#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000375.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_4000375
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm030563k
_journal_year                    2004
_chemical_formula_moiety         'C68 H156 B2 Mo2 N2 O26 P2 Si4'
_chemical_formula_sum            'C68 H156 B2 Mo2 N2 O26 P2 Si4'
_chemical_formula_weight         1805.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.5390(10)
_cell_angle_beta                 92.3670(10)
_cell_angle_gamma                93.16
_cell_formula_units_Z            2
_cell_length_a                   13.3363(2)
_cell_length_b                   14.41570(10)
_cell_length_c                   24.82460(10)
_cell_measurement_reflns_used    8006
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      1.75
_cell_volume                     4745.37(8)
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Bruker SMART CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30459
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.95624
_exptl_absorpt_correction_T_min  0.48813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measures'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.903
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         15270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1221
_refine_ls_wR_factor_obs         0.1067
_reflns_number_observed          8790
_reflns_number_total             15270
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4000375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.28285(3) 0.56317(2) 0.27700(2) 0.01356(12) Uani 1 d . .
Mo2 Mo 0.21264(3) 0.44604(3) 0.22006(2) 0.01361(12) Uani 1 d . .
P1 P 0.29109(9) 0.61419(8) 0.15723(5) 0.0162(3) Uani 1 d . .
P2 P 0.20920(9) 0.39230(8) 0.33884(5) 0.0160(3) Uani 1 d . .
Si1 Si 0.28901(10) 0.76584(8) 0.41705(5) 0.0165(3) Uani 1 d . .
Si2 Si -0.07264(10) 0.76490(9) 0.31705(6) 0.0181(3) Uani 1 d . .
Si3 Si 0.57879(10) 0.25740(8) 0.18045(5) 0.0172(3) Uani 1 d . .
Si4 Si 0.21692(10) 0.23131(8) 0.08394(5) 0.0181(3) Uani 1 d . .
B1 B 0.1384(4) 0.7144(3) 0.3383(2) 0.0172(13) Uani 1 d . .
B2 B 0.3642(4) 0.2958(3) 0.1618(2) 0.0185(13) Uani 1 d . .
N1 N 0.4159(3) 0.5211(2) 0.2877(2) 0.0167(9) Uani 1 d . .
N2 N 0.0781(3) 0.4859(2) 0.20972(14) 0.0139(9) Uani 1 d . .
O1 O 0.3193(2) 0.6483(2) 0.21590(12) 0.0173(7) Uani 1 d . .
O2 O 0.2546(2) 0.5124(2) 0.15099(12) 0.0163(7) Uani 1 d . .
O3 O 0.3808(2) 0.6333(2) 0.11984(13) 0.0210(8) Uani 1 d . .
O4 O 0.2072(2) 0.6727(2) 0.13327(13) 0.0231(8) Uani 1 d . .
O5 O 0.2385(2) 0.4955(2) 0.34521(12) 0.0165(7) Uani 1 d . .
O6 O 0.1791(2) 0.3587(2) 0.28037(12) 0.0164(7) Uani 1 d . .
O7 O 0.3007(2) 0.3396(2) 0.35996(13) 0.0193(7) Uani 1 d . .
O8 O 0.1244(2) 0.3656(2) 0.37758(12) 0.0201(8) Uani 1 d . .
O9 O 0.1884(2) 0.6591(2) 0.30543(12) 0.0167(7) Uani 1 d . .
O10 O 0.1779(2) 0.7585(2) 0.38750(13) 0.0188(8) Uani 1 d . .
O11 O 0.0408(2) 0.7363(2) 0.32517(13) 0.0237(8) Uani 1 d . .
O12 O 0.3013(2) 0.6678(2) 0.44304(13) 0.0248(8) Uani 1 d . .
O13 O 0.3001(2) 0.8558(2) 0.46073(13) 0.0258(8) Uani 1 d . .
O14 O 0.3771(2) 0.7821(2) 0.37487(12) 0.0188(8) Uani 1 d . .
O15 O -0.1498(2) 0.6992(2) 0.34814(13) 0.0217(8) Uani 1 d . .
O16 O -0.0879(2) 0.8717(2) 0.33909(13) 0.0219(8) Uani 1 d . .
O17 O -0.0998(2) 0.7475(2) 0.25269(13) 0.0225(8) Uani 1 d . .
O18 O 0.3095(2) 0.3521(2) 0.19266(12) 0.0176(7) Uani 1 d . .
O19 O 0.4648(2) 0.2865(2) 0.17504(13) 0.0224(8) Uani 1 d . .
O20 O 0.3264(2) 0.2433(2) 0.11581(12) 0.0171(7) Uani 1 d . .
O21 O 0.6172(2) 0.2913(2) 0.24205(13) 0.0204(7) Uani 1 d . .
O22 O 0.6502(2) 0.3110(2) 0.14008(13) 0.0197(8) Uani 1 d . .
O23 O 0.5885(2) 0.1459(2) 0.16655(13) 0.0212(8) Uani 1 d . .
O24 O 0.2131(2) 0.1397(2) 0.04147(13) 0.0243(8) Uani 1 d . .
O25 O 0.1244(2) 0.2164(2) 0.12338(12) 0.0186(8) Uani 1 d . .
O26 O 0.2029(2) 0.3275(2) 0.05591(13) 0.0253(8) Uani 1 d . .
C1 C 0.4865(3) 0.5948(3) 0.3150(2) 0.0226(12) Uani 1 d . .
H1A H 0.4536(3) 0.6540(3) 0.3182(2) 0.034 Uiso 1 calc R .
H1B H 0.5463(3) 0.6017(3) 0.2936(2) 0.034 Uiso 1 calc R .
H1C H 0.5064(3) 0.5775(3) 0.3511(2) 0.034 Uiso 1 calc R .
C2 C 0.4644(3) 0.4331(3) 0.2829(2) 0.0198(11) Uani 1 d . .
H2A H 0.4174(3) 0.3846(3) 0.2649(2) 0.030 Uiso 1 calc R .
H2B H 0.4842(3) 0.4156(3) 0.3190(2) 0.030 Uiso 1 calc R .
H2C H 0.5241(3) 0.4398(3) 0.2615(2) 0.030 Uiso 1 calc R .
C3 C 0.0162(3) 0.4164(3) 0.1747(2) 0.0267(12) Uani 1 d . .
H3A H 0.0532(3) 0.3600(3) 0.1683(2) 0.040 Uiso 1 calc R .
H3B H 0.0004(3) 0.4418(3) 0.1401(2) 0.040 Uiso 1 calc R .
H3C H -0.0463(3) 0.4010(3) 0.1923(2) 0.040 Uiso 1 calc R .
C4 C 0.0242(3) 0.5704(3) 0.2196(2) 0.0191(11) Uani 1 d . .
H4A H 0.0662(3) 0.6163(3) 0.2430(2) 0.029 Uiso 1 calc R .
H4B H -0.0383(3) 0.5555(3) 0.2373(2) 0.029 Uiso 1 calc R .
H4C H 0.0084(3) 0.5963(3) 0.1851(2) 0.029 Uiso 1 calc R .
C5 C 0.4645(3) 0.5721(3) 0.1080(2) 0.0206(12) Uani 1 d . .
C6 C 0.5411(4) 0.6376(3) 0.0839(2) 0.0334(14) Uani 1 d . .
H6A H 0.5120(4) 0.6592(3) 0.0506(2) 0.050 Uiso 1 calc R .
H6B H 0.6016(4) 0.6044(3) 0.0758(2) 0.050 Uiso 1 calc R .
H6C H 0.5589(4) 0.6913(3) 0.1099(2) 0.050 Uiso 1 calc R .
C7 C 0.5061(3) 0.5371(3) 0.1595(2) 0.0292(13) Uani 1 d . .
H7A H 0.5306(3) 0.5902(3) 0.1846(2) 0.044 Uiso 1 calc R .
H7B H 0.5618(3) 0.4974(3) 0.1512(2) 0.044 Uiso 1 calc R .
H7C H 0.4531(3) 0.5009(3) 0.1761(2) 0.044 Uiso 1 calc R .
C8 C 0.4254(4) 0.4937(3) 0.0673(2) 0.0299(13) Uani 1 d . .
H8A H 0.3992(4) 0.5197(3) 0.0347(2) 0.045 Uiso 1 calc R .
H8B H 0.3715(4) 0.4570(3) 0.0829(2) 0.045 Uiso 1 calc R .
H8C H 0.4801(4) 0.4535(3) 0.0581(2) 0.045 Uiso 1 calc R .
C9 C 0.2029(4) 0.7764(3) 0.1384(2) 0.0271(13) Uani 1 d . .
C10 C 0.1409(5) 0.7975(4) 0.0906(3) 0.075(2) Uani 1 d . .
H10A H 0.0750(5) 0.7639(4) 0.0906(3) 0.112 Uiso 1 calc R .
H10B H 0.1744(5) 0.7779(4) 0.0576(3) 0.112 Uiso 1 calc R .
H10C H 0.1321(5) 0.8647(4) 0.0920(3) 0.112 Uiso 1 calc R .
C11 C 0.3049(4) 0.8256(4) 0.1409(3) 0.060(2) Uani 1 d . .
H11A H 0.3432(4) 0.8097(4) 0.1730(3) 0.090 Uiso 1 calc R .
H11B H 0.2980(4) 0.8931(4) 0.1428(3) 0.090 Uiso 1 calc R .
H11C H 0.3403(4) 0.8064(4) 0.1084(3) 0.090 Uiso 1 calc R .
C12 C 0.1519(5) 0.7988(4) 0.1904(2) 0.057(2) Uani 1 d . .
H12A H 0.1953(5) 0.7838(4) 0.2210(2) 0.086 Uiso 1 calc R .
H12B H 0.0879(5) 0.7618(4) 0.1900(2) 0.086 Uiso 1 calc R .
H12C H 0.1392(5) 0.8652(4) 0.1941(2) 0.086 Uiso 1 calc R .
C13 C 0.3068(4) 0.2382(3) 0.3667(2) 0.0252(12) Uani 1 d . .
C14 C 0.4175(4) 0.2235(3) 0.3633(2) 0.0348(13) Uani 1 d . .
H14A H 0.4549(4) 0.2622(3) 0.3925(2) 0.052 Uiso 1 calc R .
H14B H 0.4403(4) 0.2411(3) 0.3283(2) 0.052 Uiso 1 calc R .
H14C H 0.4292(4) 0.1577(3) 0.3670(2) 0.052 Uiso 1 calc R .
C15 C 0.2462(4) 0.1807(3) 0.3230(2) 0.0403(15) Uani 1 d . .
H15A H 0.1749(4) 0.1919(3) 0.3264(2) 0.060 Uiso 1 calc R .
H15B H 0.2564(4) 0.1146(3) 0.3263(2) 0.060 Uiso 1 calc R .
H15C H 0.2676(4) 0.1979(3) 0.2876(2) 0.060 Uiso 1 calc R .
C16 C 0.2702(4) 0.2223(4) 0.4225(2) 0.0407(15) Uani 1 d . .
H16A H 0.3120(4) 0.2613(4) 0.4499(2) 0.061 Uiso 1 calc R .
H16B H 0.2751(4) 0.1565(4) 0.4292(2) 0.061 Uiso 1 calc R .
H16C H 0.2001(4) 0.2388(4) 0.4246(2) 0.061 Uiso 1 calc R .
C17 C 0.0392(3) 0.4242(3) 0.3923(2) 0.0223(12) Uani 1 d . .
C18 C -0.0037(3) 0.4647(3) 0.3424(2) 0.0238(12) Uani 1 d . .
H18A H -0.0282(3) 0.4140(3) 0.3157(2) 0.036 Uiso 1 calc R .
H18B H 0.0488(3) 0.5032(3) 0.3268(2) 0.036 Uiso 1 calc R .
H18C H -0.0595(3) 0.5032(3) 0.3524(2) 0.036 Uiso 1 calc R .
C19 C 0.0789(3) 0.4983(3) 0.4357(2) 0.0273(13) Uani 1 d . .
H19A H 0.1057(3) 0.4685(3) 0.4669(2) 0.041 Uiso 1 calc R .
H19B H 0.0242(3) 0.5372(3) 0.4468(2) 0.041 Uiso 1 calc R .
H19C H 0.1325(3) 0.5373(3) 0.4213(2) 0.041 Uiso 1 calc R .
C20 C -0.0354(3) 0.3550(3) 0.4152(2) 0.0312(13) Uani 1 d . .
H20A H -0.0601(3) 0.3077(3) 0.3865(2) 0.047 Uiso 1 calc R .
H20B H -0.0921(3) 0.3883(3) 0.4294(2) 0.047 Uiso 1 calc R .
H20C H -0.0019(3) 0.3248(3) 0.4444(2) 0.047 Uiso 1 calc R .
C21 C 0.3780(3) 0.6259(3) 0.4738(2) 0.0206(11) Uani 1 d . .
C22 C 0.3416(4) 0.6174(3) 0.5310(2) 0.0321(13) Uani 1 d . .
H22A H 0.3346(4) 0.6798(3) 0.5487(2) 0.048 Uiso 1 calc R .
H22B H 0.3905(4) 0.5849(3) 0.5520(2) 0.048 Uiso 1 calc R .
H22C H 0.2764(4) 0.5822(3) 0.5290(2) 0.048 Uiso 1 calc R .
C23 C 0.4779(3) 0.6837(3) 0.4754(2) 0.0295(13) Uani 1 d . .
H23A H 0.4694(3) 0.7459(3) 0.4930(2) 0.044 Uiso 1 calc R .
H23B H 0.4992(3) 0.6893(3) 0.4385(2) 0.044 Uiso 1 calc R .
H23C H 0.5290(3) 0.6529(3) 0.4959(2) 0.044 Uiso 1 calc R .
C24 C 0.3885(4) 0.5291(3) 0.4468(2) 0.0304(13) Uani 1 d . .
H24A H 0.3238(4) 0.4932(3) 0.4462(2) 0.046 Uiso 1 calc R .
H24B H 0.4392(4) 0.4975(3) 0.4671(2) 0.046 Uiso 1 calc R .
H24C H 0.4094(4) 0.5339(3) 0.4097(2) 0.046 Uiso 1 calc R .
C25 C 0.2526(4) 0.8904(3) 0.5085(2) 0.0238(12) Uani 1 d . .
C26 C 0.1571(4) 0.8316(3) 0.5167(2) 0.0361(14) Uani 1 d . .
H26A H 0.1104(4) 0.8334(3) 0.4853(2) 0.054 Uiso 1 calc R .
H26B H 0.1256(4) 0.8563(3) 0.5493(2) 0.054 Uiso 1 calc R .
H26C H 0.1737(4) 0.7670(3) 0.5206(2) 0.054 Uiso 1 calc R .
C27 C 0.3291(4) 0.8910(3) 0.5558(2) 0.0347(13) Uani 1 d . .
H27A H 0.3891(4) 0.9298(3) 0.5486(2) 0.052 Uiso 1 calc R .
H27B H 0.3479(4) 0.8272(3) 0.5602(2) 0.052 Uiso 1 calc R .
H27C H 0.2997(4) 0.9165(3) 0.5889(2) 0.052 Uiso 1 calc R .
C28 C 0.2279(4) 0.9911(3) 0.4999(2) 0.0384(14) Uani 1 d . .
H28A H 0.2902(4) 1.0281(3) 0.4948(2) 0.058 Uiso 1 calc R .
H28B H 0.1953(4) 1.0180(3) 0.5317(2) 0.058 Uiso 1 calc R .
H28C H 0.1827(4) 0.9916(3) 0.4679(2) 0.058 Uiso 1 calc R .
C29 C 0.4071(4) 0.8654(3) 0.3486(2) 0.0211(12) Uani 1 d . .
C30 C 0.3154(4) 0.9163(3) 0.3323(2) 0.0305(13) Uani 1 d . .
H30A H 0.2710(4) 0.8749(3) 0.3075(2) 0.046 Uiso 1 calc R .
H30B H 0.3368(4) 0.9717(3) 0.3144(2) 0.046 Uiso 1 calc R .
H30C H 0.2793(4) 0.9351(3) 0.3646(2) 0.046 Uiso 1 calc R .
C31 C 0.4788(4) 0.9263(3) 0.3873(2) 0.0346(14) Uani 1 d . .
H31A H 0.5368(4) 0.8912(3) 0.3969(2) 0.052 Uiso 1 calc R .
H31B H 0.4442(4) 0.9452(3) 0.4201(2) 0.052 Uiso 1 calc R .
H31C H 0.5016(4) 0.9819(3) 0.3698(2) 0.052 Uiso 1 calc R .
C32 C 0.4606(4) 0.8310(3) 0.2984(2) 0.0271(13) Uani 1 d . .
H32A H 0.5197(4) 0.7982(3) 0.3093(2) 0.041 Uiso 1 calc R .
H32B H 0.4818(4) 0.8843(3) 0.2786(2) 0.041 Uiso 1 calc R .
H32C H 0.4146(4) 0.7883(3) 0.2752(2) 0.041 Uiso 1 calc R .
C33 C -0.1848(4) 0.7083(3) 0.4025(2) 0.0248(12) Uani 1 d . .
C34 C -0.2256(4) 0.6099(3) 0.4135(2) 0.0373(14) Uani 1 d . .
H34A H -0.2802(4) 0.5890(3) 0.3869(2) 0.056 Uiso 1 calc R .
H34B H -0.2512(4) 0.6113(3) 0.4500(2) 0.056 Uiso 1 calc R .
H34C H -0.1715(4) 0.5667(3) 0.4106(2) 0.056 Uiso 1 calc R .
C35 C -0.0998(4) 0.7423(4) 0.4433(2) 0.0352(14) Uani 1 d . .
H35A H -0.0458(4) 0.6989(4) 0.4411(2) 0.053 Uiso 1 calc R .
H35B H -0.1253(4) 0.7457(4) 0.4799(2) 0.053 Uiso 1 calc R .
H35C H -0.0737(4) 0.8043(4) 0.4353(2) 0.053 Uiso 1 calc R .
C36 C -0.2704(4) 0.7746(3) 0.4049(2) 0.0309(13) Uani 1 d . .
H36A H -0.3242(4) 0.7515(3) 0.3784(2) 0.046 Uiso 1 calc R .
H36B H -0.2451(4) 0.8368(3) 0.3967(2) 0.046 Uiso 1 calc R .
H36C H -0.2967(4) 0.7781(3) 0.4413(2) 0.046 Uiso 1 calc R .
C37 C -0.0289(4) 0.9578(3) 0.3358(2) 0.0255(12) Uani 1 d . .
C38 C -0.1044(4) 1.0336(3) 0.3303(2) 0.0382(14) Uani 1 d . .
H38A H -0.1468(4) 1.0361(3) 0.3617(2) 0.057 Uiso 1 calc R .
H38B H -0.1467(4) 1.0188(3) 0.2972(2) 0.057 Uiso 1 calc R .
H38C H -0.0679(4) 1.0941(3) 0.3286(2) 0.057 Uiso 1 calc R .
C39 C 0.0340(4) 0.9776(3) 0.3881(2) 0.0351(13) Uani 1 d . .
H39A H -0.0101(4) 0.9803(3) 0.4187(2) 0.053 Uiso 1 calc R .
H39B H 0.0724(4) 1.0374(3) 0.3875(2) 0.053 Uiso 1 calc R .
H39C H 0.0805(4) 0.9279(3) 0.3918(2) 0.053 Uiso 1 calc R .
C40 C 0.0370(4) 0.9532(3) 0.2876(2) 0.0305(13) Uani 1 d . .
H40A H -0.0052(4) 0.9404(3) 0.2543(2) 0.046 Uiso 1 calc R .
H40B H 0.0834(4) 0.9033(3) 0.2908(2) 0.046 Uiso 1 calc R .
H40C H 0.0754(4) 1.0129(3) 0.2865(2) 0.046 Uiso 1 calc R .
C41 C -0.1911(4) 0.7549(3) 0.2204(2) 0.0262(12) Uani 1 d . .
C42 C -0.2224(5) 0.6599(4) 0.1960(4) 0.110(4) Uani 1 d . .
H42A H -0.1675(5) 0.6347(4) 0.1754(4) 0.165 Uiso 1 calc R .
H42B H -0.2818(5) 0.6629(4) 0.1717(4) 0.165 Uiso 1 calc R .
H42C H -0.2387(5) 0.6194(4) 0.2247(4) 0.165 Uiso 1 calc R .
C43 C -0.2734(5) 0.7947(6) 0.2519(3) 0.086(3) Uani 1 d . .
H43A H -0.2516(5) 0.8574(6) 0.2677(3) 0.129 Uiso 1 calc R .
H43B H -0.2899(5) 0.7548(6) 0.2808(3) 0.129 Uiso 1 calc R .
H43C H -0.3330(5) 0.7982(6) 0.2278(3) 0.129 Uiso 1 calc R .
C44 C -0.1643(5) 0.8179(6) 0.1763(3) 0.094(3) Uani 1 d . .
H44A H -0.1437(5) 0.8805(6) 0.1928(3) 0.141 Uiso 1 calc R .
H44B H -0.2229(5) 0.8213(6) 0.1516(3) 0.141 Uiso 1 calc R .
H44C H -0.1089(5) 0.7926(6) 0.1562(3) 0.141 Uiso 1 calc R .
C45 C 0.7151(3) 0.3239(3) 0.2670(2) 0.0225(11) Uani 1 d . .
C46 C 0.7031(4) 0.3222(4) 0.3271(2) 0.0368(14) Uani 1 d . .
H46A H 0.6869(4) 0.2581(4) 0.3357(2) 0.055 Uiso 1 calc R .
H46B H 0.6486(4) 0.3615(4) 0.3380(2) 0.055 Uiso 1 calc R .
H46C H 0.7659(4) 0.3459(4) 0.3465(2) 0.055 Uiso 1 calc R .
C47 C 0.7403(4) 0.4224(3) 0.2524(2) 0.0357(14) Uani 1 d . .
H47A H 0.7478(4) 0.4221(3) 0.2133(2) 0.054 Uiso 1 calc R .
H47B H 0.8033(4) 0.4466(3) 0.2715(2) 0.054 Uiso 1 calc R .
H47C H 0.6860(4) 0.4623(3) 0.2630(2) 0.054 Uiso 1 calc R .
C48 C 0.7960(3) 0.2590(3) 0.2478(2) 0.0307(13) Uani 1 d . .
H48A H 0.8025(3) 0.2612(3) 0.2088(2) 0.046 Uiso 1 calc R .
H48B H 0.7769(3) 0.1950(3) 0.2558(2) 0.046 Uiso 1 calc R .
H48C H 0.8605(3) 0.2791(3) 0.2667(2) 0.046 Uiso 1 calc R .
C49 C 0.6821(4) 0.2885(3) 0.0864(2) 0.0259(13) Uani 1 d . .
C50 C 0.7200(4) 0.3819(3) 0.0661(2) 0.0376(15) Uani 1 d . .
H50A H 0.7759(4) 0.4096(3) 0.0900(2) 0.056 Uiso 1 calc R .
H50B H 0.6652(4) 0.4245(3) 0.0661(2) 0.056 Uiso 1 calc R .
H50C H 0.7429(4) 0.3710(3) 0.0293(2) 0.056 Uiso 1 calc R .
C51 C 0.7688(4) 0.2237(3) 0.0890(2) 0.0346(14) Uani 1 d . .
H51A H 0.8241(4) 0.2542(3) 0.1124(2) 0.052 Uiso 1 calc R .
H51B H 0.7925(4) 0.2098(3) 0.0526(2) 0.052 Uiso 1 calc R .
H51C H 0.7456(4) 0.1656(3) 0.1038(2) 0.052 Uiso 1 calc R .
C52 C 0.5953(4) 0.2433(4) 0.0505(2) 0.0396(15) Uani 1 d . .
H52A H 0.5406(4) 0.2859(4) 0.0493(2) 0.059 Uiso 1 calc R .
H52B H 0.5711(4) 0.1853(4) 0.0650(2) 0.059 Uiso 1 calc R .
H52C H 0.6180(4) 0.2294(4) 0.0138(2) 0.059 Uiso 1 calc R .
C53 C 0.5519(4) 0.0655(3) 0.1928(2) 0.0241(12) Uani 1 d . .
C54 C 0.6182(4) 0.0578(4) 0.2439(2) 0.046(2) Uani 1 d . .
H54A H 0.6108(4) 0.1121(4) 0.2694(2) 0.069 Uiso 1 calc R .
H54B H 0.6886(4) 0.0553(4) 0.2343(2) 0.069 Uiso 1 calc R .
H54C H 0.5976(4) 0.0009(4) 0.2607(2) 0.069 Uiso 1 calc R .
C55 C 0.5617(4) -0.0172(3) 0.1529(2) 0.0381(14) Uani 1 d . .
H55A H 0.6324(4) -0.0218(3) 0.1443(2) 0.057 Uiso 1 calc R .
H55B H 0.5215(4) -0.0096(3) 0.1198(2) 0.057 Uiso 1 calc R .
H55C H 0.5376(4) -0.0741(3) 0.1686(2) 0.057 Uiso 1 calc R .
C56 C 0.4433(3) 0.0745(3) 0.2070(2) 0.0308(13) Uani 1 d . .
H56A H 0.4385(3) 0.1287(3) 0.2330(2) 0.046 Uiso 1 calc R .
H56B H 0.4186(3) 0.0181(3) 0.2230(2) 0.046 Uiso 1 calc R .
H56C H 0.4024(3) 0.0826(3) 0.1741(2) 0.046 Uiso 1 calc R .
C57 C 0.2842(4) 0.0958(3) 0.0066(2) 0.0276(12) Uani 1 d . .
C58 C 0.3495(4) 0.1693(3) -0.0194(2) 0.0312(13) Uani 1 d . .
H58A H 0.3894(4) 0.2079(3) 0.0089(2) 0.047 Uiso 1 calc R .
H58B H 0.3062(4) 0.2088(3) -0.0394(2) 0.047 Uiso 1 calc R .
H58C H 0.3945(4) 0.1382(3) -0.0443(2) 0.047 Uiso 1 calc R .
C59 C 0.2218(5) 0.0351(4) -0.0350(2) 0.056(2) Uani 1 d . .
H59A H 0.1800(5) 0.0739(4) -0.0563(2) 0.085 Uiso 1 calc R .
H59B H 0.1787(5) -0.0090(4) -0.0171(2) 0.085 Uiso 1 calc R .
H59C H 0.2659(5) 0.0007(4) -0.0590(2) 0.085 Uiso 1 calc R .
C60 C 0.3515(4) 0.0392(4) 0.0413(2) 0.054(2) Uani 1 d . .
H60A H 0.3910(4) 0.0815(4) 0.0680(2) 0.081 Uiso 1 calc R .
H60B H 0.3969(4) 0.0049(4) 0.0182(2) 0.081 Uiso 1 calc R .
H60C H 0.3096(4) -0.0048(4) 0.0600(2) 0.081 Uiso 1 calc R .
C61 C 0.0876(3) 0.1344(3) 0.1486(2) 0.0206(12) Uani 1 d . .
C62 C 0.0212(4) 0.0729(3) 0.1080(2) 0.0359(14) Uani 1 d . .
H62A H -0.0346(4) 0.1081(3) 0.0951(2) 0.054 Uiso 1 calc R .
H62B H -0.0055(4) 0.0184(3) 0.1251(2) 0.054 Uiso 1 calc R .
H62C H 0.0607(4) 0.0523(3) 0.0773(2) 0.054 Uiso 1 calc R .
C63 C 0.0260(3) 0.1715(3) 0.1956(2) 0.0268(12) Uani 1 d . .
H63A H 0.0698(3) 0.2112(3) 0.2216(2) 0.040 Uiso 1 calc R .
H63B H -0.0035(3) 0.1190(3) 0.2136(2) 0.040 Uiso 1 calc R .
H63C H -0.0278(3) 0.2080(3) 0.1817(2) 0.040 Uiso 1 calc R .
C64 C 0.1760(4) 0.0834(3) 0.1701(2) 0.0295(13) Uani 1 d . .
H64A H 0.2170(4) 0.1254(3) 0.1963(2) 0.044 Uiso 1 calc R .
H64B H 0.2170(4) 0.0629(3) 0.1401(2) 0.044 Uiso 1 calc R .
H64C H 0.1508(4) 0.0290(3) 0.1879(2) 0.044 Uiso 1 calc R .
C65 C 0.1271(4) 0.3606(3) 0.0201(2) 0.0277(13) Uani 1 d . .
C66 C 0.1558(4) 0.3400(4) -0.0373(2) 0.047(2) Uani 1 d . .
H66A H 0.2226(4) 0.3691(4) -0.0421(2) 0.070 Uiso 1 calc R .
H66B H 0.1066(4) 0.3649(4) -0.0619(2) 0.070 Uiso 1 calc R .
H66D H 0.1569(4) 0.2724(4) -0.0454(2) 0.070 Uiso 1 calc R .
C67 C 0.1292(4) 0.4659(3) 0.0342(2) 0.045(2) Uani 1 d . .
H67A H 0.1103(4) 0.4784(3) 0.0717(2) 0.067 Uiso 1 calc R .
H67D H 0.0815(4) 0.4936(3) 0.0099(2) 0.067 Uiso 1 calc R .
H67B H 0.1971(4) 0.4933(3) 0.0300(2) 0.067 Uiso 1 calc R .
C68 C 0.0232(3) 0.3156(3) 0.0281(2) 0.0296(13) Uani 1 d . .
H68D H 0.0051(3) 0.3295(3) 0.0657(2) 0.044 Uiso 1 calc R .
H68A H 0.0240(3) 0.2480(3) 0.0203(2) 0.044 Uiso 1 calc R .
H68B H -0.0263(3) 0.3405(3) 0.0037(2) 0.044 Uiso 1 calc R .
