3) . .
O58 Nd3 Cd8 38.0(2) . .
O4 Nd3 Cd8 97.3(2) . .
N4 Nd3 Cd8 103.3(3) . .
O32 Nd4 O6 85.9(4) . .
O32 Nd4 O2 116.4(3) . .
O6 Nd4 O2 128.0(4) . .
O32 Nd4 O34 75.3(4) . .
O6 Nd4 O34 78.5(4) . .
O2 Nd4 O34 149.7(4) . .
O32 Nd4 O29 141.7(4) . .
O6 Nd4 O29 108.1(4) . .
O2 Nd4 O29 83.4(3) . .
O34 Nd4 O29 73.1(4) . .
O32 Nd4 O31 80.6(4) . .
O6 Nd4 O31 160.4(3) . .
O2 Nd4 O31 71.2(3) . .
O34 Nd4 O31 84.3(4) . .
O29 Nd4 O31 75.4(4) . .
O32 Nd4 O5 143.3(4) . .
O6 Nd4 O5 62.4(3) . .
O2 Nd4 O5 75.6(3) . .
O34 Nd4 O5 112.7(3) . .
O29 Nd4 O5 70.6(4) . .
O31 Nd4 O5 134.5(3) . .
O32 Nd4 N1 75.0(4) . .
O6 Nd4 N1 72.1(4) . .
O2 Nd4 N1 70.1(4) . .
O34 Nd4 N1 139.2(4) . .
O29 Nd4 N1 142.8(4) . .
O31 Nd4 N1 117.3(4) . .
O5 Nd4 N1 77.8(4) . .
O32 Nd4 Cd10 111.9(3) . .
O6 Nd4 Cd10 160.5(2) . .
O2 Nd4 Cd10 37.6(3) . .
O34 Nd4 Cd10 112.7(3) . .
O29 Nd4 Cd10 63.1(3) . .
O31 Nd4 Cd10 38.2(2) . .
O5 Nd4 Cd10 98.1(2) . .
N1 Nd4 Cd10 103.9(3) . .
O35 Cd5 O6 107.2(4) . .
O35 Cd5 O33 92.4(4) . .
O6 Cd5 O33 96.5(4) . .
O35 Cd5 N3 168.5(4) . .
O6 Cd5 N3 79.0(4) . .
O33 Cd5 N3 96.5(4) . .
O35 Cd5 O40 87.7(4) . .
O6 Cd5 O40 161.1(4) . .
O33 Cd5 O40 94.5(3) . .
N3 Cd5 O40 84.4(4) . .
O35 Cd5 O36 83.5(4) . .
O6 Cd5 O36 83.1(3) . .
O33 Cd5 O36 175.5(4) . .
N3 Cd5 O36 87.8(4) . .
O40 Cd5 O36 87.1(3) . .
O54 Cd6 O52 90.7(4) . .
O54 Cd6 O3 110.1(4) . .
O52 Cd6 O3 95.4(4) . .
O54 Cd6 N2 167.2(4) . .
O52 Cd6 N2 97.8(4) . .
O3 Cd6 N2 78.7(4) . .
O54 Cd6 O49 85.5(4) . .
O52 Cd6 O49 93.6(3) . .
O3 Cd6 O49 161.9(3) . .
N2 Cd6 O49 84.5(4) . .
O54 Cd6 O51 83.8(4) . .
O52 Cd6 O51 174.0(4) . .
O3 Cd6 O51 84.4(3) . .
N2 Cd6 O51 88.0(4) . .
O49 Cd6 O51 88.3(3) . .
O45 Cd7 O47 92.3(4) . .
O45 Cd7 O18 106.4(4) . .
O47 Cd7 O18 96.9(4) . .
O45 Cd7 N9 169.6(4) . .
O47 Cd7 N9 96.4(4) . .
O18 Cd7 N9 78.2(4) . .
O45 Cd7 O30 88.3(4) . 14
O47 Cd7 O30 92.3(4) . 14
O18 Cd7 O30 162.2(3) . 14
N9 Cd7 O30 85.6(4) . 14
O45 Cd7 O48 84.9(4) . .
O47 Cd7 O48 176.6(4) . .
O18 Cd7 O48 85.9(3) . .
N9 Cd7 O48 86.2(4) . .
O30 Cd7 O48 85.6(3) 14 .
O11 Cd8 N6 83.3(4) . .
O11 Cd8 O57 76.6(4) . .
N6 Cd8 O57 159.8(4) . .
O11 Cd8 O7 149.5(4) . .
N6 Cd8 O7 97.5(4) . .
O57 Cd8 O7 99.2(4) . .
O11 Cd8 O58 135.3(4) . .
N6 Cd8 O58 107.5(4) . .
O57 Cd8 O58 88.0(4) . .
O7 Cd8 O58 73.7(4) . .
O11 Cd8 O8 84.5(4) . .
N6 Cd8 O8 84.5(4) . .
O57 Cd8 O8 92.3(4) . .
O7 Cd8 O8 65.4(4) . .
O58 Cd8 O8 138.6(3) . .
O11 Cd8 Nd3 155.6(3) . .
N6 Cd8 Nd3 121.0(3) . .
O57 Cd8 Nd3 79.2(2) . .
O7 Cd8 Nd3 38.8(3) . .
O58 Cd8 Nd3 40.4(2) . .
O8 Cd8 Nd3 99.1(2) . .
O37 Cd9 O10 144.4(4) . .
O37 Cd9 O38 104.7(4) . .
O10 Cd9 O38 100.8(4) . .
O37 Cd9 O42 112.0(4) . .
O10 Cd9 O42 76.0(3) . .
O38 Cd9 O42 118.0(4) . .
O37 Cd9 O36 54.4(3) . .
O10 Cd9 O36 93.5(3) . .
O38 Cd9 O36 154.6(3) . .
O42 Cd9 O36 85.7(3) . .
O37 Cd9 O9 95.3(4) . .
O10 Cd9 O9 67.3(3) . .
O38 Cd9 O9 76.0(4) . .
O42 Cd9 O9 142.8(3) . .
O36 Cd9 O9 90.7(4) . .
O37 Cd9 O39 88.0(4) . .
O10 Cd9 O39 127.4(4) . .
O38 Cd9 O39 54.5(4) . .
O42 Cd9 O39 78.4(3) . .
O36 Cd9 O39 129.3(3) . .
O9 Cd9 O39 129.3(4) . .
O37 Cd9 C148 97.4(3) . .
O10 Cd9 C148 116.3(3) . .
O38 Cd9 C148 27.6(4) . .
O42 Cd9 C148 98.0(3) . .
O36 Cd9 C148 150.0(4) . .
O9 Cd9 C148 103.2(4) . .
O39 Cd9 C148 26.9(4) . .
O22 Cd10 N11 83.7(4) 14 14
O22 Cd10 O28 76.6(4) 14 .
N11 Cd10 O28 160.1(4) 14 .
O22 Cd10 O2 148.9(4) 14 .
N11 Cd10 O2 96.1(4) 14 .
O28 Cd10 O2 99.4(4) . .
O22 Cd10 O31 135.4(4) 14 .
N11 Cd10 O31 107.8(4) 14 .
O28 Cd10 O31 88.5(4) . .
O2 Cd10 O31 74.4(4) . .
O22 Cd10 O1 82.9(4) 14 .
N11 Cd10 O1 87.2(4) 14 .
O28 Cd10 O1 87.8(4) . .
O2 Cd10 O1 66.0(3) . .
O31 Cd10 O1 139.0(4) . .
O22 Cd10 Nd4 157.0(3) 14 .
N11 Cd10 Nd4 119.3(3) 14 .
O28 Cd10 Nd4 80.5(3) . .
O2 Cd10 Nd4 38.4(2) . .
O31 Cd10 Nd4 40.9(3) . .
O1 Cd10 Nd4 98.3(3) . .
O22 Cd11 O27 144.7(4) 14 .
O22 Cd11 O28 75.2(4) 14 .
O27 Cd11 O28 117.5(4) . .
O22 Cd11 O25 95.9(4) 14 .
O27 Cd11 O25 108.3(4) . .
O28 Cd11 O25 109.9(4) . .
O22 Cd11 O48 94.6(3) 14 14
O27 Cd11 O48 55.4(3) . 14
O28 Cd11 O48 88.7(4) . 14
O25 Cd11 O48 160.4(4) . 14
O22 Cd11 O21 67.1(4) 14 14
O27 Cd11 O21 92.1(4) . 14
O28 Cd11 O21 142.1(4) . 14
O25 Cd11 O21 79.1(4) . 14
O48 Cd11 O21 89.9(4) 14 14
O22 Cd11 O26 127.6(4) 14 .
O27 Cd11 O26 87.7(4) . .
O28 Cd11 O26 77.5(4) . .
O25 Cd11 O26 53.9(4) . .
O48 Cd11 O26 128.5(4) 14 .
O21 Cd11 O26 129.9(4) 14 .
O22 Cd11 C136 121.2(3) 14 .
O27 Cd11 C136 27.5(3) . .
O28 Cd11 C136 103.3(4) . .
O25 Cd11 C136 135.3(3) . .
O48 Cd11 C136 28.0(3) 14 .
O21 Cd11 C136 92.6(4) 14 .
O26 Cd11 C136 108.1(3) . .
O10 Cd12 N5 82.0(4) . .
O10 Cd12 O42 77.1(3) . .
N5 Cd12 O42 158.9(4) . .
O10 Cd12 O14 149.4(4) . .
N5 Cd12 O14 98.4(4) . .
O42 Cd12 O14 98.6(3) . .
O10 Cd12 O41 136.2(4) . .
N5 Cd12 O41 109.6(4) . .
O42 Cd12 O41 87.3(4) . .
O14 Cd12 O41 72.8(3) . .
O10 Cd12 O13 83.0(3) . .
N5 Cd12 O13 88.0(4) . .
O42 Cd12 O13 87.3(4) . .
O14 Cd12 O13 66.5(3) . .
O41 Cd12 O13 137.6(3) . .
O10 Cd12 Nd2 156.3(3) . .
N5 Cd12 Nd2 121.7(3) . .
O42 Cd12 Nd2 79.3(2) . .
O14 Cd12 Nd2 37.9(3) . .
O41 Cd12 Nd2 39.9(2) . .
O13 Cd12 Nd2 97.8(2) . .
O69 Cd13 O23 76.1(4) . .
O69 Cd13 N12 156.9(4) . .
O23 Cd13 N12 81.7(4) . .
O69 Cd13 O19 100.0(3) . .
O23 Cd13 O19 150.1(3) . .
N12 Cd13 O19 96.0(4) . .
O69 Cd13 O50 89.8(3) . 14
O23 Cd13 O50 136.8(3) . 14
N12 Cd13 O50 111.1(4) . 14
O19 Cd13 O50 71.9(3) . 14
O69 Cd13 O20 88.5(3) . .
O23 Cd13 O20 84.8(3) . .
N12 Cd13 O20 83.1(4) . .
O19 Cd13 O20 65.4(3) . .
O50 Cd13 O20 136.2(3) 14 .
O69 Cd13 Nd1 80.3(3) . .
O23 Cd13 Nd1 156.3(2) . .
N12 Cd13 Nd1 122.0(3) . .
O19 Cd13 Nd1 37.8(2) . .
O50 Cd13 Nd1 40.1(2) 14 .
O20 Cd13 Nd1 96.7(2) . .
O64 Cd14 O15 108.9(4) . .
O64 Cd14 N8 168.9(4) . .
O15 Cd14 N8 79.9(4) . .
O64 Cd14 O66 90.1(4) . .
O15 Cd14 O66 94.7(3) . .
N8 Cd14 O66 96.0(4) . .
O64 Cd14 O59 88.3(4) . .
O15 Cd14 O59 157.8(4) . .
N8 Cd14 O59 81.6(4) . .
O66 Cd14 O59 99.2(3) . .
O64 Cd14 O63 84.7(4) . .
O15 Cd14 O63 82.4(3) . .
N8 Cd14 O63 89.9(4) . .
O66 Cd14 O63 172.9(4) . .
O59 Cd14 O63 85.5(3) . .
O23 Cd15 O71 98.2(4) . .
O23 Cd15 O69 75.1(3) . .
O71 Cd15 O69 106.1(4) . .
O23 Cd15 O72 142.1(4) . .
O71 Cd15 O72 109.6(4) . .
O69 Cd15 O72 118.8(4) . .
O23 Cd15 O51 93.7(3) . 14
O71 Cd15 O51 163.5(4) . 14
O69 Cd15 O51 87.9(3) . 14
O72 Cd15 O51 54.8(4) . 14
O23 Cd15 O24 67.4(3) . .
O71 Cd15 O24 83.7(4) . .
O69 Cd15 O24 142.3(3) . .
O72 Cd15 O24 90.0(4) . .
O51 Cd15 O24 90.5(3) 14 .
O23 Cd15 O70 133.8(4) . .
O71 Cd15 O70 53.8(4) . .
O69 Cd15 O70 79.0(4) . .
O72 Cd15 O70 84.0(4) . .
O51 Cd15 O70 123.0(4) 14 .
O24 Cd15 O70 131.2(3) . .
O23 Cd15 C178 119.7(3) . .
O71 Cd15 C178 136.8(3) . .
O69 Cd15 C178 103.1(3) . .
O72 Cd15 C178 27.3(3) . .
O51 Cd15 C178 27.7(3) 14 .
O24 Cd15 C178 92.1(3) . .
O70 Cd15 C178 103.0(3) . .
O60 Cd16 O11 97.0(4) . .
O60 Cd16 O57 94.7(4) . .
O11 Cd16 O57 75.3(3) . .
O60 Cd16 O62 114.5(4) . .
O11 Cd16 O62 142.2(4) . .
O57 Cd16 O62 119.8(4) . .
O60 Cd16 O63 168.2(4) . .
O11 Cd16 O63 94.8(4) . .
O57 Cd16 O63 87.9(4) . .
O62 Cd16 O63 54.8(4) . .
O60 Cd16 O12 87.6(4) . .
O11 Cd16 O12 67.3(3) . .
O57 Cd16 O12 142.5(4) . .
O62 Cd16 O12 92.6(4) . .
O63 Cd16 O12 97.3(4) . .
C8 N1 C9 114.0(14) . .
C8 N1 Nd4 127.4(12) . .
C9 N1 Nd4 118.3(9) . .
C15 N2 C14 116.5(12) . .
C15 N2 Cd6 125.4(9) . .
C14 N2 Cd6 118.1(9) . .
C30 N3 C31 114.8(14) . .
C30 N3 Cd5 125.4(11) . .
C31 N3 Cd5 119.3(10) . .
C37 N4 C36 114.1(14) . .
C37 N4 Nd3 128.5(11) . .
C36 N4 Nd3 116.9(10) . .
C52 N5 C53 118.3(15) . .
C52 N5 Cd12 125.6(12) . .
C53 N5 Cd12 116.0(10) . .
C59 N6 C58 116.3(14) . .
C59 N6 Cd8 126.4(11) . .
C58 N6 Cd8 117.0(10) . .
C74 N7 C75 114.5(9) . .
C74 N7 Nd2 126.0(7) . .
C75 N7 Nd2 118.4(7) . .
C81 N8 C80 114.4(9) . .
C81 N8 Cd14 125.2(7) . .
C80 N8 Cd14 120.1(6) . .
C96 N9 C97 117.3(9) . .
C96 N9 Cd7 123.8(7) . .
C97 N9 Cd7 118.8(7) . .
C103 N10 C102 113.7(9) . .
C103 N10 Nd1 125.4(7) . .
C102 N10 Nd1 119.6(6) . .
C118 N11 C119 118.3(9) . .
C118 N11 Cd10 125.1(7) . 14
C119 N11 Cd10 116.4(7) . 14
C118 N11 H11A 120.9 . .
C119 N11 H11A 120.9 . .
Cd10 N11 H11A 5.7 14 .
C125 N12 C124 119.5(9) . .
C125 N12 Cd13 125.3(7) . .
C124 N12 Cd13 114.7(7) . .
C2 O1 C1 117.4(12) . .
C2 O1 Cd10 113.1(8) . .
C1 O1 Cd10 123.1(9) . .
C7 O2 Cd10 120.1(9) . .
C7 O2 Nd4 134.3(10) . .
Cd10 O2 Nd4 104.0(4) . .
C21 O3 Cd6 124.1(9) . .
C21 O3 Nd3 122.5(9) . .
Cd6 O3 Nd3 113.3(4) . .
C20 O4 C22 116.9(11) . .
C20 O4 Nd3 114.5(8) . .
C22 O4 Nd3 127.6(8) . .
C24 O5 C23 119.9(12) . .
C24 O5 Nd4 114.9(8) . .
C23 O5 Nd4 124.1(10) . .
C29 O6 Cd5 122.3(9) . .
C29 O6 Nd4 123.7(9) . .
Cd5 O6 Nd4 114.0(4) . .
C43 O7 Cd8 120.9(9) . .
C43 O7 Nd3 133.9(9) . .
Cd8 O7 Nd3 104.1(5) . .
C42 O8 C44 115.7(13) . .
C42 O8 Cd8 114.5(9) . .
C44 O8 Cd8 124.3(10) . .
C46 O9 C45 115.0(13) . .
C46 O9 Cd9 114.5(9) . .
C45 O9 Cd9 119.4(9) . .
C51 O10 Cd12 132.2(9) . .
C51 O10 Cd9 121.7(9) . .
Cd12 O10 Cd9 104.5(4) . .
C65 O11 Cd8 129.9(7) . .
C65 O11 Cd16 123.9(7) . .
Cd8 O11 Cd16 104.9(4) . .
C64 O12 C66 117.9(10) . .
C64 O12 Cd16 116.6(6) . .
C66 O12 Cd16 121.7(8) . .
C68 O13 C67 116.3(10) . .
C68 O13 Cd12 115.5(6) . .
C67 O13 Cd12 127.2(8) . .
C73 O14 Cd12 121.8(6) . .
C73 O14 Nd2 128.5(6) . .
Cd12 O14 Nd2 105.7(4) . .
C87 O15 Cd14 120.3(6) . .
C87 O15 Nd1 125.6(6) . .
Cd14 O15 Nd1 114.0(4) . .
C86 O16 C88 116.5(9) . .
C86 O16 Nd1 114.6(6) . .
C88 O16 Nd1 128.4(7) . .
C90 O17 C89 115.3(9) . .
C90 O17 Nd2 113.6(6) . .
C89 O17 Nd2 128.2(7) . .
C95 O18 Cd7 123.2(7) . .
C95 O18 Nd2 122.7(7) . .
Cd7 O18 Nd2 114.0(4) . .
C109 O19 Cd13 122.6(7) . .
C109 O19 Nd1 128.2(7) . .
Cd13 O19 Nd1 105.6(3) . .
C108 O20 C110 117.3(9) . .
C108 O20 Cd13 115.3(6) . .
C110 O20 Cd13 124.2(7) . .
C112 O21 C111 115.0(10) . .
C112 O21 Cd11 117.9(6) . 14
C111 O21 Cd11 118.5(8) . 14
C117 O22 Cd10 131.7(7) . 14
C117 O22 Cd11 122.5(7) . 14
Cd10 O22 Cd11 105.4(4) 14 14
C131 O23 Cd13 132.6(7) . .
C131 O23 Cd15 120.6(6) . .
Cd13 O23 Cd15 105.1(4) . .
C130 O24 C132 118.4(10) . .
C130 O24 Cd15 114.3(7) . .
C132 O24 Cd15 120.0(7) . .
C134 O25 Cd11 97.3(9) . .
C134 O26 Cd11 83.7(9) . .
C136 O27 Cd11 95.1(7) . .
C138 O28 Cd10 122.6(8) . .
C138 O28 Cd11 133.5(8) . .
Cd10 O28 Cd11 102.8(4) . .
C138 O29 Nd4 143.1(8) . .
C140 O30 Cd7 133.2(6) . 14
C140 O31 Cd10 102.9(6) . .
C140 O31 Nd4 144.9(6) . .
Cd10 O31 Nd4 100.8(4) . .
C142 O32 Nd4 139.2(8) . .
C142 O33 Cd5 128.5(7) . .
C144 O34 Nd4 163.1(8) . .
C144 O35 Cd5 112.3(7) . .
C146 O36 Cd5 133.4(7) . .
C146 O36 Cd9 91.4(7) . .
Cd5 O36 Cd9 135.0(4) . .
C146 O37 Cd9 98.8(7) . .
C148 O38 Cd9 94.9(8) . .
C148 O39 Cd9 85.7(7) . .
C152 O40 Cd5 127.8(7) . .
C152 O41 Cd12 104.4(6) . .
C152 O41 Nd2 143.2(7) . .
Cd12 O41 Nd2 102.3(4) . .
C150 O42 Cd12 123.3(6) . .
C150 O42 Cd9 134.1(6) . .
Cd12 O42 Cd9 102.3(4) . .
C150 O43 Nd2 142.6(7) . .
C154 O44 Nd2 162.8(8) . .
C154 O45 Cd7 111.7(8) . .
C156 O46 Nd2 142.3(7) . .
C156 O47 Cd7 128.5(7) . .
C136 O48 Cd7 134.8(7) 14 .
C136 O48 Cd11 89.5(7) 14 14
Cd7 O48 Cd11 135.6(4) . 14
C158 O49 Cd6 132.9(7) . .
C158 O50 Cd13 101.9(7) . 14
C158 O50 Nd1 143.7(7) . 14
Cd13 O50 Nd1 102.3(3) 14 14
C178 O51 Cd6 134.7(7) 14 .
C178 O51 Cd15 90.2(7) 14 14
Cd6 O51 Cd15 135.1(4) . 14
C160 O52 Cd6 130.9(7) . .
C160 O53 Nd3 140.0(7) . .
C162 O54 Cd6 108.6(7) . .
C162 O55 Nd3 166.2(8) . .
C166 O56 Nd3 139.6(7) . .
C166 O57 Cd8 122.3(7) . .
C166 O57 Cd16 133.1(7) . .
Cd8 O57 Cd16 103.2(4) . .
C164 O58 Cd8 105.9(7) . .
C164 O58 Nd3 141.3(7) . .
Cd8 O58 Nd3 101.6(4) . .
C164 O59 Cd14 132.0(7) . .
C168 O60 Cd16 98.3(8) . .
C170 O62 Cd16 96.0(7) . .
C170 O63 Cd16 91.1(8) . .
C170 O63 Cd14 133.4(8) . .
Cd16 O63 Cd14 135.5(5) . .
C172 O64 Cd14 109.6(7) . .
C172 O65 Nd1 166.7(8) . .
C174 O66 Cd14 132.2(7) . .
C174 O67 Nd1 141.3(7) . .
C176 O68 Nd1 143.9(7) . .
C176 O69 Cd13 121.4(6) . .
C176 O69 Cd15 133.9(6) . .
Cd13 O69 Cd15 103.7(4) . .
C180 O70 Cd15 85.3(8) . .
C180 O71 Cd15 97.2(7) . .
C178 O72 Cd15 95.2(6) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 124.1(15) . .
O1 C2 C7 114.1(13) . .
C3 C2 C7 121.8(15) . .
C2 C3 C4 120.4(16) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C3 C4 C5 121.4(15) . .
C3 C4 H4A 119.3 . .
C5 C4 H4A 119.3 . .
C6 C5 C4 115.3(16) . .
C6 C5 H5A 122.4 . .
C4 C5 H5A 122.4 . .
C7 C6 C5 125.2(15) . .
C7 C6 C8 121.8(14) . .
C5 C6 C8 112.9(15) . .
O2 C7 C6 125.0(14) . .
O2 C7 C2 119.2(14) . .
C6 C7 C2 115.8(14) . .
N1 C8 C6 127.3(16) . .
N1 C8 H8A 116.3 . .
C6 C8 H8A 116.3 . .
N1 C9 C10 107.4(13) . .
N1 C9 H9A 110.2 . .
C10 C9 H9A 110.2 . .
N1 C9 H9B 110.2 . .
C10 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
C9 C10 C11 112.5(13) . .
C9 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
C9 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
C10 C11 C12 109.2(13) . .
C10 C11 H11B 109.8 . .
C12 C11 H11B 109.8 . .
C10 C11 H11C 109.8 . .
C12 C11 H11C 109.8 . .
H11B C11 H11C 108.3 . .
C13 C12 C11 111.8(13) . .
C13 C12 H12A 109.3 . .
C11 C12 H12A 109.3 . .
C13 C12 H12B 109.3 . .
C11 C12 H12B 109.3 . .
H12A C12 H12B 107.9 . .
C14 C13 C12 111.5(13) . .
C14 C13 H13A 109.3 . .
C12 C13 H13A 109.3 . .
C14 C13 H13B 109.3 . .
C12 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
N2 C14 C13 109.0(12) . .
N2 C14 H14A 109.9 . .
C13 C14 H14A 109.9 . .
N2 C14 H14B 109.9 . .
C13 C14 H14B 109.9 . .
H14A C14 H14B 108.3 . .
N2 C15 C16 127.5(14) . .
N2 C15 H15A 116.3 . .
C16 C15 H15A 116.3 . .
C21 C16 C17 119.6(14) . .
C21 C16 C15 125.0(14) . .
C17 C16 C15 115.4(13) . .
C18 C17 C16 121.1(15) . .
C18 C17 H17A 119.4 . .
C16 C17 H17A 119.4 . .
C17 C18 C19 119.6(16) . .
C17 C18 H18A 120.2 . .
C19 C18 H18A 120.2 . .
C20 C19 C18 118.9(15) . .
C20 C19 H19A 120.5 . .
C18 C19 H19A 120.5 . .
C19 C20 C21 123.6(14) . .
C19 C20 O4 124.2(14) . .
C21 C20 O4 112.2(13) . .
O3 C21 C20 118.3(13) . .
O3 C21 C16 124.5(14) . .
C20 C21 C16 117.1(14) . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 H23A 109.5 . .
O5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 O5 127.1(15) . .
C25 C24 C29 118.6(17) . .
O5 C24 C29 114.3(14) . .
C26 C25 C24 123.2(17) . .
C26 C25 H25A 118.4 . .
C24 C25 H25A 118.4 . .
C25 C26 C27 118.9(17) . .
C25 C26 H26A 120.5 . .
C27 C26 H26A 120.5 . .
C26 C27 C28 119.8(17) . .
C26 C27 H27A 107.4 . .
C28 C27 H27A 107.4 . .
C26 C27 H27B 107.4 . .
C28 C27 H27B 107.4 . .
H27A C27 H27B 106.9 . .
C29 C28 C27 119.8(15) . .
C29 C28 C30 125.9(14) . .
C27 C28 C30 114.1(15) . .
C28 C29 O6 125.3(14) . .
C28 C29 C24 119.5(15) . .
O6 C29 C24 115.2(15) . .
N3 C30 C28 125.4(15) . .
N3 C30 H30A 117.3 . .
C28 C30 H30A 117.3 . .
N3 C31 C32 109.2(13) . .
N3 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
N3 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
C31 C32 C33 109.7(14) . .
C31 C32 H32A 109.7 . .
C33 C32 H32A 109.7 . .
C31 C32 H32B 109.7 . .
C33 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
C34 C33 C32 111.9(15) . .
C34 C33 H33A 109.2 . .
C32 C33 H33A 109.2 . .
C34 C33 H33B 109.2 . .
C32 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C33 C34 C35 109.0(15) . .
C33 C34 H34A 109.9 . .
C35 C34 H34A 109.9 . .
C33 C34 H34B 109.9 . .
C35 C34 H34B 109.9 . .
H34A C34 H34B 108.3 . .
C36 C35 C34 112.9(14) . .
C36 C35 H35A 109.0 . .
C34 C35 H35A 109.0 . .
C36 C35 H35B 109.0 . .
C34 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C35 C36 N4 108.1(13) . .
C35 C36 H36A 110.1 . .
N4 C36 H36A 110.1 . .
C35 C36 H36B 110.1 . .
N4 C36 H36B 110.1 . .
H36A C36 H36B 108.4 . .
N4 C37 C38 128.6(16) . .
N4 C37 H37A 115.7 . .
C38 C37 H37A 115.7 . .
C39 C38 C43 120.8(15) . .
C39 C38 C37 118.6(16) . .
C43 C38 C37 120.6(15) . .
C38 C39 C40 124.9(19) . .
C38 C39 H39A 106.1 . .
C40 C39 H39A 106.1 . .
C38 C39 H39B 106.1 . .
C40 C39 H39B 106.1 . .
H39A C39 H39B 106.3 . .
C39 C40 C41 114(2) . .
C39 C40 H40A 122.8 . .
C41 C40 H40A 122.8 . .
C42 C41 C40 123.5(19) . .
C42 C41 H41A 118.2 . .
C40 C41 H41A 118.2 . .
C41 C42 O8 126.3(17) . .
C41 C42 C43 122.9(17) . .
O8 C42 C43 110.7(15) . .
O7 C43 C42 121.8(14) . .
O7 C43 C38 124.8(14) . .
C42 C43 C38 113.4(15) . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O9 C45 H45A 109.5 . .
O9 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O9 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 O9 124.1(16) . .
C47 C46 C51 122.1(18) . .
O9 C46 C51 113.8(14) . .
C48 C47 C46 119(2) . .
C48 C47 H47A 120.5 . .
C46 C47 H47A 120.5 . .
C49 C48 C47 122(2) . .
C49 C48 H48B 118.8 . .
C47 C48 H48B 118.8 . .
C48 C49 C50 121(2) . .
C48 C49 H49A 119.3 . .
C50 C49 H49A 119.3 . .
C51 C50 C49 117.5(17) . .
C51 C50 C52 124.3(16) . .
C49 C50 C52 118.1(18) . .
O10 C51 C46 119.1(15) . .
O10 C51 C50 123.1(14) . .
C46 C51 C50 117.7(16) . .
N5 C52 C50 131.8(17) . .
N5 C52 H52A 114.1 . .
C50 C52 H52A 114.1 . .
N5 C53 C54 109.0(15) . .
N5 C53 H53A 109.9 . .
C54 C53 H53A 109.9 . .
N5 C53 H53B 109.9 . .
C54 C53 H53B 109.9 . .
H53A C53 H53B 108.3 . .
C53 C54 C55 115.3(18) . .
C53 C54 H54A 108.5 . .
C55 C54 H54A 108.5 . .
C53 C54 H54B 108.5 . .
C55 C54 H54B 108.5 . .
H54A C54 H54B 107.5 . .
C56 C55 C54 119(2) . .
C56 C55 H55A 107.5 . .
C54 C55 H55A 107.5 . .
C56 C55 H55B 107.5 . .
C54 C55 H55B 107.5 . .
H55A C55 H55B 107.0 . .
C55 C56 C57 114(2) . .
C55 C56 H56A 108.8 . .
C57 C56 H56A 108.8 . .
C55 C56 H56B 108.8 . .
C57 C56 H56B 108.8 . .
H56A C56 H56B 107.7 . .
C58 C57 C56 111.0(18) . .
C58 C57 H57A 109.4 . .
C56 C57 H57A 109.4 . .
C58 C57 H57B 109.4 . .
C56 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
N6 C58 C57 110.0(15) . .
N6 C58 H58A 109.7 . .
C57 C58 H58A 109.7 . .
N6 C58 H58B 109.7 . .
C57 C58 H58B 109.7 . .
H58A C58 H58B 108.2 . .
N6 C59 C60 128.4(14) . .
N6 C59 H59A 115.8 . .
C60 C59 H59A 115.8 . .
C65 C60 C59 127.0(13) . .
C65 C60 C61 117.4(14) . .
C59 C60 C61 115.6(13) . .
C62 C61 C60 120.2(17) . .
C62 C61 H61A 119.9 . .
C60 C61 H61A 119.9 . .
C63 C62 C61 122.8(18) . .
C63 C62 H62A 118.6 . .
C61 C62 H62A 118.6 . .
C62 C63 C64 118.7(16) . .
C62 C63 H63A 120.7 . .
C64 C63 H63A 120.7 . .
C63 C64 O12 123.6(14) . .
C63 C64 C65 122.2(16) . .
O12 C64 C65 113.9(13) . .
O11 C65 C60 124.1(12) . .
O11 C65 C64 117.4(14) . .
C60 C65 C64 118.5(14) . .
O12 C66 H66A 109.5 . .
O12 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O12 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O13 C67 H67A 109.5 . .
O13 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
O13 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C69 C68 O13 124.6(13) . .
C69 C68 C73 122.7(14) . .
O13 C68 C73 112.6(13) . .
C68 C69 C70 121.9(16) . .
C68 C69 H69A 106.8 . .
C70 C69 H69A 106.8 . .
C68 C69 H69B 106.8 . .
C70 C69 H69B 106.8 . .
H69A C69 H69B 106.7 . .
C69 C70 C71 114.7(18) . .
C69 C70 H70A 122.6 . .
C71 C70 H70A 122.6 . .
C72 C71 C70 124.3(18) . .
C72 C71 H71A 117.8 . .
C70 C71 H71A 117.8 . .
C71 C72 C73 120.7(15) . .
C71 C72 C74 117.3(15) . .
C73 C72 C74 122.0(15) . .
O14 C73 C72 124.0(13) . .
O14 C73 C68 120.5(12) . .
C72 C73 C68 115.4(14) . .
N7 C74 C72 126.3(13) . .
N7 C74 H74A 116.9 . .
C72 C74 H74A 116.9 . .
N7 C75 C76 108.9(10) . .
N7 C75 H75A 109.9 . .
C76 C75 H75A 109.9 . .
N7 C75 H75B 109.9 . .
C76 C75 H75B 109.9 . .
H75A C75 H75B 108.3 . .
C77 C76 C75 113.1(12) . .
C77 C76 H76A 109.0 . .
C75 C76 H76A 109.0 . .
C77 C76 H76B 109.0 . .
C75 C76 H76B 109.0 . .
H76A C76 H76B 107.8 . .
C78 C77 C76 113.1(12) . .
C78 C77 H77A 109.0 . .
C76 C77 H77A 109.0 . .
C78 C77 H77B 109.0 . .
C76 C77 H77B 109.0 . .
H77A C77 H77B 107.8 . .
C77 C78 C79 116.2(13) . .
C77 C78 H78A 108.2 . .
C79 C78 H78A 108.2 . .
C77 C78 H78B 108.2 . .
C79 C78 H78B 108.2 . .
H78A C78 H78B 107.4 . .
C80 C79 C78 113.2(12) . .
C80 C79 H79A 108.9 . .
C78 C79 H79A 108.9 . .
C80 C79 H79B 108.9 . .
C78 C79 H79B 108.9 . .
H79A C79 H79B 107.8 . .
C79 C80 N8 111.0(11) . .
C79 C80 H80A 109.4 . .
N8 C80 H80A 109.4 . .
C79 C80 H80B 109.4 . .
N8 C80 H80B 109.4 . .
H80A C80 H80B 108.0 . .
N8 C81 C82 126.4(14) . .
N8 C81 H81A 116.8 . .
C82 C81 H81A 116.8 . .
C83 C82 C87 117.5(14) . .
C83 C82 C81 117.3(14) . .
C87 C82 C81 125.2(13) . .
C84 C83 C82 121.9(16) . .
C84 C83 H83A 119.1 . .
C82 C83 H83A 119.1 . .
C85 C84 C83 119.5(15) . .
C85 C84 H84A 120.3 . .
C83 C84 H84A 120.3 . .
C84 C85 C86 122.7(14) . .
C84 C85 H85A 118.7 . .
C86 C85 H85A 118.7 . .
O16 C86 C85 127.2(12) . .
O16 C86 C87 115.3(12) . .
C85 C86 C87 117.4(14) . .
O15 C87 C86 113.7(13) . .
O15 C87 C82 125.4(12) . .
C86 C87 C82 120.7(13) . .
O16 C88 H88A 109.5 . .
O16 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
O16 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O17 C89 H89A 109.5 . .
O17 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
O17 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C91 C90 O17 126.5(14) . .
C91 C90 C95 122.2(15) . .
O17 C90 C95 111.3(12) . .
C90 C91 C92 120.0(16) . .
C90 C91 H91A 120.0 . .
C92 C91 H91A 120.0 . .
C93 C92 C91 119.2(17) . .
C93 C92 H92A 120.4 . .
C91 C92 H92A 120.4 . .
C92 C93 C94 122.5(16) . .
C92 C93 H93A 118.8 . .
C94 C93 H93A 118.8 . .
C95 C94 C93 119.9(15) . .
C95 C94 C96 122.4(13) . .
C93 C94 C96 117.6(14) . .
O18 C95 C94 125.9(13) . .
O18 C95 C90 117.8(12) . .
C94 C95 C90 116.0(14) . .
N9 C96 C94 129.6(12) . .
N9 C96 H96A 115.2 . .
C94 C96 H96A 115.2 . .
N9 C97 C98 112.5(10) . .
N9 C97 H97A 109.1 . .
C98 C97 H97A 109.1 . .
N9 C97 H97B 109.1 . .
C98 C97 H97B 109.1 . .
H97A C97 H97B 107.8 . .
C97 C98 C99 111.6(12) . .
C97 C98 H98A 109.3 . .
C99 C98 H98A 109.3 . .
C97 C98 H98B 109.3 . .
C99 C98 H98B 109.3 . .
H98A C98 H98B 108.0 . .
C98 C99 C100 114.2(12) . .
C98 C99 H99A 108.7 . .
C100 C99 H99A 108.7 . .
C98 C99 H99B 108.7 . .
C100 C99 H99B 108.7 . .
H99A C99 H99B 107.6 . .
C101 C100 C99 111.9(12) . .
C101 C100 H10C 109.2 . .
C99 C100 H10C 109.2 . .
C101 C100 H10D 109.2 . .
C99 C100 H10D 109.2 . .
H10C C100 H10D 107.9 . .
C102 C101 C100 111.4(12) . .
C102 C101 H10E 109.4 . .
C100 C101 H10E 109.4 . .
C102 C101 H10F 109.4 . .
C100 C101 H10F 109.4 . .
H10E C101 H10F 108.0 . .
N10 C102 C101 109.5(11) . .
N10 C102 H10G 109.8 . .
C101 C102 H10G 109.8 . .
N10 C102 H10H 109.8 . .
C101 C102 H10H 109.8 . .
H10G C102 H10H 108.2 . .
N10 C103 C104 125.4(13) . .
N10 C103 H10I 117.3 . .
C104 C103 H10I 117.3 . .
C109 C104 C105 120.6(13) . .
C109 C104 C103 125.9(13) . .
C105 C104 C103 113.5(13) . .
C106 C105 C104 118.6(14) . .
C106 C105 H10J 120.7 . .
C104 C105 H10J 120.7 . .
C105 C106 C107 122.1(14) . .
C105 C106 H10K 118.9 . .
C107 C106 H10K 118.9 . .
C108 C107 C106 118.1(15) . .
C108 C107 H10L 121.0 . .
C106 C107 H10L 121.0 . .
O20 C108 C107 123.2(13) . .
O20 C108 C109 114.6(11) . .
C107 C108 C109 122.2(14) . .
O19 C109 C104 123.4(12) . .
O19 C109 C108 118.3(12) . .
C104 C109 C108 118.3(12) . .
O20 C110 H11D 109.5 . .
O20 C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
O20 C110 H11F 109.5 . .
H11D C110 H11F 109.5 . .
H11E C110 H11F 109.5 . .
O21 C111 H11G 109.5 . .
O21 C111 H11H 109.5 . .
H11G C111 H11H 109.5 . .
O21 C111 H11I 109.5 . .
H11G C111 H11I 109.5 . .
H11H C111 H11I 109.5 . .
C113 C112 O21 122.7(13) . .
C113 C112 C117 127.0(14) . .
O21 C112 C117 110.2(12) . .
C112 C113 C114 117.2(15) . .
C112 C113 H11J 121.4 . .
C114 C113 H11J 121.4 . .
C115 C114 C113 117.2(15) . .
C115 C114 H11K 121.4 . .
C113 C114 H11K 121.4 . .
C114 C115 C116 125.6(15) . .
C114 C115 H11L 117.2 . .
C116 C115 H11L 117.2 . .
C115 C116 C117 116.6(14) . .
C115 C116 C118 117.0(14) . .
C117 C116 C118 126.1(14) . .
O22 C117 C112 120.9(12) . .
O22 C117 C116 122.6(13) . .
C112 C117 C116 116.4(13) . .
N11 C118 C116 130.2(13) . .
N11 C118 H11M 114.9 . .
C116 C118 H11M 114.9 . .
N11 C119 C120 109.0(11) . .
N11 C119 H11N 109.9 . .
C120 C119 H11N 109.9 . .
N11 C119 H11O 109.9 . .
C120 C119 H11O 109.9 . .
H11N C119 H11O 108.3 . .
C119 C120 C121 113.0(14) . .
C119 C120 H12C 109.0 . .
C121 C120 H12C 109.0 . .
C119 C120 H12D 109.0 . .
C121 C120 H12D 109.0 . .
H12C C120 H12D 107.8 . .
C122 C121 C120 114.2(15) . .
C122 C121 H12E 108.7 . .
C120 C121 H12E 108.7 . .
C122 C121 H12F 108.7 . .
C120 C121 H12F 108.7 . .
H12E C121 H12F 107.6 . .
C121 C122 C123 112.4(14) . .
C121 C122 H12G 109.1 . .
C123 C122 H12G 109.1 . .
C121 C122 H12H 109.1 . .
C123 C122 H12H 109.1 . .
H12G C122 H12H 107.8 . .
C122 C123 C124 113.2(14) . .
C122 C123 H12I 108.9 . .
C124 C123 H12I 108.9 . .
C122 C123 H12J 108.9 . .
C124 C123 H12J 108.9 . .
H12I C123 H12J 107.7 . .
N12 C124 C123 109.4(11) . .
N12 C124 H12K 109.8 . .
C123 C124 H12K 109.8 . .
N12 C124 H12L 109.8 . .
C123 C124 H12L 109.8 . .
H12K C124 H12L 108.2 . .
N12 C125 C126 132.1(13) . .
N12 C125 H12M 114.0 . .
C126 C125 H12M 114.0 . .
C127 C126 C131 119.7(15) . .
C127 C126 C125 116.6(14) . .
C131 C126 C125 123.6(14) . .
C126 C127 C128 123.3(17) . .
C126 C127 H12N 118.3 . .
C128 C127 H12N 118.3 . .
C129 C128 C127 118.0(17) . .
C129 C128 H12O 121.0 . .
C127 C128 H12O 121.0 . .
C130 C129 C128 117.9(17) . .
C130 C129 H12P 107.8 . .
C128 C129 H12P 107.8 . .
C130 C129 H12Q 107.8 . .
C128 C129 H12Q 107.8 . .
H12P C129 H12Q 107.2 . .
C129 C130 C131 124.7(16) . .
C129 C130 O24 121.4(15) . .
C131 C130 O24 113.9(14) . .
O23 C131 C126 123.6(13) . .
O23 C131 C130 120.2(13) . .
C126 C131 C130 116.1(14) . .
O24 C132 H13C 109.5 . .
O24 C132 H13D 109.5 . .
H13C C132 H13D 109.5 . .
O24 C132 H13E 109.5 . .
H13C C132 H13E 109.5 . .
H13D C132 H13E 109.5 . .
C134 C133 H13F 109.5 . .
C134 C133 H13G 109.5 . .
H13F C133 H13G 109.5 . .
C134 C133 H13H 109.5 . .
H13F C133 H13H 109.5 . .
H13G C133 H13H 109.5 . .
O25 C134 O26 124.8(16) . .
O25 C134 C133 122.4(18) . .
O26 C134 C133 112.8(17) . .
C136 C135 H13I 109.5 . .
C136 C135 H13J 109.5 . .
H13I C135 H13J 109.5 . .
C136 C135 H13K 109.5 . .
H13I C135 H13K 109.5 . .
H13J C135 H13K 109.5 . .
O27 C136 O48 119.6(12) . 14
O27 C136 C135 119.7(13) . .
O48 C136 C135 120.7(14) 14 .
O27 C136 Cd11 57.4(6) . .
O48 C136 Cd11 62.5(6) 14 .
C135 C136 Cd11 172.9(13) . .
C138 C137 H13M 109.5 . .
C138 C137 H13N 109.5 . .
H13M C137 H13N 109.5 . .
C138 C137 H13O 109.5 . .
H13M C137 H13O 109.5 . .
H13N C137 H13O 109.5 . .
O28 C138 O29 124.4(14) . .
O28 C138 C137 117.3(14) . .
O29 C138 C137 118.3(14) . .
C140 C139 H13P 109.5 . .
C140 C139 H13Q 109.5 . .
H13P C139 H13Q 109.5 . .
C140 C139 H13R 109.5 . .
H13P C139 H13R 109.5 . .
H13Q C139 H13R 109.5 . .
O30 C140 O31 121.8(11) . .
O30 C140 C139 119.5(12) . .
O31 C140 C139 118.7(12) . .
C142 C141 H14C 109.5 . .
C142 C141 H14D 109.5 . .
H14C C141 H14D 109.5 . .
C142 C141 H14E 109.5 . .
H14C C141 H14E 109.5 . .
H14D C141 H14E 109.5 . .
O33 C142 O32 128.2(13) . .
O33 C142 C141 118.0(13) . .
O32 C142 C141 113.7(14) . .
C144 C143 H14F 109.5 . .
C144 C143 H14G 109.5 . .
H14F C143 H14G 109.5 . .
C144 C143 H14H 109.5 . .
H14F C143 H14H 109.5 . .
H14G C143 H14H 109.5 . .
O34 C144 O35 122.2(12) . .
O34 C144 C143 117.7(14) . .
O35 C144 C143 120.1(14) . .
C146 C145 H14I 109.5 . .
C146 C145 H14J 109.5 . .
H14I C145 H14J 109.5 . .
C146 C145 H14K 109.5 . .
H14I C145 H14K 109.5 . .
H14J C145 H14K 109.5 . .
O36 C146 O37 115.0(12) . .
O36 C146 C145 124.2(13) . .
O37 C146 C145 120.8(13) . .
C148 C147 H14L 109.5 . .
C148 C147 H14M 109.5 . .
H14L C147 H14M 109.5 . .
C148 C147 H14N 109.5 . .
H14L C147 H14N 109.5 . .
H14M C147 H14N 109.5 . .
O39 C148 O38 124.9(13) . .
O39 C148 C147 118.1(14) . .
O38 C148 C147 117.0(15) . .
O39 C148 Cd9 67.4(7) . .
O38 C148 Cd9 57.5(6) . .
C147 C148 Cd9 174.4(13) . .
C150 C149 H14O 109.5 . .
C150 C149 H14P 109.5 . .
H14O C149 H14P 109.5 . .
C150 C149 H14Q 109.5 . .
H14O C149 H14Q 109.5 . .
H14P C149 H14Q 109.5 . .
O42 C150 O43 125.0(12) . .
O42 C150 C149 119.0(11) . .
O43 C150 C149 115.9(12) . .
C152 C151 H15B 109.5 . .
C152 C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
C152 C151 H15D 109.5 . .
H15B C151 H15D 109.5 . .
H15C C151 H15D 109.5 . .
O40 C152 O41 115.5(11) . .
O40 C152 C151 125.5(13) . .
O41 C152 C151 118.9(12) . .
C154 C153 H15E 109.5 . .
C154 C153 H15F 109.5 . .
H15E C153 H15F 109.5 . .
C154 C153 H15G 109.5 . .
H15E C153 H15G 109.5 . .
H15F C153 H15G 109.5 . .
O44 C154 O45 125.1(14) . .
O44 C154 C153 117.7(15) . .
O45 C154 C153 117.1(15) . .
C156 C155 H15H 109.5 . .
C156 C155 H15I 109.5 . .
H15H C155 H15I 109.5 . .
C156 C155 H15J 109.5 . .
H15H C155 H15J 109.5 . .
H15I C155 H15J 109.5 . .
O46 C156 O47 128.5(12) . .
O46 C156 C155 114.9(13) . .
O47 C156 C155 116.6(12) . .
O50 C158 O49 121.2(12) . .
O50 C158 C157 116.7(13) . .
O49 C158 C157 122.0(12) . .
C160 C159 H15N 109.5 . .
C160 C159 H15O 109.5 . .
H15N C159 H15O 109.5 . .
C160 C159 H15P 109.5 . .
H15N C159 H15P 109.5 . .
H15O C159 H15P 109.5 . .
O53 C160 O52 127.1(12) . .
O53 C160 C159 114.6(13) . .
O52 C160 C159 118.3(13) . .
C162 C161 H16A 109.5 . .
C162 C161 H16B 109.5 . .
H16A C161 H16B 109.5 . .
C162 C161 H16C 109.5 . .
H16A C161 H16C 109.5 . .
H16B C161 H16C 109.5 . .
O55 C162 O54 124.9(12) . .
O55 C162 C161 121.5(13) . .
O54 C162 C161 113.6(13) . .
C164 C163 H16D 109.5 . .
C164 C163 H16E 109.5 . .
H16D C163 H16E 109.5 . .
C164 C163 H16F 109.5 . .
H16D C163 H16F 109.5 . .
H16E C163 H16F 109.5 . .
O59 C164 O58 117.4(12) . .
O59 C164 C163 121.7(13) . .
O58 C164 C163 120.7(12) . .
C166 C165 H16G 109.5 . .
C166 C165 H16H 109.5 . .
H16G C165 H16H 109.5 . .
C166 C165 H16I 109.5 . .
H16G C165 H16I 109.5 . .
H16H C165 H16I 109.5 . .
O56 C166 O57 122.4(13) . .
O56 C166 C165 119.1(12) . .
O57 C166 C165 118.5(13) . .
C168 C167 H16J 109.5 . .
C168 C167 H16K 109.5 . .
H16J C167 H16K 109.5 . .
C168 C167 H16L 109.5 . .
H16J C167 H16L 109.5 . .
H16K C167 H16L 109.5 . .
O61 C168 O60 126.0(15) . .
O61 C168 C167 120.6(18) . .
O60 C168 C167 113.4(17) . .
C170 C169 H16M 109.5 . .
C170 C169 H16N 109.5 . .
H16M C169 H16N 109.5 . .
C170 C169 H16O 109.5 . .
H16M C169 H16O 109.5 . .
H16N C169 H16O 109.5 . .
O63 C170 O62 117.4(13) . .
O63 C170 C169 122.4(13) . .
O62 C170 C169 120.2(13) . .
C172 C171 H17B 109.5 . .
C172 C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
C172 C171 H17D 109.5 . .
H17B C171 H17D 109.5 . .
H17C C171 H17D 109.5 . .
O65 C172 O64 126.1(12) . .
O65 C172 C171 116.6(14) . .
O64 C172 C171 117.3(14) . .
C174 C173 H17E 109.5 . .
C174 C173 H17F 109.5 . .
H17E C173 H17F 109.5 . .
C174 C173 H17G 109.5 . .
H17E C173 H17G 109.5 . .
H17F C173 H17G 109.5 . .
O66 C174 O67 125.4(12) . .
O66 C174 C173 120.6(12) . .
O67 C174 C173 113.9(13) . .
C176 C175 H17H 109.5 . .
C176 C175 H17I 109.5 . .
H17H C175 H17I 109.5 . .
C176 C175 H17J 109.5 . .
H17H C175 H17J 109.5 . .
H17I C175 H17J 109.5 . .
O68 C176 O69 124.0(11) . .
O68 C176 C175 120.2(13) . .
O69 C176 C175 115.8(12) . .
C178 C177 H17K 109.5 . .
C178 C177 H17L 109.5 . .
H17K C177 H17L 109.5 . .
C178 C177 H17M 109.5 . .
H17K C177 H17M 109.5 . .
H17L C177 H17M 109.5 . .
O72 C178 O51 119.3(11) . 14
O72 C178 C177 119.6(12) . .
O51 C178 C177 121.1(12) 14 .
O72 C178 Cd15 57.5(6) . .
O51 C178 Cd15 62.2(6) 14 .
C177 C178 Cd15 172.2(12) . .
C180 C179 H17O 109.5 . .
C180 C179 H17P 109.5 . .
H17O C179 H17P 109.5 . .
C180 C179 H17Q 109.5 . .
H17O C179 H17Q 109.5 . .
H17P C179 H17Q 109.5 . .
O70 C180 O71 123.2(14) . .
O70 C180 C179 119.5(15) . .
O71 C180 C179 117.2(14) . .
C183 O73 H73 109.5 . .
C181 O74 H74 109.5 . .
C185 O75 H75 109.5 . .
C187 O76 H76 109.5 . .
C189 O77 H77 109.5 . .
C182 O78 H78 109.5 . .
C186 O79 H79 109.5 . .
C184 O80 H80 109.5 . .
C190 O81 H81 109.5 . .
C195 O83 H83 109.5 . .
C192 O84 H84 109.5 . .
C193 O85 H85 109.5 . .
C191 O86 H86 109.5 . .
C194 O90 H90 109.5 . .
C198 O92 H92 109.5 . .
C197 O94 H94 109.5 . .
C199 O96 H96 109.5 . .
C204 O97 H97 109.5 . .
C196 O98 H98 109.5 . .
C200 O100 H100 109.5 . .
C202 O102 H102 109.5 . .
O74 C181 H18B 109.5 . .
O74 C181 H18C 109.5 . .
H18B C181 H18C 109.5 . .
O74 C181 H18D 109.5 . .
H18B C181 H18D 109.5 . .
H18C C181 H18D 109.5 . .
O78 C182 H18E 109.5 . .
O78 C182 H18F 109.5 . .
H18E C182 H18F 109.5 . .
O78 C182 H18G 109.5 . .
H18E C182 H18G 109.5 . .
H18F C182 H18G 109.5 . .
O73 C183 H18H 109.5 . .
O73 C183 H18I 109.5 . .
H18H C183 H18I 109.5 . .
O73 C183 H18J 109.5 . .
H18H C183 H18J 109.5 . .
H18I C183 H18J 109.5 . .
O80 C184 H18K 109.5 . .
O80 C184 H18L 109.5 . .
H18K C184 H18L 109.5 . .
O80 C184 H18M 109.5 . .
H18K C184 H18M 109.5 . .
H18L C184 H18M 109.5 . .
O75 C185 H18N 109.5 . .
O75 C185 H18O 109.5 . .
H18N C185 H18O 109.5 . .
O75 C185 H18P 109.5 . .
H18N C185 H18P 109.5 . .
H18O C185 H18P 109.5 . .
O79 C186 H18Q 109.5 . .
O79 C186 H18R 109.5 . .
H18Q C186 H18R 109.5 . .
O79 C186 H18S 109.5 . .
H18Q C186 H18S 109.5 . .
H18R C186 H18S 109.5 . .
O76 C187 H18T 109.5 . .
O76 C187 H18U 109.5 . .
H18T C187 H18U 109.5 . .
O76 C187 H18V 109.5 . .
H18T C187 H18V 109.5 . .
H18U C187 H18V 109.5 . .
O77 C189 H18W 109.5 . .
O77 C189 H18X 109.5 . .
H18W C189 H18X 109.5 . .
O77 C189 H18Y 109.5 . .
H18W C189 H18Y 109.5 . .
H18X C189 H18Y 109.5 . .
O81 C190 H19B 109.5 . .
O81 C190 H19C 109.5 . .
H19B C190 H19C 109.5 . .
O81 C190 H19D 109.5 . .
H19B C190 H19D 109.5 . .
H19C C190 H19D 109.5 . .
O86 C191 H19E 109.5 . .
O86 C191 H19F 109.5 . .
H19E C191 H19F 109.5 . .
O86 C191 H19G 109.5 . .
H19E C191 H19G 109.5 . .
H19F C191 H19G 109.5 . .
O84 C192 H19H 109.5 . .
O84 C192 H19I 109.5 . .
H19H C192 H19I 109.5 . .
O84 C192 H19J 109.5 . .
H19H C192 H19J 109.5 . .
H19I C192 H19J 109.5 . .
O85 C193 H19K 109.5 . .
O85 C193 H19L 109.5 . .
H19K C193 H19L 109.5 . .
O85 C193 H19M 109.5 . .
H19K C193 H19M 109.5 . .
H19L C193 H19M 109.5 . .
O90 C194 H19N 109.5 . .
O90 C194 H19O 109.5 . .
H19N C194 H19O 109.5 . .
O90 C194 H19P 109.5 . .
H19N C194 H19P 109.5 . .
H19O C194 H19P 109.5 . .
O83 C195 H19Q 109.5 . .
O83 C195 H19R 109.5 . .
H19Q C195 H19R 109.5 . .
O83 C195 H19S 109.5 . .
H19Q C195 H19S 109.5 . .
H19R C195 H19S 109.5 . .
O98 C196 H19T 109.5 . .
O98 C196 H19U 109.5 . .
H19T C196 H19U 109.5 . .
O98 C196 H19V 109.5 . .
H19T C196 H19V 109.5 . .
H19U C196 H19V 109.5 . .
O94 C197 H19W 109.5 . .
O94 C197 H19X 109.5 . .
H19W C197 H19X 109.5 . .
O94 C197 H19Y 109.5 . .
H19W C197 H19Y 109.5 . .
H19X C197 H19Y 109.5 . .
O92 C198 H19Z 109.5 . .
O92 C198 H999 109.5 . .
H19Z C198 H999 109.5 . .
O92 C198 H998 109.5 . .
H19Z C198 H998 109.5 . .
H999 C198 H998 109.5 . .
O96 C199 H997 109.5 . .
O96 C199 H996 109.5 . .
H997 C199 H996 109.5 . .
O96 C199 H995 109.5 . .
H997 C199 H995 109.5 . .
H996 C199 H995 109.5 . .
O100 C200 H20A 109.5 . .
O100 C200 H20B 109.5 . .
H20A C200 H20B 109.5 . .
O100 C200 H20C 109.5 . .
H20A C200 H20C 109.5 . .
H20B C200 H20C 109.5 . .
O102 C202 H20G 109.5 . .
O102 C202 H20H 109.5 . .
H20G C202 H20H 109.5 . .
O102 C202 H20I 109.5 . .
H20G C202 H20I 109.5 . .
H20H C202 H20I 109.5 . .
O97 C204 H20J 109.5 . .
O97 C204 H20K 109.5 . .
H20J C204 H20K 109.5 . .
O97 C204 H20L 109.5 . .
H20J C204 H20L 109.5 . .
H20K C204 H20L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O67 2.345(9) .
Nd1 O15 2.364(11) .
Nd1 O65 2.381(9) .
Nd1 O19 2.402(9) .
Nd1 O68 2.422(9) .
Nd1 O50 2.492(10) 14
Nd1 N10 2.614(11) .
Nd1 O16 2.660(9) .
Nd1 Cd13 3.7759(16) .
Nd2 O46 2.343(10) .
Nd2 O18 2.389(9) .
Nd2 O14 2.396(10) .
Nd2 O44 2.409(12) .
Nd2 O43 2.413(9) .
Nd2 O41 2.468(10) .
Nd2 N7 2.622(13) .
Nd2 O17 2.630(9) .
Nd2 Cd12 3.7581(14) .
Nd3 O53 2.343(10) .
Nd3 O3 2.368(9) .
Nd3 O56 2.406(10) .
Nd3 O7 2.412(11) .
Nd3 O55 2.422(12) .
Nd3 O58 2.468(9) .
Nd3 O4 2.604(9) .
Nd3 N4 2.616(14) .
Nd3 Cd8 3.7320(14) .
Nd4 O32 2.330(10) .
Nd4 O6 2.351(11) .
Nd4 O2 2.373(10) .
Nd4 O34 2.391(10) .
Nd4 O29 2.440(10) .
Nd4 O31 2.473(11) .
Nd4 O5 2.616(10) .
Nd4 N1 2.635(13) .
Nd4 Cd10 3.7082(16) .
Cd5 O35 2.283(11) .
Cd5 O6 2.317(10) .
Cd5 O33 2.332(10) .
Cd5 N3 2.343(14) .
Cd5 O40 2.386(10) .
Cd5 O36 2.435(9) .
Cd6 O54 2.286(11) .
Cd6 O52 2.319(11) .
Cd6 O3 2.335(10) .
Cd6 N2 2.348(13) .
Cd6 O49 2.393(10) .
Cd6 O51 2.415(10) .
Cd7 O45 2.265(11) .
Cd7 O47 2.333(10) .
Cd7 O18 2.338(10) .
Cd7 N9 2.350(12) .
Cd7 O30 2.371(10) 14
Cd7 O48 2.417(10) .
Cd8 O11 2.255(9) .
Cd8 N6 2.282(13) .
Cd8 O57 2.296(10) .
Cd8 O7 2.321(10) .
Cd8 O58 2.346(10) .
Cd8 O8 2.565(11) .
Cd9 O37 2.303(11) .
Cd9 O10 2.293(10) .
Cd9 O38 2.329(11) .
Cd9 O42 2.333(9) .
Cd9 O36 2.473(10) .
Cd9 O9 2.490(11) .
Cd9 O39 2.548(10) .
Cd9 C148 2.752(16) .
Cd10 O22 2.253(11) 14
Cd10 N11 2.292(12) 14
Cd10 O28 2.305(10) .
Cd10 O2 2.331(11) .
Cd10 O31 2.337(9) .
Cd10 O1 2.571(10) .
Cd11 O22 2.300(10) 14
Cd11 O27 2.325(10) .
Cd11 O28 2.329(11) .
Cd11 O25 2.338(14) .
Cd11 O48 2.439(11) 14
Cd11 O21 2.441(12) 14
Cd11 O26 2.595(12) .
Cd11 C136 2.750(16) .
Cd12 O10 2.270(9) .
Cd12 N5 2.298(14) .
Cd12 O42 2.302(10) .
Cd12 O14 2.318(9) .
Cd12 O41 2.359(10) .
Cd12 O13 2.565(11) .
Cd13 O69 2.293(9) .
Cd13 O23 2.286(10) .
Cd13 N12 2.306(12) .
Cd13 O19 2.337(10) .
Cd13 O50 2.355(9) 14
Cd13 O20 2.550(9) .
Cd14 O64 2.284(10) .
Cd14 O15 2.329(9) .
Cd14 N8 2.347(12) .
Cd14 O66 2.347(10) .
Cd14 O59 2.394(10) .
Cd14 O63 2.443(10) .
Cd15 O23 2.296(9) .
Cd15 O71 2.315(11) .
Cd15 O69 2.333(10) .
Cd15 O72 2.331(11) .
Cd15 O51 2.433(10) 14
Cd15 O24 2.488(10) .
Cd15 O70 2.599(12) .
Cd15 C178 2.751(15) .
Cd16 O60 2.287(13) .
Cd16 O11 2.303(10) .
Cd16 O57 2.317(9) .
Cd16 O62 2.325(12) .
Cd16 O63 2.438(11) .
Cd16 O12 2.464(10) .
N1 C8 1.312(19) .
N1 C9 1.466(19) .
N2 C15 1.306(18) .
N2 C14 1.497(17) .
N3 C30 1.313(19) .
N3 C31 1.471(19) .
N4 C37 1.270(19) .
N4 C36 1.507(18) .
N5 C52 1.25(2) .
N5 C53 1.50(2) .
N6 C59 1.292(19) .
N6 C58 1.48(2) .
N7 C74 1.279(15) .
N7 C75 1.503(13) .
N8 C81 1.297(15) .
N8 C80 1.503(14) .
N9 C96 1.291(16) .
N9 C97 1.473(13) .
N10 C103 1.334(15) .
N10 C102 1.497(14) .
N11 C118 1.269(15) .
N11 C119 1.497(14) .
N11 Cd10 2.292(12) 14
N11 H11A 0.8600 .
N12 C125 1.284(16) .
N12 C124 1.511(15) .
O1 C2 1.381(18) .
O1 C1 1.457(18) .
O2 C7 1.335(17) .
O3 C21 1.351(17) .
O4 C20 1.434(17) .
O4 C22 1.448(17) .
O5 C24 1.403(19) .
O5 C23 1.465(19) .
O6 C29 1.382(18) .
O7 C43 1.306(18) .
O8 C42 1.403(19) .
O8 C44 1.473(19) .
O9 C46 1.39(2) .
O9 C45 1.462(17) .
O10 C51 1.312(18) .
O11 C65 1.330(15) .
O12 C64 1.417(18) .
O12 C66 1.434(16) .
O13 C68 1.417(15) .
O13 C67 1.458(16) .
O14 C73 1.356(15) .
O15 C87 1.394(15) .
O16 C86 1.390(16) .
O16 C88 1.457(14) .
O17 C90 1.416(16) .
O17 C89 1.461(15) .
O18 C95 1.313(15) .
O19 C109 1.358(13) .
O20 C108 1.403(15) .
O20 C110 1.439(15) .
O21 C112 1.436(15) .
O21 C111 1.472(17) .
O21 Cd11 2.441(12) 14
O22 C117 1.299(15) .
O22 Cd10 2.253(11) 14
O22 Cd11 2.299(10) 14
O23 C131 1.339(15) .
O24 C130 1.415(17) .
O24 C132 1.433(15) .
O25 C134 1.23(2) .
O26 C134 1.31(2) .
O27 C136 1.275(16) .
O28 C138 1.251(17) .
O29 C138 1.266(17) .
O30 C140 1.288(15) .
O30 Cd7 2.371(10) 14
O31 C140 1.311(14) .
O32 C142 1.284(16) .
O33 C142 1.278(17) .
O34 C144 1.276(15) .
O35 C144 1.282(16) .
O36 C146 1.289(15) .
O37 C146 1.305(14) .
O38 C148 1.280(16) .
O39 C148 1.247(18) .
O40 C152 1.263(14) .
O41 C152 1.336(14) .
O42 C150 1.239(14) .
O43 C150 1.276(13) .
O44 C154 1.251(18) .
O45 C154 1.283(17) .
O46 C156 1.267(15) .
O47 C156 1.271(16) .
O48 C136 1.291(15) 14
O48 Cd11 2.439(11) 14
O49 C158 1.270(16) .
O50 C158 1.291(15) .
O50 Cd13 2.355(9) 14
O50 Nd1 2.492(10) 14
O51 C178 1.277(14) 14
O51 Cd15 2.433(10) 14
O52 C160 1.278(17) .
O53 C160 1.283(16) .
O54 C162 1.326(15) .
O55 C162 1.207(16) .
O56 C166 1.262(16) .
O57 C166 1.281(15) .
O58 C164 1.297(16) .
O59 C164 1.290(15) .
O60 C168 1.301(19) .
O61 C168 1.24(2) .
O62 C170 1.289(16) .
O63 C170 1.277(16) .
O64 C172 1.277(16) .
O65 C172 1.237(15) .
O66 C174 1.247(16) .
O67 C174 1.292(15) .
O68 C176 1.256(15) .
O69 C176 1.312(15) .
O70 C180 1.250(17) .
O71 C180 1.294(18) .
O72 C178 1.266(15) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.41(2) .
C2 C7 1.46(2) .
C3 C4 1.40(2) .
C3 H3A 0.9300 .
C4 C5 1.46(2) .
C4 H4A 0.9300 .
C5 C6 1.45(2) .
C5 H5A 0.9300 .
C6 C7 1.41(2) .
C6 C8 1.50(2) .
C8 H8A 0.9300 .
C9 C10 1.53(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.55(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.57(2) .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 C13 1.52(2) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.52(2) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.46(2) .
C15 H15A 0.9300 .
C16 C21 1.42(2) .
C16 C17 1.44(2) .
C17 C18 1.39(2) .
C17 H17A 0.9300 .
C18 C19 1.42(2) .
C18 H18A 0.9300 .
C19 C20 1.39(2) .
C19 H19A 0.9300 .
C20 C21 1.42(2) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.40(2) .
C24 C29 1.42(2) .
C25 C26 1.37(2) .
C25 H25A 0.9300 .
C26 C27 1.39(2) .
C26 H26A 0.9300 .
C27 C28 1.45(2) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.40(2) .
C28 C30 1.47(2) .
C30 H30A 0.9300 .
C31 C32 1.53(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.56(2) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.53(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.57(2) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.53(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.49(2) .
C37 H37A 0.9300 .
C38 C39 1.37(2) .
C38 C43 1.46(2) .
C39 C40 1.40(2) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.42(3) .
C40 H40A 0.9300 .
C41 C42 1.34(2) .
C41 H41A 0.9300 .
C42 C43 1.45(2) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C47 1.40(3) .
C46 C51 1.45(2) .
C47 C48 1.36(3) .
C47 H47A 0.9300 .
C48 C49 1.39(3) .
C48 H48B 0.9300 .
C49 C50 1.44(3) .
C49 H49A 0.9300 .
C50 C51 1.44(2) .
C50 C52 1.47(2) .
C52 H52A 0.9300 .
C53 C54 1.57(3) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.57(3) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.36(3) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.57(3) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.51(3) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.455(16) .
C59 H59A 0.9300 .
C60 C65 1.42(2) .
C60 C61 1.46(2) .
C61 C62 1.40(2) .
C61 H61A 0.9300 .
C62 C63 1.36(2) .
C62 H62A 0.9300 .
C63 C64 1.39(2) .
C63 H63A 0.9300 .
C64 C65 1.45(2) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 C69 1.38(2) .
C68 C73 1.45(2) .
C69 C70 1.43(2) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.41(2) .
C70 H70A 0.9300 .
C71 C72 1.40(2) .
C71 H71A 0.9300 .
C72 C73 1.42(2) .
C72 C74 1.49(2) .
C74 H74A 0.9300 .
C75 C76 1.556(19) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 C77 1.531(19) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.51(2) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.52(2) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C80 1.490(19) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 C82 1.49(2) .
C81 H81A 0.9300 .
C82 C83 1.41(2) .
C82 C87 1.43(2) .
C83 C84 1.39(2) .
C83 H83A 0.9300 .
C84 C85 1.37(2) .
C84 H84A 0.9300 .
C85 C86 1.406(19) .
C85 H85A 0.9300 .
C86 C87 1.43(2) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 C91 1.38(2) .
C90 C95 1.46(2) .
C91 C92 1.41(2) .
C91 H91A 0.9300 .
C92 C93 1.37(2) .
C92 H92A 0.9300 .
C93 C94 1.42(2) .
C93 H93A 0.9300 .
C94 C95 1.418(19) .
C94 C96 1.46(2) .
C96 H96A 0.9300 .
C97 C98 1.514(18) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 C99 1.51(2) .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C99 C100 1.55(2) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 C101 1.530(19) .
C100 H10C 0.9700 .
C100 H10D 0.9700 .
C101 C102 1.525(19) .
C101 H10E 0.9700 .
C101 H10F 0.9700 .
C102 H10G 0.9700 .
C102 H10H 0.9700 .
C103 C104 1.47(2) .
C103 H10I 0.9300 .
C104 C109 1.42(2) .
C104 C105 1.435(19) .
C105 C106 1.39(2) .
C105 H10J 0.9300 .
C106 C107 1.42(2) .
C106 H10K 0.9300 .
C107 C108 1.40(2) .
C107 H10L 0.9300 .
C108 C109 1.42(2) .
C110 H11D 0.9600 .
C110 H11E 0.9600 .
C110 H11F 0.9600 .
C111 H11G 0.9600 .
C111 H11H 0.9600 .
C111 H11I 0.9600 .
C112 C113 1.37(2) .
C112 C117 1.45(2) .
C113 C114 1.48(2) .
C113 H11J 0.9300 .
C114 C115 1.42(2) .
C114 H11K 0.9300 .
C115 C116 1.43(2) .
C115 H11L 0.9300 .
C116 C117 1.46(2) .
C116 C118 1.46(2) .
C118 H11M 0.9300 .
C119 C120 1.55(2) .
C119 H11N 0.9700 .
C119 H11O 0.9700 .
C120 C121 1.60(2) .
C120 H12C 0.9700 .
C120 H12D 0.9700 .
C121 C122 1.48(2) .
C121 H12E 0.9700 .
C121 H12F 0.9700 .
C122 C123 1.53(2) .
C122 H12G 0.9700 .
C122 H12H 0.9700 .
C123 C124 1.53(2) .
C123 H12I 0.9700 .
C123 H12J 0.9700 .
C124 H12K 0.9700 .
C124 H12L 0.9700 .
C125 C126 1.49(2) .
C125 H12M 0.9300 .
C126 C127 1.38(2) .
C126 C131 1.42(2) .
C127 C128 1.40(2) .
C127 H12N 0.9300 .
C128 C129 1.41(2) .
C128 H12O 0.9300 .
C129 C130 1.39(2) .
C129 H12P 0.9700 .
C129 H12Q 0.9700 .
C130 C131 1.41(2) .
C132 H13C 0.9600 .
C132 H13D 0.9600 .
C132 H13E 0.9600 .
C133 C134 1.61(3) .
C133 H13F 0.9600 .
C133 H13G 0.9600 .
C133 H13H 0.9600 .
C135 C136 1.53(2) .
C135 H13I 0.9600 .
C135 H13J 0.9600 .
C135 H13K 0.9600 .
C136 O48 1.291(15) 14
C137 C138 1.52(2) .
C137 H13M 0.9600 .
C137 H13N 0.9600 .
C137 H13O 0.9600 .
C139 C140 1.53(2) .
C139 H13P 0.9600 .
C139 H13Q 0.9600 .
C139 H13R 0.9600 .
C141 C142 1.55(2) .
C141 H14C 0.9600 .
C141 H14D 0.9600 .
C141 H14E 0.9600 .
C143 C144 1.46(2) .
C143 H14F 0.9600 .
C143 H14G 0.9600 .
C143 H14H 0.9600 .
C145 C146 1.48(2) .
C145 H14I 0.9600 .
C145 H14J 0.9600 .
C145 H14K 0.9600 .
C147 C148 1.54(2) .
C147 H14L 0.9600 .
C147 H14M 0.9600 .
C147 H14N 0.9600 .
C149 C150 1.57(2) .
C149 H14O 0.9600 .
C149 H14P 0.9600 .
C149 H14Q 0.9600 .
C151 C152 1.48(2) .
C151 H15B 0.9600 .
C151 H15C 0.9600 .
C151 H15D 0.9600 .
C153 C154 1.53(2) .
C153 H15E 0.9600 .
C153 H15F 0.9600 .
C153 H15G 0.9600 .
C155 C156 1.55(2) .
C155 H15H 0.9600 .
C155 H15I 0.9600 .
C155 H15J 0.9600 .
C157 C158 1.54(2) .
C159 C160 1.56(2) .
C159 H15N 0.9600 .
C159 H15O 0.9600 .
C159 H15P 0.9600 .
C161 C162 1.55(2) .
C161 H16A 0.9600 .
C161 H16B 0.9600 .
C161 H16C 0.9600 .
C163 C164 1.50(2) .
C163 H16D 0.9600 .
C163 H16E 0.9600 .
C163 H16F 0.9600 .
C165 C166 1.58(2) .
C165 H16G 0.9600 .
C165 H16H 0.9600 .
C165 H16I 0.9600 .
C167 C168 1.59(3) .
C167 H16J 0.9600 .
C167 H16K 0.9600 .
C167 H16L 0.9600 .
C169 C170 1.50(2) .
C169 H16M 0.9600 .
C169 H16N 0.9600 .
C169 H16O 0.9600 .
C171 C172 1.56(2) .
C171 H17B 0.9600 .
C171 H17C 0.9600 .
C171 H17D 0.9600 .
C173 C174 1.52(2) .
C173 H17E 0.9600 .
C173 H17F 0.9600 .
C173 H17G 0.9600 .
C175 C176 1.54(2) .
C175 H17H 0.9600 .
C175 H17I 0.9600 .
C175 H17J 0.9600 .
C177 C178 1.53(2) .
C177 H17K 0.9600 .
C177 H17L 0.9600 .
C177 H17M 0.9600 .
C178 O51 1.277(14) 14
C179 C180 1.51(2) .
C179 H17O 0.9600 .
C179 H17P 0.9600 .
C179 H17Q 0.9600 .
O73 C183 1.525(10) .
O73 H73 0.8200 .
O74 C181 1.523(10) .
O74 H74 0.8200 .
O75 C185 1.533(10) .
O75 H75 0.8200 .
O76 C187 1.533(10) .
O76 H76 0.8200 .
O77 C189 1.559(10) .
O77 H77 0.8200 .
O78 C182 1.48(3) .
O78 H78 0.8200 .
O79 C186 1.47(3) .
O79 H79 0.8200 .
O80 C184 1.49(3) .
O80 H80 0.8200 .
O81 C190 1.536(10) .
O81 H81 0.8200 .
O83 C195 1.548(10) .
O83 H83 0.8200 .
O84 C192 1.544(11) .
O84 H84 0.8200 .
O85 C193 1.47(6) .
O85 H85 0.8200 .
O86 C191 1.539(10) .
O86 H86 0.8200 .
O90 C194 1.551(10) .
O90 H90 0.8200 .
O92 C198 1.548(11) .
O92 H92 0.8200 .
O94 C197 1.541(10) .
O94 H94 0.8200 .
O96 C199 1.548(11) .
O96 H96 0.8200 .
O97 C204 1.548(14) .
O97 H97 0.8200 .
O98 C196 1.49(8) .
O98 H98 0.8200 .
O100 C200 1.548(10) .
O100 H100 0.8200 .
O102 C202 1.548(13) .
O102 H102 0.8200 .
C181 H18B 0.9600 .
C181 H18C 0.9600 .
C181 H18D 0.9600 .
C182 H18E 0.9600 .
C182 H18F 0.9600 .
C182 H18G 0.9600 .
C183 H18H 0.9600 .
C183 H18I 0.9600 .
C183 H18J 0.9600 .
C184 H18K 0.9600 .
C184 H18L 0.9600 .
C184 H18M 0.9600 .
C185 H18N 0.9600 .
C185 H18O 0.9600 .
C185 H18P 0.9600 .
C186 H18Q 0.9600 .
C186 H18R 0.9600 .
C186 H18S 0.9600 .
C187 H18T 0.9600 .
C187 H18U 0.9600 .
C187 H18V 0.9600 .
C189 H18W 0.9600 .
C189 H18X 0.9600 .
C189 H18Y 0.9600 .
C190 H19B 0.9600 .
C190 H19C 0.9600 .
C190 H19D 0.9600 .
C191 H19E 0.9600 .
C191 H19F 0.9600 .
C191 H19G 0.9600 .
C192 H19H 0.9600 .
C192 H19I 0.9600 .
C192 H19J 0.9600 .
C193 H19K 0.9600 .
C193 H19L 0.9600 .
C193 H19M 0.9600 .
C194 H19N 0.9600 .
C194 H19O 0.9600 .
C194 H19P 0.9600 .
C195 H19Q 0.9600 .
C195 H19R 0.9600 .
C195 H19S 0.9600 .
C196 H19T 0.9600 .
C196 H19U 0.9600 .
C196 H19V 0.9600 .
C197 H19W 0.9600 .
C197 H19X 0.9600 .
C197 H19Y 0.9600 .
C198 H19Z 0.9600 .
C198 H999 0.9600 .
C198 H998 0.9600 .
C199 H997 0.9600 .
C199 H996 0.9600 .
C199 H995 0.9600 .
C200 H20A 0.9600 .
C200 H20B 0.9600 .
C200 H20C 0.9600 .
C202 H20G 0.9600 .
C202 H20H 0.9600 .
C202 H20I 0.9600 .
C204 H20J 0.9600 .
C204 H20K 0.9600 .
C204 H20L 0.9600 .
