#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000375.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_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
_symmetry_cell_setting            'triclinic'
_symmetry_space_group_name_H-M    'P -1'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a                    13.3363(2)
_cell_length_b                    14.41570(10)
_cell_length_c                    24.82460(10)
_cell_angle_alpha                 94.5390(10)
_cell_angle_beta                  92.3670(10)
_cell_angle_gamma                 93.16
_cell_volume                      4745.37(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     123(2)
_cell_measurement_reflns_used     8006
_cell_measurement_theta_min       1.75
_cell_measurement_theta_max       24.75
_exptl_crystal_description        irregular
_exptl_crystal_colour             purple
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.13
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.264
_exptl_crystal_density_method     'not measures'
_exptl_crystal_F_000              1932
_exptl_absorpt_coefficient_mu     0.415
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.48813
_exptl_absorpt_correction_T_max   0.95624
_exptl_absorpt_process_details    'Blessing, 1995'
_diffrn_ambient_temperature       123(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Bruker SMART CCD'
_diffrn_measurement_method        \w-scans
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             30459
_diffrn_reflns_av_R_equivalents   0.0528
_diffrn_reflns_av_sigmaI/netI     0.0855
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          1.70
_diffrn_reflns_theta_max          24.70
_reflns_number_total              15270
_reflns_number_observed           8790
_reflns_observed_criterion        >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     'fixed'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          15270
_refine_ls_number_parameters      955
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0947
_refine_ls_R_factor_obs           0.0470
_refine_ls_wR_factor_all          0.1221
_refine_ls_wR_factor_obs          0.1067
_refine_ls_goodness_of_fit_all    0.903
_refine_ls_goodness_of_fit_obs    1.062
_refine_ls_restrained_S_all       0.903
_refine_ls_restrained_S_obs       1.062
_refine_ls_shift/esd_max          0.001
_refine_ls_shift/esd_mean         0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_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 .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Mo1 0.0117(2) 0.0118(2) 0.0174(3) 0.0023(2) 0.0002(2) 0.0019(2)
Mo2 0.0119(2) 0.0118(2) 0.0173(3) 0.0018(2) 0.0004(2) 0.0021(2)
P1 0.0161(7) 0.0141(6) 0.0185(8) 0.0026(5) 0.0002(6) 0.0011(5)
P2 0.0166(7) 0.0139(6) 0.0180(8) 0.0034(5) 0.0006(6) 0.0017(5)
Si1 0.0172(7) 0.0153(6) 0.0168(8) 0.0022(6) -0.0012(6) -0.0004(5)
Si2 0.0146(7) 0.0204(7) 0.0201(8) 0.0036(6) 0.0010(6) 0.0053(5)
Si3 0.0147(7) 0.0169(6) 0.0205(8) 0.0025(6) 0.0007(6) 0.0046(5)
Si4 0.0187(8) 0.0168(7) 0.0186(8) 0.0020(6) -0.0006(6) -0.0001(6)
B1 0.020(3) 0.013(3) 0.018(3) 0.005(2) 0.002(3) -0.003(2)
B2 0.017(3) 0.014(3) 0.026(4) 0.013(3) 0.002(3) 0.000(2)
N1 0.010(2) 0.018(2) 0.023(2) 0.002(2) 0.003(2) 0.003(2)
N2 0.011(2) 0.018(2) 0.014(2) 0.004(2) 0.003(2) 0.004(2)
O1 0.016(2) 0.015(2) 0.021(2) 0.0018(14) 0.001(2) 0.0012(13)
O2 0.017(2) 0.014(2) 0.018(2) 0.0009(13) 0.0009(15) 0.0012(13)
O3 0.023(2) 0.017(2) 0.024(2) 0.0057(14) 0.006(2) 0.0029(14)
O4 0.024(2) 0.015(2) 0.030(2) -0.0004(14) -0.010(2) 0.0047(14)
O5 0.016(2) 0.0097(15) 0.024(2) 0.0021(13) -0.004(2) 0.0022(13)
O6 0.018(2) 0.013(2) 0.017(2) -0.0002(14) -0.002(2) 0.0020(13)
O7 0.020(2) 0.013(2) 0.025(2) 0.0051(14) -0.005(2) 0.0040(13)
O8 0.020(2) 0.018(2) 0.023(2) 0.0061(14) 0.006(2) 0.0015(14)
O9 0.019(2) 0.015(2) 0.017(2) 0.0006(14) -0.001(2) 0.0044(13)
O10 0.016(2) 0.018(2) 0.022(2) -0.0010(14) 0.001(2) 0.0008(14)
O11 0.014(2) 0.029(2) 0.028(2) 0.001(2) -0.001(2) 0.0067(14)
O12 0.024(2) 0.019(2) 0.033(2) 0.012(2) -0.004(2) 0.0000(14)
O13 0.033(2) 0.024(2) 0.018(2) -0.005(2) 0.006(2) -0.005(2)
O14 0.023(2) 0.013(2) 0.021(2) 0.0062(14) 0.003(2) 0.0026(13)
O15 0.024(2) 0.022(2) 0.020(2) 0.0078(14) 0.001(2) 0.0036(14)
O16 0.021(2) 0.017(2) 0.028(2) 0.0010(14) 0.008(2) 0.0044(14)
O17 0.019(2) 0.029(2) 0.021(2) 0.0042(15) -0.001(2) 0.0090(14)
O18 0.017(2) 0.017(2) 0.019(2) -0.0002(14) -0.002(2) 0.0038(14)
O19 0.015(2) 0.023(2) 0.028(2) -0.0019(15) 0.000(2) 0.0017(14)
O20 0.016(2) 0.021(2) 0.014(2) 0.0007(14) -0.001(2) 0.0011(14)
O21 0.015(2) 0.023(2) 0.023(2) 0.0033(14) -0.0024(15) 0.0037(14)
O22 0.021(2) 0.019(2) 0.020(2) 0.0052(14) 0.004(2) 0.0023(14)
O23 0.019(2) 0.013(2) 0.032(2) 0.0068(14) 0.004(2) 0.0052(13)
O24 0.022(2) 0.027(2) 0.023(2) -0.002(2) 0.002(2) -0.0029(15)
O25 0.016(2) 0.017(2) 0.023(2) 0.0063(14) 0.001(2) 0.0006(13)
O26 0.021(2) 0.023(2) 0.032(2) 0.013(2) -0.005(2) -0.0004(14)
C1 0.017(3) 0.019(2) 0.030(3) -0.001(2) -0.006(2) -0.001(2)
C2 0.018(3) 0.018(2) 0.024(3) 0.001(2) -0.001(2) 0.006(2)
C3 0.019(3) 0.023(3) 0.036(3) -0.005(2) -0.005(2) 0.000(2)
C4 0.017(3) 0.015(2) 0.025(3) -0.001(2) -0.004(2) 0.003(2)
C5 0.016(3) 0.025(3) 0.022(3) 0.005(2) 0.003(2) 0.004(2)
C6 0.025(3) 0.041(3) 0.036(4) 0.012(3) 0.005(3) -0.002(2)
C7 0.020(3) 0.037(3) 0.033(3) 0.011(3) 0.004(3) 0.005(2)
C8 0.027(3) 0.035(3) 0.028(3) 0.000(3) 0.003(3) 0.005(2)
C9 0.033(3) 0.019(3) 0.033(3) 0.012(2) 0.000(3) 0.010(2)
C10 0.119(6) 0.030(3) 0.073(5) 0.014(3) -0.053(5) 0.006(4)
C11 0.057(4) 0.025(3) 0.098(6) 0.026(3) -0.020(4) -0.004(3)
C12 0.085(5) 0.029(3) 0.061(5) 0.011(3) 0.023(4) 0.014(3)
C13 0.028(3) 0.012(2) 0.036(3) 0.008(2) -0.003(3) 0.003(2)
C14 0.029(3) 0.028(3) 0.049(4) 0.011(3) -0.003(3) 0.012(2)
C15 0.044(4) 0.015(3) 0.061(4) 0.004(3) -0.015(3) 0.003(2)
C16 0.036(3) 0.046(3) 0.044(4) 0.028(3) 0.005(3) 0.007(3)
C17 0.017(3) 0.029(3) 0.023(3) 0.009(2) 0.007(2) 0.003(2)
C18 0.018(3) 0.028(3) 0.025(3) 0.005(2) -0.005(2) 0.003(2)
C19 0.025(3) 0.030(3) 0.027(3) 0.000(2) 0.006(3) 0.005(2)
C20 0.022(3) 0.043(3) 0.030(3) 0.015(3) 0.003(3) -0.007(2)
C21 0.020(3) 0.024(3) 0.019(3) 0.007(2) -0.005(2) 0.004(2)
C22 0.040(3) 0.032(3) 0.026(3) 0.010(2) 0.002(3) 0.004(2)
C23 0.023(3) 0.030(3) 0.035(3) 0.005(2) -0.009(3) 0.002(2)
C24 0.036(3) 0.025(3) 0.030(3) 0.000(2) -0.009(3) 0.010(2)
C25 0.034(3) 0.017(2) 0.020(3) -0.002(2) 0.003(2) 0.000(2)
C26 0.038(3) 0.032(3) 0.036(4) -0.011(3) 0.014(3) -0.004(3)
C27 0.044(3) 0.032(3) 0.027(3) -0.004(2) -0.004(3) 0.003(3)
C28 0.051(4) 0.024(3) 0.040(4) 0.001(2) -0.006(3) 0.006(3)
C29 0.027(3) 0.013(2) 0.023(3) 0.005(2) 0.003(3) -0.002(2)
C30 0.033(3) 0.023(3) 0.039(4) 0.017(2) 0.009(3) 0.009(2)
C31 0.043(4) 0.024(3) 0.035(4) 0.002(2) 0.003(3) -0.009(3)
C32 0.030(3) 0.020(3) 0.033(3) 0.005(2) 0.008(3) 0.000(2)
C33 0.022(3) 0.024(3) 0.029(3) 0.008(2) 0.001(2) -0.001(2)
C34 0.038(3) 0.033(3) 0.045(4) 0.015(3) 0.016(3) 0.006(3)
C35 0.035(3) 0.046(3) 0.027(3) 0.013(3) 0.008(3) 0.004(3)
C36 0.031(3) 0.032(3) 0.031(3) 0.003(2) 0.008(3) 0.008(2)
C37 0.026(3) 0.015(2) 0.036(3) 0.003(2) -0.001(3) 0.005(2)
C38 0.044(4) 0.025(3) 0.048(4) 0.005(3) 0.006(3) 0.016(3)
C39 0.046(4) 0.028(3) 0.030(3) 0.000(2) 0.000(3) -0.002(3)
C40 0.034(3) 0.026(3) 0.032(3) 0.005(2) 0.005(3) 0.001(2)
C41 0.023(3) 0.030(3) 0.026(3) 0.006(2) -0.007(2) 0.008(2)
C42 0.065(5) 0.045(4) 0.208(10) -0.024(5) -0.095(6) 0.013(4)
C43 0.045(4) 0.185(9) 0.033(4) 0.005(5) -0.001(3) 0.069(5)
C44 0.037(4) 0.173(8) 0.080(6) 0.080(6) -0.019(4) -0.006(5)
C45 0.019(3) 0.026(3) 0.022(3) 0.002(2) -0.003(2) 0.003(2)
C46 0.020(3) 0.058(4) 0.032(3) 0.002(3) -0.007(3) 0.010(3)
C47 0.024(3) 0.028(3) 0.054(4) 0.002(3) -0.003(3) 0.001(2)
C48 0.020(3) 0.034(3) 0.039(3) 0.004(3) -0.005(3) 0.006(2)
C49 0.019(3) 0.029(3) 0.033(3) 0.016(2) 0.006(2) 0.006(2)
C50 0.037(3) 0.036(3) 0.044(4) 0.021(3) 0.009(3) 0.001(3)
C51 0.030(3) 0.037(3) 0.041(4) 0.015(3) 0.011(3) 0.011(3)
C52 0.041(4) 0.047(3) 0.031(4) 0.011(3) -0.001(3) 0.000(3)
C53 0.024(3) 0.018(2) 0.031(3) 0.013(2) 0.002(2) 0.000(2)
C54 0.047(4) 0.039(3) 0.052(4) 0.030(3) -0.014(3) -0.009(3)
C55 0.041(3) 0.022(3) 0.053(4) 0.009(3) 0.006(3) 0.000(2)
C56 0.025(3) 0.025(3) 0.044(4) 0.015(2) 0.005(3) 0.001(2)
C57 0.034(3) 0.027(3) 0.022(3) -0.001(2) 0.008(3) 0.004(2)
C58 0.028(3) 0.035(3) 0.029(3) -0.001(2) 0.008(3) -0.007(2)
C59 0.069(5) 0.057(4) 0.036(4) -0.024(3) 0.022(4) -0.030(3)
C60 0.066(4) 0.046(4) 0.058(4) 0.020(3) 0.023(4) 0.031(3)
C61 0.019(3) 0.018(2) 0.026(3) 0.009(2) 0.005(2) 0.004(2)
C62 0.034(3) 0.028(3) 0.044(4) 0.003(3) -0.001(3) -0.009(3)
C63 0.023(3) 0.025(3) 0.035(3) 0.012(2) 0.008(3) 0.002(2)
C64 0.030(3) 0.027(3) 0.035(3) 0.013(2) 0.012(3) 0.011(2)
C65 0.020(3) 0.031(3) 0.033(3) 0.014(2) -0.006(3) 0.002(2)
C66 0.041(4) 0.072(4) 0.032(4) 0.022(3) 0.001(3) 0.012(3)
C67 0.035(3) 0.030(3) 0.070(5) 0.022(3) -0.023(3) -0.003(2)
C68 0.023(3) 0.029(3) 0.036(3) 0.005(2) -0.006(3) -0.003(2)