# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_NDN220622
_database_code_depnum_ccdc_archive 'CCDC 2365476'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H53 Mo P4, C24 H20 B'
_chemical_formula_sum            'C44 H66 B0 Mo N P4'
_chemical_formula_weight         828.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.9330(3)
_cell_length_b                   16.7804(4)
_cell_length_c                   19.2576(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.774(2)
_cell_angle_gamma                90
_cell_volume                     4479.61(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10414
_cell_measurement_theta_min      3.4850
_cell_measurement_theta_max      77.2240

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             1756

_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_min  0.77361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30591
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.1496
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.188
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_full        65.086
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7622
_reflns_number_gt                5143
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1736P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7622
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2800
_refine_ls_wR_factor_gt          0.2239
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.4486(5) 0.6330(5) 0.6145(4) 0.0440(17) Uani 1 1 d . . . . .
H3A H 0.430665 0.579077 0.596723 0.053 Uiso 1 1 calc R U . . .
H3B H 0.509415 0.648667 0.595640 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4633(5) 0.6317(5) 0.6935(4) 0.0464(17) Uani 1 1 d . . . . .
H4A H 0.491376 0.682959 0.710988 0.056 Uiso 1 1 calc R U . . .
H4B H 0.508813 0.588522 0.709359 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3671(5) 0.6435(5) 0.8204(4) 0.0510(18) Uani 1 1 d . . . . .
H6A H 0.423132 0.613328 0.842447 0.061 Uiso 1 1 calc R U . . .
H6B H 0.383606 0.700876 0.823351 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2804(6) 0.6284(5) 0.8614(4) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.225686 0.660742 0.841876 0.087 Uiso 1 1 calc R U . . .
H7B H 0.297107 0.642796 0.910464 0.087 Uiso 1 1 calc R U . . .
H7C H 0.262861 0.571823 0.858237 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3382(5) 0.5065(4) 0.7316(4) 0.0482(18) Uani 1 1 d . . . . .
H8A H 0.273135 0.491964 0.743882 0.058 Uiso 1 1 calc R U . . .
H8B H 0.344300 0.485606 0.684142 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4135(6) 0.4646(5) 0.7830(4) 0.059(2) Uani 1 1 d . . . . .
H9A H 0.478195 0.483483 0.775262 0.089 Uiso 1 1 calc R U . . .
H9B H 0.409750 0.406916 0.775482 0.089 Uiso 1 1 calc R U . . .
H9C H 0.400693 0.476856 0.830940 0.089 Uiso 1 1 calc R U . . .
C10 C 0.4197(6) 0.7988(4) 0.5878(5) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.372203 0.842561 0.580047 0.068 Uiso 1 1 calc R U . . .
H10B H 0.452459 0.805408 0.635501 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4948(6) 0.8095(5) 0.5365(5) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.462475 0.812993 0.488929 0.095 Uiso 1 1 calc R U . . .
H11B H 0.538888 0.763883 0.539758 0.095 Uiso 1 1 calc R U . . .
H11C H 0.531277 0.858559 0.547571 0.095 Uiso 1 1 calc R U . . .
C12 C 0.3288(6) 0.6871(5) 0.4917(4) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.289411 0.731925 0.471108 0.063 Uiso 1 1 calc R U . . .
H12B H 0.391063 0.688106 0.470990 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2778(6) 0.6103(5) 0.4706(5) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.272752 0.604789 0.419714 0.094 Uiso 1 1 calc R U . . .
H13B H 0.213047 0.610772 0.486302 0.094 Uiso 1 1 calc R U . . .
H13C H 0.314484 0.565272 0.492161 0.094 Uiso 1 1 calc R U . . .
C15 C -0.0225(5) 0.7462(5) 0.6138(5) 0.064(2) Uani 1 1 d . . . . .
H15A H -0.019137 0.753506 0.563067 0.076 Uiso 1 1 calc R U . . .
H15B H -0.090982 0.739534 0.622072 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0201(6) 0.8191(5) 0.6536(6) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.008787 0.815084 0.703398 0.078 Uiso 1 1 calc R U . . .
H16B H -0.011782 0.868168 0.634207 0.078 Uiso 1 1 calc R U . . .
C18A C 0.1869(14) 0.8928(12) 0.7228(13) 0.066(3) Uani 0.53 1 d . . P A 1
H18A H 0.147040 0.941714 0.717931 0.080 Uiso 0.53 1 calc R U P A 1
H18B H 0.172612 0.865754 0.766292 0.080 Uiso 0.53 1 calc R U P A 1
C19A C 0.2951(12) 0.9172(9) 0.7301(10) 0.066(3) Uani 0.53 1 d . . P A 1
H19A H 0.335338 0.869222 0.732172 0.100 Uiso 0.53 1 calc R U P A 1
H19B H 0.309644 0.948237 0.773001 0.100 Uiso 0.53 1 calc R U P A 1
H19C H 0.308386 0.949540 0.689821 0.100 Uiso 0.53 1 calc R U P A 1
C20A C 0.159(2) 0.8794(15) 0.5743(13) 0.063(3) Uani 0.53 1 d . . P A 1
H20A H 0.227879 0.890397 0.571265 0.076 Uiso 0.53 1 calc R U P A 1
H20B H 0.135446 0.846941 0.533115 0.076 Uiso 0.53 1 calc R U P A 1
C21A C 0.1062(13) 0.9570(10) 0.5690(11) 0.063(3) Uani 0.53 1 d . . P A 1
H21A H 0.037125 0.947574 0.571047 0.095 Uiso 0.53 1 calc R U P A 1
H21B H 0.116281 0.982745 0.524655 0.095 Uiso 0.53 1 calc R U P A 1
H21C H 0.130749 0.991540 0.607798 0.095 Uiso 0.53 1 calc R U P A 1
C18B C 0.2000(17) 0.9125(12) 0.6876(13) 0.066(3) Uani 0.47 1 d . . P A 2
H18C H 0.266806 0.921216 0.676094 0.080 Uiso 0.47 1 calc R U P A 2
H18D H 0.160703 0.959931 0.673022 0.080 Uiso 0.47 1 calc R U P A 2
C19B C 0.1982(16) 0.8972(12) 0.7643(12) 0.066(3) Uani 0.47 1 d . . P A 2
H19D H 0.131433 0.889698 0.774801 0.100 Uiso 0.47 1 calc R U P A 2
H19E H 0.226530 0.942740 0.790870 0.100 Uiso 0.47 1 calc R U P A 2
H19F H 0.235643 0.849058 0.777421 0.100 Uiso 0.47 1 calc R U P A 2
C20B C 0.158(2) 0.8673(18) 0.5490(15) 0.063(3) Uani 0.47 1 d . . P A 2
H20C H 0.225393 0.882777 0.544973 0.076 Uiso 0.47 1 calc R U P A 2
H20D H 0.141588 0.823587 0.515302 0.076 Uiso 0.47 1 calc R U P A 2
C21B C 0.0927(15) 0.9393(11) 0.5266(12) 0.063(3) Uani 0.47 1 d . . P A 2
H21D H 0.026525 0.928297 0.536933 0.095 Uiso 0.47 1 calc R U P A 2
H21E H 0.093509 0.948421 0.476437 0.095 Uiso 0.47 1 calc R U P A 2
H21F H 0.116897 0.986770 0.552340 0.095 Uiso 0.47 1 calc R U P A 2
C22 C -0.0145(6) 0.6309(7) 0.7205(5) 0.068(3) Uani 1 1 d . . . . .
H22A H -0.004871 0.674031 0.755560 0.082 Uiso 1 1 calc R U . . .
H22B H -0.084589 0.626613 0.706309 0.082 Uiso 1 1 calc R U . . .
C23 C 0.0208(7) 0.5524(6) 0.7546(5) 0.073(3) Uani 1 1 d . . . . .
H23A H 0.013150 0.509476 0.719961 0.109 Uiso 1 1 calc R U . . .
H23B H -0.017241 0.540127 0.793339 0.109 Uiso 1 1 calc R U . . .
H23C H 0.088964 0.557423 0.772191 0.109 Uiso 1 1 calc R U . . .
C24 C 0.0116(5) 0.5814(5) 0.5790(4) 0.0520(19) Uani 1 1 d . . . . .
H24A H 0.031624 0.599388 0.533707 0.062 Uiso 1 1 calc R U . . .
H24B H 0.048651 0.532498 0.592464 0.062 Uiso 1 1 calc R U . . .
C25 C -0.0953(5) 0.5593(5) 0.5681(4) 0.058(2) Uani 1 1 d . . . . .
H25A H -0.105630 0.520119 0.530352 0.087 Uiso 1 1 calc R U . . .
H25B H -0.133572 0.607131 0.555754 0.087 Uiso 1 1 calc R U . . .
H25C H -0.115191 0.536406 0.611247 0.087 Uiso 1 1 calc R U . . .
C26 C 0.6666(6) 0.7940(5) 0.8880(4) 0.0514(19) Uani 1 1 d . . . . .
C27 C 0.6878(7) 0.8444(5) 0.9463(5) 0.063(2) Uani 1 1 d . . . . .
H27 H 0.748784 0.839244 0.972866 0.076 Uiso 1 1 calc R U . . .
C28 C 0.6237(7) 0.9010(5) 0.9665(5) 0.066(2) Uani 1 1 d . . . . .
H28 H 0.640711 0.932758 1.006638 0.080 Uiso 1 1 calc R U . . .
C29 C 0.5357(7) 0.9113(5) 0.9285(5) 0.068(3) Uani 1 1 d . . . . .
H29 H 0.492030 0.950843 0.941377 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5122(6) 0.8629(5) 0.8714(5) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.451421 0.868855 0.844696 0.076 Uiso 1 1 calc R U . . .
C31 C 0.5766(6) 0.8059(5) 0.8527(5) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.557749 0.773131 0.813421 0.069 Uiso 1 1 calc R U . . .
C33 C 0.7270(5) 0.7062(4) 0.7860(4) 0.0438(17) Uani 1 1 d . . . . .
C34 C 0.7226(5) 0.7728(5) 0.7400(4) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.726221 0.824865 0.759363 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7134(5) 0.7645(6) 0.6679(4) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.709456 0.810640 0.639238 0.076 Uiso 1 1 calc R U . . .
C36 C 0.7097(5) 0.6901(6) 0.6376(5) 0.059(2) Uani 1 1 d . . . . .
H36 H 0.702599 0.684648 0.588251 0.070 Uiso 1 1 calc R U . . .
C37 C 0.7166(5) 0.6234(6) 0.6800(4) 0.060(2) Uani 1 1 d . . . . .
H37 H 0.714904 0.571685 0.659795 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7260(5) 0.6319(5) 0.7526(4) 0.0537(19) Uani 1 1 d . . . . .
H38 H 0.731896 0.585192 0.780624 0.064 Uiso 1 1 calc R U . . .
C39 C 0.7095(5) 0.6462(5) 0.9162(4) 0.0465(17) Uani 1 1 d . . . . .
C40 C 0.6335(5) 0.5951(5) 0.8936(4) 0.0478(18) Uani 1 1 d . . . . .
H40 H 0.600480 0.603452 0.848564 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6039(5) 0.5329(5) 0.9335(4) 0.0510(18) Uani 1 1 d . . . . .
H41 H 0.552115 0.499477 0.915636 0.061 Uiso 1 1 calc R U . . .
C42 C 0.6496(5) 0.5194(5) 0.9994(4) 0.0507(19) Uani 1 1 d . . . . .
H42 H 0.630468 0.476124 1.026629 0.061 Uiso 1 1 calc R U . . .
C43 C 0.7236(5) 0.5696(5) 1.0256(4) 0.0516(19) Uani 1 1 d . . . . .
H43 H 0.754446 0.561738 1.071364 0.062 Uiso 1 1 calc R U . . .
C44 C 0.7526(5) 0.6316(5) 0.9843(4) 0.0505(19) Uani 1 1 d . . . . .
H44 H 0.803475 0.665435 1.002936 0.061 Uiso 1 1 calc R U . . .
C45 C 0.8552(5) 0.7450(5) 0.8858(4) 0.0508(18) Uani 1 1 d . . . . .
C46 C 0.8913(7) 0.8219(5) 0.8811(5) 0.061(2) Uani 1 1 d . . . . .
H46 H 0.846879 0.864823 0.874168 0.073 Uiso 1 1 calc R U . . .
C47 C 0.9910(7) 0.8392(6) 0.8860(5) 0.066(2) Uani 1 1 d . . . . .
H47 H 1.012704 0.892723 0.883765 0.080 Uiso 1 1 calc R U . . .
C48 C 1.0557(6) 0.7782(6) 0.8942(5) 0.068(2) Uani 1 1 d . . . . .
H48 H 1.122883 0.789110 0.896435 0.082 Uiso 1 1 calc R U . . .
C49 C 1.0238(6) 0.7000(6) 0.8991(5) 0.066(2) Uani 1 1 d . . . . .
H49 H 1.068717 0.657342 0.905228 0.080 Uiso 1 1 calc R U . . .
C50 C 0.9248(6) 0.6853(5) 0.8950(4) 0.056(2) Uani 1 1 d . . . . .
H50 H 0.903782 0.631780 0.898732 0.067 Uiso 1 1 calc R U . . .
Mo1 Mo 0.21836(4) 0.68874(3) 0.65936(3) 0.0423(3) Uani 1 1 d . . . . .
H101 H 0.171(6) 0.699(4) 0.582(4) 0.051 Uiso 1 1 d . U . . .
H102 H 0.298(5) 0.748(4) 0.702(4) 0.051 Uiso 1 1 d . U . . .
H103 H 0.194(5) 0.609(4) 0.694(4) 0.051 Uiso 1 1 d . U . . .
H104 H 0.228(5) 0.604(4) 0.619(4) 0.051 Uiso 1 1 d . U . . .
H105 H 0.190(5) 0.720(4) 0.736(4) 0.051 Uiso 1 1 d . U . . .
P2 P 0.35272(13) 0.70417(11) 0.58528(11) 0.0436(5) Uani 1 1 d . . . . .
P5 P 0.34645(12) 0.61518(11) 0.72879(10) 0.0446(5) Uani 1 1 d . . . . .
P14 P 0.04642(13) 0.65840(14) 0.64422(11) 0.0518(5) Uani 1 1 d . . . . .
P17 P 0.14947(15) 0.82418(13) 0.64563(16) 0.0650(7) Uani 1 1 d . . . . .
B1 B 0.7398(6) 0.7230(6) 0.8702(5) 0.050(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 C4 1.516(10) . ?
C3 P2 1.838(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 P5 1.847(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.530(10) . ?
C6 P5 1.821(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.539(11) . ?
C8 P5 1.828(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.521(11) . ?
C10 P2 1.840(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.508(12) . ?
C12 P2 1.823(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.531(12) . ?
C15 P14 1.823(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 P17 1.826(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18A C19A 1.55(3) . ?
C18A P17 1.91(2) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.49(3) . ?
C20A P17 1.67(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C18B C19B 1.50(3) . ?
C18B P17 1.80(2) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.54(3) . ?
C20B P17 2.01(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 C23 1.530(13) . ?
C22 P14 1.828(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.528(10) . ?
C24 P14 1.833(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.381(12) . ?
C26 C27 1.413(12) . ?
C26 B1 1.627(12) . ?
C27 C28 1.386(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C38 1.403(11) . ?
C33 C34 1.423(11) . ?
C33 B1 1.637(12) . ?
C34 C35 1.388(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.397(11) . ?
C39 C44 1.409(11) . ?
C39 B1 1.643(12) . ?
C40 C41 1.384(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(11) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.392(11) . ?
C45 C46 1.393(11) . ?
C45 B1 1.647(12) . ?
C46 C47 1.413(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(12) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
Mo1 P14 2.4378(19) . ?
Mo1 P5 2.453(2) . ?
Mo1 P17 2.471(2) . ?
Mo1 P2 2.4787(18) . ?
Mo1 H101 1.59(8) . ?
Mo1 H102 1.65(7) . ?
Mo1 H103 1.55(7) . ?
Mo1 H104 1.63(7) . ?
Mo1 H105 1.65(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 P2 109.7(5) . . ?
C4 C3 H3A 109.7 . . ?
P2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
P2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 P5 109.7(5) . . ?
C3 C4 H4A 109.7 . . ?
P5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
P5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C7 C6 P5 113.6(6) . . ?
C7 C6 H6A 108.8 . . ?
P5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
P5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P5 115.7(6) . . ?
C9 C8 H8A 108.4 . . ?
P5 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
P5 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P2 117.7(6) . . ?
C11 C10 H10A 107.9 . . ?
P2 C10 H10A 107.9 . . ?
C11 C10 H10B 107.9 . . ?
P2 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P2 115.7(6) . . ?
C13 C12 H12A 108.3 . . ?
P2 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
P2 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C15 P14 108.7(6) . . ?
C16 C15 H15A 110.0 . . ?
P14 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
P14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 P17 109.3(6) . . ?
C15 C16 H16A 109.8 . . ?
P17 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
P17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C19A C18A P17 114.5(14) . . ?
C19A C18A H18A 108.6 . . ?
P17 C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
P17 C18A H18B 108.6 . . ?
H18A C18A H18B 107.6 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A P17 117.6(15) . . ?
C21A C20A H20A 107.9 . . ?
P17 C20A H20A 107.9 . . ?
C21A C20A H20B 107.9 . . ?
P17 C20A H20B 107.9 . . ?
H20A C20A H20B 107.2 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19B C18B P17 104.9(16) . . ?
C19B C18B H18C 110.8 . . ?
P17 C18B H18C 110.8 . . ?
C19B C18B H18D 110.8 . . ?
P17 C18B H18D 110.8 . . ?
H18C C18B H18D 108.8 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B P17 117.0(16) . . ?
C21B C20B H20C 108.0 . . ?
P17 C20B H20C 108.0 . . ?
C21B C20B H20D 108.0 . . ?
P17 C20B H20D 108.0 . . ?
H20C C20B H20D 107.3 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22 P14 114.0(6) . . ?
C23 C22 H22A 108.7 . . ?
P14 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
P14 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P14 116.9(5) . . ?
C25 C24 H24A 108.1 . . ?
P14 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
P14 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 114.3(8) . . ?
C31 C26 B1 124.1(8) . . ?
C27 C26 B1 121.4(8) . . ?
C28 C27 C26 122.9(10) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C29 C28 C27 120.2(9) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 118.5(8) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 120.4(9) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 123.6(9) . . ?
C26 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
C38 C33 C34 114.5(7) . . ?
C38 C33 B1 127.0(7) . . ?
C34 C33 B1 118.4(7) . . ?
C35 C34 C33 122.6(8) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C36 C35 C34 120.7(9) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.1(8) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 120.1(9) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 123.0(8) . . ?
C37 C38 H38 118.5 . . ?
C33 C38 H38 118.5 . . ?
C40 C39 C44 115.0(7) . . ?
C40 C39 B1 122.8(7) . . ?
C44 C39 B1 122.0(7) . . ?
C41 C40 C39 123.3(7) . . ?
C41 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C42 C41 C40 119.9(8) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 119.6(7) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C44 119.6(7) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C39 122.7(7) . . ?
C43 C44 H44 118.7 . . ?
C39 C44 H44 118.7 . . ?
C50 C45 C46 115.0(7) . . ?
C50 C45 B1 121.1(7) . . ?
C46 C45 B1 123.3(7) . . ?
C45 C46 C47 123.0(9) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 H46 118.5 . . ?
C48 C47 C46 119.2(9) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.3(8) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 118.9(9) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C45 C50 C49 123.5(8) . . ?
C45 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
P14 Mo1 P5 127.77(7) . . ?
P14 Mo1 P17 79.21(8) . . ?
P5 Mo1 P17 140.78(8) . . ?
P14 Mo1 P2 137.98(7) . . ?
P5 Mo1 P2 79.41(6) . . ?
P17 Mo1 P2 98.63(7) . . ?
P14 Mo1 H101 66(3) . . ?
P5 Mo1 H101 142(3) . . ?
P17 Mo1 H101 71(2) . . ?
P2 Mo1 H101 73(3) . . ?
P14 Mo1 H102 142(2) . . ?
P5 Mo1 H102 68(2) . . ?
P17 Mo1 H102 74(2) . . ?
P2 Mo1 H102 73(3) . . ?
H101 Mo1 H102 126(4) . . ?
P14 Mo1 H103 67(3) . . ?
P5 Mo1 H103 61(3) . . ?
P17 Mo1 H103 138(3) . . ?
P2 Mo1 H103 124(3) . . ?
H101 Mo1 H103 115(4) . . ?
H102 Mo1 H103 119(4) . . ?
P14 Mo1 H104 83(2) . . ?
P5 Mo1 H104 75(2) . . ?
P17 Mo1 H104 143(3) . . ?
P2 Mo1 H104 73(3) . . ?
H101 Mo1 H104 72(3) . . ?
H102 Mo1 H104 133(4) . . ?
H103 Mo1 H104 59(4) . . ?
P14 Mo1 H105 81(2) . . ?
P5 Mo1 H105 84(3) . . ?
P17 Mo1 H105 71(3) . . ?
P2 Mo1 H105 138(2) . . ?
H101 Mo1 H105 134(4) . . ?
H102 Mo1 H105 65(4) . . ?
H103 Mo1 H105 78(4) . . ?
H104 Mo1 H105 138(4) . . ?
C12 P2 C3 104.8(3) . . ?
C12 P2 C10 101.7(4) . . ?
C3 P2 C10 101.6(4) . . ?
C12 P2 Mo1 118.7(3) . . ?
C3 P2 Mo1 108.9(2) . . ?
C10 P2 Mo1 119.0(3) . . ?
C6 P5 C8 103.7(4) . . ?
C6 P5 C4 104.9(3) . . ?
C8 P5 C4 102.8(3) . . ?
C6 P5 Mo1 115.6(3) . . ?
C8 P5 Mo1 118.2(2) . . ?
C4 P5 Mo1 110.1(2) . . ?
C15 P14 C22 101.0(4) . . ?
C15 P14 C24 104.8(4) . . ?
C22 P14 C24 105.1(4) . . ?
C15 P14 Mo1 110.4(3) . . ?
C22 P14 Mo1 119.1(3) . . ?
C24 P14 Mo1 114.7(2) . . ?
C20A P17 C16 104.6(11) . . ?
C18B P17 C16 110.2(8) . . ?
C20A P17 C18A 105.5(11) . . ?
C16 P17 C18A 99.0(7) . . ?
C18B P17 C20B 93.7(11) . . ?
C16 P17 C20B 104.0(11) . . ?
C20A P17 Mo1 122.5(8) . . ?
C18B P17 Mo1 125.5(7) . . ?
C16 P17 Mo1 108.9(3) . . ?
C18A P17 Mo1 113.5(7) . . ?
C20B P17 Mo1 111.9(8) . . ?
C26 B1 C33 109.1(7) . . ?
C26 B1 C39 105.1(6) . . ?
C33 B1 C39 113.0(7) . . ?
C26 B1 C45 114.8(7) . . ?
C33 B1 C45 103.1(6) . . ?
C39 B1 C45 112.1(7) . . ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.159




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

data_NQNMnH
_database_code_depnum_ccdc_archive 'CCDC 2365557'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H49 Mo O2 P4, C24 H20 B'
_chemical_formula_sum            'C46 H69 B Mo O2 P4'
_chemical_formula_weight         884.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.5133(2)
_cell_length_b                   18.8557(2)
_cell_length_c                   22.6970(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.3540(10)
_cell_angle_gamma                90
_cell_volume                     9084.57(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    85853
_cell_measurement_theta_min      3.5570
_cell_measurement_theta_max      76.5050

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             3744

_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.958
_exptl_absorpt_correction_T_min  0.43232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000




_diffrn_measurement_method       ?

_diffrn_reflns_number            162235
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.064
_diffrn_reflns_theta_max         70.071
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17141
_reflns_number_gt                15649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+8.3315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17141
_refine_ls_number_parameters     1000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.78421(9) 0.66946(11) 0.47631(8) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.99063(11) 0.78755(12) 0.55093(9) 0.0285(5) Uani 1 1 d . . . . .
H5 H 1.017842 0.768595 0.525856 0.034 Uiso 1 1 calc R U . . .
C2 C 0.74308(9) 0.46666(11) 0.50933(8) 0.0214(4) Uani 1 1 d . . . . .
C6 C 1.01322(10) 0.79927(11) 0.61139(9) 0.0234(4) Uani 1 1 d . . . . .
H6 H 1.055910 0.788088 0.626419 0.028 Uiso 1 1 calc R U . . .
C3 C 0.28107(9) 0.67595(11) -0.01281(8) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.26065(9) 0.46933(11) 0.02545(9) 0.0241(4) Uani 1 1 d . . . . .
C7 C 0.32154(11) 0.61631(15) 0.16530(9) 0.0375(6) Uani 1 1 d . . . . .
H7A H 0.314227 0.651305 0.195957 0.045 Uiso 1 1 calc R U . . .
H7B H 0.335885 0.571553 0.185950 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2050(3) 0.5392(3) 0.1545(2) 0.0383(7) Uani 0.56 1 d . . P A 1
H10A H 0.161035 0.556668 0.148969 0.046 Uiso 0.56 1 calc R U P A 1
H10B H 0.203724 0.493816 0.132370 0.046 Uiso 0.56 1 calc R U P A 1
C12 C 0.2202(2) 0.5202(3) 0.21698(18) 0.0383(7) Uani 0.56 1 d . . P A 1
H12A H 0.265976 0.515063 0.228029 0.057 Uiso 0.56 1 calc R U P A 1
H12B H 0.199736 0.475184 0.223826 0.057 Uiso 0.56 1 calc R U P A 1
H12C H 0.205310 0.557406 0.241375 0.057 Uiso 0.56 1 calc R U P A 1
C12B C 0.2339(3) 0.4744(3) 0.1712(2) 0.0383(7) Uani 0.44 1 d . . P A 2
H12D H 0.247039 0.438877 0.144155 0.057 Uiso 0.44 1 calc R U P A 2
H12E H 0.200296 0.454667 0.190697 0.057 Uiso 0.44 1 calc R U P A 2
H12F H 0.269878 0.487337 0.201473 0.057 Uiso 0.44 1 calc R U P A 2
C10B C 0.2185(3) 0.5158(4) 0.1487(3) 0.0383(7) Uani 0.44 1 d . . P A 2
H10C H 0.189009 0.535541 0.173701 0.046 Uiso 0.44 1 calc R U P A 2
H10D H 0.191034 0.494426 0.114064 0.046 Uiso 0.44 1 calc R U P A 2
C17 C 0.37269(10) 0.64387(12) 0.13211(9) 0.0267(4) Uani 1 1 d . . . . .
H17A H 0.414095 0.642683 0.158547 0.032 Uiso 1 1 calc R U . . .
H17B H 0.363558 0.693464 0.119219 0.032 Uiso 1 1 calc R U . . .
C18 C 0.19867(11) 0.67619(15) 0.12833(12) 0.0445(7) Uani 1 1 d . . . . .
H18A H 0.156698 0.671721 0.103225 0.053 Uiso 1 1 calc R U . . .
H18B H 0.192526 0.674747 0.170606 0.053 Uiso 1 1 calc R U . . .
C19 C 0.22653(13) 0.74776(15) 0.11610(14) 0.0517(7) Uani 1 1 d . . . . .
H19A H 0.267127 0.753915 0.142262 0.077 Uiso 1 1 calc R U . . .
H19B H 0.197672 0.785588 0.123841 0.077 Uiso 1 1 calc R U . . .
H19C H 0.232734 0.749915 0.074307 0.077 Uiso 1 1 calc R U . . .
C27 C 0.67385(9) 0.54148(11) 0.34763(9) 0.0229(4) Uani 1 1 d . . . . .
H27A H 0.674842 0.547008 0.304419 0.027 Uiso 1 1 calc R U . . .
H27B H 0.652259 0.496335 0.353715 0.027 Uiso 1 1 calc R U . . .
C28 C 0.63852(10) 0.60346(12) 0.37004(9) 0.0283(5) Uani 1 1 d . . . . .
H28A H 0.593629 0.601983 0.351374 0.034 Uiso 1 1 calc R U . . .
H28B H 0.656682 0.648871 0.359017 0.034 Uiso 1 1 calc R U . . .
C29 C 0.12966(9) 0.54059(11) -0.09548(9) 0.0231(4) Uani 1 1 d . . . . .
H29A H 0.131778 0.488895 -0.087802 0.028 Uiso 1 1 calc R U . . .
H29B H 0.086128 0.552673 -0.114188 0.028 Uiso 1 1 calc R U . . .
C30 C 0.17572(9) 0.56103(11) -0.13691(9) 0.0234(4) Uani 1 1 d . . . . .
H30A H 0.169490 0.611335 -0.148939 0.028 Uiso 1 1 calc R U . . .
H30B H 0.168270 0.531393 -0.173382 0.028 Uiso 1 1 calc R U . . .
C31 C 0.95609(9) 0.80931(10) 0.76534(8) 0.0189(4) Uani 1 1 d . . . . .
C32 C 0.91177(9) 0.75623(10) 0.74726(9) 0.0207(4) Uani 1 1 d . . . . .
H32 H 0.904402 0.742581 0.706423 0.025 Uiso 1 1 calc R U . . .
C33 C 0.87785(9) 0.72239(11) 0.78656(9) 0.0241(4) Uani 1 1 d . . . . .
H33 H 0.848269 0.686494 0.772141 0.029 Uiso 1 1 calc R U . . .
C34 C 0.88697(10) 0.74072(11) 0.84639(9) 0.0253(4) Uani 1 1 d . . . . .
H34 H 0.863686 0.718149 0.873236 0.030 Uiso 1 1 calc R U . . .
C35 C 0.93108(9) 0.79299(11) 0.86628(9) 0.0246(4) Uani 1 1 d . . . . .
H35 H 0.938301 0.806160 0.907222 0.029 Uiso 1 1 calc R U . . .
C36 C 0.96455(9) 0.82600(11) 0.82668(9) 0.0222(4) Uani 1 1 d . . . . .
H36 H 0.994469 0.861375 0.841536 0.027 Uiso 1 1 calc R U . . .
C38 C 0.97563(9) 0.82674(10) 0.65069(9) 0.0199(4) Uani 1 1 d . . . . .
C39 C 0.91342(10) 0.84262(11) 0.62497(9) 0.0238(4) Uani 1 1 d . . . . .
H39 H 0.885995 0.862031 0.649626 0.029 Uiso 1 1 calc R U . . .
C40 C 0.89012(10) 0.83111(11) 0.56474(9) 0.0275(4) Uani 1 1 d . . . . .
H40 H 0.847547 0.842291 0.549237 0.033 Uiso 1 1 calc R U . . .
C41 C 0.92903(11) 0.80338(11) 0.52751(9) 0.0292(5) Uani 1 1 d . . . . .
H41 H 0.913480 0.795389 0.486430 0.035 Uiso 1 1 calc R U . . .
C43 C 1.07175(9) 0.81416(10) 0.74511(8) 0.0202(4) Uani 1 1 d . . . . .
C44 C 1.08685(9) 0.74328(11) 0.73494(9) 0.0225(4) Uani 1 1 d . . . . .
H44 H 1.055563 0.713915 0.712772 0.027 Uiso 1 1 calc R U . . .
C45 C 1.14559(10) 0.71427(11) 0.75591(9) 0.0260(4) Uani 1 1 d . . . . .
H45 H 1.154175 0.666466 0.746744 0.031 Uiso 1 1 calc R U . . .
C46 C 1.19178(10) 0.75468(12) 0.79017(10) 0.0324(5) Uani 1 1 d . . . . .
H46 H 1.232052 0.735064 0.804594 0.039 Uiso 1 1 calc R U . . .
C47 C 1.17806(11) 0.82422(13) 0.80294(12) 0.0390(6) Uani 1 1 d . . . . .
H47 H 1.208649 0.852323 0.827359 0.047 Uiso 1 1 calc R U . . .
C48 C 1.11926(10) 0.85311(12) 0.77997(10) 0.0299(5) Uani 1 1 d . . . . .
H48 H 1.111304 0.901299 0.788449 0.036 Uiso 1 1 calc R U . . .
C49 C 1.00116(9) 0.93297(10) 0.72453(8) 0.0188(4) Uani 1 1 d . . . . .
C50 C 1.04091(10) 0.97098(11) 0.69238(9) 0.0260(4) Uani 1 1 d . . . . .
H50 H 1.066835 0.945157 0.669841 0.031 Uiso 1 1 calc R U . . .
C51 C 1.04394(10) 1.04435(11) 0.69212(10) 0.0276(4) Uani 1 1 d . . . . .
H51 H 1.072115 1.067553 0.670267 0.033 Uiso 1 1 calc R U . . .
C52 C 1.00614(10) 1.08417(11) 0.72355(9) 0.0231(4) Uani 1 1 d . . . . .
H52 H 1.008191 1.134500 0.723748 0.028 Uiso 1 1 calc R U . . .
C53 C 0.96526(9) 1.04868(11) 0.75469(9) 0.0227(4) Uani 1 1 d . . . . .
H53 H 0.938380 1.074960 0.775920 0.027 Uiso 1 1 calc R U . . .
C54 C 0.96325(9) 0.97485(10) 0.75512(8) 0.0201(4) Uani 1 1 d . . . . .
H54 H 0.934982 0.952018 0.777099 0.024 Uiso 1 1 calc R U . . .
C55 C 0.88634(10) 0.47261(12) 0.59120(9) 0.0293(5) Uani 1 1 d . . . . .
H55A H 0.922607 0.478673 0.623740 0.035 Uiso 1 1 calc R U . . .
H55B H 0.852173 0.449554 0.608620 0.035 Uiso 1 1 calc R U . . .
C56 C 0.90599(12) 0.42286(13) 0.54482(11) 0.0385(6) Uani 1 1 d . . . . .
H56A H 0.870246 0.415098 0.512756 0.058 Uiso 1 1 calc R U . . .
H56B H 0.919428 0.377406 0.563637 0.058 Uiso 1 1 calc R U . . .
H56C H 0.940964 0.444006 0.528166 0.058 Uiso 1 1 calc R U . . .
C57 C 0.12842(10) 0.68138(11) -0.04559(10) 0.0283(5) Uani 1 1 d . . . . .
H57A H 0.126381 0.707874 -0.008298 0.034 Uiso 1 1 calc R U . . .
H57B H 0.162579 0.702800 -0.064112 0.034 Uiso 1 1 calc R U . . .
C58 C 0.06636(10) 0.69296(13) -0.08783(11) 0.0341(5) Uani 1 1 d . . . . .
H58A H 0.069297 0.672406 -0.126935 0.051 Uiso 1 1 calc R U . . .
H58B H 0.057888 0.743915 -0.092245 0.051 Uiso 1 1 calc R U . . .
H58C H 0.032065 0.669990 -0.071394 0.051 Uiso 1 1 calc R U . . .
C59 C 0.42241(9) 0.31465(11) 0.25235(8) 0.0222(4) Uani 1 1 d . . . . .
C60 C 0.37185(10) 0.34814(12) 0.21666(10) 0.0309(5) Uani 1 1 d . . . . .
H60 H 0.378756 0.392985 0.199786 0.037 Uiso 1 1 calc R U . . .
C61 C 0.31132(11) 0.31845(13) 0.20465(11) 0.0356(5) Uani 1 1 d . . . . .
H61 H 0.278419 0.343073 0.179925 0.043 Uiso 1 1 calc R U . . .
C62 C 0.29943(10) 0.25347(12) 0.22871(10) 0.0293(5) Uani 1 1 d . . . . .
H62 H 0.258435 0.233310 0.221218 0.035 Uiso 1 1 calc R U . . .
C63 C 0.34845(10) 0.21837(11) 0.26391(9) 0.0256(4) Uani 1 1 d . . . . .
H63 H 0.341233 0.173398 0.280415 0.031 Uiso 1 1 calc R U . . .
C64 C 0.40812(9) 0.24846(11) 0.27528(9) 0.0230(4) Uani 1 1 d . . . . .
H64 H 0.440793 0.223119 0.299685 0.028 Uiso 1 1 calc R U . . .
C66 C 0.53036(9) 0.33796(10) 0.33268(8) 0.0190(4) Uani 1 1 d . . . . .
C67 C 0.59525(9) 0.35091(10) 0.34763(9) 0.0215(4) Uani 1 1 d . . . . .
H67 H 0.618214 0.361859 0.316417 0.026 Uiso 1 1 calc R U . . .
C68 C 0.62752(9) 0.34853(11) 0.40566(9) 0.0230(4) Uani 1 1 d . . . . .
H68 H 0.671733 0.356309 0.413243 0.028 Uiso 1 1 calc R U . . .
C69 C 0.59536(9) 0.33479(11) 0.45270(9) 0.0227(4) Uani 1 1 d . . . . .
H69 H 0.617049 0.333082 0.492623 0.027 Uiso 1 1 calc R U . . .
C70 C 0.53109(10) 0.32366(11) 0.44018(9) 0.0254(4) Uani 1 1 d . . . . .
H70 H 0.508204 0.314915 0.471883 0.031 Uiso 1 1 calc R U . . .
C71 C 0.49944(9) 0.32515(10) 0.38135(9) 0.0221(4) Uani 1 1 d . . . . .
H71 H 0.455250 0.317163 0.374099 0.027 Uiso 1 1 calc R U . . .
C72 C 0.49731(9) 0.43094(11) 0.25028(8) 0.0210(4) Uani 1 1 d . . . . .
C73 C 0.54300(9) 0.46399(11) 0.22200(9) 0.0237(4) Uani 1 1 d . . . . .
H73 H 0.570684 0.435223 0.203672 0.028 Uiso 1 1 calc R U . . .
C74 C 0.54920(10) 0.53746(12) 0.21984(9) 0.0282(5) Uani 1 1 d . . . . .
H74 H 0.581484 0.557546 0.201112 0.034 Uiso 1 1 calc R U . . .
C75 C 0.50900(10) 0.58150(12) 0.24457(9) 0.0279(5) Uani 1 1 d . . . . .
H75 H 0.513310 0.631587 0.243163 0.033 Uiso 1 1 calc R U . . .
C76 C 0.46228(10) 0.55076(12) 0.27144(9) 0.0280(4) Uani 1 1 d . . . . .
H76 H 0.433483 0.580001 0.287896 0.034 Uiso 1 1 calc R U . . .
C77 C 0.45727(10) 0.47774(11) 0.27449(9) 0.0254(4) Uani 1 1 d . . . . .
H77 H 0.425219 0.458281 0.293884 0.031 Uiso 1 1 calc R U . . .
C78 C 0.53166(9) 0.30099(11) 0.21604(8) 0.0214(4) Uani 1 1 d . . . . .
C79 C 0.58355(10) 0.25633(11) 0.23092(9) 0.0236(4) Uani 1 1 d . . . . .
H79 H 0.599720 0.248785 0.271928 0.028 Uiso 1 1 calc R U . . .
C80 C 0.61279(11) 0.22218(11) 0.18800(10) 0.0298(5) Uani 1 1 d . . . . .
H80 H 0.648198 0.192452 0.200199 0.036 Uiso 1 1 calc R U . . .
C81 C 0.59028(11) 0.23157(12) 0.12786(10) 0.0313(5) Uani 1 1 d . . . . .
H81 H 0.610537 0.209491 0.098480 0.038 Uiso 1 1 calc R U . . .
C82 C 0.53760(11) 0.27380(13) 0.11130(9) 0.0333(5) Uani 1 1 d . . . . .
H82 H 0.520871 0.279917 0.070234 0.040 Uiso 1 1 calc R U . . .
C83 C 0.50926(10) 0.30716(13) 0.15450(9) 0.0310(5) Uani 1 1 d . . . . .
H83 H 0.473011 0.335496 0.141934 0.037 Uiso 1 1 calc R U . . .
C84 C 0.41440(11) 0.50737(12) 0.10015(10) 0.0314(5) Uani 1 1 d . . . . .
H84A H 0.451197 0.522083 0.129666 0.038 Uiso 1 1 calc R U . . .
H84B H 0.385365 0.481042 0.121886 0.038 Uiso 1 1 calc R U . . .
C85 C 0.43681(13) 0.45776(13) 0.05506(12) 0.0458(7) Uani 1 1 d . . . . .
H85A H 0.400524 0.433193 0.032263 0.069 Uiso 1 1 calc R U . . .
H85B H 0.466059 0.422835 0.076133 0.069 Uiso 1 1 calc R U . . .
H85C H 0.458288 0.485287 0.027747 0.069 Uiso 1 1 calc R U . . .
C86 C 0.98842(10) 0.60160(13) 0.58387(11) 0.0344(5) Uani 1 1 d . . . . .
H86A H 0.981906 0.628009 0.619546 0.052 Uiso 1 1 calc R U . . .
H86B H 1.021813 0.624354 0.565950 0.052 Uiso 1 1 calc R U . . .
H86C H 1.000713 0.552749 0.595002 0.052 Uiso 1 1 calc R U . . .
C87 C 0.92742(9) 0.60110(12) 0.53885(9) 0.0263(4) Uani 1 1 d . . . . .
H87A H 0.935290 0.575513 0.502689 0.032 Uiso 1 1 calc R U . . .
H87B H 0.916661 0.650689 0.526996 0.032 Uiso 1 1 calc R U . . .
C88 C 0.43265(9) 0.63027(11) 0.02886(9) 0.0248(4) Uani 1 1 d . . . . .
H88A H 0.436254 0.602830 -0.007623 0.030 Uiso 1 1 calc R U . . .
H88B H 0.416745 0.678015 0.016009 0.030 Uiso 1 1 calc R U . . .
C89 C 0.49860(10) 0.63840(12) 0.06542(11) 0.0318(5) Uani 1 1 d . . . . .
H89A H 0.496177 0.667060 0.100998 0.048 Uiso 1 1 calc R U . . .
H89B H 0.526221 0.661877 0.041102 0.048 Uiso 1 1 calc R U . . .
H89C H 0.515622 0.591474 0.077580 0.048 Uiso 1 1 calc R U . . .
C90 C 0.08514(10) 0.48198(12) 0.02572(10) 0.0317(5) Uani 1 1 d . . . . .
H90A H 0.067905 0.459823 -0.012507 0.048 Uiso 1 1 calc R U . . .
H90B H 0.057555 0.471754 0.055032 0.048 Uiso 1 1 calc R U . . .
H90C H 0.127291 0.462959 0.040000 0.048 Uiso 1 1 calc R U . . .
C91 C 0.08929(10) 0.56163(12) 0.01742(10) 0.0275(4) Uani 1 1 d . . . . .
H91A H 0.097523 0.584414 0.057221 0.033 Uiso 1 1 calc R U . . .
H91B H 0.048073 0.579068 -0.003312 0.033 Uiso 1 1 calc R U . . .
C92 C 0.78230(9) 0.45242(10) 0.36980(9) 0.0215(4) Uani 1 1 d . . . . .
H92A H 0.766485 0.416384 0.395422 0.026 Uiso 1 1 calc R U . . .
H92B H 0.763773 0.441800 0.327902 0.026 Uiso 1 1 calc R U . . .
C93 C 0.85367(10) 0.44548(12) 0.37646(10) 0.0273(4) Uani 1 1 d . . . . .
H93A H 0.869315 0.476265 0.347307 0.041 Uiso 1 1 calc R U . . .
H93B H 0.864748 0.396130 0.369437 0.041 Uiso 1 1 calc R U . . .
H93C H 0.872833 0.459575 0.416903 0.041 Uiso 1 1 calc R U . . .
C94 C 0.60410(10) 0.67956(12) 0.46736(11) 0.0334(5) Uani 1 1 d . . . . .
H94A H 0.561825 0.679871 0.442434 0.040 Uiso 1 1 calc R U . . .
H94B H 0.597952 0.677994 0.509627 0.040 Uiso 1 1 calc R U . . .
C95 C 0.63662(12) 0.74816(12) 0.45714(11) 0.0368(5) Uani 1 1 d . . . . .
H95A H 0.677937 0.749705 0.482724 0.055 Uiso 1 1 calc R U . . .
H95B H 0.610981 0.788135 0.466849 0.055 Uiso 1 1 calc R U . . .
H95C H 0.642095 0.751284 0.415185 0.055 Uiso 1 1 calc R U . . .
C96 C 0.79312(11) 0.58848(14) 0.65508(9) 0.0336(5) Uani 1 1 d . . . . .
H96A H 0.788086 0.618234 0.689931 0.040 Uiso 1 1 calc R U . . .
H96B H 0.793146 0.538188 0.667609 0.040 Uiso 1 1 calc R U . . .
C97 C 0.85571(10) 0.60577(14) 0.63537(10) 0.0342(5) Uani 1 1 d . . . . .
H97A H 0.890947 0.589622 0.666029 0.041 Uiso 1 1 calc R U . . .
H97B H 0.859617 0.657661 0.630426 0.041 Uiso 1 1 calc R U . . .
C98 C 0.79431(10) 0.58960(11) 0.28172(9) 0.0244(4) Uani 1 1 d . . . . .
H98A H 0.808454 0.541393 0.274663 0.037 Uiso 1 1 calc R U . . .
H98B H 0.821467 0.623962 0.265803 0.037 Uiso 1 1 calc R U . . .
H98C H 0.750731 0.595766 0.261696 0.037 Uiso 1 1 calc R U . . .
C99 C 0.79784(9) 0.60159(11) 0.34887(8) 0.0216(4) Uani 1 1 d . . . . .
H99A H 0.782352 0.650101 0.354769 0.026 Uiso 1 1 calc R U . . .
H99B H 0.842755 0.600065 0.367485 0.026 Uiso 1 1 calc R U . . .
C100 C 0.66261(11) 0.55699(12) 0.62392(10) 0.0313(5) Uani 1 1 d . . . . .
H10E H 0.663407 0.571811 0.665879 0.038 Uiso 1 1 calc R U . . .
H10F H 0.621864 0.572705 0.600916 0.038 Uiso 1 1 calc R U . . .
C101 C 0.66471(12) 0.47631(13) 0.62209(11) 0.0368(5) Uani 1 1 d . . . . .
H10G H 0.657706 0.460305 0.580457 0.055 Uiso 1 1 calc R U . . .
H10H H 0.631767 0.456893 0.642604 0.055 Uiso 1 1 calc R U . . .
H10I H 0.706010 0.459805 0.642032 0.055 Uiso 1 1 calc R U . . .
C102 C 0.27141(10) 0.45608(11) -0.11920(9) 0.0260(4) Uani 1 1 d . . . . .
H10J H 0.241790 0.424411 -0.102720 0.031 Uiso 1 1 calc R U . . .
H10K H 0.261825 0.452671 -0.163269 0.031 Uiso 1 1 calc R U . . .
C103 C 0.33802(11) 0.42939(13) -0.09878(11) 0.0368(6) Uani 1 1 d . . . . .
H10L H 0.368184 0.463710 -0.110109 0.055 Uiso 1 1 calc R U . . .
H10M H 0.343534 0.383636 -0.117751 0.055 Uiso 1 1 calc R U . . .
H10N H 0.345323 0.423591 -0.055291 0.055 Uiso 1 1 calc R U . . .
C104 C 0.70330(11) 0.69505(12) 0.61086(10) 0.0326(5) Uani 1 1 d . . . . .
H10O H 0.667959 0.709611 0.579658 0.039 Uiso 1 1 calc R U . . .
H10P H 0.687543 0.694929 0.649488 0.039 Uiso 1 1 calc R U . . .
C105 C 0.75535(13) 0.75028(13) 0.61391(13) 0.0446(6) Uani 1 1 d . . . . .
H10Q H 0.788252 0.740100 0.648070 0.067 Uiso 1 1 calc R U . . .
H10R H 0.737812 0.797520 0.618607 0.067 Uiso 1 1 calc R U . . .
H10S H 0.773500 0.748757 0.577027 0.067 Uiso 1 1 calc R U . . .
C106 C 0.30536(10) 0.60141(11) -0.13954(9) 0.0245(4) Uani 1 1 d . . . . .
H10T H 0.297977 0.651994 -0.131237 0.029 Uiso 1 1 calc R U . . .
H10U H 0.350234 0.591202 -0.124286 0.029 Uiso 1 1 calc R U . . .
C107 C 0.29410(10) 0.59087(12) -0.20707(9) 0.0268(4) Uani 1 1 d . . . . .
H10V H 0.306750 0.542760 -0.216393 0.040 Uiso 1 1 calc R U . . .
H10W H 0.319029 0.625449 -0.225486 0.040 Uiso 1 1 calc R U . . .
H10X H 0.249289 0.597619 -0.222711 0.040 Uiso 1 1 calc R U . . .
C108 C 0.58882(10) 0.52879(12) 0.46279(10) 0.0314(5) Uani 1 1 d . . . . .
H10Y H 0.605486 0.482780 0.451273 0.038 Uiso 1 1 calc R U . . .
H10Z H 0.587444 0.526496 0.506139 0.038 Uiso 1 1 calc R U . . .
C109 C 0.52110(11) 0.53586(16) 0.43013(12) 0.0469(7) Uani 1 1 d . . . . .
H109 H 0.501345 0.577444 0.445224 0.070 Uiso 1 1 calc R U . . .
H110 H 0.497265 0.493191 0.436989 0.070 Uiso 1 1 calc R U . . .
H111 H 0.521308 0.541458 0.387232 0.070 Uiso 1 1 calc R U . . .
B1 B 1.00072(10) 0.84592(12) 0.72139(10) 0.0193(4) Uani 1 1 d . . . . .
B2 B 0.49504(10) 0.34514(12) 0.26286(10) 0.0203(4) Uani 1 1 d . . . . .
O1 O 0.80038(7) 0.72450(8) 0.46277(6) 0.0285(3) Uani 1 1 d . . . . .
O2 O 0.73945(7) 0.40602(8) 0.51546(7) 0.0301(3) Uani 1 1 d . . . . .
O3 O 0.28954(7) 0.73292(7) -0.02802(7) 0.0281(3) Uani 1 1 d . . . . .
O4 O 0.25907(8) 0.40863(8) 0.03179(7) 0.0360(4) Uani 1 1 d . . . . .
Mo1 Mo 0.75868(2) 0.57008(2) 0.49566(2) 0.01509(4) Uani 1 1 d . . . . .
Mo2 Mo 0.26811(2) 0.57407(2) 0.00965(2) 0.01578(5) Uani 1 1 d . . . . .
P1 P 0.85914(2) 0.56082(3) 0.56427(2) 0.01959(10) Uani 1 1 d . . . . .
P2 P 0.72630(2) 0.60407(3) 0.59471(2) 0.02201(11) Uani 1 1 d . . . . .
P3 P 0.64507(2) 0.59742(3) 0.45094(2) 0.01934(10) Uani 1 1 d . . . . .
P4 P 0.75465(2) 0.54017(2) 0.38945(2) 0.01642(10) Uani 1 1 d . . . . .
P5 P 0.37418(2) 0.58687(3) 0.06693(2) 0.01926(10) Uani 1 1 d . . . . .
P6 P 0.24674(3) 0.60022(3) 0.11395(2) 0.02822(12) Uani 1 1 d . . . . .
P7 P 0.25713(2) 0.54756(3) -0.09730(2) 0.01852(10) Uani 1 1 d . . . . .
P8 P 0.15083(2) 0.58920(3) -0.02533(2) 0.01947(10) Uani 1 1 d . . . . .
H2 H 0.3307(12) 0.5473(14) -0.0194(12) 0.041(7) Uiso 1 1 d . . . . .
H1 H 0.8225(12) 0.5438(14) 0.4716(11) 0.040(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.152(2) . ?
C1 Mo1 2.021(2) . ?
C5 C41 1.378(3) . ?
C5 C6 1.397(3) . ?
C2 O2 1.156(3) . ?
C2 Mo1 2.011(2) . ?
C6 C38 1.397(3) . ?
C3 O3 1.152(2) . ?
C3 Mo2 2.018(2) . ?
C4 O4 1.155(3) . ?
C4 Mo2 2.018(2) . ?
C7 C17 1.522(3) . ?
C7 P6 1.852(2) . ?
C10 C12 1.447(7) . ?
C10 P6 1.803(6) . ?
C12B C10B 0.961(8) . ?
C10B P6 1.918(8) . ?
C17 P5 1.833(2) . ?
C18 C19 1.520(4) . ?
C18 P6 1.827(3) . ?
C27 C28 1.526(3) . ?
C27 P4 1.8404(19) . ?
C28 P3 1.822(2) . ?
C29 C30 1.522(3) . ?
C29 P8 1.830(2) . ?
C30 P7 1.852(2) . ?
C31 C32 1.397(3) . ?
C31 C36 1.410(3) . ?
C31 B1 1.645(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.384(3) . ?
C34 C35 1.392(3) . ?
C35 C36 1.387(3) . ?
C38 C39 1.403(3) . ?
C38 B1 1.648(3) . ?
C39 C40 1.394(3) . ?
C40 C41 1.385(3) . ?
C43 C48 1.395(3) . ?
C43 C44 1.403(3) . ?
C43 B1 1.648(3) . ?
C44 C45 1.388(3) . ?
C45 C46 1.386(3) . ?
C46 C47 1.385(3) . ?
C47 C48 1.398(3) . ?
C49 C54 1.398(3) . ?
C49 C50 1.407(3) . ?
C49 B1 1.643(3) . ?
C50 C51 1.385(3) . ?
C51 C52 1.387(3) . ?
C52 C53 1.387(3) . ?
C53 C54 1.393(3) . ?
C55 C56 1.520(3) . ?
C55 P1 1.835(2) . ?
C57 C58 1.527(3) . ?
C57 P8 1.842(2) . ?
C59 C60 1.397(3) . ?
C59 C64 1.405(3) . ?
C59 B2 1.645(3) . ?
C60 C61 1.403(3) . ?
C61 C62 1.382(3) . ?
C62 C63 1.384(3) . ?
C63 C64 1.389(3) . ?
C66 C71 1.400(3) . ?
C66 C67 1.404(3) . ?
C66 B2 1.648(3) . ?
C67 C68 1.386(3) . ?
C68 C69 1.388(3) . ?
C69 C70 1.381(3) . ?
C70 C71 1.397(3) . ?
C72 C73 1.404(3) . ?
C72 C77 1.406(3) . ?
C72 B2 1.645(3) . ?
C73 C74 1.393(3) . ?
C74 C75 1.382(3) . ?
C75 C76 1.385(3) . ?
C76 C77 1.384(3) . ?
C78 C79 1.395(3) . ?
C78 C83 1.407(3) . ?
C78 B2 1.648(3) . ?
C79 C80 1.399(3) . ?
C80 C81 1.384(3) . ?
C81 C82 1.386(3) . ?
C82 C83 1.387(3) . ?
C84 C85 1.522(3) . ?
C84 P5 1.831(2) . ?
C86 C87 1.527(3) . ?
C87 P1 1.828(2) . ?
C88 C89 1.530(3) . ?
C88 P5 1.831(2) . ?
C90 C91 1.518(3) . ?
C91 P8 1.839(2) . ?
C92 C93 1.524(3) . ?
C92 P4 1.838(2) . ?
C94 C95 1.506(3) . ?
C94 P3 1.850(2) . ?
C96 C97 1.522(3) . ?
C96 P2 1.841(2) . ?
C97 P1 1.835(2) . ?
C98 C99 1.530(3) . ?
C99 P4 1.825(2) . ?
C100 C101 1.523(3) . ?
C100 P2 1.844(2) . ?
C102 C103 1.518(3) . ?
C102 P7 1.835(2) . ?
C104 C105 1.523(3) . ?
C104 P2 1.839(2) . ?
C106 C107 1.525(3) . ?
C106 P7 1.830(2) . ?
C108 C109 1.529(3) . ?
C108 P3 1.821(2) . ?
Mo1 P1 2.4560(5) . ?
Mo1 P4 2.4634(5) . ?
Mo1 P2 2.5416(5) . ?
Mo1 P3 2.5424(5) . ?
Mo2 P5 2.4478(5) . ?
Mo2 P7 2.4518(5) . ?
Mo2 P6 2.5323(5) . ?
Mo2 P8 2.5350(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mo1 176.13(16) . . ?
C41 C5 C6 120.3(2) . . ?
O2 C2 Mo1 173.59(17) . . ?
C5 C6 C38 122.7(2) . . ?
O3 C3 Mo2 176.71(17) . . ?
O4 C4 Mo2 175.42(18) . . ?
C17 C7 P6 111.63(14) . . ?
C12 C10 P6 127.3(4) . . ?
C12B C10B P6 142.0(7) . . ?
C7 C17 P5 107.94(15) . . ?
C19 C18 P6 114.33(17) . . ?
C28 C27 P4 108.55(13) . . ?
C27 C28 P3 109.08(14) . . ?
C30 C29 P8 108.41(14) . . ?
C29 C30 P7 108.93(13) . . ?
C32 C31 C36 114.98(18) . . ?
C32 C31 B1 124.08(17) . . ?
C36 C31 B1 120.72(17) . . ?
C33 C32 C31 122.86(18) . . ?
C34 C33 C32 120.51(19) . . ?
C33 C34 C35 118.40(19) . . ?
C36 C35 C34 120.40(19) . . ?
C35 C36 C31 122.85(19) . . ?
C6 C38 C39 115.18(18) . . ?
C6 C38 B1 124.82(17) . . ?
C39 C38 B1 119.85(17) . . ?
C40 C39 C38 122.8(2) . . ?
C41 C40 C39 120.0(2) . . ?
C5 C41 C40 119.02(19) . . ?
C48 C43 C44 115.27(18) . . ?
C48 C43 B1 123.27(18) . . ?
C44 C43 B1 121.29(17) . . ?
C45 C44 C43 122.74(19) . . ?
C46 C45 C44 120.4(2) . . ?
C47 C46 C45 118.7(2) . . ?
C46 C47 C48 120.1(2) . . ?
C43 C48 C47 122.8(2) . . ?
C54 C49 C50 115.00(18) . . ?
C54 C49 B1 125.87(17) . . ?
C50 C49 B1 119.08(17) . . ?
C51 C50 C49 122.94(19) . . ?
C50 C51 C52 120.45(19) . . ?
C53 C52 C51 118.33(19) . . ?
C52 C53 C54 120.59(19) . . ?
C53 C54 C49 122.66(18) . . ?
C56 C55 P1 115.99(15) . . ?
C58 C57 P8 117.27(16) . . ?
C60 C59 C64 114.80(18) . . ?
C60 C59 B2 123.89(18) . . ?
C64 C59 B2 121.09(18) . . ?
C59 C60 C61 122.9(2) . . ?
C62 C61 C60 120.2(2) . . ?
C61 C62 C63 118.7(2) . . ?
C62 C63 C64 120.4(2) . . ?
C63 C64 C59 123.04(19) . . ?
C71 C66 C67 114.88(17) . . ?
C71 C66 B2 124.68(17) . . ?
C67 C66 B2 120.22(16) . . ?
C68 C67 C66 123.31(18) . . ?
C67 C68 C69 120.11(18) . . ?
C70 C69 C68 118.53(18) . . ?
C69 C70 C71 120.63(18) . . ?
C70 C71 C66 122.50(18) . . ?
C73 C72 C77 114.77(19) . . ?
C73 C72 B2 123.97(18) . . ?
C77 C72 B2 120.80(17) . . ?
C74 C73 C72 122.4(2) . . ?
C75 C74 C73 120.88(19) . . ?
C74 C75 C76 118.3(2) . . ?
C77 C76 C75 120.4(2) . . ?
C76 C77 C72 123.19(19) . . ?
C79 C78 C83 114.95(19) . . ?
C79 C78 B2 126.62(17) . . ?
C83 C78 B2 118.43(18) . . ?
C78 C79 C80 122.81(19) . . ?
C81 C80 C79 120.2(2) . . ?
C80 C81 C82 118.7(2) . . ?
C81 C82 C83 120.2(2) . . ?
C82 C83 C78 123.1(2) . . ?
C85 C84 P5 113.99(16) . . ?
C86 C87 P1 116.02(16) . . ?
C89 C88 P5 115.87(15) . . ?
C90 C91 P8 114.02(15) . . ?
C93 C92 P4 114.46(14) . . ?
C95 C94 P3 116.08(16) . . ?
C97 C96 P2 111.61(15) . . ?
C96 C97 P1 108.88(15) . . ?
C98 C99 P4 117.50(14) . . ?
C101 C100 P2 116.37(16) . . ?
C103 C102 P7 114.85(15) . . ?
C105 C104 P2 115.31(16) . . ?
C107 C106 P7 116.29(15) . . ?
C109 C108 P3 118.03(17) . . ?
C49 B1 C31 113.14(16) . . ?
C49 B1 C38 105.07(15) . . ?
C31 B1 C38 111.55(16) . . ?
C49 B1 C43 110.51(16) . . ?
C31 B1 C43 104.55(15) . . ?
C38 B1 C43 112.20(16) . . ?
C72 B2 C59 111.90(16) . . ?
C72 B2 C78 110.74(16) . . ?
C59 B2 C78 105.80(16) . . ?
C72 B2 C66 103.04(15) . . ?
C59 B2 C66 112.90(16) . . ?
C78 B2 C66 112.61(16) . . ?
C2 Mo1 C1 172.12(8) . . ?
C2 Mo1 P1 89.14(5) . . ?
C1 Mo1 P1 87.79(5) . . ?
C2 Mo1 P4 87.06(5) . . ?
C1 Mo1 P4 88.12(5) . . ?
P1 Mo1 P4 119.448(16) . . ?
C2 Mo1 P2 91.80(5) . . ?
C1 Mo1 P2 94.68(5) . . ?
P1 Mo1 P2 78.258(17) . . ?
P4 Mo1 P2 162.211(17) . . ?
C2 Mo1 P3 94.84(5) . . ?
C1 Mo1 P3 90.16(5) . . ?
P1 Mo1 P3 163.200(17) . . ?
P4 Mo1 P3 77.118(16) . . ?
P2 Mo1 P3 85.300(16) . . ?
C3 Mo2 C4 173.94(8) . . ?
C3 Mo2 P5 83.40(5) . . ?
C4 Mo2 P5 95.52(6) . . ?
C3 Mo2 P7 86.51(5) . . ?
C4 Mo2 P7 88.78(6) . . ?
P5 Mo2 P7 118.518(17) . . ?
C3 Mo2 P6 95.99(6) . . ?
C4 Mo2 P6 89.57(6) . . ?
P5 Mo2 P6 77.259(17) . . ?
P7 Mo2 P6 164.223(18) . . ?
C3 Mo2 P8 89.15(5) . . ?
C4 Mo2 P8 93.55(6) . . ?
P5 Mo2 P8 161.757(17) . . ?
P7 Mo2 P8 77.412(16) . . ?
P6 Mo2 P8 87.033(17) . . ?
C87 P1 C97 103.59(11) . . ?
C87 P1 C55 104.63(10) . . ?
C97 P1 C55 100.49(11) . . ?
C87 P1 Mo1 116.08(7) . . ?
C97 P1 Mo1 111.58(7) . . ?
C55 P1 Mo1 118.41(7) . . ?
C104 P2 C96 101.73(11) . . ?
C104 P2 C100 97.92(11) . . ?
C96 P2 C100 101.04(11) . . ?
C104 P2 Mo1 122.20(8) . . ?
C96 P2 Mo1 108.96(7) . . ?
C100 P2 Mo1 121.55(7) . . ?
C108 P3 C28 104.41(10) . . ?
C108 P3 C94 102.44(11) . . ?
C28 P3 C94 100.92(11) . . ?
C108 P3 Mo1 114.56(7) . . ?
C28 P3 Mo1 109.08(7) . . ?
C94 P3 Mo1 123.23(7) . . ?
C99 P4 C92 103.73(9) . . ?
C99 P4 C27 104.29(9) . . ?
C92 P4 C27 101.70(9) . . ?
C99 P4 Mo1 114.12(6) . . ?
C92 P4 Mo1 118.84(7) . . ?
C27 P4 Mo1 112.44(7) . . ?
C88 P5 C84 104.20(10) . . ?
C88 P5 C17 102.85(10) . . ?
C84 P5 C17 102.52(10) . . ?
C88 P5 Mo2 116.50(7) . . ?
C84 P5 Mo2 118.38(7) . . ?
C17 P5 Mo2 110.45(7) . . ?
C10 P6 C18 93.78(18) . . ?
C10 P6 C7 103.7(2) . . ?
C18 P6 C7 102.61(12) . . ?
C18 P6 C10B 110.5(2) . . ?
C7 P6 C10B 100.2(2) . . ?
C10 P6 Mo2 122.31(18) . . ?
C18 P6 Mo2 120.91(9) . . ?
C7 P6 Mo2 110.43(8) . . ?
C10B P6 Mo2 109.9(2) . . ?
C106 P7 C102 104.21(10) . . ?
C106 P7 C30 103.98(9) . . ?
C102 P7 C30 100.62(9) . . ?
C106 P7 Mo2 115.71(7) . . ?
C102 P7 Mo2 117.81(7) . . ?
C30 P7 Mo2 112.59(7) . . ?
C29 P8 C91 102.64(10) . . ?
C29 P8 C57 103.73(10) . . ?
C91 P8 C57 102.53(10) . . ?
C29 P8 Mo2 108.08(7) . . ?
C91 P8 Mo2 124.62(7) . . ?
C57 P8 Mo2 113.03(7) . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.057

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

data_NDN200622
_database_code_depnum_ccdc_archive 'CCDC 2365477'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C21 H49 Mo O2 P4), 2(C24 H20 B), C4 H8 O'
_chemical_formula_sum            'C94 H146 B2 Mo2 O5 P8'
_chemical_formula_weight         1817.37

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.332(3)
_cell_length_b                   15.378(3)
_cell_length_c                   23.433(5)
_cell_angle_alpha                101.532(6)
_cell_angle_beta                 99.455(5)
_cell_angle_gamma                108.140(5)
_cell_volume                     4989.8(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.18

_exptl_crystal_description       platelet
_exptl_crystal_colour            pink

_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             1928

_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.6761
_exptl_absorpt_correction_T_max  0.7400

_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'
_diffrn_reflns_number            105966
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.914
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16987
_reflns_number_gt                11913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+77.8036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16987
_refine_ls_number_parameters     1016
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2254
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8734(7) 0.1162(8) 0.4912(5) 0.030(2) Uani 1 1 d . . . . .
H1 H 0.851611 0.091902 0.448802 0.036 Uiso 1 1 calc R U . . .
C2 C 0.7031(8) 0.1725(8) 0.6236(5) 0.036(3) Uani 1 1 d . . . . .
H2A H 0.681937 0.190453 0.586891 0.043 Uiso 1 1 calc R U . . .
H2B H 0.646423 0.141705 0.637392 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7704(8) 0.2628(8) 0.6733(6) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.785168 0.246485 0.711599 0.048 Uiso 1 1 calc R U . . .
H3B H 0.739698 0.310662 0.679491 0.048 Uiso 1 1 calc R U . . .
C4 C 1.1380(7) 0.1507(8) 0.6683(5) 0.036(3) Uani 1 1 d . . . . .
H4A H 1.163032 0.204965 0.704722 0.043 Uiso 1 1 calc R U . . .
H4B H 1.169469 0.104743 0.674270 0.043 Uiso 1 1 calc R U . . .
C5 C 1.1595(7) 0.1861(8) 0.6128(5) 0.032(3) Uani 1 1 d . . . . .
H5A H 1.146502 0.130633 0.578483 0.039 Uiso 1 1 calc R U . . .
H5B H 1.227534 0.225266 0.621807 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6845(7) 0.0031(9) 0.5367(5) 0.040(3) Uani 1 1 d . . . . .
H6A H 0.619218 -0.015719 0.542195 0.048 Uiso 1 1 calc R U . . .
H6B H 0.686302 0.035233 0.504014 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7073(8) -0.0852(9) 0.5175(5) 0.051(4) Uani 1 1 d . . . . .
H7A H 0.771431 -0.067565 0.511219 0.076 Uiso 1 1 calc R U . . .
H7B H 0.661865 -0.126546 0.480064 0.076 Uiso 1 1 calc R U . . .
H7C H 0.703370 -0.118982 0.548886 0.076 Uiso 1 1 calc R U . . .
C8 C 0.7467(7) 0.0203(8) 0.6620(5) 0.034(3) Uani 1 1 d . . . . .
H8A H 0.783235 -0.022541 0.657907 0.041 Uiso 1 1 calc R U . . .
H8B H 0.774384 0.065650 0.702361 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6454(7) -0.0394(8) 0.6599(5) 0.032(3) Uani 1 1 d . . . . .
H9A H 0.609842 0.002484 0.669268 0.048 Uiso 1 1 calc R U . . .
H9B H 0.645970 -0.076397 0.689362 0.048 Uiso 1 1 calc R U . . .
H9C H 0.615171 -0.082563 0.619597 0.048 Uiso 1 1 calc R U . . .
C10 C 0.9533(8) 0.4130(8) 0.7128(5) 0.039(3) Uani 1 1 d . . . . .
H10A H 1.009422 0.449858 0.700856 0.047 Uiso 1 1 calc R U . . .
H10B H 0.916479 0.454645 0.721520 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9867(9) 0.3889(8) 0.7698(5) 0.042(3) Uani 1 1 d . . . . .
H11A H 0.932515 0.346561 0.779901 0.063 Uiso 1 1 calc R U . . .
H11B H 1.017184 0.447352 0.802588 0.063 Uiso 1 1 calc R U . . .
H11C H 1.032254 0.357206 0.763956 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8430(8) 0.3694(7) 0.5936(5) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.798735 0.319640 0.557856 0.043 Uiso 1 1 calc R U . . .
H12B H 0.807441 0.407430 0.610843 0.043 Uiso 1 1 calc R U . . .
C13 C 0.9214(9) 0.4338(9) 0.5729(6) 0.046(3) Uani 1 1 d . . . . .
H13A H 0.964209 0.485534 0.607359 0.069 Uiso 1 1 calc R U . . .
H13B H 0.893790 0.460318 0.542999 0.069 Uiso 1 1 calc R U . . .
H13C H 0.956776 0.397088 0.554944 0.069 Uiso 1 1 calc R U . . .
C14 C 1.1592(7) 0.3783(7) 0.6370(5) 0.033(3) Uani 1 1 d . . . . .
H14A H 1.122893 0.419502 0.628940 0.040 Uiso 1 1 calc R U . . .
H14B H 1.165818 0.378874 0.679819 0.040 Uiso 1 1 calc R U . . .
C15 C 1.2581(7) 0.4231(7) 0.6278(5) 0.033(3) Uani 1 1 d . . . . .
H15A H 1.292505 0.379294 0.629982 0.049 Uiso 1 1 calc R U . . .
H15B H 1.292477 0.482662 0.659205 0.049 Uiso 1 1 calc R U . . .
H15C H 1.252799 0.436074 0.588353 0.049 Uiso 1 1 calc R U . . .
C16 C 1.1064(7) 0.2576(7) 0.5155(4) 0.027(2) Uani 1 1 d . . . . .
H16A H 1.174878 0.275168 0.517425 0.033 Uiso 1 1 calc R U . . .
H16B H 1.074065 0.192520 0.488703 0.033 Uiso 1 1 calc R U . . .
C17 C 1.0703(8) 0.3254(7) 0.4875(5) 0.033(3) Uani 1 1 d . . . . .
H17A H 1.001720 0.306097 0.482587 0.050 Uiso 1 1 calc R U . . .
H17B H 1.084960 0.323447 0.448198 0.050 Uiso 1 1 calc R U . . .
H17C H 1.101231 0.390170 0.513782 0.050 Uiso 1 1 calc R U . . .
C18 C 0.9997(8) 0.0750(9) 0.7329(5) 0.039(3) Uani 1 1 d . . . . .
H18A H 0.935971 0.028001 0.727987 0.047 Uiso 1 1 calc R U . . .
H18B H 1.046230 0.046029 0.745848 0.047 Uiso 1 1 calc R U . . .
C19 C 1.0137(8) 0.1582(9) 0.7815(5) 0.043(3) Uani 1 1 d . . . . .
H19A H 1.074010 0.208096 0.784935 0.065 Uiso 1 1 calc R U . . .
H19B H 1.014405 0.140346 0.819439 0.065 Uiso 1 1 calc R U . . .
H19C H 0.961872 0.181855 0.772788 0.065 Uiso 1 1 calc R U . . .
C20 C 0.9796(8) -0.0267(7) 0.6119(5) 0.029(2) Uani 1 1 d . . . . .
H20A H 0.910081 -0.058558 0.603053 0.034 Uiso 1 1 calc R U . . .
H20B H 0.996384 -0.023772 0.573101 0.034 Uiso 1 1 calc R U . . .
C21 C 1.0261(8) -0.0890(7) 0.6391(5) 0.029(2) Uani 1 1 d . . . . .
H21A H 1.094991 -0.060459 0.646113 0.044 Uiso 1 1 calc R U . . .
H21B H 1.003575 -0.152553 0.611368 0.044 Uiso 1 1 calc R U . . .
H21C H 1.009503 -0.093631 0.677330 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3727(6) 0.1585(7) -0.0064(5) 0.022(2) Uani 1 1 d . . . . .
H31 H 0.344360 0.137188 -0.048316 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6626(6) 0.1671(7) 0.1132(4) 0.022(2) Uani 1 1 d . . . . .
H32A H 0.713596 0.215780 0.146392 0.027 Uiso 1 1 calc R U . . .
H32B H 0.681600 0.111174 0.102699 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6514(7) 0.2070(7) 0.0583(4) 0.025(2) Uani 1 1 d . . . . .
H33A H 0.613496 0.154622 0.022125 0.030 Uiso 1 1 calc R U . . .
H33B H 0.714367 0.238013 0.051528 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3091(6) 0.3048(7) 0.1865(4) 0.023(2) Uani 1 1 d . . . . .
H34A H 0.317279 0.287829 0.225171 0.028 Uiso 1 1 calc R U . . .
H34B H 0.282478 0.356017 0.191101 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2405(6) 0.2186(6) 0.1376(4) 0.015(2) Uani 1 1 d . . . . .
H35A H 0.220835 0.238920 0.101664 0.018 Uiso 1 1 calc R U . . .
H35B H 0.183265 0.190645 0.151705 0.018 Uiso 1 1 calc R U . . .
C36 C 0.5751(7) 0.3243(7) -0.0011(4) 0.023(2) Uani 1 1 d . . . . .
H36A H 0.636314 0.341647 -0.012617 0.028 Uiso 1 1 calc R U . . .
H36B H 0.529906 0.267422 -0.032368 0.028 Uiso 1 1 calc R U . . .
C37 C 0.5387(7) 0.4050(7) 0.0007(5) 0.030(2) Uani 1 1 d . . . . .
H37A H 0.480524 0.390240 0.014997 0.045 Uiso 1 1 calc R U . . .
H37B H 0.525295 0.413787 -0.039644 0.045 Uiso 1 1 calc R U . . .
H37C H 0.586535 0.463381 0.028058 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6831(6) 0.4008(7) 0.1202(4) 0.024(2) Uani 1 1 d . . . . .
H38A H 0.653884 0.448934 0.130836 0.029 Uiso 1 1 calc R U . . .
H38B H 0.706074 0.385988 0.157845 0.029 Uiso 1 1 calc R U . . .
C39 C 0.7693(7) 0.4462(8) 0.0970(5) 0.038(3) Uani 1 1 d . . . . .
H39A H 0.800613 0.400468 0.087183 0.058 Uiso 1 1 calc R U . . .
H39B H 0.813691 0.502600 0.127964 0.058 Uiso 1 1 calc R U . . .
H39C H 0.748774 0.464744 0.060861 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4958(7) 0.0042(6) 0.1050(4) 0.023(2) Uani 1 1 d . . . . .
H40A H 0.431844 -0.016969 0.112513 0.028 Uiso 1 1 calc R U . . .
H40B H 0.487704 -0.007317 0.061018 0.028 Uiso 1 1 calc R U . . .
C41 C 0.5482(8) -0.0587(7) 0.1264(5) 0.030(2) Uani 1 1 d . . . . .
H41A H 0.610469 -0.041411 0.117231 0.045 Uiso 1 1 calc R U . . .
H41B H 0.511283 -0.125579 0.105761 0.045 Uiso 1 1 calc R U . . .
H41C H 0.556166 -0.049136 0.169837 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5971(7) 0.1422(7) 0.2178(4) 0.023(2) Uani 1 1 d . . . . .
H42A H 0.642034 0.107938 0.220228 0.028 Uiso 1 1 calc R U . . .
H42B H 0.633567 0.210115 0.238117 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5264(7) 0.1062(7) 0.2519(5) 0.025(2) Uani 1 1 d . . . . .
H43A H 0.485457 0.143950 0.253885 0.037 Uiso 1 1 calc R U . . .
H43B H 0.559302 0.111275 0.292723 0.037 Uiso 1 1 calc R U . . .
H43C H 0.487939 0.039521 0.231735 0.037 Uiso 1 1 calc R U . . .
C44 C 0.2058(7) 0.0427(7) 0.0494(4) 0.025(2) Uani 1 1 d . . . . .
H44A H 0.142357 0.024289 0.057913 0.029 Uiso 1 1 calc R U . . .
H44B H 0.203708 0.074236 0.016551 0.029 Uiso 1 1 calc R U . . .
C45 C 0.2291(7) -0.0474(6) 0.0287(4) 0.025(2) Uani 1 1 d . . . . .
H45A H 0.293324 -0.029307 0.022526 0.038 Uiso 1 1 calc R U . . .
H45B H 0.183809 -0.087891 -0.009002 0.038 Uiso 1 1 calc R U . . .
H45C H 0.225002 -0.082293 0.059504 0.038 Uiso 1 1 calc R U . . .
C46 C 0.2795(6) 0.0640(6) 0.1756(4) 0.017(2) Uani 1 1 d . . . . .
H46A H 0.317085 0.022071 0.172497 0.020 Uiso 1 1 calc R U . . .
H46B H 0.307342 0.111603 0.215156 0.020 Uiso 1 1 calc R U . . .
C47 C 0.1786(7) 0.0039(7) 0.1746(5) 0.023(2) Uani 1 1 d . . . . .
H47A H 0.136679 0.039504 0.167612 0.034 Uiso 1 1 calc R U . . .
H47B H 0.177517 -0.011155 0.213279 0.034 Uiso 1 1 calc R U . . .
H47C H 0.157020 -0.055075 0.142406 0.034 Uiso 1 1 calc R U . . .
C48 C 0.4192(6) 0.4491(6) 0.1375(4) 0.020(2) Uani 1 1 d . . . . .
H48A H 0.419029 0.500923 0.170200 0.024 Uiso 1 1 calc R U . . .
H48B H 0.477301 0.473524 0.123437 0.024 Uiso 1 1 calc R U . . .
C49 C 0.3347(7) 0.4261(7) 0.0863(5) 0.026(2) Uani 1 1 d . . . . .
H49A H 0.334030 0.375194 0.053289 0.040 Uiso 1 1 calc R U . . .
H49B H 0.338728 0.482781 0.072212 0.040 Uiso 1 1 calc R U . . .
H49C H 0.276552 0.405335 0.100059 0.040 Uiso 1 1 calc R U . . .
C50 C 0.5049(7) 0.4150(7) 0.2435(4) 0.026(2) Uani 1 1 d . . . . .
H50A H 0.567679 0.449451 0.237597 0.031 Uiso 1 1 calc R U . . .
H50B H 0.480329 0.463300 0.261888 0.031 Uiso 1 1 calc R U . . .
C51 C 0.5190(7) 0.3583(7) 0.2876(4) 0.029(2) Uani 1 1 d . . . . .
H51A H 0.457230 0.316978 0.289996 0.043 Uiso 1 1 calc R U . . .
H51B H 0.553344 0.401773 0.327333 0.043 Uiso 1 1 calc R U . . .
H51C H 0.555518 0.319472 0.274241 0.043 Uiso 1 1 calc R U . . .
C101 C 0.9205(7) 0.7263(7) 0.7274(5) 0.025(2) Uani 1 1 d . . . . .
C102 C 0.8748(7) 0.6464(7) 0.6766(5) 0.027(2) Uani 1 1 d . . . . .
H102 H 0.898728 0.596109 0.671023 0.032 Uiso 1 1 calc R U . . .
C103 C 0.7967(7) 0.6404(8) 0.6355(5) 0.030(2) Uani 1 1 d . . . . .
H103 H 0.770036 0.586797 0.601502 0.036 Uiso 1 1 calc R U . . .
C104 C 0.7552(7) 0.7084(8) 0.6412(5) 0.032(3) Uani 1 1 d . . . . .
H104 H 0.699967 0.701731 0.612807 0.038 Uiso 1 1 calc R U . . .
C105 C 0.7988(7) 0.7882(8) 0.6912(5) 0.031(3) Uani 1 1 d . . . . .
H105 H 0.773655 0.837690 0.696246 0.037 Uiso 1 1 calc R U . . .
C106 C 0.8769(6) 0.7957(7) 0.7326(4) 0.022(2) Uani 1 1 d . . . . .
H106 H 0.903055 0.849766 0.766348 0.027 Uiso 1 1 calc R U . . .
C107 C 1.0670(7) 0.8437(6) 0.8168(4) 0.020(2) Uani 1 1 d . . . . .
C108 C 1.0352(7) 0.8805(7) 0.8667(5) 0.030(2) Uani 1 1 d . . . . .
H108 H 0.988084 0.837768 0.879644 0.036 Uiso 1 1 calc R U . . .
C109 C 1.0702(7) 0.9761(8) 0.8972(5) 0.031(3) Uani 1 1 d . . . . .
H109 H 1.045255 0.997059 0.929641 0.037 Uiso 1 1 calc R U . . .
C110 C 1.1406(7) 1.0416(8) 0.8815(5) 0.037(3) Uani 1 1 d . . . . .
H110 H 1.163796 1.107067 0.902435 0.044 Uiso 1 1 calc R U . . .
C111 C 1.1762(7) 1.0088(7) 0.8342(5) 0.026(2) Uani 1 1 d . . . . .
H111 H 1.224991 1.052217 0.822813 0.031 Uiso 1 1 calc R U . . .
C112 C 1.1412(7) 0.9126(7) 0.8033(5) 0.026(2) Uani 1 1 d . . . . .
H112 H 1.168190 0.892291 0.771789 0.031 Uiso 1 1 calc R U . . .
C113 C 0.9830(7) 0.6651(7) 0.8213(4) 0.0209(16) Uani 1 1 d . U . . .
C114 C 1.0432(7) 0.6764(8) 0.8751(5) 0.032(3) Uani 1 1 d . . . . .
H114 H 1.103446 0.725933 0.886843 0.038 Uiso 1 1 calc R U . . .
C115 C 1.0190(7) 0.6173(8) 0.9137(5) 0.032(3) Uani 1 1 d . . . . .
H115 H 1.062466 0.628162 0.950554 0.038 Uiso 1 1 calc R U . . .
C116 C 0.9319(8) 0.5433(9) 0.8977(5) 0.038(3) Uani 1 1 d . . . . .
H116 H 0.915601 0.501980 0.922568 0.045 Uiso 1 1 calc R U . . .
C117 C 0.8699(7) 0.5319(8) 0.8444(5) 0.033(3) Uani 1 1 d . . . . .
H117 H 0.810057 0.481829 0.832736 0.039 Uiso 1 1 calc R U . . .
C118 C 0.8924(7) 0.5914(7) 0.8075(5) 0.027(2) Uani 1 1 d . . . . .
H118 H 0.846660 0.583052 0.772243 0.033 Uiso 1 1 calc R U . . .
C119 C 1.0859(6) 0.6983(6) 0.7397(4) 0.021(2) Uani 1 1 d . . . . .
C120 C 1.1354(6) 0.6414(6) 0.7567(4) 0.022(2) Uani 1 1 d . . . . .
H120 H 1.128657 0.620897 0.791887 0.026 Uiso 1 1 calc R U . . .
C121 C 1.1949(7) 0.6139(7) 0.7232(5) 0.030(2) Uani 1 1 d . . . . .
H121 H 1.228682 0.576522 0.736637 0.036 Uiso 1 1 calc R U . . .
C122 C 1.2048(7) 0.6400(7) 0.6716(5) 0.028(2) Uani 1 1 d . . . . .
H122 H 1.244813 0.620451 0.649087 0.034 Uiso 1 1 calc R U . . .
C123 C 1.1560(7) 0.6954(7) 0.6522(5) 0.026(2) Uani 1 1 d . . . . .
H123 H 1.162692 0.714620 0.616643 0.031 Uiso 1 1 calc R U . . .
C124 C 1.0964(8) 0.7225(7) 0.6861(5) 0.030(2) Uani 1 1 d . . . . .
H124 H 1.061856 0.758857 0.672042 0.036 Uiso 1 1 calc R U . . .
C131 C 0.5784(6) -0.1381(7) 0.3002(4) 0.022(2) Uani 1 1 d . . . . .
C132 C 0.6548(7) -0.0731(7) 0.2863(5) 0.025(2) Uani 1 1 d . . . . .
H132 H 0.676021 -0.094885 0.252267 0.030 Uiso 1 1 calc R U . . .
C133 C 0.7005(8) 0.0213(8) 0.3201(5) 0.0338(18) Uani 1 1 d . U . . .
H133 H 0.752022 0.061567 0.308969 0.041 Uiso 1 1 calc R U . . .
C134 C 0.6710(7) 0.0567(7) 0.3700(5) 0.033(3) Uani 1 1 d . . . . .
H134 H 0.700560 0.121276 0.392461 0.040 Uiso 1 1 calc R U . . .
C135 C 0.5978(8) -0.0042(8) 0.3859(5) 0.037(3) Uani 1 1 d . . . . .
H135 H 0.576749 0.018627 0.419778 0.044 Uiso 1 1 calc R U . . .
C136 C 0.5536(7) -0.1007(8) 0.3521(4) 0.028(2) Uani 1 1 d . . . . .
H136 H 0.505257 -0.141603 0.365304 0.033 Uiso 1 1 calc R U . . .
C137 C 0.4826(6) -0.3159(6) 0.3004(4) 0.020(2) Uani 1 1 d . . . . .
C138 C 0.5423(7) -0.3115(7) 0.3541(5) 0.026(2) Uani 1 1 d . . . . .
H138 H 0.602891 -0.262633 0.368091 0.031 Uiso 1 1 calc R U . . .
C139 C 0.5161(8) -0.3755(8) 0.3872(5) 0.032(3) Uani 1 1 d . . . . .
H139 H 0.559782 -0.371476 0.422311 0.038 Uiso 1 1 calc R U . . .
C140 C 0.4268(7) -0.4461(8) 0.3699(5) 0.031(3) Uani 1 1 d . . . . .
H140 H 0.409100 -0.489360 0.393443 0.037 Uiso 1 1 calc R U . . .
C141 C 0.3644(8) -0.4526(7) 0.3187(5) 0.028(2) Uani 1 1 d . . . . .
H141 H 0.302455 -0.499084 0.306780 0.033 Uiso 1 1 calc R U . . .
C142 C 0.3939(7) -0.3892(7) 0.2840(4) 0.022(2) Uani 1 1 d . . . . .
H142 H 0.351415 -0.396392 0.247525 0.026 Uiso 1 1 calc R U . . .
C143 C 0.5869(6) -0.2844(6) 0.2199(4) 0.019(2) Uani 1 1 d . . . . .
C144 C 0.6366(6) -0.3395(6) 0.2388(4) 0.021(2) Uani 1 1 d . . . . .
H144 H 0.628349 -0.358929 0.274209 0.025 Uiso 1 1 calc R U . . .
C145 C 0.6987(7) -0.3677(6) 0.2077(4) 0.024(2) Uani 1 1 d . . . . .
H145 H 0.731645 -0.404637 0.222758 0.028 Uiso 1 1 calc R U . . .
C146 C 0.7124(7) -0.3420(7) 0.1553(4) 0.026(2) Uani 1 1 d . . . . .
H146 H 0.754774 -0.360339 0.134500 0.031 Uiso 1 1 calc R U . . .
C147 C 0.6629(7) -0.2896(7) 0.1347(5) 0.031(2) Uani 1 1 d . . . . .
H147 H 0.669529 -0.273439 0.098149 0.037 Uiso 1 1 calc R U . . .
C148 C 0.6028(7) -0.2592(7) 0.1660(5) 0.027(2) Uani 1 1 d . . . . .
H148 H 0.571747 -0.220773 0.151043 0.033 Uiso 1 1 calc R U . . .
C149 C 0.4259(6) -0.2438(7) 0.2114(4) 0.022(2) Uani 1 1 d . . . . .
C150 C 0.3788(7) -0.3136(7) 0.1584(5) 0.026(2) Uani 1 1 d . . . . .
H150 H 0.405173 -0.360594 0.146246 0.031 Uiso 1 1 calc R U . . .
C151 C 0.2953(6) -0.3191(7) 0.1219(4) 0.025(2) Uani 1 1 d . . . . .
H151 H 0.264352 -0.370678 0.086927 0.030 Uiso 1 1 calc R U . . .
C152 C 0.2566(7) -0.2489(8) 0.1363(5) 0.034(3) Uani 1 1 d . . . . .
H152 H 0.200750 -0.250264 0.110996 0.040 Uiso 1 1 calc R U . . .
C153 C 0.3021(7) -0.1780(7) 0.1884(5) 0.028(2) Uani 1 1 d . . . . .
H153 H 0.276469 -0.130234 0.199967 0.034 Uiso 1 1 calc R U . . .
C154 C 0.3847(7) -0.1749(7) 0.2244(5) 0.024(2) Uani 1 1 d . . . . .
H154 H 0.414984 -0.123649 0.259549 0.028 Uiso 1 1 calc R U . . .
C161 C -0.0229(10) -0.3210(10) 0.0719(7) 0.059(4) Uani 1 1 d . . . . .
H16C H -0.013620 -0.323194 0.114295 0.070 Uiso 1 1 calc R U . . .
H16D H -0.015701 -0.377863 0.047637 0.070 Uiso 1 1 calc R U . . .
C162 C -0.1211(9) -0.3174(11) 0.0485(7) 0.063(4) Uani 1 1 d . . . . .
H16E H -0.168013 -0.381886 0.028302 0.075 Uiso 1 1 calc R U . . .
H16F H -0.143582 -0.286949 0.081463 0.075 Uiso 1 1 calc R U . . .
C163 C -0.1036(8) -0.2583(8) 0.0045(5) 0.041(3) Uani 1 1 d . . . . .
H16G H -0.112037 -0.298395 -0.036157 0.050 Uiso 1 1 calc R U . . .
H16H H -0.146424 -0.221728 0.002431 0.050 Uiso 1 1 calc R U . . .
C164 C -0.0046(8) -0.1950(8) 0.0301(6) 0.045(3) Uani 1 1 d . . . . .
H16I H 0.027238 -0.183194 -0.002622 0.054 Uiso 1 1 calc R U . . .
H16J H -0.001899 -0.133293 0.054445 0.054 Uiso 1 1 calc R U . . .
O1 O 0.8603(4) 0.1900(5) 0.5164(3) 0.0247(16) Uani 1 1 d . . . . .
O2 O 0.9142(4) 0.0739(5) 0.5202(3) 0.0247(16) Uani 1 1 d . . . . .
O3 O 0.3613(4) 0.2289(5) 0.0248(3) 0.0225(15) Uani 1 1 d . . . . .
O4 O 0.4210(4) 0.1152(4) 0.0168(3) 0.0213(15) Uani 1 1 d . . . . .
O5 O 0.0420(6) -0.2385(7) 0.0665(5) 0.065(3) Uani 1 1 d . . . . .
P1 P 0.76494(18) 0.0881(2) 0.60620(12) 0.0241(6) Uani 1 1 d . . . . .
P2 P 0.88007(19) 0.31099(19) 0.64887(12) 0.0246(6) Uani 1 1 d . . . . .
P3 P 1.08875(17) 0.25643(18) 0.59138(12) 0.0222(6) Uani 1 1 d . . . . .
P4 P 1.01022(17) 0.09374(18) 0.65701(12) 0.0226(6) Uani 1 1 d . . . . .
P5 P 0.59161(17) 0.29456(17) 0.07140(11) 0.0188(5) Uani 1 1 d . . . . .
P6 P 0.55151(16) 0.13164(17) 0.13915(11) 0.0179(5) Uani 1 1 d . . . . .
P7 P 0.29292(16) 0.12700(16) 0.11681(11) 0.0156(5) Uani 1 1 d . . . . .
P8 P 0.42524(17) 0.34830(17) 0.16903(11) 0.0172(5) Uani 1 1 d . . . . .
Mo1 Mo 0.92906(6) 0.18035(6) 0.60685(4) 0.0180(2) Uani 1 1 d . . . . .
Mo2 Mo 0.45305(5) 0.21741(6) 0.10761(4) 0.0151(2) Uani 1 1 d . . . . .
B1 B 1.0148(8) 0.7351(8) 0.7777(5) 0.023(3) Uani 1 1 d . . . . .
B2 B 0.5193(7) -0.2457(8) 0.2577(5) 0.020(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.251(12) . ?
C1 O1 1.261(12) . ?
C1 Mo1 2.587(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.554(16) . ?
C2 P1 1.852(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 P2 1.848(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.554(15) . ?
C4 P4 1.828(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 P3 1.835(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.507(17) . ?
C6 P1 1.835(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.525(14) . ?
C8 P1 1.833(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.508(16) . ?
C10 P2 1.838(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.517(16) . ?
C12 P2 1.830(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.528(14) . ?
C14 P3 1.839(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.528(14) . ?
C16 P3 1.845(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.467(16) . ?
C18 P4 1.881(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.534(13) . ?
C20 P4 1.812(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 O3 1.257(11) . ?
C31 O4 1.268(11) . ?
C31 Mo2 2.595(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.539(13) . ?
C32 P6 1.860(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 P5 1.855(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.518(13) . ?
C34 P8 1.842(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 P7 1.851(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.508(13) . ?
C36 P5 1.845(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.532(14) . ?
C38 P5 1.801(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.542(13) . ?
C40 P6 1.822(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.487(13) . ?
C42 P6 1.816(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.543(13) . ?
C44 P7 1.835(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.528(12) . ?
C46 P7 1.840(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.508(13) . ?
C48 P8 1.867(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.510(13) . ?
C50 P8 1.842(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C101 C102 1.422(14) . ?
C101 C106 1.422(13) . ?
C101 B1 1.658(15) . ?
C102 C103 1.373(14) . ?
C102 H102 0.9500 . ?
C103 C104 1.380(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.408(15) . ?
C104 H104 0.9500 . ?
C105 C106 1.370(13) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C112 1.419(13) . ?
C107 C108 1.421(14) . ?
C107 B1 1.608(15) . ?
C108 C109 1.387(14) . ?
C108 H108 0.9500 . ?
C109 C110 1.385(15) . ?
C109 H109 0.9500 . ?
C110 C111 1.388(15) . ?
C110 H110 0.9500 . ?
C111 C112 1.397(14) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C114 1.379(14) . ?
C113 C118 1.429(14) . ?
C113 B1 1.649(14) . ?
C114 C115 1.417(15) . ?
C114 H114 0.9500 . ?
C115 C116 1.392(16) . ?
C115 H115 0.9500 . ?
C116 C117 1.383(15) . ?
C116 H116 0.9500 . ?
C117 C118 1.387(15) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.397(13) . ?
C119 C124 1.398(14) . ?
C119 B1 1.675(15) . ?
C120 C121 1.403(14) . ?
C120 H120 0.9500 . ?
C121 C122 1.365(14) . ?
C121 H121 0.9500 . ?
C122 C123 1.390(14) . ?
C122 H122 0.9500 . ?
C123 C124 1.408(14) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C131 C136 1.401(14) . ?
C131 C132 1.415(13) . ?
C131 B2 1.631(14) . ?
C132 C133 1.396(14) . ?
C132 H132 0.9500 . ?
C133 C134 1.393(15) . ?
C133 H133 0.9500 . ?
C134 C135 1.377(16) . ?
C134 H134 0.9500 . ?
C135 C136 1.420(15) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 C142 1.403(13) . ?
C137 C138 1.407(13) . ?
C137 B2 1.649(14) . ?
C138 C139 1.374(14) . ?
C138 H138 0.9500 . ?
C139 C140 1.391(15) . ?
C139 H139 0.9500 . ?
C140 C141 1.372(14) . ?
C140 H140 0.9500 . ?
C141 C142 1.405(13) . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C143 C144 1.392(13) . ?
C143 C148 1.429(13) . ?
C143 B2 1.640(14) . ?
C144 C145 1.408(13) . ?
C144 H144 0.9500 . ?
C145 C146 1.391(14) . ?
C145 H145 0.9500 . ?
C146 C147 1.370(14) . ?
C146 H146 0.9500 . ?
C147 C148 1.400(14) . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C149 C150 1.381(14) . ?
C149 C154 1.402(13) . ?
C149 B2 1.661(13) . ?
C150 C151 1.387(13) . ?
C150 H150 0.9500 . ?
C151 C152 1.397(14) . ?
C151 H151 0.9500 . ?
C152 C153 1.371(15) . ?
C152 H152 0.9500 . ?
C153 C154 1.383(13) . ?
C153 H153 0.9500 . ?
C154 H154 0.9500 . ?
C161 O5 1.392(15) . ?
C161 C162 1.537(18) . ?
C161 H16C 0.9900 . ?
C161 H16D 0.9900 . ?
C162 C163 1.508(16) . ?
C162 H16E 0.9900 . ?
C162 H16F 0.9900 . ?
C163 C164 1.470(15) . ?
C163 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
C164 O5 1.418(14) . ?
C164 H16I 0.9900 . ?
C164 H16J 0.9900 . ?
O1 Mo1 2.262(6) . ?
O2 Mo1 2.268(6) . ?
O3 Mo2 2.275(6) . ?
O4 Mo2 2.254(6) . ?
P1 Mo1 2.470(3) . ?
P2 Mo1 2.442(3) . ?
P3 Mo1 2.484(3) . ?
P4 Mo1 2.425(3) . ?
P5 Mo2 2.463(3) . ?
P6 Mo2 2.414(2) . ?
P7 Mo2 2.485(2) . ?
P8 Mo2 2.425(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 122.1(9) . . ?
O2 C1 Mo1 61.2(5) . . ?
O1 C1 Mo1 60.9(5) . . ?
O2 C1 H1 118.9 . . ?
O1 C1 H1 118.9 . . ?
Mo1 C1 H1 178.8 . . ?
C3 C2 P1 110.1(7) . . ?
C3 C2 H2A 109.6 . . ?
P1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
P1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 P2 108.2(8) . . ?
C2 C3 H3A 110.1 . . ?
P2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
P2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C5 C4 P4 109.7(7) . . ?
C5 C4 H4A 109.7 . . ?
P4 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
P4 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 P3 112.4(7) . . ?
C4 C5 H5A 109.1 . . ?
P3 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
P3 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 P1 114.3(8) . . ?
C7 C6 H6A 108.7 . . ?
P1 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
P1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 117.8(7) . . ?
C9 C8 H8A 107.9 . . ?
P1 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
P1 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P2 115.5(8) . . ?
C11 C10 H10A 108.4 . . ?
P2 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
P2 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P2 116.2(8) . . ?
C13 C12 H12A 108.2 . . ?
P2 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
P2 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P3 117.3(8) . . ?
C15 C14 H14A 108.0 . . ?
P3 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
P3 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P3 115.0(7) . . ?
C17 C16 H16A 108.5 . . ?
P3 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
P3 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P4 117.8(8) . . ?
C19 C18 H18A 107.9 . . ?
P4 C18 H18A 107.9 . . ?
C19 C18 H18B 107.9 . . ?
P4 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P4 116.5(7) . . ?
C21 C20 H20A 108.2 . . ?
P4 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
P4 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C31 O4 121.5(9) . . ?
O3 C31 Mo2 61.2(5) . . ?
O4 C31 Mo2 60.3(5) . . ?
O3 C31 H31 119.2 . . ?
O4 C31 H31 119.2 . . ?
Mo2 C31 H31 178.9 . . ?
C33 C32 P6 112.3(6) . . ?
C33 C32 H32A 109.2 . . ?
P6 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
P6 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 P5 109.7(6) . . ?
C32 C33 H33A 109.7 . . ?
P5 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
P5 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 P8 111.5(6) . . ?
C35 C34 H34A 109.3 . . ?
P8 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
P8 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 P7 112.3(6) . . ?
C34 C35 H35A 109.1 . . ?
P7 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
P7 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 P5 112.7(7) . . ?
C37 C36 H36A 109.0 . . ?
P5 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
P5 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 P5 117.9(8) . . ?
C39 C38 H38A 107.8 . . ?
P5 C38 H38A 107.8 . . ?
C39 C38 H38B 107.8 . . ?
P5 C38 H38B 107.8 . . ?
H38A C38 H38B 107.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P6 116.6(7) . . ?
C41 C40 H40A 108.1 . . ?
P6 C40 H40A 108.1 . . ?
C41 C40 H40B 108.1 . . ?
P6 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 P6 116.8(7) . . ?
C43 C42 H42A 108.1 . . ?
P6 C42 H42A 108.1 . . ?
C43 C42 H42B 108.1 . . ?
P6 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 P7 112.3(7) . . ?
C45 C44 H44A 109.1 . . ?
P7 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
P7 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 P7 116.5(6) . . ?
C47 C46 H46A 108.2 . . ?
P7 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
P7 C46 H46B 108.2 . . ?
H46A C46 H46B 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 P8 115.6(7) . . ?
C49 C48 H48A 108.4 . . ?
P8 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
P8 C48 H48B 108.4 . . ?
H48A C48 H48B 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 P8 116.9(7) . . ?
C51 C50 H50A 108.1 . . ?
P8 C50 H50A 108.1 . . ?
C51 C50 H50B 108.1 . . ?
P8 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C102 C101 C106 114.6(9) . . ?
C102 C101 B1 122.3(9) . . ?
C106 C101 B1 123.0(9) . . ?
C103 C102 C101 121.4(10) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C102 C103 C104 123.2(10) . . ?
C102 C103 H103 118.4 . . ?
C104 C103 H103 118.4 . . ?
C103 C104 C105 116.6(9) . . ?
C103 C104 H104 121.7 . . ?
C105 C104 H104 121.7 . . ?
C106 C105 C104 121.1(10) . . ?
C106 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C105 C106 C101 123.0(10) . . ?
C105 C106 H106 118.5 . . ?
C101 C106 H106 118.5 . . ?
C112 C107 C108 114.0(9) . . ?
C112 C107 B1 125.3(9) . . ?
C108 C107 B1 120.6(9) . . ?
C109 C108 C107 122.7(10) . . ?
C109 C108 H108 118.7 . . ?
C107 C108 H108 118.6 . . ?
C110 C109 C108 121.5(11) . . ?
C110 C109 H109 119.2 . . ?
C108 C109 H109 119.2 . . ?
C109 C110 C111 118.0(10) . . ?
C109 C110 H110 121.0 . . ?
C111 C110 H110 121.0 . . ?
C110 C111 C112 120.7(10) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C111 C112 C107 123.0(9) . . ?
C111 C112 H112 118.5 . . ?
C107 C112 H112 118.5 . . ?
C114 C113 C118 115.7(9) . . ?
C114 C113 B1 120.9(9) . . ?
C118 C113 B1 123.4(8) . . ?
C113 C114 C115 122.7(10) . . ?
C113 C114 H114 118.6 . . ?
C115 C114 H114 118.6 . . ?
C116 C115 C114 120.3(10) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C117 C116 C115 117.8(10) . . ?
C117 C116 H116 121.1 . . ?
C115 C116 H116 121.1 . . ?
C116 C117 C118 121.9(10) . . ?
C116 C117 H117 119.0 . . ?
C118 C117 H117 119.0 . . ?
C117 C118 C113 121.5(9) . . ?
C117 C118 H118 119.3 . . ?
C113 C118 H118 119.3 . . ?
C120 C119 C124 115.9(9) . . ?
C120 C119 B1 124.5(9) . . ?
C124 C119 B1 119.6(8) . . ?
C119 C120 C121 121.8(10) . . ?
C119 C120 H120 119.1 . . ?
C121 C120 H120 119.1 . . ?
C122 C121 C120 121.0(10) . . ?
C122 C121 H121 119.5 . . ?
C120 C121 H121 119.5 . . ?
C121 C122 C123 119.5(9) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 H122 120.3 . . ?
C122 C123 C124 119.1(9) . . ?
C122 C123 H123 120.5 . . ?
C124 C123 H123 120.5 . . ?
C119 C124 C123 122.8(9) . . ?
C119 C124 H124 118.6 . . ?
C123 C124 H124 118.6 . . ?
C136 C131 C132 114.3(9) . . ?
C136 C131 B2 122.2(9) . . ?
C132 C131 B2 123.4(9) . . ?
C133 C132 C131 123.5(10) . . ?
C133 C132 H132 118.3 . . ?
C131 C132 H132 118.3 . . ?
C134 C133 C132 120.3(10) . . ?
C134 C133 H133 119.9 . . ?
C132 C133 H133 119.9 . . ?
C135 C134 C133 118.5(10) . . ?
C135 C134 H134 120.8 . . ?
C133 C134 H134 120.8 . . ?
C134 C135 C136 120.7(11) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C131 C136 C135 122.7(10) . . ?
C131 C136 H136 118.7 . . ?
C135 C136 H136 118.7 . . ?
C142 C137 C138 114.7(9) . . ?
C142 C137 B2 123.5(8) . . ?
C138 C137 B2 121.6(8) . . ?
C139 C138 C137 122.4(10) . . ?
C139 C138 H138 118.8 . . ?
C137 C138 H138 118.8 . . ?
C138 C139 C140 121.0(10) . . ?
C138 C139 H139 119.5 . . ?
C140 C139 H139 119.5 . . ?
C141 C140 C139 119.3(9) . . ?
C141 C140 H140 120.3 . . ?
C139 C140 H140 120.3 . . ?
C140 C141 C142 118.8(10) . . ?
C140 C141 H141 120.6 . . ?
C142 C141 H141 120.6 . . ?
C137 C142 C141 123.6(9) . . ?
C137 C142 H142 118.2 . . ?
C141 C142 H142 118.2 . . ?
C144 C143 C148 115.0(9) . . ?
C144 C143 B2 123.3(8) . . ?
C148 C143 B2 121.6(8) . . ?
C143 C144 C145 122.7(9) . . ?
C143 C144 H144 118.6 . . ?
C145 C144 H144 118.6 . . ?
C146 C145 C144 120.8(9) . . ?
C146 C145 H145 119.6 . . ?
C144 C145 H145 119.6 . . ?
C147 C146 C145 117.9(9) . . ?
C147 C146 H146 121.0 . . ?
C145 C146 H146 121.0 . . ?
C146 C147 C148 121.7(10) . . ?
C146 C147 H147 119.2 . . ?
C148 C147 H147 119.2 . . ?
C147 C148 C143 121.8(9) . . ?
C147 C148 H148 119.1 . . ?
C143 C148 H148 119.1 . . ?
C150 C149 C154 114.3(9) . . ?
C150 C149 B2 122.5(8) . . ?
C154 C149 B2 123.1(9) . . ?
C149 C150 C151 123.7(9) . . ?
C149 C150 H150 118.1 . . ?
C151 C150 H150 118.1 . . ?
C150 C151 C152 120.1(10) . . ?
C150 C151 H151 119.9 . . ?
C152 C151 H151 119.9 . . ?
C153 C152 C151 117.6(9) . . ?
C153 C152 H152 121.2 . . ?
C151 C152 H152 121.2 . . ?
C152 C153 C154 121.1(10) . . ?
C152 C153 H153 119.5 . . ?
C154 C153 H153 119.5 . . ?
C153 C154 C149 123.1(10) . . ?
C153 C154 H154 118.5 . . ?
C149 C154 H154 118.4 . . ?
O5 C161 C162 105.8(10) . . ?
O5 C161 H16C 110.6 . . ?
C162 C161 H16C 110.6 . . ?
O5 C161 H16D 110.6 . . ?
C162 C161 H16D 110.6 . . ?
H16C C161 H16D 108.7 . . ?
C163 C162 C161 102.8(10) . . ?
C163 C162 H16E 111.2 . . ?
C161 C162 H16E 111.2 . . ?
C163 C162 H16F 111.2 . . ?
C161 C162 H16F 111.2 . . ?
H16E C162 H16F 109.1 . . ?
C164 C163 C162 102.7(10) . . ?
C164 C163 H16G 111.2 . . ?
C162 C163 H16G 111.2 . . ?
C164 C163 H16H 111.2 . . ?
C162 C163 H16H 111.2 . . ?
H16G C163 H16H 109.1 . . ?
O5 C164 C163 108.9(9) . . ?
O5 C164 H16I 109.9 . . ?
C163 C164 H16I 109.9 . . ?
O5 C164 H16J 109.9 . . ?
C163 C164 H16J 109.9 . . ?
H16I C164 H16J 108.3 . . ?
C1 O1 Mo1 89.9(6) . . ?
C1 O2 Mo1 89.9(6) . . ?
C31 O3 Mo2 89.8(5) . . ?
C31 O4 Mo2 90.5(6) . . ?
C161 O5 C164 110.1(9) . . ?
C8 P1 C6 102.8(5) . . ?
C8 P1 C2 103.3(5) . . ?
C6 P1 C2 102.2(5) . . ?
C8 P1 Mo1 118.1(3) . . ?
C6 P1 Mo1 120.1(4) . . ?
C2 P1 Mo1 108.1(4) . . ?
C12 P2 C10 101.9(5) . . ?
C12 P2 C3 102.1(5) . . ?
C10 P2 C3 103.0(5) . . ?
C12 P2 Mo1 113.7(4) . . ?
C10 P2 Mo1 124.5(4) . . ?
C3 P2 Mo1 109.1(4) . . ?
C5 P3 C14 104.1(5) . . ?
C5 P3 C16 100.6(5) . . ?
C14 P3 C16 103.8(5) . . ?
C5 P3 Mo1 106.6(4) . . ?
C14 P3 Mo1 118.1(4) . . ?
C16 P3 Mo1 121.1(3) . . ?
C20 P4 C4 106.1(5) . . ?
C20 P4 C18 101.8(5) . . ?
C4 P4 C18 102.4(5) . . ?
C20 P4 Mo1 111.7(3) . . ?
C4 P4 Mo1 109.6(4) . . ?
C18 P4 Mo1 123.6(4) . . ?
C38 P5 C36 102.8(4) . . ?
C38 P5 C33 104.5(5) . . ?
C36 P5 C33 102.6(4) . . ?
C38 P5 Mo2 119.0(3) . . ?
C36 P5 Mo2 120.1(3) . . ?
C33 P5 Mo2 105.7(3) . . ?
C42 P6 C40 104.4(4) . . ?
C42 P6 C32 101.5(4) . . ?
C40 P6 C32 104.8(5) . . ?
C42 P6 Mo2 122.2(3) . . ?
C40 P6 Mo2 112.1(3) . . ?
C32 P6 Mo2 110.2(3) . . ?
C44 P7 C46 104.3(4) . . ?
C44 P7 C35 103.5(4) . . ?
C46 P7 C35 103.1(4) . . ?
C44 P7 Mo2 118.8(3) . . ?
C46 P7 Mo2 120.3(3) . . ?
C35 P7 Mo2 104.5(3) . . ?
C50 P8 C34 102.7(5) . . ?
C50 P8 C48 99.8(4) . . ?
C34 P8 C48 103.0(4) . . ?
C50 P8 Mo2 120.4(3) . . ?
C34 P8 Mo2 109.7(3) . . ?
C48 P8 Mo2 118.8(3) . . ?
O1 Mo1 O2 58.1(2) . . ?
O1 Mo1 P4 144.36(19) . . ?
O2 Mo1 P4 86.34(17) . . ?
O1 Mo1 P2 85.56(19) . . ?
O2 Mo1 P2 143.18(17) . . ?
P4 Mo1 P2 130.04(10) . . ?
O1 Mo1 P1 83.34(17) . . ?
O2 Mo1 P1 88.75(18) . . ?
P4 Mo1 P1 98.99(9) . . ?
P2 Mo1 P1 80.85(9) . . ?
O1 Mo1 P3 90.75(17) . . ?
O2 Mo1 P3 82.32(18) . . ?
P4 Mo1 P3 81.85(9) . . ?
P2 Mo1 P3 105.57(9) . . ?
P1 Mo1 P3 170.97(10) . . ?
O1 Mo1 C1 29.2(3) . . ?
O2 Mo1 C1 28.9(3) . . ?
P4 Mo1 C1 115.2(3) . . ?
P2 Mo1 C1 114.5(3) . . ?
P1 Mo1 C1 85.1(2) . . ?
P3 Mo1 C1 86.4(2) . . ?
O4 Mo2 O3 58.2(2) . . ?
O4 Mo2 P6 84.16(17) . . ?
O3 Mo2 P6 142.19(17) . . ?
O4 Mo2 P8 148.13(17) . . ?
O3 Mo2 P8 90.06(17) . . ?
P6 Mo2 P8 127.68(9) . . ?
O4 Mo2 P5 79.30(17) . . ?
O3 Mo2 P5 87.49(17) . . ?
P6 Mo2 P5 81.46(8) . . ?
P8 Mo2 P5 104.29(9) . . ?
O4 Mo2 P7 88.43(17) . . ?
O3 Mo2 P7 79.46(17) . . ?
P6 Mo2 P7 105.09(8) . . ?
P8 Mo2 P7 82.17(8) . . ?
P5 Mo2 P7 165.52(9) . . ?
O4 Mo2 C31 29.2(3) . . ?
O3 Mo2 C31 29.0(3) . . ?
P6 Mo2 C31 113.3(2) . . ?
P8 Mo2 C31 119.0(2) . . ?
P5 Mo2 C31 82.2(2) . . ?
P7 Mo2 C31 83.4(2) . . ?
C107 B1 C113 110.7(8) . . ?
C107 B1 C101 109.4(8) . . ?
C113 B1 C101 110.0(8) . . ?
C107 B1 C119 110.9(8) . . ?
C113 B1 C119 108.7(8) . . ?
C101 B1 C119 107.1(8) . . ?
C131 B2 C143 110.2(7) . . ?
C131 B2 C137 109.0(8) . . ?
C143 B2 C137 109.6(7) . . ?
C131 B2 C149 108.3(7) . . ?
C143 B2 C149 110.7(8) . . ?
C137 B2 C149 109.0(7) . . ?

_refine_diff_density_max         1.206
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.138



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

data_NDN200722
_database_code_depnum_ccdc_archive 'CCDC 2365478'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H63 Mo N2 P4, C24 H20 B'
_chemical_formula_sum            'C51 H83 B Mo N2 P4'
_chemical_formula_weight         954.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.28860(10)
_cell_length_b                   25.1547(2)
_cell_length_c                   20.9232(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.4360(10)
_cell_angle_gamma                90
_cell_volume                     5941.21(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    64208
_cell_measurement_theta_min      2.7280
_cell_measurement_theta_max      79.3620

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             2448

_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_min  0.80077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            112023
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         65.075
_diffrn_reflns_theta_full        65.075
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             19997
_reflns_number_gt                19255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.977

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+14.7783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19997
_refine_ls_number_parameters     1035
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.2684(10) 0.9336(3) 0.5341(4) 0.047(2) Uani 1 1 d . . . . .
H4A H 0.183952 0.935142 0.546315 0.057 Uiso 1 1 calc R U . . .
H4B H 0.316157 0.950288 0.568483 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2866(10) 0.9629(3) 0.4721(4) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.372278 0.964529 0.462579 0.062 Uiso 1 1 calc R U . . .
H5B H 0.256946 0.999746 0.476316 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2817(13) 0.9554(3) 0.3348(5) 0.074(4) Uani 1 1 d . . . . .
H7A H 0.359632 0.937620 0.331599 0.089 Uiso 1 1 calc R U . . .
H7B H 0.234934 0.945154 0.296542 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3024(15) 1.0157(4) 0.3321(5) 0.087(5) Uani 1 1 d . . . . .
H8A H 0.226875 1.033812 0.324332 0.130 Uiso 1 1 calc R U . . .
H8B H 0.357301 1.023865 0.297376 0.130 Uiso 1 1 calc R U . . .
H8C H 0.336406 1.027768 0.372796 0.130 Uiso 1 1 calc R U . . .
C9 C 0.0615(12) 0.9612(3) 0.3971(5) 0.066(3) Uani 1 1 d . . . . .
H9A H 0.048031 0.969372 0.351299 0.079 Uiso 1 1 calc R U . . .
H9B H 0.000169 0.935171 0.409823 0.079 Uiso 1 1 calc R U . . .
C10 C 0.0417(12) 1.0131(4) 0.4360(5) 0.070(4) Uani 1 1 d . . . . .
H10A H 0.051083 1.005524 0.481688 0.104 Uiso 1 1 calc R U . . .
H10B H -0.038446 1.026537 0.427665 0.104 Uiso 1 1 calc R U . . .
H10C H 0.099867 1.039832 0.423099 0.104 Uiso 1 1 calc R U . . .
C11 C 0.4765(8) 0.8709(3) 0.5270(3) 0.041(2) Uani 1 1 d . . . . .
H11A H 0.501718 0.892733 0.490113 0.049 Uiso 1 1 calc R U . . .
H11B H 0.497159 0.890843 0.566304 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5469(7) 0.8194(3) 0.5266(4) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.521051 0.796762 0.561985 0.068 Uiso 1 1 calc R U . . .
H12B H 0.631432 0.827421 0.531696 0.068 Uiso 1 1 calc R U . . .
H12C H 0.533682 0.800873 0.486015 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2829(8) 0.8312(4) 0.5995(3) 0.0471(14) Uani 1 1 d . . . . .
H13A H 0.198287 0.820942 0.599443 0.057 Uiso 1 1 calc R U . . .
H13B H 0.329946 0.798054 0.601825 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3081(9) 0.8638(3) 0.6612(4) 0.0471(14) Uani 1 1 d . . . . .
H14A H 0.385621 0.881083 0.657886 0.071 Uiso 1 1 calc R U . . .
H14B H 0.307992 0.839977 0.698233 0.071 Uiso 1 1 calc R U . . .
H14C H 0.246556 0.890914 0.666339 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2602(12) 0.4312(3) -0.0429(4) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.310481 0.447867 -0.075881 0.077 Uiso 1 1 calc R U . . .
H16B H 0.177083 0.431497 -0.058270 0.077 Uiso 1 1 calc R U . . .
C17 C 0.2710(10) 0.4623(3) 0.0208(4) 0.049(2) Uani 1 1 d . . . . .
H17A H 0.238539 0.498525 0.014795 0.059 Uiso 1 1 calc R U . . .
H17B H 0.355735 0.465709 0.032649 0.059 Uiso 1 1 calc R U . . .
C19 C 0.0341(19) 0.4605(7) 0.0932(10) 0.043(3) Uani 0.56 1 d . . P A 1
H19A H -0.023540 0.441014 0.066065 0.051 Uiso 0.56 1 calc R U P A 1
H19B H 0.007446 0.458755 0.138109 0.051 Uiso 0.56 1 calc R U P A 1
C20 C 0.0439(15) 0.5186(6) 0.0713(12) 0.043(3) Uani 0.56 1 d . . P A 1
H20A H 0.124461 0.531525 0.079443 0.064 Uiso 0.56 1 calc R U P A 1
H20B H -0.012701 0.540392 0.095019 0.064 Uiso 0.56 1 calc R U P A 1
H20C H 0.026113 0.520860 0.025463 0.064 Uiso 0.56 1 calc R U P A 1
C19B C 0.057(2) 0.4574(9) 0.0666(14) 0.043(3) Uani 0.44 1 d . . P A 2
H19C H 0.036430 0.439113 0.026154 0.051 Uiso 0.44 1 calc R U P A 2
H19D H 0.005207 0.441176 0.099003 0.051 Uiso 0.44 1 calc R U P A 2
C20B C 0.002(2) 0.5095(8) 0.0573(15) 0.043(3) Uani 0.44 1 d . . P A 2
H20D H 0.062155 0.537407 0.062173 0.064 Uiso 0.44 1 calc R U P A 2
H20E H -0.059953 0.514642 0.089259 0.064 Uiso 0.44 1 calc R U P A 2
H20F H -0.032899 0.511449 0.014388 0.064 Uiso 0.44 1 calc R U P A 2
C21 C 0.2584(8) 0.4593(3) 0.1577(4) 0.0362(17) Uani 1 1 d . . . . .
H21A H 0.201814 0.454054 0.193043 0.043 Uiso 1 1 calc R U . . .
H21B H 0.330475 0.438600 0.168576 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2924(15) 0.5172(4) 0.1569(5) 0.091(5) Uani 1 1 d . . . . .
H22A H 0.342307 0.524341 0.119753 0.136 Uiso 1 1 calc R U . . .
H22B H 0.336282 0.525900 0.196123 0.136 Uiso 1 1 calc R U . . .
H22C H 0.220666 0.539079 0.154316 0.136 Uiso 1 1 calc R U . . .
C23 C 0.2834(10) 0.3260(4) -0.1047(3) 0.054(2) Uani 1 1 d . . . . .
H23A H 0.332600 0.293454 -0.105026 0.065 Uiso 1 1 calc R U . . .
H23B H 0.199393 0.314904 -0.106773 0.065 Uiso 1 1 calc R U . . .
C24 C 0.3116(11) 0.3589(4) -0.1645(4) 0.061(3) Uani 1 1 d . . . . .
H24A H 0.258621 0.389750 -0.166691 0.092 Uiso 1 1 calc R U . . .
H24B H 0.300121 0.336892 -0.202720 0.092 Uiso 1 1 calc R U . . .
H24C H 0.393991 0.371106 -0.162418 0.092 Uiso 1 1 calc R U . . .
C25 C 0.4680(10) 0.3700(3) -0.0272(4) 0.056(3) Uani 1 1 d . . . . .
H25A H 0.490225 0.387387 -0.067857 0.067 Uiso 1 1 calc R U . . .
H25B H 0.488968 0.394904 0.007761 0.067 Uiso 1 1 calc R U . . .
C26 C 0.5430(9) 0.3210(4) -0.0195(5) 0.064(3) Uani 1 1 d . . . . .
H26A H 0.528660 0.305137 0.022543 0.096 Uiso 1 1 calc R U . . .
H26B H 0.626813 0.330552 -0.023014 0.096 Uiso 1 1 calc R U . . .
H26C H 0.522280 0.295284 -0.052968 0.096 Uiso 1 1 calc R U . . .
C31 C 0.2796(16) 0.2009(4) 0.1163(5) 0.092(5) Uani 1 1 d . . . . .
H31A H 0.251700 0.163862 0.121781 0.111 Uiso 1 1 calc R U . . .
H31B H 0.363677 0.199625 0.103201 0.111 Uiso 1 1 calc R U . . .
C32 C 0.2697(13) 0.2307(3) 0.1804(5) 0.074(4) Uani 1 1 d . . . . .
H32A H 0.324723 0.215046 0.212310 0.089 Uiso 1 1 calc R U . . .
H32B H 0.188081 0.227902 0.196984 0.089 Uiso 1 1 calc R U . . .
C34 C 0.4688(10) 0.3025(5) 0.1689(5) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.495305 0.281780 0.206547 0.077 Uiso 1 1 calc R U . . .
H34B H 0.498143 0.283972 0.130385 0.077 Uiso 1 1 calc R U . . .
C35 C 0.5272(9) 0.3568(6) 0.1720(5) 0.073(4) Uani 1 1 d . . . . .
H35A H 0.512759 0.375851 0.131825 0.110 Uiso 1 1 calc R U . . .
H35B H 0.612688 0.352491 0.178655 0.110 Uiso 1 1 calc R U . . .
H35C H 0.493876 0.377148 0.207536 0.110 Uiso 1 1 calc R U . . .
C36 C 0.2693(6) 0.3309(4) 0.2449(3) 0.0366(16) Uani 1 1 d . . . . .
H36A H 0.286998 0.369382 0.243308 0.044 Uiso 1 1 calc R U . . .
H36B H 0.182676 0.327134 0.250540 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3308(8) 0.3077(3) 0.3039(4) 0.046(2) Uani 1 1 d . . . . .
H37A H 0.312603 0.269655 0.307050 0.069 Uiso 1 1 calc R U . . .
H37B H 0.302515 0.325956 0.342207 0.069 Uiso 1 1 calc R U . . .
H37C H 0.416586 0.312479 0.300248 0.069 Uiso 1 1 calc R U . . .
C38 C 0.0295(17) 0.2065(6) 0.0673(8) 0.060(3) Uani 0.7 1 d . . P B 1
H38A H 0.007629 0.213819 0.112213 0.072 Uiso 0.7 1 calc R U P B 1
H38B H -0.024207 0.227724 0.039800 0.072 Uiso 0.7 1 calc R U P B 1
C39 C 0.0052(16) 0.1482(5) 0.0542(7) 0.060(3) Uani 0.7 1 d . . P B 1
H39A H 0.020286 0.140533 0.009019 0.090 Uiso 0.7 1 calc R U P B 1
H39B H -0.077618 0.140160 0.063934 0.090 Uiso 0.7 1 calc R U P B 1
H39C H 0.057308 0.126265 0.080983 0.090 Uiso 0.7 1 calc R U P B 1
C38B C 0.092(4) 0.1932(13) 0.0758(18) 0.060(3) Uani 0.3 1 d . . P B 2
H38C H 0.126317 0.157259 0.081811 0.072 Uiso 0.3 1 calc R U P B 2
H38D H 0.059001 0.205026 0.117003 0.072 Uiso 0.3 1 calc R U P B 2
C39B C -0.007(3) 0.1913(12) 0.0239(16) 0.060(3) Uani 0.3 1 d . . P B 2
H39D H -0.068674 0.217484 0.034239 0.090 Uiso 0.3 1 calc R U P B 2
H39E H -0.042533 0.155683 0.022909 0.090 Uiso 0.3 1 calc R U P B 2
H39F H 0.026137 0.199551 -0.017992 0.090 Uiso 0.3 1 calc R U P B 2
C41 C 0.2490(10) 0.7006(4) 0.5174(5) 0.061(3) Uani 1 1 d . . . . .
H41A H 0.308466 0.725373 0.535629 0.073 Uiso 1 1 calc R U . C 1
H41B H 0.180971 0.701559 0.547006 0.073 Uiso 1 1 calc R U . C 1
C44 C 0.250(2) 0.6953(8) 0.3776(9) 0.044(3) Uani 0.5 1 d . . P D 1
H44A H 0.332795 0.684311 0.385935 0.053 Uiso 0.5 1 calc R U P D 1
H44B H 0.201343 0.662896 0.371965 0.053 Uiso 0.5 1 calc R U P D 1
C45 C 0.244(2) 0.7299(8) 0.3149(10) 0.044(3) Uani 0.5 1 d . . P D 1
H45A H 0.160391 0.735368 0.301896 0.053 Uiso 0.5 1 calc R U P D 1
H45B H 0.285329 0.711361 0.279817 0.053 Uiso 0.5 1 calc R U P D 1
C44B C 0.308(2) 0.6994(8) 0.3906(9) 0.044(3) Uani 0.5 1 d . . P D 2
H44C H 0.388771 0.702408 0.409240 0.053 Uiso 0.5 1 calc R U P D 2
H44D H 0.288623 0.661291 0.385717 0.053 Uiso 0.5 1 calc R U P D 2
C45B C 0.303(2) 0.7275(8) 0.3251(10) 0.044(3) Uani 0.5 1 d . . P D 2
H45C H 0.226178 0.719302 0.304063 0.053 Uiso 0.5 1 calc R U P D 2
H45D H 0.366749 0.713437 0.297694 0.053 Uiso 0.5 1 calc R U P D 2
C47 C 0.4799(13) 0.7899(6) 0.3331(5) 0.088(5) Uani 1 1 d . . . . .
H47A H 0.502880 0.768850 0.371217 0.106 Uiso 1 1 calc R U . . .
H47B H 0.504456 0.769716 0.294842 0.106 Uiso 1 1 calc R U . . .
C48 C 0.5465(11) 0.8424(8) 0.3347(6) 0.105(6) Uani 1 1 d . . . . .
H48A H 0.530865 0.861954 0.294993 0.158 Uiso 1 1 calc R U . . .
H48B H 0.631626 0.835492 0.338797 0.158 Uiso 1 1 calc R U . . .
H48C H 0.519839 0.863505 0.371179 0.158 Uiso 1 1 calc R U . . .
C49 C 0.2900(8) 0.8279(4) 0.2525(4) 0.0479(19) Uani 1 1 d . . . . .
H49A H 0.203156 0.829889 0.245877 0.058 Uiso 1 1 calc R U . . .
H49B H 0.320329 0.864776 0.253627 0.058 Uiso 1 1 calc R U . . .
C50 C 0.3427(11) 0.8004(4) 0.1954(4) 0.062(3) Uani 1 1 d . . . . .
H50A H 0.429210 0.799754 0.199791 0.093 Uiso 1 1 calc R U . . .
H50B H 0.320686 0.819760 0.156410 0.093 Uiso 1 1 calc R U . . .
H50C H 0.312638 0.763951 0.192838 0.093 Uiso 1 1 calc R U . . .
C51 C 0.0474(11) 0.7067(4) 0.4345(5) 0.065(3) Uani 1 1 d . . . . .
H51A H -0.006133 0.728984 0.460494 0.078 Uiso 1 1 calc R U . . .
H51B H 0.024888 0.712766 0.389209 0.078 Uiso 1 1 calc R U . . .
C52 C 0.0169(13) 0.6477(4) 0.4499(7) 0.084(4) Uani 1 1 d . . . . .
H52A H 0.061537 0.624209 0.421446 0.126 Uiso 1 1 calc R U . . .
H52B H -0.068166 0.641780 0.443436 0.126 Uiso 1 1 calc R U . . .
H52C H 0.038203 0.639925 0.494389 0.126 Uiso 1 1 calc R U . . .
C54 C -0.0255(8) 0.3312(4) 0.0598(5) 0.056(2) Uani 1 1 d . . . . .
H54 H -0.109257 0.328897 0.056044 0.067 Uiso 1 1 calc R U . . .
C56 C -0.0157(12) 0.3470(3) -0.0522(6) 0.073(4) Uani 1 1 d . . . . .
H56 H 0.045443 0.356033 -0.084831 0.087 Uiso 1 1 calc R U . E 1
C57 C -0.0789(19) 0.2938(8) -0.0707(9) 0.048(4) Uani 0.52 1 d . . P F 1
H57A H -0.019524 0.265816 -0.076207 0.072 Uiso 0.52 1 calc R U P F 1
H57B H -0.123136 0.298704 -0.110719 0.072 Uiso 0.52 1 calc R U P F 1
H57C H -0.133599 0.283672 -0.036656 0.072 Uiso 0.52 1 calc R U P F 1
C57B C -0.015(2) 0.2913(9) -0.0917(10) 0.048(4) Uani 0.48 1 d . . P F 2
H57D H 0.063048 0.274549 -0.087634 0.072 Uiso 0.48 1 calc R U P F 2
H57E H -0.032189 0.298337 -0.136936 0.072 Uiso 0.48 1 calc R U P F 2
H57F H -0.075516 0.267472 -0.074450 0.072 Uiso 0.48 1 calc R U P F 2
C58 C -0.1166(10) 0.3850(5) -0.0567(7) 0.088(5) Uani 1 1 d . . . . .
H58A H -0.182893 0.371612 -0.031294 0.132 Uiso 1 1 calc R U . . .
H58B H -0.141682 0.388507 -0.101433 0.132 Uiso 1 1 calc R U . . .
H58C H -0.091757 0.419721 -0.040266 0.132 Uiso 1 1 calc R U . . .
C59 C -0.0297(8) 0.3145(3) 0.1753(5) 0.046(2) Uani 1 1 d . . . . .
H59 H 0.021560 0.290050 0.201096 0.055 Uiso 1 1 calc R U . . .
C60 C -0.1505(9) 0.2879(5) 0.1693(8) 0.086(4) Uani 1 1 d . . . . .
H60A H -0.207356 0.312938 0.150505 0.129 Uiso 1 1 calc R U . . .
H60B H -0.177688 0.277123 0.211781 0.129 Uiso 1 1 calc R U . . .
H60C H -0.144121 0.256480 0.141874 0.129 Uiso 1 1 calc R U . . .
C61 C -0.0408(9) 0.3661(3) 0.2139(6) 0.057(3) Uani 1 1 d . . . . .
H61A H 0.034078 0.385749 0.212236 0.086 Uiso 1 1 calc R U . . .
H61B H -0.059185 0.357562 0.258436 0.086 Uiso 1 1 calc R U . . .
H61C H -0.104472 0.388001 0.195688 0.086 Uiso 1 1 calc R U . . .
C63 C -0.0171(8) 0.8329(4) 0.4233(4) 0.052(2) Uani 1 1 d . . . . .
H63 H -0.101252 0.831944 0.422436 0.062 Uiso 1 1 calc R U . . .
C65 C -0.0088(10) 0.8534(4) 0.5394(5) 0.058(3) Uani 1 1 d . . . . .
H65 H 0.051406 0.869388 0.568985 0.070 Uiso 1 1 calc R U . . .
C66 C -0.0552(12) 0.8007(4) 0.5693(6) 0.075(3) Uani 1 1 d . . . . .
H66A H -0.112870 0.784256 0.540116 0.112 Uiso 1 1 calc R U . . .
H66B H -0.093301 0.808382 0.610177 0.112 Uiso 1 1 calc R U . . .
H66C H 0.011295 0.776303 0.576280 0.112 Uiso 1 1 calc R U . . .
C67 C -0.1177(10) 0.8930(4) 0.5329(6) 0.070(3) Uani 1 1 d . . . . .
H67A H -0.091326 0.926182 0.512931 0.105 Uiso 1 1 calc R U . . .
H67B H -0.149219 0.900746 0.575457 0.105 Uiso 1 1 calc R U . . .
H67C H -0.179652 0.876679 0.506460 0.105 Uiso 1 1 calc R U . . .
C68 C -0.0110(10) 0.8144(3) 0.3101(5) 0.055(3) Uani 1 1 d . . . . .
H68 H 0.045636 0.792548 0.284654 0.065 Uiso 1 1 calc R U . . .
C69 C -0.0287(14) 0.8665(4) 0.2750(5) 0.085(4) Uani 1 1 d . . . . .
H69A H -0.072718 0.891226 0.302162 0.128 Uiso 1 1 calc R U . . .
H69B H -0.073518 0.860144 0.235424 0.128 Uiso 1 1 calc R U . . .
H69C H 0.048581 0.881882 0.264697 0.128 Uiso 1 1 calc R U . . .
C70 C -0.1268(11) 0.7841(5) 0.3132(7) 0.084(4) Uani 1 1 d . . . . .
H70A H -0.113189 0.749573 0.333674 0.126 Uiso 1 1 calc R U . . .
H70B H -0.157826 0.778625 0.269849 0.126 Uiso 1 1 calc R U . . .
H70C H -0.184147 0.804508 0.338152 0.126 Uiso 1 1 calc R U . . .
C71 C 0.2489(8) 0.5559(4) 0.8328(8) 0.0833(19) Uani 1 1 d . . . . .
C72 C 0.2222(8) 0.5337(4) 0.7726(8) 0.0833(19) Uani 1 1 d . . . . .
H72 H 0.275907 0.538944 0.738405 0.100 Uiso 1 1 calc R U . . .
C73 C 0.1193(8) 0.5044(4) 0.7617(8) 0.0833(19) Uani 1 1 d . . . . .
H73 H 0.107003 0.488704 0.720857 0.100 Uiso 1 1 calc R U . . .
C74 C 0.0373(8) 0.4975(4) 0.8067(8) 0.0833(19) Uani 1 1 d . . . . .
H74 H -0.034363 0.479141 0.797669 0.100 Uiso 1 1 calc R U . . .
C75 C 0.0599(8) 0.5177(4) 0.8655(8) 0.0833(19) Uani 1 1 d . . . . .
H75 H 0.004634 0.512184 0.898864 0.100 Uiso 1 1 calc R U . . .
C76 C 0.1644(8) 0.5466(4) 0.8777(8) 0.0833(19) Uani 1 1 d . . . . .
H76 H 0.176742 0.560487 0.919474 0.100 Uiso 1 1 calc R U . . .
C78 C 0.3658(8) 0.6222(4) 0.9069(5) 0.0547(10) Uani 1 1 d . . . . .
C79 C 0.3380(8) 0.6774(4) 0.9077(5) 0.0547(10) Uani 1 1 d . . . . .
H79 H 0.333076 0.696277 0.868456 0.066 Uiso 1 1 calc R U . . .
C80 C 0.3179(8) 0.7045(4) 0.9651(5) 0.0547(10) Uani 1 1 d . . . . .
H80 H 0.293705 0.740647 0.963354 0.066 Uiso 1 1 calc R U . . .
C81 C 0.3316(8) 0.6811(4) 1.0230(5) 0.0547(10) Uani 1 1 d . . . . .
H81 H 0.318715 0.700584 1.061273 0.066 Uiso 1 1 calc R U . . .
C82 C 0.3662(8) 0.6258(4) 1.0253(5) 0.0547(10) Uani 1 1 d . . . . .
H82 H 0.379601 0.607966 1.064683 0.066 Uiso 1 1 calc R U . . .
C83 C 0.3785(8) 0.6006(4) 0.9682(5) 0.0547(10) Uani 1 1 d . . . . .
H83 H 0.398173 0.563864 0.970140 0.066 Uiso 1 1 calc R U . . .
C84 C 0.4843(7) 0.5449(3) 0.8493(4) 0.048(2) Uani 1 1 d . . . . .
C85 C 0.4787(8) 0.4928(4) 0.8278(5) 0.053(3) Uani 1 1 d . . . . .
H85 H 0.404663 0.478870 0.813846 0.064 Uiso 1 1 calc R U . . .
C86 C 0.5784(9) 0.4603(5) 0.8261(5) 0.061(3) Uani 1 1 d . . . . .
H86 H 0.570201 0.425334 0.809596 0.073 Uiso 1 1 calc R U . . .
C87 C 0.6873(12) 0.4765(7) 0.8470(6) 0.095(6) Uani 1 1 d . . . . .
H87 H 0.754465 0.453759 0.846125 0.115 Uiso 1 1 calc R U . . .
C88 C 0.6938(9) 0.5292(7) 0.8701(5) 0.088(5) Uani 1 1 d . . . . .
H88 H 0.767191 0.543018 0.885167 0.106 Uiso 1 1 calc R U . . .
C89 C 0.5948(7) 0.5603(5) 0.8708(5) 0.060(3) Uani 1 1 d . . . . .
H89 H 0.602673 0.595357 0.887281 0.071 Uiso 1 1 calc R U . . .
C90 C 0.4000(7) 0.6269(3) 0.7811(4) 0.042(2) Uani 1 1 d . . . . .
C91 C 0.3090(9) 0.6600(3) 0.7584(5) 0.061(3) Uani 1 1 d . . . . .
H91 H 0.232988 0.659079 0.777497 0.073 Uiso 1 1 calc R U . . .
C92 C 0.3325(13) 0.6959(4) 0.7049(6) 0.073(4) Uani 1 1 d . . . . .
H92 H 0.270923 0.718342 0.689398 0.088 Uiso 1 1 calc R U . . .
C93 C 0.4403(13) 0.6978(4) 0.6770(6) 0.076(4) Uani 1 1 d . . . . .
H93 H 0.455105 0.721595 0.642733 0.092 Uiso 1 1 calc R U . . .
C94 C 0.5273(11) 0.6647(4) 0.6993(5) 0.068(3) Uani 1 1 d . . . . .
H94 H 0.603468 0.665978 0.680358 0.081 Uiso 1 1 calc R U . . .
C95 C 0.5075(8) 0.6297(3) 0.7483(4) 0.047(2) Uani 1 1 d . . . . .
H95 H 0.569552 0.606213 0.760519 0.057 Uiso 1 1 calc R U . . .
C96 C 0.7527(7) 0.5540(3) 0.3343(4) 0.0376(18) Uani 1 1 d . . . . .
C97 C 0.7774(6) 0.5314(3) 0.2743(5) 0.046(2) Uani 1 1 d . . . . .
H97 H 0.723031 0.537101 0.240059 0.056 Uiso 1 1 calc R U . . .
C98 C 0.8788(8) 0.5008(3) 0.2630(5) 0.049(2) Uani 1 1 d . . . . .
H98 H 0.890799 0.485176 0.222216 0.058 Uiso 1 1 calc R U . . .
C99 C 0.9590(7) 0.4938(3) 0.3098(5) 0.049(2) Uani 1 1 d . . . . .
H99 H 1.029520 0.474464 0.301288 0.059 Uiso 1 1 calc R U . . .
C100 C 0.9406(7) 0.5143(3) 0.3705(5) 0.048(2) Uani 1 1 d . . . . .
H100 H 0.996198 0.508196 0.404039 0.058 Uiso 1 1 calc R U . . .
C101 C 0.8383(6) 0.5439(3) 0.3811(4) 0.0387(18) Uani 1 1 d . . . . .
H101 H 0.826267 0.558063 0.422626 0.046 Uiso 1 1 calc R U . . .
C103 C 0.5165(7) 0.5439(3) 0.3527(4) 0.044(2) Uani 1 1 d . . . . .
C104 C 0.4089(8) 0.5607(5) 0.3784(5) 0.066(3) Uani 1 1 d . . . . .
H104 H 0.404469 0.594910 0.397512 0.079 Uiso 1 1 calc R U . . .
C105 C 0.3092(9) 0.5292(6) 0.3770(5) 0.075(4) Uani 1 1 d . . . . .
H105 H 0.237500 0.541965 0.394859 0.089 Uiso 1 1 calc R U . . .
C106 C 0.3122(10) 0.4795(7) 0.3500(6) 0.093(5) Uani 1 1 d . . . . .
H106 H 0.242182 0.458644 0.348171 0.111 Uiso 1 1 calc R U . . .
C107 C 0.4168(9) 0.4597(5) 0.3255(5) 0.068(3) Uani 1 1 d . . . . .
H107 H 0.419709 0.424844 0.308044 0.082 Uiso 1 1 calc R U . . .
C108 C 0.5181(8) 0.4917(4) 0.3267(4) 0.043(2) Uani 1 1 d . . . . .
H108 H 0.589890 0.478229 0.309636 0.052 Uiso 1 1 calc R U . . .
C109 C 0.6003(7) 0.6231(3) 0.2826(5) 0.046(2) Uani 1 1 d . . . . .
C110 C 0.6890(8) 0.6569(4) 0.2563(5) 0.055(2) Uani 1 1 d . . . . .
H110 H 0.765876 0.656686 0.275030 0.066 Uiso 1 1 calc R U . . .
C111 C 0.6675(9) 0.6899(4) 0.2044(5) 0.068(3) Uani 1 1 d . . . . .
H111 H 0.728835 0.711696 0.187872 0.082 Uiso 1 1 calc R U . . .
C112 C 0.5554(10) 0.6908(5) 0.1770(5) 0.071(4) Uani 1 1 d . . . . .
H112 H 0.539276 0.714249 0.142401 0.086 Uiso 1 1 calc R U . . .
C113 C 0.4681(10) 0.6586(5) 0.1992(5) 0.069(3) Uani 1 1 d . . . . .
H113 H 0.392120 0.659249 0.179374 0.082 Uiso 1 1 calc R U . . .
C114 C 0.4888(7) 0.6253(4) 0.2497(4) 0.048(2) Uani 1 1 d . . . . .
H114 H 0.426575 0.602671 0.263507 0.057 Uiso 1 1 calc R U . . .
C115 C 0.6420(7) 0.6225(3) 0.4093(4) 0.0384(18) Uani 1 1 d . . . . .
C116 C 0.6734(8) 0.6769(3) 0.4088(5) 0.050(2) Uani 1 1 d . . . . .
H116 H 0.680784 0.694791 0.369059 0.060 Uiso 1 1 calc R U . . .
C117 C 0.6940(8) 0.7053(4) 0.4665(5) 0.053(2) Uani 1 1 d . . . . .
H117 H 0.716055 0.741695 0.464089 0.064 Uiso 1 1 calc R U . . .
C118 C 0.6836(8) 0.6826(4) 0.5242(5) 0.057(2) Uani 1 1 d . . . . .
H118 H 0.698495 0.702212 0.562270 0.068 Uiso 1 1 calc R U . . .
C119 C 0.6490(10) 0.6278(4) 0.5264(6) 0.064(3) Uani 1 1 d . . . . .
H119 H 0.639953 0.610156 0.566279 0.077 Uiso 1 1 calc R U . . .
C120 C 0.6292(8) 0.6012(3) 0.4703(4) 0.045(2) Uani 1 1 d . . . . .
H120 H 0.604746 0.565161 0.473116 0.054 Uiso 1 1 calc R U . . .
C420 C 0.2986(19) 0.6500(6) 0.5258(8) 0.051(3) Uani 0.5 1 d . . P G 1
H42A H 0.239720 0.622852 0.514531 0.076 Uiso 0.5 1 calc R U P G 1
H42B H 0.322796 0.645470 0.570567 0.076 Uiso 0.5 1 calc R U P G 1
H42C H 0.367824 0.646235 0.498232 0.076 Uiso 0.5 1 calc R U P G 1
C421 C 0.3732(18) 0.6962(7) 0.5177(8) 0.051(3) Uani 0.5 1 d . . P G 2
H42D H 0.397552 0.670434 0.485238 0.076 Uiso 0.5 1 calc R U P G 2
H42E H 0.400375 0.684140 0.559924 0.076 Uiso 0.5 1 calc R U P G 2
H42F H 0.408362 0.730913 0.508290 0.076 Uiso 0.5 1 calc R U P G 2
B1 B 0.3768(8) 0.5885(4) 0.8430(5) 0.043(2) Uani 1 1 d . . . . .
B2 B 0.6276(8) 0.5865(4) 0.3449(4) 0.037(2) Uani 1 1 d . . . . .
Mo1 Mo 0.21889(5) 0.83105(2) 0.42649(3) 0.03621(15) Uani 1 1 d . . . . .
Mo2 Mo 0.20999(5) 0.33135(2) 0.06866(2) 0.03365(15) Uani 1 1 d . . . . .
N1 N 0.0458(7) 0.8447(3) 0.4771(4) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.0437(7) 0.8233(3) 0.3750(4) 0.0505(18) Uani 1 1 d . . . . .
N3 N 0.0397(7) 0.3424(2) 0.0111(4) 0.0473(19) Uani 1 1 d . . . . .
N4 N 0.0300(6) 0.3231(3) 0.1155(3) 0.0432(16) Uani 1 1 d . . . . .
P1 P 0.3184(3) 0.79723(8) 0.33161(10) 0.0502(6) Uani 1 1 d . . . . .
P2 P 0.1954(2) 0.73343(7) 0.44501(11) 0.0449(5) Uani 1 1 d . . . . .
P3 P 0.3145(2) 0.86351(7) 0.52322(9) 0.0368(5) Uani 1 1 d . . . . .
P4 P 0.2067(3) 0.92886(7) 0.40492(11) 0.0480(6) Uani 1 1 d . . . . .
P5 P 0.1924(2) 0.42939(7) 0.08508(11) 0.0371(5) Uani 1 1 d . . . . .
P6 P 0.3096(2) 0.36180(7) -0.02744(9) 0.0423(5) Uani 1 1 d . . . . .
P7 P 0.3081(2) 0.30167(8) 0.16643(9) 0.0371(5) Uani 1 1 d . . . . .
P8 P 0.1929(3) 0.23291(8) 0.05442(11) 0.0562(7) Uani 1 1 d . . . . .
C27 C 0.263(3) 0.2010(9) -0.0236(11) 0.054(3) Uani 0.55 1 d . . P B 1
H27A H 0.207110 0.207203 -0.059684 0.065 Uiso 0.55 1 calc R U P B 1
H27B H 0.336735 0.220360 -0.033288 0.065 Uiso 0.55 1 calc R U P B 1
C28 C 0.2910(18) 0.1414(6) -0.0210(8) 0.054(3) Uani 0.55 1 d . . P B 1
H28A H 0.347985 0.134531 0.013632 0.081 Uiso 0.55 1 calc R U P B 1
H28B H 0.324975 0.130139 -0.061749 0.081 Uiso 0.55 1 calc R U P B 1
H28C H 0.218065 0.121337 -0.013083 0.081 Uiso 0.55 1 calc R U P B 1
C27B C 0.222(3) 0.1992(12) -0.0138(14) 0.054(3) Uani 0.45 1 d . . P B 2
H27C H 0.186745 0.163256 -0.011641 0.065 Uiso 0.45 1 calc R U P B 2
H27D H 0.186702 0.218061 -0.050747 0.065 Uiso 0.45 1 calc R U P B 2
C28B C 0.350(2) 0.1945(7) -0.0227(9) 0.054(3) Uani 0.45 1 d . . P B 2
H28D H 0.383678 0.229840 -0.030632 0.081 Uiso 0.45 1 calc R U P B 2
H28E H 0.365963 0.171366 -0.059283 0.081 Uiso 0.45 1 calc R U P B 2
H28F H 0.386362 0.179343 0.015881 0.081 Uiso 0.45 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 C5 1.506(12) . ?
C4 P3 1.852(8) . ?
C5 P4 1.872(9) . ?
C7 C8 1.535(12) . ?
C7 P4 1.825(13) . ?
C9 C10 1.556(11) . ?
C9 P4 1.836(12) . ?
C11 C12 1.520(12) . ?
C11 P3 1.839(9) . ?
C13 C14 1.553(13) . ?
C13 P3 1.828(8) . ?
C16 C17 1.547(12) . ?
C16 P6 1.861(9) . ?
C17 P5 1.818(9) . ?
C19 C20 1.54(2) . ?
C19 P5 1.959(19) . ?
C19B C20B 1.46(3) . ?
C19B P5 1.72(3) . ?
C21 C22 1.508(11) . ?
C21 P5 1.847(8) . ?
C23 C24 1.537(12) . ?
C23 P6 1.871(9) . ?
C25 C26 1.505(15) . ?
C25 P6 1.799(11) . ?
C31 C32 1.543(14) . ?
C31 P8 1.807(11) . ?
C32 P7 1.860(10) . ?
C34 C35 1.517(16) . ?
C34 P7 1.814(11) . ?
C36 C37 1.528(10) . ?
C36 P7 1.853(8) . ?
C38 C39 1.516(18) . ?
C38 P8 1.981(18) . ?
C38B C39B 1.56(5) . ?
C38B P8 1.58(4) . ?
C41 C420 1.402(19) . ?
C41 C421 1.41(2) . ?
C41 P2 1.825(10) . ?
C44 C45 1.57(2) . ?
C44 P2 1.817(19) . ?
C45 P1 1.92(2) . ?
C44B C45B 1.54(2) . ?
C44B P2 1.92(2) . ?
C45B P1 1.77(2) . ?
C47 C48 1.52(2) . ?
C47 P1 1.833(14) . ?
C49 C50 1.506(13) . ?
C49 P1 1.852(8) . ?
C51 C52 1.559(15) . ?
C51 P2 1.813(12) . ?
C54 N3 1.292(12) . ?
C54 N4 1.337(10) . ?
C56 N3 1.465(12) . ?
C56 C58 1.490(17) . ?
C56 C57 1.56(2) . ?
C56 C57B 1.63(2) . ?
C59 N4 1.442(12) . ?
C59 C60 1.524(13) . ?
C59 C61 1.534(12) . ?
C63 N2 1.250(11) . ?
C63 N1 1.360(12) . ?
C65 N1 1.462(12) . ?
C65 C66 1.558(15) . ?
C65 C67 1.587(14) . ?
C68 N2 1.504(12) . ?
C68 C70 1.515(16) . ?
C68 C69 1.514(12) . ?
C71 C76 1.363(19) . ?
C71 C72 1.41(2) . ?
C71 B1 1.673(13) . ?
C72 C73 1.394(13) . ?
C73 C74 1.336(19) . ?
C74 C75 1.35(2) . ?
C75 C76 1.409(13) . ?
C78 C83 1.399(13) . ?
C78 C79 1.423(13) . ?
C78 B1 1.588(16) . ?
C79 C80 1.401(15) . ?
C80 C81 1.355(13) . ?
C81 C82 1.445(13) . ?
C82 C83 1.362(15) . ?
C84 C89 1.379(13) . ?
C84 C85 1.387(15) . ?
C84 B1 1.641(11) . ?
C85 C86 1.391(12) . ?
C86 C87 1.36(2) . ?
C87 C88 1.41(2) . ?
C88 C89 1.364(15) . ?
C90 C91 1.402(12) . ?
C90 C95 1.400(13) . ?
C90 B1 1.638(12) . ?
C91 C92 1.465(15) . ?
C92 C93 1.354(19) . ?
C93 C94 1.367(17) . ?
C94 C95 1.371(12) . ?
C96 C101 1.394(11) . ?
C96 C97 1.409(13) . ?
C96 B2 1.648(12) . ?
C97 C98 1.401(12) . ?
C98 C99 1.341(13) . ?
C99 C100 1.389(14) . ?
C100 C101 1.393(12) . ?
C103 C104 1.397(14) . ?
C103 C108 1.422(13) . ?
C103 B2 1.658(11) . ?
C104 C105 1.378(14) . ?
C105 C106 1.37(2) . ?
C106 C107 1.384(19) . ?
C107 C108 1.399(13) . ?
C109 C110 1.427(12) . ?
C109 C114 1.431(12) . ?
C109 B2 1.622(11) . ?
C110 C111 1.388(13) . ?
C111 C112 1.385(17) . ?
C112 C113 1.360(17) . ?
C113 C114 1.368(13) . ?
C115 C120 1.391(11) . ?
C115 C116 1.413(12) . ?
C115 B2 1.632(13) . ?
C116 C117 1.420(14) . ?
C117 C118 1.342(14) . ?
C118 C119 1.435(15) . ?
C119 C120 1.369(15) . ?
Mo1 N2 2.254(8) . ?
Mo1 N1 2.256(8) . ?
Mo1 P3 2.428(2) . ?
Mo1 P1 2.441(2) . ?
Mo1 P2 2.500(2) . ?
Mo1 P4 2.505(2) . ?
Mo2 N4 2.272(7) . ?
Mo2 N3 2.278(7) . ?
Mo2 P6 2.435(2) . ?
Mo2 P7 2.4363(19) . ?
Mo2 P5 2.4981(19) . ?
Mo2 P8 2.501(2) . ?
P8 C27B 1.70(3) . ?
P8 C27 1.986(19) . ?
C27 C28 1.54(3) . ?
C27B C28B 1.46(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C4 P3 108.7(6) . . ?
C4 C5 P4 110.8(7) . . ?
C8 C7 P4 117.6(8) . . ?
C10 C9 P4 117.1(8) . . ?
C12 C11 P3 115.7(5) . . ?
C14 C13 P3 117.1(7) . . ?
C17 C16 P6 107.6(6) . . ?
C16 C17 P5 111.8(6) . . ?
C20 C19 P5 106.7(15) . . ?
C20B C19B P5 141(2) . . ?
C22 C21 P5 119.0(6) . . ?
C24 C23 P6 114.4(7) . . ?
C26 C25 P6 117.6(6) . . ?
C32 C31 P8 111.3(8) . . ?
C31 C32 P7 108.2(7) . . ?
C35 C34 P7 116.5(7) . . ?
C37 C36 P7 117.1(7) . . ?
C39 C38 P8 117.8(13) . . ?
C39B C38B P8 110(2) . . ?
C420 C41 P2 130.1(11) . . ?
C421 C41 P2 111.3(9) . . ?
C45 C44 P2 110.1(11) . . ?
C44 C45 P1 108.6(12) . . ?
C45B C44B P2 107.6(12) . . ?
C44B C45B P1 112.5(12) . . ?
C48 C47 P1 113.9(8) . . ?
C50 C49 P1 116.8(7) . . ?
C52 C51 P2 122.2(8) . . ?
N3 C54 N4 117.1(8) . . ?
N3 C56 C58 115.3(11) . . ?
N3 C56 C57 110.3(9) . . ?
C58 C56 C57 100.7(11) . . ?
N3 C56 C57B 112.9(9) . . ?
C58 C56 C57B 121.8(12) . . ?
N4 C59 C60 114.7(9) . . ?
N4 C59 C61 111.8(7) . . ?
C60 C59 C61 109.8(9) . . ?
N2 C63 N1 115.2(9) . . ?
N1 C65 C66 112.0(8) . . ?
N1 C65 C67 110.5(9) . . ?
C66 C65 C67 107.8(9) . . ?
N2 C68 C70 112.6(9) . . ?
N2 C68 C69 111.2(7) . . ?
C70 C68 C69 110.2(9) . . ?
C76 C71 C72 113.8(10) . . ?
C76 C71 B1 127.1(13) . . ?
C72 C71 B1 119.1(11) . . ?
C73 C72 C71 121.9(13) . . ?
C74 C73 C72 122.3(15) . . ?
C73 C74 C75 117.8(10) . . ?
C74 C75 C76 120.7(13) . . ?
C71 C76 C75 123.5(15) . . ?
C83 C78 C79 113.0(10) . . ?
C83 C78 B1 123.7(8) . . ?
C79 C78 B1 123.3(8) . . ?
C80 C79 C78 121.5(9) . . ?
C81 C80 C79 122.5(9) . . ?
C80 C81 C82 118.4(11) . . ?
C83 C82 C81 116.8(9) . . ?
C82 C83 C78 127.7(9) . . ?
C89 C84 C85 114.3(8) . . ?
C89 C84 B1 120.3(9) . . ?
C85 C84 B1 125.0(8) . . ?
C84 C85 C86 121.9(10) . . ?
C87 C86 C85 123.0(12) . . ?
C86 C87 C88 115.7(9) . . ?
C89 C88 C87 120.1(13) . . ?
C88 C89 C84 125.0(13) . . ?
C91 C90 C95 116.1(8) . . ?
C91 C90 B1 119.7(8) . . ?
C95 C90 B1 124.2(7) . . ?
C90 C91 C92 119.3(11) . . ?
C93 C92 C91 121.3(10) . . ?
C92 C93 C94 118.5(10) . . ?
C95 C94 C93 121.7(12) . . ?
C94 C95 C90 123.1(9) . . ?
C101 C96 C97 114.3(7) . . ?
C101 C96 B2 125.9(8) . . ?
C97 C96 B2 119.7(7) . . ?
C98 C97 C96 122.7(8) . . ?
C99 C98 C97 119.9(9) . . ?
C98 C99 C100 120.9(8) . . ?
C99 C100 C101 118.3(8) . . ?
C100 C101 C96 123.9(9) . . ?
C104 C103 C108 116.2(8) . . ?
C104 C103 B2 120.2(9) . . ?
C108 C103 B2 123.1(8) . . ?
C105 C104 C103 122.0(13) . . ?
C106 C105 C104 120.7(12) . . ?
C105 C106 C107 120.4(10) . . ?
C106 C107 C108 119.0(13) . . ?
C107 C108 C103 121.7(10) . . ?
C110 C109 C114 114.1(8) . . ?
C110 C109 B2 121.2(8) . . ?
C114 C109 B2 124.7(7) . . ?
C111 C110 C109 122.7(9) . . ?
C112 C111 C110 119.1(9) . . ?
C113 C112 C111 120.7(9) . . ?
C112 C113 C114 120.6(11) . . ?
C113 C114 C109 122.7(9) . . ?
C120 C115 C116 114.1(8) . . ?
C120 C115 B2 122.3(7) . . ?
C116 C115 B2 123.6(7) . . ?
C115 C116 C117 121.3(8) . . ?
C118 C117 C116 122.4(9) . . ?
C117 C118 C119 117.6(10) . . ?
C120 C119 C118 118.9(9) . . ?
C119 C120 C115 125.6(8) . . ?
C78 B1 C90 111.4(7) . . ?
C78 B1 C84 110.5(7) . . ?
C90 B1 C84 109.6(7) . . ?
C78 B1 C71 107.2(8) . . ?
C90 B1 C71 109.4(8) . . ?
C84 B1 C71 108.6(7) . . ?
C109 B2 C115 111.5(7) . . ?
C109 B2 C96 109.3(6) . . ?
C115 B2 C96 107.8(6) . . ?
C109 B2 C103 107.9(6) . . ?
C115 B2 C103 110.3(7) . . ?
C96 B2 C103 110.1(7) . . ?
N2 Mo1 N1 58.5(3) . . ?
N2 Mo1 P3 144.2(2) . . ?
N1 Mo1 P3 86.5(2) . . ?
N2 Mo1 P1 89.3(2) . . ?
N1 Mo1 P1 147.2(2) . . ?
P3 Mo1 P1 126.20(9) . . ?
N2 Mo1 P2 83.96(18) . . ?
N1 Mo1 P2 89.04(18) . . ?
P3 Mo1 P2 104.37(7) . . ?
P1 Mo1 P2 80.44(8) . . ?
N2 Mo1 P4 87.28(18) . . ?
N1 Mo1 P4 83.61(18) . . ?
P3 Mo1 P4 80.99(7) . . ?
P1 Mo1 P4 102.76(8) . . ?
P2 Mo1 P4 170.66(9) . . ?
N4 Mo2 N3 59.1(3) . . ?
N4 Mo2 P6 143.66(18) . . ?
N3 Mo2 P6 85.3(2) . . ?
N4 Mo2 P7 90.67(18) . . ?
N3 Mo2 P7 149.1(2) . . ?
P6 Mo2 P7 125.43(8) . . ?
N4 Mo2 P5 87.64(18) . . ?
N3 Mo2 P5 83.34(16) . . ?
P6 Mo2 P5 80.85(7) . . ?
P7 Mo2 P5 102.90(7) . . ?
N4 Mo2 P8 83.80(19) . . ?
N3 Mo2 P8 89.67(16) . . ?
P6 Mo2 P8 104.40(8) . . ?
P7 Mo2 P8 80.26(8) . . ?
P5 Mo2 P8 170.93(9) . . ?
C63 N1 C65 123.4(9) . . ?
C63 N1 Mo1 91.5(5) . . ?
C65 N1 Mo1 144.5(7) . . ?
C63 N2 C68 122.3(8) . . ?
C63 N2 Mo1 94.7(6) . . ?
C68 N2 Mo1 142.9(7) . . ?
C54 N3 C56 119.2(9) . . ?
C54 N3 Mo2 92.3(5) . . ?
C56 N3 Mo2 147.2(8) . . ?
C54 N4 C59 124.2(8) . . ?
C54 N4 Mo2 91.4(6) . . ?
C59 N4 Mo2 144.5(5) . . ?
C45B P1 C47 90.0(9) . . ?
C45B P1 C49 109.1(7) . . ?
C47 P1 C49 102.9(5) . . ?
C47 P1 C45 110.4(8) . . ?
C49 P1 C45 97.6(7) . . ?
C45B P1 Mo1 111.3(8) . . ?
C47 P1 Mo1 119.0(4) . . ?
C49 P1 Mo1 120.3(3) . . ?
C45 P1 Mo1 104.6(7) . . ?
C51 P2 C44 91.6(8) . . ?
C51 P2 C41 103.5(5) . . ?
C44 P2 C41 107.1(7) . . ?
C51 P2 C44B 112.2(7) . . ?
C41 P2 C44B 94.2(7) . . ?
C51 P2 Mo1 116.4(3) . . ?
C44 P2 Mo1 111.1(7) . . ?
C41 P2 Mo1 122.6(4) . . ?
C44B P2 Mo1 105.9(6) . . ?
C13 P3 C11 102.0(4) . . ?
C13 P3 C4 105.0(4) . . ?
C11 P3 C4 100.3(4) . . ?
C13 P3 Mo1 119.4(3) . . ?
C11 P3 Mo1 120.3(2) . . ?
C4 P3 Mo1 107.4(3) . . ?
C7 P4 C9 100.7(5) . . ?
C7 P4 C5 102.3(5) . . ?
C9 P4 C5 106.9(4) . . ?
C7 P4 Mo1 118.6(3) . . ?
C9 P4 Mo1 119.9(4) . . ?
C5 P4 Mo1 106.8(3) . . ?
C19B P5 C17 94.8(9) . . ?
C19B P5 C21 111.7(10) . . ?
C17 P5 C21 103.1(4) . . ?
C17 P5 C19 109.5(6) . . ?
C21 P5 C19 97.4(7) . . ?
C19B P5 Mo2 116.4(9) . . ?
C17 P5 Mo2 107.9(3) . . ?
C21 P5 Mo2 118.9(3) . . ?
C19 P5 Mo2 118.7(6) . . ?
C25 P6 C16 100.9(5) . . ?
C25 P6 C23 102.0(4) . . ?
C16 P6 C23 104.8(4) . . ?
C25 P6 Mo2 119.9(3) . . ?
C16 P6 Mo2 107.4(4) . . ?
C23 P6 Mo2 119.4(3) . . ?
C34 P7 C36 102.3(4) . . ?
C34 P7 C32 104.0(6) . . ?
C36 P7 C32 100.6(4) . . ?
C34 P7 Mo2 117.9(3) . . ?
C36 P7 Mo2 120.8(3) . . ?
C32 P7 Mo2 108.7(3) . . ?
C38B P8 C27B 93.9(18) . . ?
C38B P8 C31 84.4(14) . . ?
C27B P8 C31 105.7(12) . . ?
C31 P8 C38 104.6(7) . . ?
C31 P8 C27 101.1(10) . . ?
C38 P8 C27 110.6(10) . . ?
C38B P8 Mo2 130.4(16) . . ?
C27B P8 Mo2 125.5(10) . . ?
C31 P8 Mo2 108.4(3) . . ?
C38 P8 Mo2 112.8(5) . . ?
C27 P8 Mo2 117.8(7) . . ?
C28 C27 P8 116.7(14) . . ?
C28B C27B P8 110(2) . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.076



