# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Compound_3a
_database_code_depnum_ccdc_archive 'CCDC 1835465'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H55 B2 Mo2 N12 O4 P, 0.75(C H2 Cl2)'
_chemical_formula_sum            'C42.75 H56.50 B2 Cl1.50 Mo2 N12 O4 P'
_chemical_formula_weight         1100.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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                   10.6555(4)
_cell_length_b                   12.0934(4)
_cell_length_c                   21.6561(7)
_cell_angle_alpha                84.805(3)
_cell_angle_beta                 77.532(3)
_cell_angle_gamma                67.728(3)
_cell_volume                     2521.42(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    11239
_cell_measurement_theta_min      3.6900
_cell_measurement_theta_max      29.6170

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1127
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.569
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.661
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_reflns_number            24775
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.401
_diffrn_reflns_theta_max         29.866
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11909
_reflns_number_gt                9955
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0327P)²+2.4252P] 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         11909
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Mo1 Mo 0.22607(2) 0.24291(2) 0.87783(2) 0.02251(6) Uani 1 1 d . . . . .
Mo2 Mo 0.28686(2) 0.31876(2) 0.61070(2) 0.01828(6) Uani 1 1 d . . . . .
P P 0.43948(7) 0.32172(6) 0.74301(3) 0.02111(14) Uani 1 1 d . . . . .
C9 C 0.3415(3) 0.2930(3) 0.92253(12) 0.0309(6) Uani 1 1 d . . . . .
N4 N -0.0376(2) 0.1947(2) 0.86249(10) 0.0253(5) Uani 1 1 d . . . . .
O1 O 0.4198(2) 0.3135(2) 0.94398(10) 0.0479(6) Uani 1 1 d . . . . .
N12 N 0.1455(2) 0.24744(19) 0.51224(10) 0.0218(4) Uani 1 1 d . . . . .
N1 N 0.1204(2) 0.1720(2) 0.96911(10) 0.0278(5) Uani 1 1 d . . . . .
N11 N 0.1992(2) 0.33156(19) 0.51989(9) 0.0222(4) Uani 1 1 d . . . . .
N8 N 0.0367(2) 0.23436(19) 0.62611(10) 0.0216(4) Uani 1 1 d . . . . .
N7 N 0.0850(2) 0.30434(19) 0.65367(9) 0.0211(4) Uani 1 1 d . . . . .
N10 N 0.2663(2) 0.07775(19) 0.58030(9) 0.0215(4) Uani 1 1 d . . . . .
N5 N -0.0958(2) 0.3869(2) 0.91734(10) 0.0255(5) Uani 1 1 d . . . . .
N3 N 0.1006(2) 0.1679(2) 0.83705(10) 0.0248(5) Uani 1 1 d . . . . .
O4 O 0.1841(3) 0.59776(19) 0.62417(12) 0.0475(6) Uani 1 1 d . . . . .
B1 B -0.1015(3) 0.2612(3) 0.92546(14) 0.0279(7) Uani 1 1 d . . . . .
N2 N -0.0186(2) 0.1927(2) 0.97670(10) 0.0263(5) Uani 1 1 d . . . . .
O2 O 0.4925(3) 0.0095(2) 0.85736(12) 0.0569(7) Uani 1 1 d . . . . .
C19 C -0.0911(3) 0.1412(2) 0.82893(12) 0.0290(6) Uani 1 1 d . . . . .
N9 N 0.3565(2) 0.12493(18) 0.59322(9) 0.0201(4) Uani 1 1 d . . . . .
O3 O 0.5603(2) 0.3457(2) 0.53350(10) 0.0452(6) Uani 1 1 d . . . . .
C39 C -0.0937(3) 0.2503(2) 0.65583(13) 0.0272(6) Uani 1 1 d . . . . .
N6 N 0.0303(2) 0.4003(2) 0.90405(10) 0.0251(5) Uani 1 1 d . . . . .
C29 C 0.4750(3) 0.0330(2) 0.59649(12) 0.0249(5) Uani 1 1 d . . . . .
C20 C 0.0140(3) 0.0778(3) 0.78128(12) 0.0300(6) Uani 1 1 d . . . . .
H20 H 0.0074 0.0320 0.7508 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5958(3) 0.0491(3) 0.61224(16) 0.0392(7) Uani 1 1 d . . . . .
H28A H 0.6300 0.0957 0.5796 0.059 Uiso 1 1 calc R U . . .
H28B H 0.6673 -0.0276 0.6154 0.059 Uiso 1 1 calc R U . . .
H28C H 0.5682 0.0897 0.6519 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3924(3) 0.0921(3) 0.86475(13) 0.0335(6) Uani 1 1 d . . . . .
C42 C -0.0034(3) 0.4474(3) 0.74286(13) 0.0346(7) Uani 1 1 d . . . . .
H42A H 0.0826 0.4112 0.7571 0.052 Uiso 1 1 calc R U . . .
H42B H -0.0787 0.4661 0.7787 0.052 Uiso 1 1 calc R U . . .
H42C H -0.0055 0.5195 0.7197 0.052 Uiso 1 1 calc R U . . .
C16 C -0.1992(3) 0.4938(3) 0.92832(12) 0.0300(6) Uani 1 1 d . . . . .
C15 C -0.1407(3) 0.5786(3) 0.92270(13) 0.0335(6) Uani 1 1 d . . . . .
H15 H -0.1871 0.6607 0.9275 0.040 Uiso 1 1 calc R U . . .
C24 C -0.0614(3) 0.1470(2) 1.03279(12) 0.0292(6) Uani 1 1 d . . . . .
C14 C 0.0023(3) 0.5172(3) 0.90834(12) 0.0295(6) Uani 1 1 d . . . . .
C34 C 0.1921(3) 0.3994(2) 0.46740(12) 0.0249(5) Uani 1 1 d . . . . .
C40 C -0.1296(3) 0.3304(3) 0.70353(13) 0.0300(6) Uani 1 1 d . . . . .
H40 H -0.2135 0.3578 0.7321 0.036 Uiso 1 1 calc R U . . .
C36 C 0.1078(3) 0.2632(3) 0.45533(12) 0.0263(6) Uani 1 1 d . . . . .
C23 C -0.2085(3) 0.1558(3) 1.05601(13) 0.0387(7) Uani 1 1 d . . . . .
H23A H -0.2682 0.2383 1.0612 0.058 Uiso 1 1 calc R U . . .
H23B H -0.2158 0.1146 1.0958 0.058 Uiso 1 1 calc R U . . .
H23C H -0.2352 0.1201 1.0258 0.058 Uiso 1 1 calc R U . . .
C33 C 0.2356(3) 0.5044(3) 0.45936(13) 0.0343(7) Uani 1 1 d . . . . .
H33A H 0.1797 0.5615 0.4918 0.051 Uiso 1 1 calc R U . . .
H33B H 0.2239 0.5406 0.4186 0.051 Uiso 1 1 calc R U . . .
H33C H 0.3310 0.4785 0.4625 0.051 Uiso 1 1 calc R U . . .
C41 C -0.0169(3) 0.3629(2) 0.70102(11) 0.0246(5) Uani 1 1 d . . . . .
C35 C 0.1373(3) 0.3583(3) 0.42560(12) 0.0295(6) Uani 1 1 d . . . . .
H35 H 0.1234 0.3890 0.3856 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4112(3) 0.4832(2) 0.74570(12) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.3121 0.5307 0.7502 0.030 Uiso 1 1 calc R U . . .
C38 C -0.1747(3) 0.1849(3) 0.63774(16) 0.0415(8) Uani 1 1 d . . . . .
H38A H -0.1870 0.2054 0.5950 0.062 Uiso 1 1 calc R U . . .
H38B H -0.2635 0.2070 0.6656 0.062 Uiso 1 1 calc R U . . .
H38C H -0.1255 0.1003 0.6410 0.062 Uiso 1 1 calc R U . . .
C27 C 0.3083(3) 0.0734(3) 1.02861(14) 0.0398(7) Uani 1 1 d . . . . .
H27A H 0.3619 -0.0002 1.0065 0.060 Uiso 1 1 calc R U . . .
H27B H 0.3123 0.0614 1.0727 0.060 Uiso 1 1 calc R U . . .
H27C H 0.3451 0.1334 1.0115 0.060 Uiso 1 1 calc R U . . .
C31 C 0.3289(3) -0.0424(2) 0.57605(12) 0.0261(6) Uani 1 1 d . . . . .
C30 C 0.4616(3) -0.0734(2) 0.58550(13) 0.0290(6) Uani 1 1 d . . . . .
H30 H 0.5288 -0.1499 0.5847 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2730(3) 0.0468(3) 0.74782(13) 0.0333(6) Uani 1 1 d . . . . .
H22A H 0.3062 0.1105 0.7348 0.050 Uiso 1 1 calc R U . . .
H22B H 0.2698 0.0096 0.7112 0.050 Uiso 1 1 calc R U . . .
H22C H 0.3342 -0.0113 0.7718 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1615(3) 0.1132(3) 1.02111(12) 0.0310(6) Uani 1 1 d . . . . .
C2 C 0.3579(3) 0.3173(2) 0.67945(11) 0.0204(5) Uani 1 1 d . . . . .
C32 C 0.2548(4) -0.1205(3) 0.56592(15) 0.0391(7) Uani 1 1 d . . . . .
H32A H 0.1753 -0.1080 0.5993 0.059 Uiso 1 1 calc R U . . .
H32B H 0.3158 -0.2027 0.5659 0.059 Uiso 1 1 calc R U . . .
H32C H 0.2257 -0.1007 0.5260 0.059 Uiso 1 1 calc R U . . .
C18 C -0.2415(3) 0.1582(3) 0.84281(15) 0.0394(7) Uani 1 1 d . . . . .
H18A H -0.2656 0.1292 0.8847 0.059 Uiso 1 1 calc R U . . .
H18B H -0.2586 0.1146 0.8127 0.059 Uiso 1 1 calc R U . . .
H18C H -0.2966 0.2416 0.8399 0.059 Uiso 1 1 calc R U . . .
C37 C 0.0414(3) 0.1881(3) 0.43439(14) 0.0367(7) Uani 1 1 d . . . . .
H37A H 0.0911 0.1055 0.4431 0.055 Uiso 1 1 calc R U . . .
H37B H 0.0433 0.1992 0.3898 0.055 Uiso 1 1 calc R U . . .
H37C H -0.0527 0.2112 0.4568 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4889(3) 0.5183(2) 0.68353(13) 0.0290(6) Uani 1 1 d . . . . .
H8A H 0.5860 0.4674 0.6774 0.035 Uiso 1 1 calc R U . . .
H8B H 0.4525 0.5058 0.6485 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1140(3) 0.5667(3) 0.89890(15) 0.0384(7) Uani 1 1 d . . . . .
H13A H 0.1683 0.5354 0.9310 0.058 Uiso 1 1 calc R U . . .
H13B H 0.0733 0.6523 0.9016 0.058 Uiso 1 1 calc R U . . .
H13C H 0.1722 0.5444 0.8580 0.058 Uiso 1 1 calc R U . . .
C25 C 0.0491(3) 0.0968(3) 1.06176(12) 0.0328(7) Uani 1 1 d . . . . .
H25 H 0.0495 0.0589 1.1011 0.039 Uiso 1 1 calc R U . . .
C1 C 0.3177(3) 0.2951(2) 0.80818(11) 0.0224(5) Uani 1 1 d . . . . .
C6 C 0.5230(4) 0.6738(3) 0.73999(17) 0.0485(9) Uani 1 1 d . . . . .
H6A H 0.6215 0.6291 0.7359 0.058 Uiso 1 1 calc R U . . .
H6B H 0.5073 0.7582 0.7405 0.058 Uiso 1 1 calc R U . . .
C17 C -0.3483(3) 0.5083(3) 0.94357(16) 0.0422(7) Uani 1 1 d . . . . .
H17A H -0.3670 0.4684 0.9123 0.063 Uiso 1 1 calc R U . . .
H17B H -0.4051 0.5918 0.9437 0.063 Uiso 1 1 calc R U . . .
H17C H -0.3685 0.4742 0.9845 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4630(3) 0.5083(3) 0.80181(13) 0.0311(6) Uani 1 1 d . . . . .
H4A H 0.4106 0.4896 0.8411 0.037 Uiso 1 1 calc R U . . .
H4B H 0.5596 0.4577 0.7992 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4468(4) 0.6394(3) 0.80152(16) 0.0438(8) Uani 1 1 d . . . . .
H5A H 0.3493 0.6895 0.8075 0.053 Uiso 1 1 calc R U . . .
H5B H 0.4825 0.6532 0.8365 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1316(3) 0.0958(2) 0.78766(12) 0.0271(6) Uani 1 1 d . . . . .
B2 B 0.1251(3) 0.1606(3) 0.56705(14) 0.0233(6) Uani 1 1 d . . . . .
C7 C 0.4744(4) 0.6484(3) 0.68378(15) 0.0412(7) Uani 1 1 d . . . . .
H7A H 0.5287 0.6664 0.6450 0.049 Uiso 1 1 calc R U . . .
H7B H 0.3784 0.6997 0.6854 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4614(3) 0.3334(2) 0.56039(12) 0.0278(6) Uani 1 1 d . . . . .
C11 C 0.2152(3) 0.4970(3) 0.61883(13) 0.0291(6) Uani 1 1 d . . . . .
Cl1 Cl 0.0506(2) -0.23295(18) 0.74933(11) 0.1068(6) Uani 0.75 1 d . . P . .
Cl2 Cl -0.2303(3) -0.1389(4) 0.74433(15) 0.1988(18) Uani 0.75 1 d . . P . .
C98 C -0.1088(10) -0.2050(7) 0.7854(3) 0.107(3) Uani 0.75 1 d . . P . .
H98A H -0.1273 -0.1555 0.8216 0.128 Uiso 0.75 1 calc R U P . .
H98B H -0.1166 -0.2801 0.8015 0.128 Uiso 0.75 1 calc R U P . .
H2 H 0.067(3) 0.110(3) 0.5540(13) 0.029(7) Uiso 1 1 d . . . . .
H1 H -0.207(3) 0.268(2) 0.9396(12) 0.022(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
Mo1 C1 1.813(2) . ?
Mo1 C10 1.994(3) . ?
Mo1 C9 2.001(3) . ?
Mo1 N3 2.228(2) . ?
Mo1 N6 2.229(2) . ?
Mo1 N1 2.319(2) . ?
Mo2 C2 1.806(2) . ?
Mo2 C12 2.004(3) . ?
Mo2 C11 2.006(3) . ?
Mo2 N9 2.216(2) . ?
Mo2 N7 2.216(2) . ?
Mo2 N11 2.322(2) . ?
P C2 1.794(2) . ?
P C1 1.795(2) . ?
P C3 1.865(3) . ?
C9 O1 1.148(3) . ?
N4 C19 1.348(3) . ?
N4 N3 1.377(3) . ?
N4 B1 1.534(4) . ?
N12 C36 1.353(3) . ?
N12 N11 1.379(3) . ?
N12 B2 1.548(3) . ?
N1 C26 1.341(3) . ?
N1 N2 1.380(3) . ?
N11 C34 1.339(3) . ?
N8 C39 1.348(3) . ?
N8 N7 1.375(3) . ?
N8 B2 1.539(4) . ?
N7 C41 1.342(3) . ?
N10 C31 1.352(3) . ?
N10 N9 1.375(3) . ?
N10 B2 1.530(4) . ?
N5 C16 1.343(4) . ?
N5 N6 1.380(3) . ?
N5 B1 1.537(4) . ?
N3 C21 1.346(3) . ?
O4 C11 1.145(3) . ?
B1 N2 1.550(4) . ?
N2 C24 1.349(3) . ?
O2 C10 1.143(4) . ?
C19 C20 1.379(4) . ?
C19 C18 1.502(4) . ?
N9 C29 1.340(3) . ?
O3 C12 1.145(3) . ?
C39 C40 1.372(4) . ?
C39 C38 1.498(4) . ?
N6 C14 1.338(3) . ?
C29 C30 1.394(4) . ?
C29 C28 1.483(4) . ?
C20 C21 1.387(4) . ?
C42 C41 1.491(4) . ?
C16 C15 1.373(4) . ?
C16 C17 1.495(4) . ?
C15 C14 1.396(4) . ?
C24 C25 1.363(4) . ?
C24 C23 1.504(4) . ?
C14 C13 1.493(4) . ?
C34 C35 1.391(4) . ?
C34 C33 1.493(4) . ?
C40 C41 1.388(4) . ?
C36 C35 1.374(4) . ?
C36 C37 1.494(4) . ?
C3 C4 1.535(4) . ?
C3 C8 1.536(3) . ?
C27 C26 1.494(4) . ?
C31 C30 1.374(4) . ?
C31 C32 1.497(4) . ?
C22 C21 1.490(4) . ?
C26 C25 1.393(4) . ?
C8 C7 1.522(4) . ?
C6 C5 1.516(5) . ?
C6 C7 1.518(5) . ?
C4 C5 1.528(4) . ?
Cl1 C98 1.628(9) . ?
Cl2 C98 1.640(9) . ?

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
C1 Mo1 C10 84.42(12) . . ?
C1 Mo1 C9 83.37(11) . . ?
C10 Mo1 C9 83.13(12) . . ?
C1 Mo1 N3 102.59(9) . . ?
C10 Mo1 N3 93.07(10) . . ?
C9 Mo1 N3 172.65(10) . . ?
C1 Mo1 N6 103.09(10) . . ?
C10 Mo1 N6 172.46(10) . . ?
C9 Mo1 N6 96.97(10) . . ?
N3 Mo1 N6 85.97(8) . . ?
C1 Mo1 N1 176.74(10) . . ?
C10 Mo1 N1 93.32(10) . . ?
C9 Mo1 N1 94.04(9) . . ?
N3 Mo1 N1 79.85(8) . . ?
N6 Mo1 N1 79.15(8) . . ?
C2 Mo2 C12 85.78(10) . . ?
C2 Mo2 C11 84.55(11) . . ?
C12 Mo2 C11 86.05(11) . . ?
C2 Mo2 N9 101.20(10) . . ?
C12 Mo2 N9 94.19(9) . . ?
C11 Mo2 N9 174.25(9) . . ?
C2 Mo2 N7 102.09(9) . . ?
C12 Mo2 N7 172.12(9) . . ?
C11 Mo2 N7 94.29(10) . . ?
N9 Mo2 N7 84.69(7) . . ?
C2 Mo2 N11 176.21(9) . . ?
C12 Mo2 N11 91.70(9) . . ?
C11 Mo2 N11 92.46(9) . . ?
N9 Mo2 N11 81.79(7) . . ?
N7 Mo2 N11 80.42(7) . . ?
C2 P C1 99.14(11) . . ?
C2 P C3 102.51(12) . . ?
C1 P C3 106.29(12) . . ?
O1 C9 Mo1 172.7(3) . . ?
C19 N4 N3 109.8(2) . . ?
C19 N4 B1 129.8(2) . . ?
N3 N4 B1 119.8(2) . . ?
C36 N12 N11 109.8(2) . . ?
C36 N12 B2 129.8(2) . . ?
N11 N12 B2 120.26(19) . . ?
C26 N1 N2 106.7(2) . . ?
C26 N1 Mo1 135.13(19) . . ?
N2 N1 Mo1 118.20(16) . . ?
C34 N11 N12 106.2(2) . . ?
C34 N11 Mo2 136.06(17) . . ?
N12 N11 Mo2 117.62(15) . . ?
C39 N8 N7 109.7(2) . . ?
C39 N8 B2 129.7(2) . . ?
N7 N8 B2 120.47(19) . . ?
C41 N7 N8 106.8(2) . . ?
C41 N7 Mo2 132.53(17) . . ?
N8 N7 Mo2 120.23(15) . . ?
C31 N10 N9 109.4(2) . . ?
C31 N10 B2 130.1(2) . . ?
N9 N10 B2 120.1(2) . . ?
C16 N5 N6 110.3(2) . . ?
C16 N5 B1 129.3(2) . . ?
N6 N5 B1 119.9(2) . . ?
C21 N3 N4 106.5(2) . . ?
C21 N3 Mo1 132.47(18) . . ?
N4 N3 Mo1 120.99(15) . . ?
N4 B1 N5 109.5(2) . . ?
N4 B1 N2 109.8(2) . . ?
N5 B1 N2 108.7(2) . . ?
C24 N2 N1 109.4(2) . . ?
C24 N2 B1 129.8(2) . . ?
N1 N2 B1 120.8(2) . . ?
N4 C19 C20 107.5(2) . . ?
N4 C19 C18 122.8(3) . . ?
C20 C19 C18 129.6(3) . . ?
C29 N9 N10 106.8(2) . . ?
C29 N9 Mo2 132.71(16) . . ?
N10 N9 Mo2 120.28(16) . . ?
N8 C39 C40 107.5(2) . . ?
N8 C39 C38 122.8(3) . . ?
C40 C39 C38 129.7(3) . . ?
C14 N6 N5 106.1(2) . . ?
C14 N6 Mo1 133.25(18) . . ?
N5 N6 Mo1 120.59(16) . . ?
N9 C29 C30 109.6(2) . . ?
N9 C29 C28 122.3(2) . . ?
C30 C29 C28 128.1(3) . . ?
C19 C20 C21 106.6(2) . . ?
O2 C10 Mo1 175.9(3) . . ?
N5 C16 C15 107.5(2) . . ?
N5 C16 C17 122.8(3) . . ?
C15 C16 C17 129.7(3) . . ?
C16 C15 C14 106.4(3) . . ?
N2 C24 C25 108.0(2) . . ?
N2 C24 C23 122.9(3) . . ?
C25 C24 C23 129.1(2) . . ?
N6 C14 C15 109.6(2) . . ?
N6 C14 C13 122.0(3) . . ?
C15 C14 C13 128.3(3) . . ?
N11 C34 C35 110.1(2) . . ?
N11 C34 C33 121.9(2) . . ?
C35 C34 C33 127.9(2) . . ?
C39 C40 C41 106.9(2) . . ?
N12 C36 C35 107.8(2) . . ?
N12 C36 C37 122.2(2) . . ?
C35 C36 C37 130.0(2) . . ?
N7 C41 C40 109.1(2) . . ?
N7 C41 C42 122.9(2) . . ?
C40 C41 C42 127.9(2) . . ?
C36 C35 C34 106.1(2) . . ?
C4 C3 C8 109.9(2) . . ?
C4 C3 P 110.77(19) . . ?
C8 C3 P 108.89(18) . . ?
N10 C31 C30 108.0(2) . . ?
N10 C31 C32 122.3(3) . . ?
C30 C31 C32 129.7(3) . . ?
C31 C30 C29 106.2(2) . . ?
N1 C26 C25 109.2(3) . . ?
N1 C26 C27 121.4(2) . . ?
C25 C26 C27 129.4(3) . . ?
P C2 Mo2 174.55(14) . . ?
C7 C8 C3 111.5(2) . . ?
C24 C25 C26 106.8(2) . . ?
P C1 Mo1 168.06(17) . . ?
C5 C6 C7 111.0(3) . . ?
C5 C4 C3 110.4(2) . . ?
C6 C5 C4 111.4(3) . . ?
N3 C21 C20 109.4(2) . . ?
N3 C21 C22 122.6(2) . . ?
C20 C21 C22 127.9(2) . . ?
N10 B2 N8 110.2(2) . . ?
N10 B2 N12 109.4(2) . . ?
N8 B2 N12 108.6(2) . . ?
C6 C7 C8 111.2(3) . . ?
O3 C12 Mo2 176.9(2) . . ?
O4 C11 Mo2 174.8(2) . . ?
Cl1 C98 Cl2 117.5(4) . . ?

_refine_diff_density_max         0.825
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.079


####################################################################### 
# 
# 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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1835466'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H55 B2 Cl2 N12 O4 P W2'
_chemical_formula_sum            'C41 H55 B2 Cl2 N12 O4 P W2'
_chemical_formula_weight         1271.16

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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4608(3)
_cell_length_b                   19.9952(6)
_cell_length_c                   21.5347(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.254(2)
_cell_angle_gamma                90
_cell_volume                     4933.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9294
_cell_measurement_theta_min      4.1110
_cell_measurement_theta_max      71.1910

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    10.220
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            38238
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.107
_diffrn_reflns_theta_max         66.585
_diffrn_reflns_theta_full        66.585
_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             8724
_reflns_number_gt                6907
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0437P)²+6.9041P] 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         8724
_refine_ls_number_parameters     643
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_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 0.0199(6) 0.5661(4) 0.2450(3) 0.0498(17) Uani 1 1 d . . . . .
C4 C 0.0970(6) 0.6931(4) 0.2297(4) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.3376(7) 0.7247(4) 0.5236(3) 0.0530(18) Uani 1 1 d . . . . .
C6 C 0.4285(9) 0.6061(4) 0.4923(4) 0.065(2) Uani 1 1 d . . . . .
C70 C 0.2674(6) 0.4534(3) 0.2641(3) 0.0373(13) Uani 1 1 d . . . . .
C71 C 0.3537(6) 0.4092(3) 0.2453(3) 0.0437(15) Uani 1 1 d . . . . .
H71 H 0.371068 0.367759 0.262822 0.052 Uiso 1 1 calc R U . . .
C72 C 0.4079(5) 0.4383(3) 0.1962(3) 0.0371(13) Uani 1 1 d . . . . .
C73 C 0.5456(7) 0.8797(3) 0.3666(3) 0.0486(17) Uani 1 1 d . . . . .
C80 C 0.3560(6) 0.7539(4) 0.2648(3) 0.0494(17) Uani 1 1 d . . . . .
H80A H 0.288109 0.775633 0.247445 0.074 Uiso 1 1 calc R U . . .
H80B H 0.414756 0.786765 0.274450 0.074 Uiso 1 1 calc R U . . .
H80C H 0.335598 0.730650 0.302003 0.074 Uiso 1 1 calc R U . . .
C81 C 0.0771(6) 0.5917(4) 0.0840(3) 0.0485(17) Uani 1 1 d . . . . .
C85 C 0.5880(10) 0.6770(6) 0.6038(4) 0.089(3) Uani 1 1 d . . . . .
H85A H 0.510504 0.694483 0.607876 0.133 Uiso 1 1 calc R U . . .
H85B H 0.629460 0.680576 0.642828 0.133 Uiso 1 1 calc R U . . .
H85C H 0.583705 0.630893 0.591514 0.133 Uiso 1 1 calc R U . . .
C86 C 0.6472(9) 0.9168(5) 0.3384(4) 0.074(3) Uani 1 1 d . . . . .
H86A H 0.708543 0.922034 0.369088 0.111 Uiso 1 1 calc R U . . .
H86B H 0.621544 0.960085 0.324389 0.111 Uiso 1 1 calc R U . . .
H86C H 0.675843 0.891841 0.303817 0.111 Uiso 1 1 calc R U . . .
C87 C 0.3762(6) 0.8477(4) 0.4018(3) 0.0475(17) Uani 1 1 d . . . . .
C88 C 0.4336(7) 0.8993(4) 0.3731(3) 0.0511(18) Uani 1 1 d . . . . .
H88 H 0.401368 0.939946 0.360528 0.061 Uiso 1 1 calc R U . . .
C89 C 0.2515(7) 0.8425(5) 0.4196(4) 0.066(2) Uani 1 1 d . . . . .
H89A H 0.211586 0.883230 0.409002 0.099 Uiso 1 1 calc R U . . .
H89B H 0.215320 0.805798 0.397802 0.099 Uiso 1 1 calc R U . . .
H89C H 0.247290 0.834984 0.463564 0.099 Uiso 1 1 calc R U . . .
C90 C 0.1150(7) 0.5659(4) 0.0289(3) 0.056(2) Uani 1 1 d . . . . .
H90 H 0.071914 0.563251 -0.008123 0.067 Uiso 1 1 calc R U . . .
C91 C -0.0393(7) 0.6217(5) 0.0984(5) 0.072(3) Uani 1 1 d . . . . .
H91A H -0.084828 0.589891 0.120755 0.107 Uiso 1 1 calc R U . . .
H91B H -0.079519 0.633368 0.060303 0.107 Uiso 1 1 calc R U . . .
H91C H -0.027904 0.661160 0.123189 0.107 Uiso 1 1 calc R U . . .
C92 C 0.1829(7) 0.4452(4) 0.3149(4) 0.061(2) Uani 1 1 d . . . . .
H92A H 0.197365 0.478579 0.346154 0.092 Uiso 1 1 calc R U . . .
H92B H 0.191868 0.401529 0.332950 0.092 Uiso 1 1 calc R U . . .
H92C H 0.104863 0.450087 0.298416 0.092 Uiso 1 1 calc R U . . .
C93 C 0.5085(6) 0.4132(4) 0.1590(4) 0.0507(17) Uani 1 1 d . . . . .
H93A H 0.485650 0.411096 0.115903 0.076 Uiso 1 1 calc R U . . .
H93B H 0.530593 0.369430 0.173268 0.076 Uiso 1 1 calc R U . . .
H93C H 0.573585 0.443130 0.164105 0.076 Uiso 1 1 calc R U . . .
C99 C 0.8015(7) 0.7091(5) 0.2838(4) 0.068(2) Uani 1 1 d . . . . .
H99A H 0.777078 0.750214 0.264367 0.101 Uiso 1 1 calc R U . . .
H99B H 0.831572 0.679486 0.252919 0.101 Uiso 1 1 calc R U . . .
H99C H 0.861223 0.718306 0.314513 0.101 Uiso 1 1 calc R U . . .
C100 C 0.2397(11) 0.5696(8) 0.6469(6) 0.112(4) Uani 1 1 d . . . . .
H99Y H 0.224113 0.526115 0.664884 0.134 Uiso 1 1 calc R U . . .
H99Z H 0.274989 0.562224 0.606942 0.134 Uiso 1 1 calc R U . . .
B1 B 0.3746(6) 0.5488(4) 0.1335(3) 0.0373(15) Uani 1 1 d . . . . .
B2 B 0.6648(7) 0.7716(4) 0.3957(4) 0.0442(17) Uani 1 1 d . . . . .
N5 N 0.2703(4) 0.5076(3) 0.2276(2) 0.0326(10) Uani 1 1 d . . . . .
N6 N 0.3569(4) 0.4985(2) 0.1861(2) 0.0322(10) Uani 1 1 d . . . . .
N11 N 0.4531(5) 0.7970(3) 0.4116(2) 0.0419(13) Uani 1 1 d . . . . .
N12 N 0.5562(5) 0.8173(3) 0.3891(2) 0.0426(13) Uani 1 1 d . . . . .
O1 O -0.0731(4) 0.5464(3) 0.2547(3) 0.0629(15) Uani 1 1 d . . . . .
O2 O 0.0477(5) 0.7439(3) 0.2324(4) 0.0760(19) Uani 1 1 d . . . . .
O3 O 0.2829(6) 0.7398(3) 0.5649(3) 0.0747(18) Uani 1 1 d . . . . .
O4 O 0.4211(8) 0.5555(3) 0.5168(4) 0.098(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1099(3) 0.6105(3) 0.6352(3) 0.1596(19) Uani 1 1 d . . . . .
Cl2 Cl 0.3352(3) 0.6097(3) 0.69280(18) 0.1499(18) Uani 1 1 d . . . . .
H98 H 0.448(6) 0.531(4) 0.100(3) 0.044(19) Uiso 1 1 d . . . . .
H99 H 0.742(6) 0.800(4) 0.378(3) 0.05(2) Uiso 1 1 d . . . . .
C1 C 0.1757(6) 0.6174(3) 0.3170(3) 0.0529(18) Uani 1 1 d D . . . .
C2 C 0.2888(5) 0.6729(4) 0.4172(4) 0.061(2) Uani 1 1 d D . . . .
C50 C 0.6071(6) 0.6286(4) 0.1104(4) 0.0571(19) Uani 1 1 d . . . . .
H50A H 0.667094 0.661981 0.108963 0.086 Uiso 1 1 calc R U . . .
H50B H 0.639228 0.587766 0.126836 0.086 Uiso 1 1 calc R U . . .
H50C H 0.576330 0.620740 0.069164 0.086 Uiso 1 1 calc R U . . .
C51 C 0.5111(5) 0.6523(4) 0.1511(3) 0.0436(15) Uani 1 1 d . . . . .
C52 C 0.5042(6) 0.7094(3) 0.1865(3) 0.0430(15) Uani 1 1 d . . . . .
H52 H 0.558086 0.744170 0.188275 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4021(5) 0.7052(3) 0.2189(3) 0.0372(13) Uani 1 1 d . . . . .
C54 C 0.2279(7) 0.5448(4) 0.0384(3) 0.0490(17) Uani 1 1 d . . . . .
C55 C 0.3096(8) 0.5108(4) -0.0047(3) 0.061(2) Uani 1 1 d . . . . .
H55A H 0.378349 0.537627 -0.009169 0.092 Uiso 1 1 calc R U . . .
H55B H 0.271822 0.504998 -0.044600 0.092 Uiso 1 1 calc R U . . .
H55C H 0.331029 0.467855 0.011926 0.092 Uiso 1 1 calc R U . . .
C56 C 0.8858(9) 0.8056(5) 0.4800(5) 0.090(3) Uani 1 1 d . . . . .
H56A H 0.918423 0.781810 0.445721 0.135 Uiso 1 1 calc R U . . .
H56B H 0.942525 0.808175 0.513350 0.135 Uiso 1 1 calc R U . . .
H56C H 0.864534 0.849939 0.466904 0.135 Uiso 1 1 calc R U . . .
C57 C 0.7816(8) 0.7702(4) 0.5013(4) 0.060(2) Uani 1 1 d . . . . .
C58 C 0.7598(9) 0.7453(5) 0.5587(4) 0.070(3) Uani 1 1 d . . . . .
H58 H 0.809089 0.747556 0.593493 0.084 Uiso 1 1 calc R U . . .
C59 C 0.6507(8) 0.7161(4) 0.5555(3) 0.060(2) Uani 1 1 d . . . . .
C60 C 0.4727(7) 0.5534(4) 0.3475(4) 0.0530(18) Uani 1 1 d . . . . .
H60A H 0.484146 0.531986 0.387103 0.079 Uiso 1 1 calc R U . . .
H60B H 0.485558 0.521666 0.314959 0.079 Uiso 1 1 calc R U . . .
H60C H 0.394393 0.570224 0.344126 0.079 Uiso 1 1 calc R U . . .
C61 C 0.5569(6) 0.6100(4) 0.3420(3) 0.0425(15) Uani 1 1 d . . . . .
C62 C 0.6484(6) 0.6161(4) 0.3021(3) 0.0458(16) Uani 1 1 d . . . . .
H62 H 0.671159 0.584823 0.272775 0.055 Uiso 1 1 calc R U . . .
C63 C 0.7000(6) 0.6773(4) 0.3139(3) 0.0487(17) Uani 1 1 d . . . . .
N1 N 0.3461(4) 0.6476(3) 0.2043(2) 0.0344(11) Uani 1 1 d . . . . .
N2 N 0.4141(4) 0.6151(3) 0.1618(2) 0.0360(11) Uani 1 1 d . . . . .
N3 N 0.1644(5) 0.5875(3) 0.1267(2) 0.0397(12) Uani 1 1 d . . . . .
N4 N 0.2573(5) 0.5584(3) 0.0984(2) 0.0371(11) Uani 1 1 d . . . . .
N7 N 0.5503(4) 0.6655(3) 0.3776(2) 0.0355(11) Uani 1 1 d . . . . .
N8 N 0.6398(5) 0.7067(3) 0.3602(2) 0.0400(12) Uani 1 1 d . . . . .
N9 N 0.6056(5) 0.7238(3) 0.4976(2) 0.0459(14) Uani 1 1 d . . . . .
N10 N 0.6872(5) 0.7573(3) 0.4647(3) 0.0444(13) Uani 1 1 d . . . . .
W1 W 0.17733(2) 0.60558(2) 0.23267(2) 0.03608(9) Uani 1 1 d . . . . .
W2 W 0.43063(3) 0.69515(2) 0.45102(2) 0.04198(9) Uani 1 1 d . . . . .
P P 0.1704(3) 0.6133(2) 0.40307(17) 0.0532(9) Uani 0.5 1 d D . P A 1
C7 C 0.0533(13) 0.6758(10) 0.4158(9) 0.066(5) Uani 0.5 1 d . U P A 1
H7C H 0.068541 0.700172 0.454091 0.080 Uiso 0.5 1 calc R U P A 1
H7D H 0.049833 0.707547 0.381761 0.080 Uiso 0.5 1 calc R U P A 1
C8 C -0.0657(13) 0.6363(11) 0.4197(8) 0.066(4) Uani 0.5 1 d . U P A 1
H8C H -0.071655 0.609238 0.382363 0.079 Uiso 0.5 1 calc R U P A 1
H8D H -0.127202 0.669521 0.416313 0.079 Uiso 0.5 1 calc R U P A 1
C9 C -0.102(3) 0.585(2) 0.4799(18) 0.095(9) Uani 0.5 1 d . U P A 1
H9C H -0.059000 0.543249 0.477913 0.114 Uiso 0.5 1 calc R U P A 1
H9D H -0.084083 0.606371 0.519424 0.114 Uiso 0.5 1 calc R U P A 1
C10 C -0.231(3) 0.5727(17) 0.4725(19) 0.064(7) Uani 0.5 1 d . U P A 1
H10D H -0.273140 0.610357 0.488219 0.097 Uiso 0.5 1 calc R U P A 1
H10E H -0.251798 0.533261 0.495263 0.097 Uiso 0.5 1 calc R U P A 1
H10F H -0.250866 0.566468 0.429331 0.097 Uiso 0.5 1 calc R U P A 1
P1 P 0.1379(3) 0.6629(2) 0.38681(16) 0.0448(8) Uani 0.5 1 d D . P A 2
C7A C 0.0991(18) 0.5865(12) 0.4361(8) 0.091(7) Uani 0.5 1 d . U P A 2
H7A H 0.153029 0.550860 0.426141 0.109 Uiso 0.5 1 calc R U P A 2
H7B H 0.112983 0.598042 0.479368 0.109 Uiso 0.5 1 calc R U P A 2
C8A C -0.0162(19) 0.5605(13) 0.4301(10) 0.092(6) Uani 0.5 1 d . U P A 2
H8A H -0.019572 0.515375 0.446399 0.111 Uiso 0.5 1 calc R U P A 2
H8B H -0.041461 0.559736 0.386772 0.111 Uiso 0.5 1 calc R U P A 2
C9A C -0.089(3) 0.6041(15) 0.4649(18) 0.078(7) Uani 0.5 1 d . U P A 2
H9A H -0.104516 0.644558 0.441246 0.094 Uiso 0.5 1 calc R U P A 2
H9B H -0.048777 0.616649 0.503355 0.094 Uiso 0.5 1 calc R U P A 2
C10A C -0.199(3) 0.570(3) 0.478(2) 0.116(15) Uani 0.5 1 d . U P A 2
H10A H -0.205145 0.530022 0.453971 0.174 Uiso 0.5 1 calc R U P A 2
H10B H -0.263062 0.599111 0.468613 0.174 Uiso 0.5 1 calc R U P A 2
H10C H -0.199728 0.558581 0.521769 0.174 Uiso 0.5 1 calc R U P A 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
C3 O1 1.160(9) . ?
C3 W1 1.992(8) . ?
C4 O2 1.166(9) . ?
C4 W1 1.977(8) . ?
C5 O3 1.140(9) . ?
C5 W2 2.001(7) . ?
C6 O4 1.144(10) . ?
C6 W2 1.991(9) . ?
C70 N5 1.339(8) . ?
C70 C71 1.393(9) . ?
C70 C92 1.486(9) . ?
C71 C72 1.369(9) . ?
C72 N6 1.353(8) . ?
C72 C93 1.505(9) . ?
C73 N12 1.341(9) . ?
C73 C88 1.353(11) . ?
C73 C86 1.520(12) . ?
C80 C53 1.492(10) . ?
C81 N3 1.348(8) . ?
C81 C90 1.372(11) . ?
C81 C91 1.501(11) . ?
C85 C59 1.497(12) . ?
C87 N11 1.357(9) . ?
C87 C88 1.378(11) . ?
C87 C89 1.492(11) . ?
C90 C54 1.372(11) . ?
C99 C63 1.488(11) . ?
C100 Cl2 1.663(13) . ?
C100 Cl1 1.712(13) . ?
B1 N2 1.525(9) . ?
B1 N6 1.531(9) . ?
B1 N4 1.541(9) . ?
B2 N10 1.529(9) . ?
B2 N8 1.531(10) . ?
B2 N12 1.549(9) . ?
N5 N6 1.363(7) . ?
N5 W1 2.234(5) . ?
N11 N12 1.350(8) . ?
N11 W2 2.223(6) . ?
C1 P1 1.817(6) . ?
C1 W1 1.833(6) . ?
C1 P 1.857(6) . ?
C2 W2 1.822(6) . ?
C2 P 1.825(6) . ?
C2 P1 1.847(6) . ?
C50 C51 1.498(10) . ?
C51 N2 1.361(8) . ?
C51 C52 1.377(10) . ?
C52 C53 1.377(9) . ?
C53 N1 1.353(8) . ?
C54 N4 1.355(8) . ?
C54 C55 1.497(11) . ?
C56 C57 1.471(13) . ?
C57 N10 1.349(10) . ?
C57 C58 1.361(13) . ?
C58 C59 1.380(13) . ?
C59 N9 1.347(9) . ?
C60 C61 1.493(10) . ?
C61 N7 1.352(8) . ?
C61 C62 1.375(10) . ?
C62 C63 1.380(11) . ?
C63 N8 1.359(8) . ?
N1 N2 1.378(7) . ?
N1 W1 2.207(5) . ?
N3 N4 1.369(8) . ?
N3 W1 2.311(5) . ?
N7 N8 1.373(8) . ?
N7 W2 2.197(5) . ?
N9 N10 1.362(8) . ?
N9 W2 2.295(6) . ?
P C7 1.858(17) . ?
C7 C8 1.58(2) . ?
C8 C9 1.71(3) . ?
C9 C10 1.51(5) . ?
P1 C7A 1.92(2) . ?
C7A C8A 1.42(3) . ?
C8A C9A 1.43(4) . ?
C9A C10A 1.47(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 C3 W1 175.8(6) . . ?
O2 C4 W1 175.2(8) . . ?
O3 C5 W2 178.0(7) . . ?
O4 C6 W2 176.3(9) . . ?
N5 C70 C71 108.4(5) . . ?
N5 C70 C92 123.2(6) . . ?
C71 C70 C92 128.4(6) . . ?
C72 C71 C70 106.9(6) . . ?
N6 C72 C71 107.5(6) . . ?
N6 C72 C93 123.0(6) . . ?
C71 C72 C93 129.5(6) . . ?
N12 C73 C88 108.1(7) . . ?
N12 C73 C86 122.3(7) . . ?
C88 C73 C86 129.6(7) . . ?
N3 C81 C90 108.8(7) . . ?
N3 C81 C91 122.3(7) . . ?
C90 C81 C91 128.9(7) . . ?
N11 C87 C88 108.4(7) . . ?
N11 C87 C89 122.0(7) . . ?
C88 C87 C89 129.6(7) . . ?
C73 C88 C87 107.0(6) . . ?
C81 C90 C54 107.6(6) . . ?
Cl2 C100 Cl1 114.6(9) . . ?
N2 B1 N6 108.7(5) . . ?
N2 B1 N4 109.6(5) . . ?
N6 B1 N4 108.5(5) . . ?
N10 B2 N8 110.6(6) . . ?
N10 B2 N12 108.5(6) . . ?
N8 B2 N12 108.3(6) . . ?
C70 N5 N6 107.7(5) . . ?
C70 N5 W1 131.5(4) . . ?
N6 N5 W1 120.3(4) . . ?
C72 N6 N5 109.4(5) . . ?
C72 N6 B1 129.7(5) . . ?
N5 N6 B1 120.5(5) . . ?
N12 N11 C87 106.8(6) . . ?
N12 N11 W2 121.6(4) . . ?
C87 N11 W2 131.6(5) . . ?
C73 N12 N11 109.7(6) . . ?
C73 N12 B2 130.4(7) . . ?
N11 N12 B2 119.8(6) . . ?
P1 C1 W1 153.1(5) . . ?
W1 C1 P 170.0(4) . . ?
W2 C2 P 151.6(5) . . ?
W2 C2 P1 171.3(5) . . ?
N2 C51 C52 107.5(6) . . ?
N2 C51 C50 122.6(6) . . ?
C52 C51 C50 129.7(6) . . ?
C51 C52 C53 106.9(6) . . ?
N1 C53 C52 109.8(6) . . ?
N1 C53 C80 122.4(6) . . ?
C52 C53 C80 127.8(6) . . ?
N4 C54 C90 107.1(7) . . ?
N4 C54 C55 122.4(7) . . ?
C90 C54 C55 130.4(7) . . ?
N10 C57 C58 107.4(8) . . ?
N10 C57 C56 123.8(8) . . ?
C58 C57 C56 128.8(8) . . ?
C57 C58 C59 107.1(7) . . ?
N9 C59 C58 109.1(8) . . ?
N9 C59 C85 121.4(8) . . ?
C58 C59 C85 129.4(8) . . ?
N7 C61 C62 109.5(6) . . ?
N7 C61 C60 122.2(6) . . ?
C62 C61 C60 128.3(6) . . ?
C61 C62 C63 107.0(6) . . ?
N8 C63 C62 107.2(7) . . ?
N8 C63 C99 123.3(7) . . ?
C62 C63 C99 129.5(7) . . ?
C53 N1 N2 106.4(5) . . ?
C53 N1 W1 132.4(4) . . ?
N2 N1 W1 121.1(4) . . ?
C51 N2 N1 109.4(5) . . ?
C51 N2 B1 130.1(6) . . ?
N1 N2 B1 120.5(5) . . ?
C81 N3 N4 107.1(5) . . ?
C81 N3 W1 134.0(5) . . ?
N4 N3 W1 118.3(4) . . ?
C54 N4 N3 109.3(6) . . ?
C54 N4 B1 129.8(6) . . ?
N3 N4 B1 120.8(5) . . ?
C61 N7 N8 106.6(5) . . ?
C61 N7 W2 132.3(5) . . ?
N8 N7 W2 121.1(4) . . ?
C63 N8 N7 109.6(6) . . ?
C63 N8 B2 129.9(6) . . ?
N7 N8 B2 120.3(5) . . ?
C59 N9 N10 106.5(6) . . ?
C59 N9 W2 133.6(6) . . ?
N10 N9 W2 119.9(4) . . ?
C57 N10 N9 109.9(6) . . ?
C57 N10 B2 130.3(7) . . ?
N9 N10 B2 119.7(6) . . ?
C1 W1 C4 84.4(3) . . ?
C1 W1 C3 83.7(3) . . ?
C4 W1 C3 86.1(3) . . ?
C1 W1 N1 104.7(2) . . ?
C4 W1 N1 93.7(2) . . ?
C3 W1 N1 171.6(2) . . ?
C1 W1 N5 100.2(2) . . ?
C4 W1 N5 175.3(3) . . ?
C3 W1 N5 95.4(2) . . ?
N1 W1 N5 84.19(18) . . ?
C1 W1 N3 175.5(2) . . ?
C4 W1 N3 95.0(3) . . ?
C3 W1 N3 91.8(2) . . ?
N1 W1 N3 79.84(18) . . ?
N5 W1 N3 80.53(18) . . ?
C2 W2 C6 86.5(4) . . ?
C2 W2 C5 84.1(3) . . ?
C6 W2 C5 84.5(3) . . ?
C2 W2 N7 102.3(3) . . ?
C6 W2 N7 95.4(3) . . ?
C5 W2 N7 173.6(3) . . ?
C2 W2 N11 100.4(3) . . ?
C6 W2 N11 173.0(3) . . ?
C5 W2 N11 95.5(3) . . ?
N7 W2 N11 83.8(2) . . ?
C2 W2 N9 177.5(3) . . ?
C6 W2 N9 92.7(3) . . ?
C5 W2 N9 93.4(3) . . ?
N7 W2 N9 80.15(19) . . ?
N11 W2 N9 80.3(2) . . ?
C2 P C1 95.6(3) . . ?
C2 P C7 94.2(6) . . ?
C1 P C7 99.1(7) . . ?
C8 C7 P 107.4(13) . . ?
C7 C8 C9 124.3(19) . . ?
C10 C9 C8 106(3) . . ?
C1 P1 C2 96.2(3) . . ?
C1 P1 C7A 96.9(7) . . ?
C2 P1 C7A 96.6(7) . . ?
C8A C7A P1 117.8(18) . . ?
C7A C8A C9A 106(2) . . ?
C8A C9A C10A 109(3) . . ?

_refine_diff_density_max         1.598
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.116


####################################################################### 
# 
# 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_Compound_6a
_database_code_depnum_ccdc_archive 'CCDC 1835467'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H49 As B2 Mo2 N12 O4'
_chemical_formula_sum            'C42 H49 As B2 Mo2 N12 O4'
_chemical_formula_weight         1074.35

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'
N N 0.0311 0.0180 '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'
As As -0.9300 1.0051 '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'

_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                   11.5185(4)
_cell_length_b                   13.0665(6)
_cell_length_c                   17.5152(6)
_cell_angle_alpha                92.370(3)
_cell_angle_beta                 100.329(3)
_cell_angle_gamma                108.935(4)
_cell_volume                     2439.02(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5322
_cell_measurement_theta_min      2.5630
_cell_measurement_theta_max      71.7410

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    5.385
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            14328
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.579
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9240
_reflns_number_gt                7477
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0545P)²+1.2858P] 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         9240
_refine_ls_number_parameters     607
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_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
C7 C 0.0293(11) 0.5613(8) 0.4080(6) 0.127(3) Uani 1 1 d . U . . .
H7 H 0.034238 0.600210 0.454867 0.152 Uiso 1 1 calc R U . . .
H98 H 0.330(4) 0.126(3) -0.028(2) 0.029(10) Uiso 1 1 d . . . . .
H99 H 0.193(4) -0.110(4) 0.396(3) 0.037(11) Uiso 1 1 d . . . . .
N3 N 0.1654(3) 0.1751(3) 0.09969(18) 0.0333(6) Uani 1 1 d . . . . .
C24 C 0.3360(5) -0.1522(5) 0.5272(3) 0.0587(12) Uani 1 1 d . . . . .
H24A H 0.248166 -0.193375 0.518962 0.088 Uiso 1 1 calc R U . . .
H24B H 0.379253 -0.170358 0.573943 0.088 Uiso 1 1 calc R U . . .
H24C H 0.368848 -0.169139 0.483531 0.088 Uiso 1 1 calc R U . . .
N5 N 0.3948(3) 0.3558(3) 0.0823(2) 0.0396(7) Uani 1 1 d . . . . .
N1 N 0.1637(3) 0.2950(3) -0.0393(2) 0.0404(7) Uani 1 1 d . . . . .
C52 C 0.2374(4) 0.5095(4) 0.0768(3) 0.0484(10) Uani 1 1 d . . . . .
N12 N 0.2797(3) 0.0124(4) 0.3330(2) 0.0491(9) Uani 1 1 d . . . . .
N4 N 0.2096(3) 0.1179(2) 0.05169(19) 0.0338(6) Uani 1 1 d . . . . .
O2 O -0.0797(3) 0.3301(3) 0.0810(2) 0.0554(8) Uani 1 1 d . . . . .
C25 C 0.3541(4) -0.0340(4) 0.5352(3) 0.0452(9) Uani 1 1 d . . . . .
C53 C 0.0235(4) 0.3368(3) 0.0850(3) 0.0440(9) Uani 1 1 d . . . . .
N6 N 0.4094(3) 0.2681(3) 0.0449(2) 0.0373(7) Uani 1 1 d . . . . .
N9 N 0.1097(3) 0.1132(3) 0.3944(2) 0.0451(8) Uani 1 1 d . . . . .
C10 C 0.1062(4) 0.3237(4) -0.1047(3) 0.0466(9) Uani 1 1 d . . . . .
C21 C 0.5983(4) 0.3868(4) 0.0890(3) 0.0523(11) Uani 1 1 d . . . . .
H21 H 0.684820 0.420653 0.100494 0.063 Uiso 1 1 calc R U . . .
C32 C -0.0212(4) -0.0537(4) 0.3935(2) 0.0474(10) Uani 1 1 d . . . . .
N2 N 0.2218(3) 0.2276(3) -0.06332(19) 0.0378(7) Uani 1 1 d . . . . .
C1 C 0.2311(4) 0.4019(3) 0.1944(2) 0.0418(9) Uani 1 1 d . . . . .
C16 C 0.0864(4) -0.0006(3) 0.1136(2) 0.0418(9) Uani 1 1 d . . . . .
H16 H 0.041495 -0.065265 0.130707 0.050 Uiso 1 1 calc R U . . .
O1 O 0.2555(4) 0.6003(3) 0.0721(2) 0.0630(9) Uani 1 1 d . . . . .
N10 N 0.0987(3) 0.0059(3) 0.3956(2) 0.0438(8) Uani 1 1 d . . . . .
C31 C -0.0896(4) 0.0157(5) 0.3895(2) 0.0526(12) Uani 1 1 d . . . . .
H31 H -0.175371 -0.003042 0.387120 0.063 Uiso 1 1 calc R U . . .
N8 N 0.3058(3) 0.0177(3) 0.4793(2) 0.0429(8) Uani 1 1 d . . . . .
C22 C 0.5328(4) 0.2865(4) 0.0493(3) 0.0448(9) Uani 1 1 d . . . . .
C11 C 0.1288(4) 0.2763(4) -0.1697(3) 0.0491(10) Uani 1 1 d . . . . .
H11 H 0.100133 0.283763 -0.221609 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5089(4) 0.4279(4) 0.1086(3) 0.0481(10) Uani 1 1 d . . . . .
N11 N 0.3357(3) 0.1236(4) 0.3327(2) 0.0484(9) Uani 1 1 d . . . . .
C12 C 0.2023(4) 0.2157(4) -0.1422(3) 0.0453(9) Uani 1 1 d . . . . .
C15 C 0.0910(3) 0.1033(3) 0.1377(2) 0.0375(8) Uani 1 1 d . . . . .
C3 C 0.1291(6) 0.4893(5) 0.3208(3) 0.0670(14) Uani 1 1 d . U . . .
C14 C 0.0295(4) 0.1373(4) 0.1978(3) 0.0501(10) Uani 1 1 d . . . . .
H14A H 0.091017 0.193648 0.234838 0.075 Uiso 1 1 calc R U . . .
H14B H -0.007626 0.075952 0.224365 0.075 Uiso 1 1 calc R U . . .
H14C H -0.034410 0.164203 0.172803 0.075 Uiso 1 1 calc R U . . .
C26 C 0.4219(4) 0.0427(4) 0.5971(3) 0.0516(11) Uani 1 1 d . . . . .
H26 H 0.465992 0.031064 0.643901 0.062 Uiso 1 1 calc R U . . .
C51 C 0.2628(6) 0.3335(5) 0.4920(3) 0.0648(13) Uani 1 1 d . . . . .
C17 C 0.1608(4) 0.0107(3) 0.0596(2) 0.0398(8) Uani 1 1 d . . . . .
C30 C -0.0056(4) 0.1185(5) 0.3897(2) 0.0515(11) Uani 1 1 d . . . . .
N7 N 0.3407(3) 0.1260(3) 0.5035(2) 0.0485(8) Uani 1 1 d . . . . .
C37 C 0.3031(4) -0.0405(5) 0.2739(3) 0.0548(12) Uani 1 1 d . . . . .
B1 B 0.2954(4) 0.1767(4) -0.0022(3) 0.0370(9) Uani 1 1 d . . . . .
C27 C 0.4116(4) 0.1413(5) 0.5759(3) 0.0536(11) Uani 1 1 d . . . . .
C2 C 0.2765(5) 0.3417(4) 0.3491(3) 0.0548(11) Uani 1 1 d . . . . .
C33 C -0.0654(5) -0.1733(5) 0.3965(3) 0.0593(12) Uani 1 1 d . . . . .
H33A H -0.037236 -0.207244 0.357307 0.089 Uiso 1 1 calc R U . . .
H33B H -0.155354 -0.200487 0.387014 0.089 Uiso 1 1 calc R U . . .
H33C H -0.032238 -0.189414 0.447063 0.089 Uiso 1 1 calc R U . . .
B2 B 0.2152(5) -0.0299(5) 0.4011(3) 0.0462(11) Uani 1 1 d . . . . .
C36 C 0.3770(4) 0.0371(5) 0.2353(3) 0.0582(13) Uani 1 1 d . . . . .
H36 H 0.408569 0.023958 0.192087 0.070 Uiso 1 1 calc R U . . .
C29 C -0.0308(5) 0.2229(5) 0.3843(3) 0.0685(15) Uani 1 1 d . . . . .
H29A H -0.005078 0.263611 0.434917 0.103 Uiso 1 1 calc R U . . .
H29B H -0.118894 0.208142 0.365607 0.103 Uiso 1 1 calc R U . . .
H29C H 0.015189 0.264465 0.348765 0.103 Uiso 1 1 calc R U . . .
C35 C 0.3951(4) 0.1370(5) 0.2725(3) 0.0540(12) Uani 1 1 d . . . . .
O3 O 0.2434(6) 0.3891(4) 0.5371(3) 0.0988(17) Uani 1 1 d . . . . .
C34 C 0.4664(6) 0.2463(6) 0.2539(4) 0.0740(17) Uani 1 1 d . . . . .
H34A H 0.409683 0.284962 0.237630 0.111 Uiso 1 1 calc R U . . .
H34B H 0.508640 0.238874 0.212568 0.111 Uiso 1 1 calc R U . . .
H34C H 0.526926 0.285916 0.299371 0.111 Uiso 1 1 calc R U . . .
C38 C 0.2548(5) -0.1593(6) 0.2574(3) 0.0714(16) Uani 1 1 d . . . . .
H38A H 0.277837 -0.191440 0.303463 0.107 Uiso 1 1 calc R U . . .
H38B H 0.289763 -0.180667 0.216158 0.107 Uiso 1 1 calc R U . . .
H38C H 0.165096 -0.183739 0.241674 0.107 Uiso 1 1 calc R U . . .
O4 O 0.5765(4) 0.3982(4) 0.4573(4) 0.1058(18) Uani 1 1 d . . . . .
C9 C 0.0295(5) 0.3956(4) -0.1021(3) 0.0607(12) Uani 1 1 d . . . . .
H9A H -0.046644 0.356798 -0.085694 0.091 Uiso 1 1 calc R U . . .
H9B H 0.009603 0.417470 -0.153039 0.091 Uiso 1 1 calc R U . . .
H9C H 0.075972 0.458870 -0.065771 0.091 Uiso 1 1 calc R U . . .
C18 C 0.1915(5) -0.0742(4) 0.0168(3) 0.0567(12) Uani 1 1 d . . . . .
H18A H 0.169021 -0.071237 -0.038349 0.085 Uiso 1 1 calc R U . . .
H18B H 0.145614 -0.144622 0.029764 0.085 Uiso 1 1 calc R U . . .
H18C H 0.279784 -0.061814 0.031271 0.085 Uiso 1 1 calc R U . . .
C23 C 0.5806(4) 0.2051(4) 0.0154(3) 0.0609(13) Uani 1 1 d . . . . .
H23A H 0.548703 0.137020 0.036135 0.091 Uiso 1 1 calc R U . . .
H23B H 0.670573 0.230974 0.028527 0.091 Uiso 1 1 calc R U . . .
H23C H 0.553320 0.195114 -0.040359 0.091 Uiso 1 1 calc R U . . .
C50 C 0.4751(6) 0.3385(5) 0.4404(4) 0.0703(15) Uani 1 1 d . . . . .
C13 C 0.2568(5) 0.1488(5) -0.1863(3) 0.0634(13) Uani 1 1 d . . . . .
H13A H 0.346080 0.183309 -0.177447 0.095 Uiso 1 1 calc R U . . .
H13B H 0.221772 0.142374 -0.241003 0.095 Uiso 1 1 calc R U . . .
H13C H 0.237530 0.077714 -0.168666 0.095 Uiso 1 1 calc R U . . .
C28 C 0.4659(5) 0.2497(5) 0.6225(3) 0.0722(15) Uani 1 1 d . . . . .
H28A H 0.520472 0.299872 0.595139 0.108 Uiso 1 1 calc R U . . .
H28B H 0.512823 0.243398 0.672214 0.108 Uiso 1 1 calc R U . . .
H28C H 0.399634 0.275820 0.630389 0.108 Uiso 1 1 calc R U . . .
C19 C 0.5316(5) 0.5363(4) 0.1506(4) 0.0720(17) Uani 1 1 d . . . . .
H19A H 0.501665 0.580604 0.115104 0.108 Uiso 1 1 calc R U . . .
H19B H 0.619836 0.571125 0.170591 0.108 Uiso 1 1 calc R U . . .
H19C H 0.487941 0.527149 0.192975 0.108 Uiso 1 1 calc R U . . .
C4 C 0.0150(7) 0.4452(7) 0.2715(3) 0.086(2) Uani 1 1 d . U . . .
H4 H 0.009373 0.406565 0.224444 0.103 Uiso 1 1 calc R U . . .
C8 C 0.1367(9) 0.5485(6) 0.3901(5) 0.103(2) Uani 1 1 d . U . . .
H8 H 0.213420 0.579421 0.424528 0.123 Uiso 1 1 calc R U . . .
C6 C -0.0849(10) 0.5168(8) 0.3568(5) 0.113(3) Uani 1 1 d . U . . .
H6 H -0.155596 0.528301 0.368514 0.135 Uiso 1 1 calc R U . . .
C5 C -0.0945(8) 0.4567(8) 0.2901(4) 0.106(3) Uani 1 1 d . U . . .
H5 H -0.171979 0.423485 0.256958 0.127 Uiso 1 1 calc R U . . .
Mo1 Mo 0.20377(3) 0.35212(2) 0.09376(2) 0.03627(10) Uani 1 1 d . . . A 1
Mo2 Mo 0.29896(7) 0.24144(7) 0.41302(3) 0.04289(16) Uani 0.902(3) 1 d . . P A 1
As As 0.28305(7) 0.47194(4) 0.30012(5) 0.0496(3) Uani 0.902(3) 1 d . . P A 1
Mo2A Mo 0.2848(5) 0.2000(8) 0.3827(9) 0.072(3) Uani 0.098(3) 1 d . . P A 2
As1A As 0.2528(9) 0.4802(7) 0.2497(8) 0.090(4) Uani 0.098(3) 1 d . . P A 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
C7 C6 1.382(14) . ?
C7 C8 1.387(12) . ?
N3 C15 1.339(5) . ?
N3 N4 1.369(4) . ?
N3 Mo1 2.220(3) . ?
C24 C25 1.486(7) . ?
N5 C20 1.331(5) . ?
N5 N6 1.369(5) . ?
N5 Mo1 2.230(3) . ?
N1 C10 1.347(6) . ?
N1 N2 1.361(5) . ?
N1 Mo1 2.334(4) . ?
C52 O1 1.145(6) . ?
C52 Mo1 2.011(5) . ?
N12 C37 1.336(6) . ?
N12 N11 1.386(6) . ?
N12 B2 1.544(6) . ?
N12 Mo2A 2.546(14) . ?
N4 C17 1.353(5) . ?
N4 B1 1.536(5) . ?
O2 C53 1.152(5) . ?
C25 N8 1.353(5) . ?
C25 C26 1.375(7) . ?
C53 Mo1 1.997(4) . ?
N6 C22 1.349(5) . ?
N6 B1 1.531(6) . ?
N9 C30 1.340(5) . ?
N9 N10 1.368(6) . ?
N9 Mo2A 2.020(7) . ?
N9 Mo2 2.235(4) . ?
C10 C11 1.379(7) . ?
C10 C9 1.489(6) . ?
C21 C22 1.365(7) . ?
C21 C20 1.391(6) . ?
C32 N10 1.340(6) . ?
C32 C31 1.378(7) . ?
C32 C33 1.484(7) . ?
N2 C12 1.354(5) . ?
N2 B1 1.551(6) . ?
C1 As1A 1.308(12) . ?
C1 Mo1 1.790(4) . ?
C1 As 1.931(4) . ?
C16 C17 1.367(6) . ?
C16 C15 1.387(6) . ?
N10 B2 1.547(6) . ?
C31 C30 1.376(8) . ?
N8 N7 1.365(6) . ?
N8 B2 1.532(6) . ?
C22 C23 1.494(6) . ?
C11 C12 1.377(7) . ?
C20 C19 1.490(7) . ?
N11 C35 1.343(5) . ?
N11 Mo2A 1.613(16) . ?
N11 Mo2 2.234(4) . ?
C12 C13 1.492(7) . ?
C15 C14 1.497(6) . ?
C3 C4 1.365(10) . ?
C3 C8 1.386(9) . ?
C3 As 1.953(6) . ?
C3 As1A 2.082(13) . ?
C26 C27 1.391(7) . ?
C51 O3 1.150(7) . ?
C51 Mo2 1.981(5) . ?
C17 C18 1.483(6) . ?
C30 C29 1.489(8) . ?
N7 C27 1.348(6) . ?
N7 Mo2 2.327(4) . ?
N7 Mo2A 2.431(10) . ?
C37 C36 1.383(8) . ?
C37 C38 1.466(9) . ?
C27 C28 1.487(8) . ?
C2 Mo2 1.809(5) . ?
C2 As 1.924(5) . ?
C2 Mo2A 1.991(8) . ?
C36 C35 1.369(8) . ?
C35 C34 1.481(8) . ?
O4 C50 1.151(8) . ?
C50 Mo2 1.971(6) . ?
C50 Mo2A 2.361(11) . ?
C4 C5 1.409(9) . ?
C6 C5 1.346(12) . ?

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
C6 C7 C8 120.6(8) . . ?
C15 N3 N4 107.5(3) . . ?
C15 N3 Mo1 131.6(3) . . ?
N4 N3 Mo1 120.4(2) . . ?
C20 N5 N6 107.1(3) . . ?
C20 N5 Mo1 133.0(3) . . ?
N6 N5 Mo1 119.8(2) . . ?
C10 N1 N2 106.1(3) . . ?
C10 N1 Mo1 134.9(3) . . ?
N2 N1 Mo1 118.3(2) . . ?
O1 C52 Mo1 175.5(4) . . ?
C37 N12 N11 109.7(4) . . ?
C37 N12 B2 131.2(5) . . ?
N11 N12 B2 118.9(4) . . ?
C37 N12 Mo2A 142.0(4) . . ?
N11 N12 Mo2A 34.7(3) . . ?
B2 N12 Mo2A 86.4(4) . . ?
C17 N4 N3 108.8(3) . . ?
C17 N4 B1 130.6(3) . . ?
N3 N4 B1 120.5(3) . . ?
N8 C25 C26 107.3(4) . . ?
N8 C25 C24 124.3(4) . . ?
C26 C25 C24 128.4(4) . . ?
O2 C53 Mo1 178.5(4) . . ?
C22 N6 N5 109.1(3) . . ?
C22 N6 B1 129.8(3) . . ?
N5 N6 B1 120.5(3) . . ?
C30 N9 N10 106.9(4) . . ?
C30 N9 Mo2A 142.8(4) . . ?
N10 N9 Mo2A 109.3(4) . . ?
C30 N9 Mo2 132.4(4) . . ?
N10 N9 Mo2 120.3(2) . . ?
N1 C10 C11 110.2(4) . . ?
N1 C10 C9 122.0(4) . . ?
C11 C10 C9 127.8(4) . . ?
C22 C21 C20 105.9(4) . . ?
N10 C32 C31 107.9(4) . . ?
N10 C32 C33 123.5(4) . . ?
C31 C32 C33 128.6(4) . . ?
C12 N2 N1 110.1(3) . . ?
C12 N2 B1 130.0(4) . . ?
N1 N2 B1 119.9(3) . . ?
Mo1 C1 As 171.3(3) . . ?
C17 C16 C15 106.6(3) . . ?
C32 N10 N9 109.4(4) . . ?
C32 N10 B2 129.8(4) . . ?
N9 N10 B2 120.7(4) . . ?
C30 C31 C32 106.2(4) . . ?
C25 N8 N7 110.4(4) . . ?
C25 N8 B2 129.2(4) . . ?
N7 N8 B2 120.2(4) . . ?
N6 C22 C21 108.3(4) . . ?
N6 C22 C23 122.5(4) . . ?
C21 C22 C23 129.2(4) . . ?
C12 C11 C10 106.0(4) . . ?
N5 C20 C21 109.6(4) . . ?
N5 C20 C19 123.1(4) . . ?
C21 C20 C19 127.3(4) . . ?
C35 N11 N12 106.6(4) . . ?
C35 N11 Mo2A 134.5(5) . . ?
N12 N11 Mo2A 116.0(3) . . ?
C35 N11 Mo2 132.2(4) . . ?
N12 N11 Mo2 120.8(2) . . ?
N2 C12 C11 107.5(4) . . ?
N2 C12 C13 122.9(4) . . ?
C11 C12 C13 129.6(4) . . ?
N3 C15 C16 109.0(3) . . ?
N3 C15 C14 122.4(4) . . ?
C16 C15 C14 128.5(4) . . ?
C4 C3 C8 118.6(6) . . ?
C4 C3 As 123.7(4) . . ?
C8 C3 As 117.6(6) . . ?
C4 C3 As1A 102.6(5) . . ?
C8 C3 As1A 136.1(7) . . ?
C25 C26 C27 106.5(4) . . ?
O3 C51 Mo2 178.4(5) . . ?
N4 C17 C16 108.1(4) . . ?
N4 C17 C18 122.8(4) . . ?
C16 C17 C18 129.0(4) . . ?
N9 C30 C31 109.6(4) . . ?
N9 C30 C29 122.1(5) . . ?
C31 C30 C29 128.3(4) . . ?
C27 N7 N8 106.3(4) . . ?
C27 N7 Mo2 134.4(4) . . ?
N8 N7 Mo2 118.4(3) . . ?
C27 N7 Mo2A 148.9(4) . . ?
N8 N7 Mo2A 102.0(4) . . ?
N12 C37 C36 107.1(5) . . ?
N12 C37 C38 123.1(5) . . ?
C36 C37 C38 129.8(5) . . ?
N6 B1 N4 110.5(3) . . ?
N6 B1 N2 108.4(3) . . ?
N4 B1 N2 109.3(3) . . ?
N7 C27 C26 109.5(5) . . ?
N7 C27 C28 122.3(5) . . ?
C26 C27 C28 128.1(5) . . ?
Mo2 C2 As 166.4(3) . . ?
N8 B2 N12 110.0(4) . . ?
N8 B2 N10 109.9(4) . . ?
N12 B2 N10 108.2(4) . . ?
C35 C36 C37 107.5(4) . . ?
N11 C35 C36 109.1(5) . . ?
N11 C35 C34 121.9(5) . . ?
C36 C35 C34 128.9(5) . . ?
O4 C50 Mo2 177.5(6) . . ?
O4 C50 Mo2A 166.7(7) . . ?
C3 C4 C5 121.7(7) . . ?
C3 C8 C7 119.7(9) . . ?
C5 C6 C7 120.4(8) . . ?
C6 C5 C4 118.8(9) . . ?
C1 Mo1 C53 88.57(19) . . ?
C1 Mo1 C52 83.67(18) . . ?
C53 Mo1 C52 87.87(17) . . ?
C1 Mo1 N3 102.07(15) . . ?
C53 Mo1 N3 92.70(14) . . ?
C52 Mo1 N3 174.24(15) . . ?
C1 Mo1 N5 101.32(17) . . ?
C53 Mo1 N5 170.07(15) . . ?
C52 Mo1 N5 94.01(15) . . ?
N3 Mo1 N5 84.46(11) . . ?
C1 Mo1 N1 176.80(16) . . ?
C53 Mo1 N1 89.66(15) . . ?
C52 Mo1 N1 93.61(16) . . ?
N3 Mo1 N1 80.67(11) . . ?
N5 Mo1 N1 80.50(12) . . ?
C2 Mo2 C50 85.1(2) . . ?
C2 Mo2 C51 84.0(2) . . ?
C50 Mo2 C51 87.7(3) . . ?
C2 Mo2 N11 101.95(18) . . ?
C50 Mo2 N11 94.5(2) . . ?
C51 Mo2 N11 173.81(19) . . ?
C2 Mo2 N9 104.19(19) . . ?
C50 Mo2 N9 170.7(2) . . ?
C51 Mo2 N9 93.96(19) . . ?
N11 Mo2 N9 82.95(14) . . ?
C2 Mo2 N7 174.6(2) . . ?
C50 Mo2 N7 90.7(2) . . ?
C51 Mo2 N7 92.6(2) . . ?
N11 Mo2 N7 81.60(14) . . ?
N9 Mo2 N7 80.12(13) . . ?
C2 As C1 95.7(2) . . ?
C2 As C3 99.5(2) . . ?
C1 As C3 102.5(2) . . ?
N11 Mo2A C2 121.6(7) . . ?
N11 Mo2A N9 108.6(6) . . ?
C2 Mo2A N9 105.9(4) . . ?
N11 Mo2A C50 100.5(4) . . ?
C2 Mo2A C50 71.4(3) . . ?
N9 Mo2A C50 146.1(9) . . ?
N11 Mo2A N7 92.7(3) . . ?
C2 Mo2A N7 138.0(8) . . ?
N9 Mo2A N7 82.0(3) . . ?
C50 Mo2A N7 79.6(4) . . ?
N11 Mo2A N12 29.3(2) . . ?
C2 Mo2A N12 143.5(8) . . ?
N9 Mo2A N12 81.5(4) . . ?
C50 Mo2A N12 121.6(4) . . ?
N7 Mo2A N12 78.0(2) . . ?
C1 As1A C3 125.1(6) . . ?

_refine_diff_density_max         1.305
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.079


####################################################################### 
# 
# 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_Compound_6b
_database_code_depnum_ccdc_archive 'CCDC 1835468'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H49 As B2 N12 O4 W2'
_chemical_formula_sum            'C42 H49 As B2 N12 O4 W2'
_chemical_formula_weight         1250.17

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'
N N 0.0311 0.0180 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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      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                   11.5217(2)
_cell_length_b                   13.0117(2)
_cell_length_c                   17.5872(3)
_cell_angle_alpha                92.1520(10)
_cell_angle_beta                 100.361(2)
_cell_angle_gamma                109.048(2)
_cell_volume                     2438.44(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    20312
_cell_measurement_theta_min      2.5380
_cell_measurement_theta_max      71.6630

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    9.766
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            54807
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.568
_diffrn_reflns_theta_max         72.030
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9468
_reflns_number_gt                8243
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0427P)²+5.3880P] 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         9468
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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
O2 O 0.7550(4) 0.6004(3) 0.0702(3) 0.0598(11) Uani 1 1 d . . . . .
O1 O 0.4200(4) 0.3286(3) 0.0822(2) 0.0508(9) Uani 1 1 d . . . . .
C203 C 0.5921(5) 0.1029(4) 0.1387(3) 0.0384(10) Uani 1 1 d . . . . .
N6 N 0.7085(4) 0.1167(3) 0.0516(2) 0.0359(8) Uani 1 1 d . . . . .
C3 C 0.5236(5) 0.3361(4) 0.0864(3) 0.0429(11) Uani 1 1 d . . . . .
C202 C 0.5327(5) 0.1373(4) 0.1989(3) 0.0480(12) Uani 1 1 d . . . . .
H20A H 0.5957 0.1917 0.2365 0.072 Uiso 1 1 calc R U . . .
H20B H 0.4930 0.0752 0.2243 0.072 Uiso 1 1 calc R U . . .
H20C H 0.4711 0.1673 0.1748 0.072 Uiso 1 1 calc R U . . .
C204 C 0.5872(5) -0.0013(4) 0.1149(3) 0.0419(11) Uani 1 1 d . . . . .
H204 H 0.5432 -0.0661 0.1328 0.050 Uiso 1 1 calc R U . . .
C205 C 0.6593(5) 0.0093(4) 0.0604(3) 0.0393(11) Uani 1 1 d . . . . .
C4 C 0.7369(5) 0.5100(4) 0.0767(3) 0.0456(12) Uani 1 1 d . . . . .
B B 0.7927(5) 0.1755(4) -0.0026(3) 0.0387(11) Uani 1 1 d . . . . .
N11 N 0.8345(4) 0.1230(4) 0.3333(3) 0.0463(10) Uani 1 1 d . . . . .
N12 N 0.7785(4) 0.0106(4) 0.3329(3) 0.0456(10) Uani 1 1 d . . . . .
O4 O 0.7499(6) 0.3879(4) 0.5397(3) 0.0878(18) Uani 1 1 d . . . . .
C303 C 0.8933(5) 0.1369(6) 0.2735(3) 0.0540(14) Uani 1 1 d . . . . .
O3 O 1.0801(5) 0.3952(5) 0.4580(4) 0.0948(19) Uani 1 1 d . . . . .
C301 C 0.8024(5) -0.0416(5) 0.2748(3) 0.0523(14) Uani 1 1 d . . . . .
C302 C 0.8759(6) 0.0371(6) 0.2354(3) 0.0543(14) Uani 1 1 d . . . . .
H302 H 0.9069 0.0246 0.1919 0.065 Uiso 1 1 calc R U . . .
C351 C 0.6884(6) -0.0765(4) 0.0170(4) 0.0541(14) Uani 1 1 d . . . . .
H35A H 0.6633 -0.0743 -0.0378 0.081 Uiso 1 1 calc R U . . .
H35B H 0.6439 -0.1471 0.0310 0.081 Uiso 1 1 calc R U . . .
H35C H 0.7770 -0.0636 0.0298 0.081 Uiso 1 1 calc R U . . .
C304 C 0.9650(7) 0.2479(6) 0.2542(4) 0.0690(19) Uani 1 1 d . . . . .
H30A H 0.9085 0.2871 0.2391 0.104 Uiso 1 1 calc R U . . .
H30B H 1.0055 0.2404 0.2121 0.104 Uiso 1 1 calc R U . . .
H30C H 1.0272 0.2873 0.2989 0.104 Uiso 1 1 calc R U . . .
C300 C 0.7525(6) -0.1629(6) 0.2573(4) 0.0652(17) Uani 1 1 d . . . . .
H30D H 0.7789 -0.1959 0.3021 0.098 Uiso 1 1 calc R U . . .
H30E H 0.7840 -0.1835 0.2144 0.098 Uiso 1 1 calc R U . . .
H30F H 0.6626 -0.1875 0.2443 0.098 Uiso 1 1 calc R U . . .
C6 C 0.7667(6) 0.3333(5) 0.4936(4) 0.0574(15) Uani 1 1 d . . . . .
C5 C 0.9771(7) 0.3364(5) 0.4412(4) 0.0626(16) Uani 1 1 d . . . . .
C12 C 0.5144(8) 0.4491(8) 0.2712(4) 0.079(2) Uani 1 1 d . . . . .
H400 H 0.5089 0.4118 0.2238 0.095 Uiso 1 1 calc R U . . .
B2 B 0.7135(6) -0.0321(5) 0.4006(4) 0.0455(13) Uani 1 1 d . . . . .
C10 C 0.4166(12) 0.5186(9) 0.3581(6) 0.104(3) Uani 1 1 d . . . . .
H401 H 0.3463 0.5303 0.3702 0.124 Uiso 1 1 calc R U . . .
C11 C 0.4064(10) 0.4613(9) 0.2892(5) 0.102(3) Uani 1 1 d . . . . .
H455 H 0.3293 0.4312 0.2552 0.122 Uiso 1 1 calc R U . . .
H99 H 0.687(5) -0.118(4) 0.397(3) 0.039(14) Uiso 1 1 d . . . . .
H98 H 0.826(5) 0.122(4) -0.029(3) 0.040(14) Uiso 1 1 d . . . . .
As As 0.78299(7) 0.47278(5) 0.30033(4) 0.05226(16) Uani 1 1 d . . . . .
N5 N 0.6657(4) 0.1753(3) 0.0997(2) 0.0343(8) Uani 1 1 d . . . . .
N3 N 0.6626(4) 0.2961(3) -0.0374(2) 0.0383(9) Uani 1 1 d . . . . .
N1 N 0.8929(4) 0.3551(3) 0.0821(3) 0.0399(9) Uani 1 1 d . . . . .
C112 C 0.4778(5) -0.0539(5) 0.3931(3) 0.0441(11) Uani 1 1 d . . . . .
C118 C 0.8323(6) -0.1562(5) 0.5264(4) 0.0575(15) Uani 1 1 d . . . . .
H11A H 0.7439 -0.1963 0.5149 0.086 Uiso 1 1 calc R U . . .
H11B H 0.8702 -0.1762 0.5742 0.086 Uiso 1 1 calc R U . . .
H11C H 0.8694 -0.1732 0.4851 0.086 Uiso 1 1 calc R U . . .
C117 C 0.8532(5) -0.0371(5) 0.5344(3) 0.0454(12) Uani 1 1 d . . . . .
C111 C 0.4115(5) 0.0170(5) 0.3889(3) 0.0483(12) Uani 1 1 d . . . . .
H111 H 0.3255 -0.0012 0.3853 0.058 Uiso 1 1 calc R U . . .
C101 C 1.0960(5) 0.3867(5) 0.0884(4) 0.0509(13) Uani 1 1 d . . . . .
H101 H 1.1826 0.4210 0.0999 0.061 Uiso 1 1 calc R U . . .
N9 N 0.6122(4) 0.1136(4) 0.3956(2) 0.0422(9) Uani 1 1 d . . . . .
N10 N 0.5986(4) 0.0046(4) 0.3964(2) 0.0428(9) Uani 1 1 d . . . . .
C1 C 0.7311(5) 0.4031(4) 0.1957(3) 0.0356(10) Uani 1 1 d . . . . .
C120 C 1.0066(5) 0.4278(4) 0.1084(3) 0.0456(12) Uani 1 1 d . . . . .
N2 N 0.9081(4) 0.2673(3) 0.0444(2) 0.0364(8) Uani 1 1 d . . . . .
C7 C 0.6296(7) 0.4907(5) 0.3216(4) 0.0607(17) Uani 1 1 d . . . . .
N4 N 0.7209(4) 0.2281(3) -0.0627(2) 0.0383(9) Uani 1 1 d . . . . .
C107 C 0.6047(5) 0.3260(4) -0.1024(3) 0.0433(11) Uani 1 1 d . . . . .
C2 C 0.7783(5) 0.3428(4) 0.3505(3) 0.0494(13) Uani 1 1 d . . . . .
N8 N 0.8050(4) 0.0143(4) 0.4785(3) 0.0417(9) Uani 1 1 d . . . . .
C105 C 0.6997(5) 0.2183(4) -0.1405(3) 0.0438(11) Uani 1 1 d . . . . .
C102 C 1.0313(5) 0.2863(4) 0.0488(3) 0.0444(11) Uani 1 1 d . . . . .
N7 N 0.8416(4) 0.1240(4) 0.5029(3) 0.0448(10) Uani 1 1 d . . . . .
C115 C 0.9122(5) 0.1391(5) 0.5750(3) 0.0511(13) Uani 1 1 d . . . . .
C106 C 0.6272(5) 0.2802(4) -0.1670(3) 0.0475(12) Uani 1 1 d . . . . .
H106 H 0.5990 0.2891 -0.2184 0.057 Uiso 1 1 calc R U . . .
C109 C 0.4737(6) 0.2267(6) 0.3859(4) 0.0616(16) Uani 1 1 d . . . . .
H10A H 0.5041 0.2689 0.4358 0.092 Uiso 1 1 calc R U . . .
H10B H 0.3852 0.2126 0.3702 0.092 Uiso 1 1 calc R U . . .
H10C H 0.5163 0.2667 0.3485 0.092 Uiso 1 1 calc R U . . .
C113 C 0.4319(6) -0.1745(5) 0.3950(3) 0.0553(14) Uani 1 1 d . . . . .
H11D H 0.4615 -0.2080 0.3565 0.083 Uiso 1 1 calc R U . . .
H11E H 0.3419 -0.2014 0.3841 0.083 Uiso 1 1 calc R U . . .
H11F H 0.4628 -0.1919 0.4455 0.083 Uiso 1 1 calc R U . . .
C108 C 0.5287(6) 0.3990(5) -0.0981(4) 0.0573(15) Uani 1 1 d . . . . .
H10D H 0.4581 0.3632 -0.0754 0.086 Uiso 1 1 calc R U . . .
H10E H 0.4996 0.4148 -0.1495 0.086 Uiso 1 1 calc R U . . .
H10F H 0.5797 0.4659 -0.0667 0.086 Uiso 1 1 calc R U . . .
C110 C 0.4976(5) 0.1207(5) 0.3910(3) 0.0470(12) Uani 1 1 d . . . . .
C116 C 0.9217(5) 0.0403(5) 0.5958(3) 0.0513(13) Uani 1 1 d . . . . .
H116 H 0.9658 0.0283 0.6423 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5303(13) 0.5596(8) 0.4103(7) 0.114(4) Uani 1 1 d . . . . .
H23 H 0.5350 0.5960 0.4578 0.137 Uiso 1 1 calc R U . . .
C8 C 0.6371(10) 0.5468(6) 0.3920(5) 0.087(3) Uani 1 1 d . . . . .
H24 H 0.7136 0.5757 0.4268 0.105 Uiso 1 1 calc R U . . .
C100 C 1.0793(5) 0.2052(5) 0.0150(4) 0.0577(15) Uani 1 1 d . . . . .
H10G H 1.0486 0.1370 0.0363 0.086 Uiso 1 1 calc R U . . .
H10H H 1.1693 0.2319 0.0273 0.086 Uiso 1 1 calc R U . . .
H10I H 1.0508 0.1944 -0.0404 0.086 Uiso 1 1 calc R U . . .
C103 C 1.0289(6) 0.5365(5) 0.1512(5) 0.0692(19) Uani 1 1 d . . . . .
H10J H 0.9951 0.5802 0.1171 0.104 Uiso 1 1 calc R U . . .
H10K H 1.1174 0.5732 0.1690 0.104 Uiso 1 1 calc R U . . .
H10L H 0.9886 0.5258 0.1950 0.104 Uiso 1 1 calc R U . . .
C114 C 0.9682(7) 0.2490(6) 0.6210(4) 0.0674(17) Uani 1 1 d . . . . .
H11G H 1.0315 0.2959 0.5970 0.101 Uiso 1 1 calc R U . . .
H11H H 1.0053 0.2413 0.6730 0.101 Uiso 1 1 calc R U . . .
H11I H 0.9038 0.2804 0.6226 0.101 Uiso 1 1 calc R U . . .
C104 C 0.7542(6) 0.1514(5) -0.1859(4) 0.0597(15) Uani 1 1 d . . . . .
H10M H 0.8441 0.1824 -0.1737 0.090 Uiso 1 1 calc R U . . .
H10N H 0.7246 0.1515 -0.2405 0.090 Uiso 1 1 calc R U . . .
H10O H 0.7286 0.0777 -0.1724 0.090 Uiso 1 1 calc R U . . .
W1 W 0.70357(4) 0.35269(3) 0.09458(3) 0.03311(9) Uani 0.9466(14) 1 d . . P A 1
W2 W 0.79999(2) 0.23984(2) 0.41335(2) 0.04201(11) Uani 0.9466(14) 1 d . . P A 1
W2A W 0.8023(6) 0.2039(6) 0.3726(5) 0.064(2) Uiso 0.0534(14) 1 d . . P A 2
W1A W 0.6917(8) 0.3356(6) 0.0750(4) 0.030(2) Uiso 0.0534(14) 1 d . . P A 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
O2 C4 1.140(6) . ?
O1 C3 1.154(7) . ?
C203 N5 1.346(6) . ?
C203 C204 1.384(7) . ?
C203 C202 1.489(7) . ?
N6 C205 1.352(6) . ?
N6 N5 1.372(5) . ?
N6 B 1.530(7) . ?
C3 W1A 1.985(10) . ?
C3 W1 1.991(6) . ?
C204 C205 1.360(8) . ?
C205 C351 1.489(7) . ?
C4 W1 2.004(5) . ?
C4 W1A 2.154(9) . ?
B N2 1.540(7) . ?
B N4 1.542(7) . ?
N11 C303 1.337(7) . ?
N11 N12 1.392(7) . ?
N11 W2A 1.420(10) . ?
N11 W2 2.211(5) . ?
N12 C301 1.323(7) . ?
N12 B2 1.544(8) . ?
N12 W2A 2.498(9) . ?
O4 C6 1.142(8) . ?
C303 C302 1.375(9) . ?
C303 C304 1.498(9) . ?
C303 W2A 2.458(11) . ?
O3 C5 1.159(8) . ?
C301 C302 1.395(9) . ?
C301 C300 1.492(9) . ?
C6 W2 1.997(6) . ?
C5 W2 1.976(7) . ?
C5 W2A 2.279(10) . ?
C12 C7 1.383(11) . ?
C12 C11 1.394(11) . ?
B2 N8 1.535(8) . ?
B2 N10 1.538(7) . ?
C10 C11 1.364(13) . ?
C10 C9 1.384(15) . ?
As C1 1.921(5) . ?
As C2 1.927(5) . ?
As C7 1.954(7) . ?
N5 W1A 2.083(9) . ?
N5 W1 2.214(4) . ?
N3 C107 1.352(7) . ?
N3 N4 1.377(6) . ?
N3 W1A 1.965(8) . ?
N3 W1 2.325(4) . ?
N1 C120 1.328(7) . ?
N1 N2 1.375(6) . ?
N1 W1 2.222(4) . ?
N1 W1A 2.229(9) . ?
C112 N10 1.341(7) . ?
C112 C111 1.372(8) . ?
C112 C113 1.487(8) . ?
C118 C117 1.487(8) . ?
C117 N8 1.346(6) . ?
C117 C116 1.377(8) . ?
C111 C110 1.385(8) . ?
C101 C102 1.363(8) . ?
C101 C120 1.395(8) . ?
N9 C110 1.341(7) . ?
N9 N10 1.377(6) . ?
N9 W2 2.208(4) . ?
N9 W2A 2.239(8) . ?
C1 W1 1.808(5) . ?
C1 W1A 2.176(8) . ?
C120 C103 1.499(8) . ?
N2 C102 1.346(6) . ?
C7 C8 1.387(10) . ?
N4 C105 1.339(7) . ?
C107 C106 1.367(8) . ?
C107 C108 1.495(7) . ?
C2 W2 1.819(5) . ?
C2 W2A 1.958(9) . ?
N8 N7 1.377(6) . ?
C105 C106 1.376(8) . ?
C105 C104 1.508(8) . ?
C102 C100 1.492(7) . ?
N7 C115 1.346(7) . ?
N7 W2 2.316(4) . ?
C115 C116 1.383(8) . ?
C115 C114 1.497(9) . ?
C109 C110 1.495(8) . ?
C9 C8 1.385(13) . ?

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
N5 C203 C204 109.1(5) . . ?
N5 C203 C202 122.3(4) . . ?
C204 C203 C202 128.6(4) . . ?
C205 N6 N5 108.8(4) . . ?
C205 N6 B 131.1(4) . . ?
N5 N6 B 119.9(4) . . ?
O1 C3 W1A 170.0(5) . . ?
O1 C3 W1 178.6(4) . . ?
C205 C204 C203 106.7(4) . . ?
N6 C205 C204 108.4(4) . . ?
N6 C205 C351 122.4(5) . . ?
C204 C205 C351 129.2(5) . . ?
O2 C4 W1 176.5(5) . . ?
O2 C4 W1A 173.4(6) . . ?
N6 B N2 110.0(4) . . ?
N6 B N4 110.3(4) . . ?
N2 B N4 107.9(4) . . ?
C303 N11 N12 106.0(5) . . ?
C303 N11 W2A 126.0(5) . . ?
N12 N11 W2A 125.3(5) . . ?
C303 N11 W2 132.2(4) . . ?
N12 N11 W2 121.4(3) . . ?
C301 N12 N11 110.2(5) . . ?
C301 N12 B2 131.3(5) . . ?
N11 N12 B2 118.2(4) . . ?
C301 N12 W2A 136.1(4) . . ?
N11 N12 W2A 27.7(3) . . ?
B2 N12 W2A 92.5(4) . . ?
N11 C303 C302 110.0(6) . . ?
N11 C303 C304 122.2(6) . . ?
C302 C303 C304 127.8(6) . . ?
N11 C303 W2A 27.9(3) . . ?
C302 C303 W2A 136.1(5) . . ?
C304 C303 W2A 95.4(5) . . ?
N12 C301 C302 107.5(6) . . ?
N12 C301 C300 123.3(6) . . ?
C302 C301 C300 129.2(6) . . ?
C303 C302 C301 106.3(5) . . ?
O4 C6 W2 178.8(6) . . ?
O3 C5 W2 178.3(7) . . ?
O3 C5 W2A 159.7(7) . . ?
C7 C12 C11 122.0(8) . . ?
N8 B2 N10 109.7(5) . . ?
N8 B2 N12 109.9(5) . . ?
N10 B2 N12 108.8(4) . . ?
C11 C10 C9 120.9(9) . . ?
C10 C11 C12 118.3(10) . . ?
C1 As C2 96.4(2) . . ?
C1 As C7 102.9(3) . . ?
C2 As C7 99.8(2) . . ?
C203 N5 N6 107.0(4) . . ?
C203 N5 W1A 136.0(4) . . ?
N6 N5 W1A 114.8(3) . . ?
C203 N5 W1 131.2(3) . . ?
N6 N5 W1 121.5(3) . . ?
C107 N3 N4 105.8(4) . . ?
C107 N3 W1A 136.1(4) . . ?
N4 N3 W1A 117.8(4) . . ?
C107 N3 W1 134.6(3) . . ?
N4 N3 W1 118.9(3) . . ?
C120 N1 N2 107.2(4) . . ?
C120 N1 W1 132.0(4) . . ?
N2 N1 W1 120.7(3) . . ?
C120 N1 W1A 140.3(4) . . ?
N2 N1 W1A 112.4(3) . . ?
N10 C112 C111 108.0(5) . . ?
N10 C112 C113 122.9(5) . . ?
C111 C112 C113 129.1(5) . . ?
N8 C117 C116 107.6(5) . . ?
N8 C117 C118 123.5(5) . . ?
C116 C117 C118 129.0(5) . . ?
C112 C111 C110 106.6(5) . . ?
C102 C101 C120 106.3(5) . . ?
C110 N9 N10 106.9(4) . . ?
C110 N9 W2 131.9(4) . . ?
N10 N9 W2 120.9(3) . . ?
C110 N9 W2A 142.1(4) . . ?
N10 N9 W2A 108.5(4) . . ?
C112 N10 N9 109.4(4) . . ?
C112 N10 B2 130.5(5) . . ?
N9 N10 B2 120.1(4) . . ?
W1 C1 As 171.3(3) . . ?
As C1 W1A 173.8(4) . . ?
N1 C120 C101 109.2(5) . . ?
N1 C120 C103 123.2(5) . . ?
C101 C120 C103 127.6(5) . . ?
C102 N2 N1 109.1(4) . . ?
C102 N2 B 130.4(4) . . ?
N1 N2 B 119.9(4) . . ?
C12 C7 C8 118.6(7) . . ?
C12 C7 As 123.6(5) . . ?
C8 C7 As 117.7(6) . . ?
C105 N4 N3 109.4(4) . . ?
C105 N4 B 131.2(4) . . ?
N3 N4 B 119.4(4) . . ?
N3 C107 C106 110.3(5) . . ?
N3 C107 C108 121.4(5) . . ?
C106 C107 C108 128.3(5) . . ?
W2 C2 As 168.0(4) . . ?
As C2 W2A 160.2(4) . . ?
C117 N8 N7 109.7(4) . . ?
C117 N8 B2 130.3(5) . . ?
N7 N8 B2 119.8(4) . . ?
N4 C105 C106 108.4(5) . . ?
N4 C105 C104 122.3(5) . . ?
C106 C105 C104 129.3(5) . . ?
N2 C102 C101 108.2(5) . . ?
N2 C102 C100 122.4(5) . . ?
C101 C102 C100 129.5(5) . . ?
C115 N7 N8 106.7(4) . . ?
C115 N7 W2 134.4(4) . . ?
N8 N7 W2 118.2(3) . . ?
N7 C115 C116 109.3(5) . . ?
N7 C115 C114 122.1(5) . . ?
C116 C115 C114 128.6(5) . . ?
C107 C106 C105 106.1(5) . . ?
N9 C110 C111 109.1(5) . . ?
N9 C110 C109 122.6(6) . . ?
C111 C110 C109 128.2(5) . . ?
C117 C116 C115 106.8(5) . . ?
C10 C9 C8 120.4(9) . . ?
C9 C8 C7 119.7(10) . . ?
C1 W1 C3 88.4(2) . . ?
C1 W1 C4 84.0(2) . . ?
C3 W1 C4 88.3(2) . . ?
C1 W1 N5 102.61(17) . . ?
C3 W1 N5 92.49(17) . . ?
C4 W1 N5 173.31(19) . . ?
C1 W1 N1 102.0(2) . . ?
C3 W1 N1 169.55(19) . . ?
C4 W1 N1 94.29(18) . . ?
N5 W1 N1 83.79(14) . . ?
C1 W1 N3 176.45(16) . . ?
C3 W1 N3 89.52(18) . . ?
C4 W1 N3 93.04(19) . . ?
N5 W1 N3 80.32(14) . . ?
N1 W1 N3 80.25(15) . . ?
C2 W2 C5 85.2(3) . . ?
C2 W2 C6 83.7(3) . . ?
C5 W2 C6 86.9(3) . . ?
C2 W2 N9 104.4(2) . . ?
C5 W2 N9 170.4(2) . . ?
C6 W2 N9 94.3(2) . . ?
C2 W2 N11 102.3(2) . . ?
C5 W2 N11 94.8(2) . . ?
C6 W2 N11 173.9(2) . . ?
N9 W2 N11 83.11(17) . . ?
C2 W2 N7 173.9(2) . . ?
C5 W2 N7 90.0(2) . . ?
C6 W2 N7 92.2(2) . . ?
N9 W2 N7 80.35(15) . . ?
N11 W2 N7 81.94(16) . . ?
N11 W2A C2 136.8(6) . . ?
N11 W2A N9 104.2(4) . . ?
C2 W2A N9 98.7(4) . . ?
N11 W2A C5 110.9(5) . . ?
C2 W2A C5 74.3(3) . . ?
N9 W2A C5 134.7(5) . . ?
N11 W2A C303 26.1(3) . . ?
C2 W2A C303 111.9(4) . . ?
N9 W2A C303 123.4(4) . . ?
C5 W2A C303 99.8(4) . . ?
N11 W2A N12 27.1(3) . . ?
C2 W2A N12 151.7(4) . . ?
N9 W2A N12 78.5(3) . . ?
C5 W2A N12 127.3(4) . . ?
C303 W2A N12 52.2(3) . . ?
N3 W1A C3 101.0(4) . . ?
N3 W1A N5 92.6(3) . . ?
C3 W1A N5 96.8(4) . . ?
N3 W1A C4 99.6(4) . . ?
C3 W1A C4 84.4(3) . . ?
N5 W1A C4 167.3(4) . . ?
N3 W1A C1 172.0(5) . . ?
C3 W1A C1 79.0(3) . . ?
N5 W1A C1 95.3(3) . . ?
C4 W1A C1 72.4(3) . . ?
N3 W1A N1 88.5(3) . . ?
C3 W1A N1 169.7(4) . . ?
N5 W1A N1 86.7(3) . . ?
C4 W1A N1 90.1(4) . . ?
C1 W1A N1 91.0(3) . . ?

_refine_diff_density_max         2.041
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.112


####################################################################### 
# 
# 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_Compound_8
_database_code_depnum_ccdc_archive 'CCDC 1835469'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H53 As B2 N12 O4 W2'
_chemical_formula_sum            'C40 H53 As B2 N12 O4 W2'
_chemical_formula_weight         1230.18

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'
As As -0.9300 1.0051 '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'
N N 0.0311 0.0180 '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'
W W -5.4734 5.5774 '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                   10.7560(3)
_cell_length_b                   29.5247(8)
_cell_length_c                   32.3562(8)
_cell_angle_alpha                68.469(2)
_cell_angle_beta                 86.621(2)
_cell_angle_gamma                85.103(2)
_cell_volume                     9519.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    18780
_cell_measurement_theta_min      3.8320
_cell_measurement_theta_max      71.7280

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             4800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    9.992
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            52125
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.484
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_full        66.601
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             33274
_reflns_number_gt                27534
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0235P)²+68.4757P] 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         33274
_refine_ls_number_parameters     2310
_refine_ls_number_restraints     457
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.002
_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
W1 W 0.38558(4) 0.13607(2) 0.25656(2) 0.04057(11) Uani 1 1 d . . . . .
W2 W 0.25178(6) 0.34910(2) 0.17295(2) 0.05579(15) Uani 1 1 d . . . . .
O2 O 0.6683(7) 0.1093(3) 0.2811(3) 0.063(2) Uani 1 1 d . . . . .
O3 O 0.4093(11) 0.4175(4) 0.2009(4) 0.091(3) Uani 1 1 d . . . . .
O1 O 0.3362(10) 0.1379(4) 0.3529(3) 0.086(3) Uani 1 1 d . . . . .
O4 O 0.4757(11) 0.3507(5) 0.1051(5) 0.109(4) Uani 1 1 d . . . . .
N3 N 0.1848(7) 0.1443(3) 0.2407(3) 0.044(2) Uani 1 1 d . . . . .
N4 N 0.1360(7) 0.1109(3) 0.2271(3) 0.0383(17) Uani 1 1 d . . . . .
N7 N 0.1435(8) 0.4140(3) 0.1231(3) 0.0417(19) Uani 1 1 d . . . . .
N2 N 0.2926(7) 0.0386(3) 0.2518(2) 0.0335(16) Uani 1 1 d . . . . .
N5 N 0.4062(7) 0.1281(3) 0.1912(3) 0.0350(16) Uani 1 1 d . . . . .
N1 N 0.3512(7) 0.0546(3) 0.2800(3) 0.0350(16) Uani 1 1 d . . . . .
N9 N 0.1240(11) 0.3097(3) 0.1491(3) 0.055(3) Uani 1 1 d . . . . .
N12 N -0.0325(11) 0.3625(3) 0.2003(3) 0.058(3) Uani 1 1 d . . . . .
N6 N 0.3198(7) 0.1053(3) 0.1777(3) 0.0352(16) Uani 1 1 d . . . . .
N10 N 0.0001(10) 0.3228(3) 0.1457(3) 0.050(2) Uani 1 1 d . . . . .
N8 N 0.0164(8) 0.4127(3) 0.1214(3) 0.0423(19) Uani 1 1 d . . . . .
C33 C 0.1763(11) 0.4559(3) 0.0904(3) 0.045(2) Uani 1 1 d . . . . .
N11 N 0.0873(12) 0.3541(3) 0.2163(3) 0.063(3) Uani 1 1 d . . . . .
C19 C 0.3039(8) -0.0104(3) 0.2663(3) 0.038(2) Uani 1 1 d . . . . .
C13 C 0.4510(10) 0.1345(4) 0.1215(3) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.4911 0.1428 0.0937 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4845(9) 0.1456(4) 0.1565(4) 0.043(2) Uani 1 1 d . . . . .
C23 C -0.0205(10) 0.1561(4) 0.2415(4) 0.053(3) Uani 1 1 d . . . . .
H23 H -0.1007 0.1686 0.2455 0.063 Uiso 1 1 calc R U . . .
C32 C 0.3063(11) 0.4702(4) 0.0827(4) 0.060(3) Uani 1 1 d . . . . .
H32A H 0.3099 0.5008 0.0582 0.090 Uiso 1 1 calc R U . . .
H32B H 0.3351 0.4735 0.1089 0.090 Uiso 1 1 calc R U . . .
H32C H 0.3585 0.4456 0.0759 0.090 Uiso 1 1 calc R U . . .
C17 C 0.3946(9) 0.0144(4) 0.3131(3) 0.043(2) Uani 1 1 d . . . . .
C15 C 0.2707(10) 0.0863(4) 0.1113(3) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.3051 0.0930 0.0817 0.069 Uiso 1 1 calc R U . . .
H15B H 0.2727 0.0516 0.1270 0.069 Uiso 1 1 calc R U . . .
H15C H 0.1860 0.0998 0.1097 0.069 Uiso 1 1 calc R U . . .
C22 C 0.0903(10) 0.1726(4) 0.2486(4) 0.055(3) Uani 1 1 d . . . . .
C38 C 0.1471(14) 0.2687(4) 0.1389(4) 0.063(4) Uani 1 1 d . . . . .
C3 C 0.3554(10) 0.1362(4) 0.3174(4) 0.056(3) Uani 1 1 d . . . . .
C24 C 0.0101(9) 0.1178(4) 0.2274(3) 0.043(2) Uani 1 1 d . . . . .
C20 C 0.2516(11) -0.0390(4) 0.2422(4) 0.053(3) Uani 1 1 d . . . . .
H20A H 0.2699 -0.0733 0.2581 0.079 Uiso 1 1 calc R U . . .
H20B H 0.1628 -0.0322 0.2403 0.079 Uiso 1 1 calc R U . . .
H20C H 0.2886 -0.0299 0.2128 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5641(11) 0.1183(4) 0.2725(4) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.7282(15) 0.2352(6) 0.3065(5) 0.086(4) Uani 1 1 d . U . A 1
C39 C 0.0341(15) 0.2552(4) 0.1309(4) 0.070(4) Uani 1 1 d . . . . .
H39 H 0.0219 0.2280 0.1238 0.083 Uiso 1 1 calc R U . . .
C16 C 0.4635(11) 0.0165(4) 0.3513(3) 0.054(3) Uani 1 1 d . . . . .
H16A H 0.4862 -0.0160 0.3711 0.081 Uiso 1 1 calc R U . . .
H16B H 0.5375 0.0337 0.3402 0.081 Uiso 1 1 calc R U . . .
H16C H 0.4109 0.0332 0.3669 0.081 Uiso 1 1 calc R U . . .
C2 C 0.3503(18) 0.3007(5) 0.2088(5) 0.092(6) Uani 1 1 d . . . . .
C1 C 0.4291(12) 0.1988(4) 0.2430(5) 0.062(4) Uani 1 1 d . . . . .
C21 C 0.1095(12) 0.2148(5) 0.2620(5) 0.068(4) Uani 1 1 d . . . . .
H21A H 0.0300 0.2302 0.2661 0.102 Uiso 1 1 calc R U . . .
H21B H 0.1533 0.2033 0.2894 0.102 Uiso 1 1 calc R U . . .
H21C H 0.1576 0.2379 0.2393 0.102 Uiso 1 1 calc R U . . .
C37 C 0.2716(16) 0.2445(5) 0.1375(5) 0.095(6) Uani 1 1 d . . . . .
H37A H 0.2645 0.2165 0.1295 0.142 Uiso 1 1 calc R U . . .
H37B H 0.3239 0.2668 0.1158 0.142 Uiso 1 1 calc R U . . .
H37C H 0.3078 0.2342 0.1662 0.142 Uiso 1 1 calc R U . . .
C5 C 0.3506(13) 0.3940(5) 0.1901(5) 0.069(4) Uani 1 1 d . . . . .
C6 C 0.3907(15) 0.3500(6) 0.1276(6) 0.082(5) Uani 1 1 d . . . . .
C10 C 0.8260(18) 0.2005(8) 0.3358(6) 0.117(6) Uani 1 1 d . U . . .
C27 C 0.077(2) 0.3470(5) 0.2601(4) 0.085(5) Uani 1 1 d . . . . .
C29 C -0.1186(17) 0.3610(5) 0.2346(4) 0.078(4) Uani 1 1 d . . . . .
C31 C -0.2513(16) 0.3696(7) 0.2274(6) 0.108(7) Uani 1 1 d . . . B 1
H31A H -0.2669 0.3742 0.1971 0.162 Uiso 1 1 calc R U . B 1
H31B H -0.2934 0.3420 0.2471 0.162 Uiso 1 1 calc R U . B 1
H31C H -0.2818 0.3983 0.2332 0.162 Uiso 1 1 calc R U . B 1
C35 C -0.0267(12) 0.4533(4) 0.0881(4) 0.051(3) Uani 1 1 d . . . . .
C34 C 0.0704(11) 0.4808(4) 0.0681(4) 0.051(3) Uani 1 1 d . . . . .
H34 H 0.0666 0.5104 0.0442 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3469(9) 0.1089(3) 0.1354(3) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.3666(10) -0.0267(4) 0.3053(4) 0.047(2) Uani 1 1 d . . . . .
H18 H 0.3865 -0.0591 0.3230 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5955(11) 0.1742(5) 0.1583(4) 0.064(3) Uani 1 1 d . . . . .
H11A H 0.6407 0.1837 0.1303 0.097 Uiso 1 1 calc R U . . .
H11B H 0.5654 0.2029 0.1643 0.097 Uiso 1 1 calc R U . . .
H11C H 0.6498 0.1540 0.1814 0.097 Uiso 1 1 calc R U . . .
C36 C -0.1634(12) 0.4633(5) 0.0774(5) 0.070(4) Uani 1 1 d . . . . .
H36A H -0.1753 0.4937 0.0529 0.105 Uiso 1 1 calc R U . . .
H36B H -0.1909 0.4375 0.0697 0.105 Uiso 1 1 calc R U . . .
H36C H -0.2109 0.4651 0.1029 0.105 Uiso 1 1 calc R U . . .
C25 C -0.0720(9) 0.0869(4) 0.2160(4) 0.051(3) Uani 1 1 d . . . . .
H25A H -0.1575 0.0983 0.2183 0.076 Uiso 1 1 calc R U . . .
H25B H -0.0529 0.0886 0.1861 0.076 Uiso 1 1 calc R U . . .
H25C H -0.0591 0.0537 0.2361 0.076 Uiso 1 1 calc R U . . .
C40 C -0.0584(15) 0.2891(5) 0.1351(4) 0.068(4) Uani 1 1 d . . . . .
C41 C -0.1946(16) 0.2940(8) 0.1286(6) 0.117(8) Uani 1 1 d . . . . .
H41A H -0.2181 0.2672 0.1214 0.175 Uiso 1 1 calc R U . . .
H41B H -0.2380 0.2938 0.1555 0.175 Uiso 1 1 calc R U . . .
H41C H -0.2161 0.3241 0.1048 0.175 Uiso 1 1 calc R U . . .
C28 C -0.0475(19) 0.3524(5) 0.2712(4) 0.089(6) Uani 1 1 d . . . . .
H28 H -0.0789 0.3505 0.2992 0.107 Uiso 1 1 calc R U . . .
C26 C 0.187(2) 0.3360(6) 0.2886(5) 0.119(8) Uani 1 1 d . . . . .
H26A H 0.1605 0.3323 0.3184 0.179 Uiso 1 1 calc R U . . .
H26B H 0.2317 0.3064 0.2885 0.179 Uiso 1 1 calc R U . . .
H26C H 0.2416 0.3624 0.2771 0.179 Uiso 1 1 calc R U . . .
B2 B -0.0529(13) 0.3694(5) 0.1525(4) 0.051(3) Uani 1 1 d . . . . .
H2 H -0.1423 0.3748 0.1466 0.061 Uiso 1 1 calc R U . . .
B1 B 0.2230(10) 0.0761(4) 0.2115(4) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.1743 0.0591 0.1978 0.046 Uiso 1 1 calc R U . . .
As1 As 0.51352(17) 0.25921(6) 0.22904(5) 0.0424(5) Uani 0.680(4) 1 d . . P A 1
C7 C 0.5027(17) 0.2559(7) 0.2926(5) 0.055(4) Uani 0.680(4) 1 d . U P A 1
C8 C 0.6053(18) 0.2190(7) 0.3197(5) 0.057(4) Uani 0.680(4) 1 d . U P A 1
As As 0.4241(4) 0.25363(13) 0.26586(13) 0.0508(12) Uani 0.320(4) 1 d . . P A 2
C8A C 0.697(5) 0.2381(19) 0.2601(16) 0.083(9) Uani 0.320(4) 1 d . U P A 2
C7A C 0.587(4) 0.2732(17) 0.2336(13) 0.067(6) Uani 0.320(4) 1 d . U P A 2
W4 W 0.96352(4) 0.15000(2) 0.01353(2) 0.03331(9) Uani 1 1 d . . . . .
W3 W 1.02758(4) 0.36874(2) -0.08284(2) 0.03987(10) Uani 1 1 d . . . . .
O104 O 0.6838(6) 0.1243(3) 0.0369(3) 0.0550(19) Uani 1 1 d . . . . .
O102 O 0.7863(8) 0.4166(3) -0.0518(4) 0.075(3) Uani 1 1 d . . . . .
O103 O 0.9482(9) 0.1595(3) 0.1073(3) 0.062(2) Uani 1 1 d . . . . .
O101 O 0.8415(10) 0.3579(5) -0.1492(4) 0.099(4) Uani 1 1 d . . . . .
N111 N 1.1673(6) 0.1573(3) 0.0015(2) 0.0299(15) Uani 1 1 d . . . . .
N112 N 1.2403(7) 0.1248(3) -0.0119(3) 0.0345(16) Uani 1 1 d . . . . .
N107 N 1.0310(7) 0.0685(3) 0.0425(2) 0.0328(16) Uani 1 1 d . . . . .
N108 N 1.1140(7) 0.0508(3) 0.0174(3) 0.0361(17) Uani 1 1 d . . . . .
N109 N 0.9803(7) 0.1369(3) -0.0495(3) 0.0339(16) Uani 1 1 d . . . . .
N110 N 1.0846(7) 0.1132(3) -0.0603(2) 0.0336(16) Uani 1 1 d . . . . .
N105 N 1.2011(8) 0.3365(3) -0.1047(3) 0.0428(19) Uani 1 1 d . . . . .
N106 N 1.3092(8) 0.3601(3) -0.1126(3) 0.0444(19) Uani 1 1 d . . . . .
N103 N 1.1612(8) 0.3873(3) -0.0435(3) 0.0398(18) Uani 1 1 d . . . . .
N104 N 1.2708(8) 0.4078(3) -0.0629(3) 0.048(2) Uani 1 1 d . . . . .
N101 N 1.0881(9) 0.4402(3) -0.1357(3) 0.044(2) Uani 1 1 d . . . . .
N102 N 1.2139(8) 0.4456(3) -0.1433(3) 0.0446(19) Uani 1 1 d . . . . .
C102 C 0.9001(9) 0.2130(4) -0.0028(4) 0.054(3) Uani 1 1 d . . . . .
C135 C 0.9108(9) 0.1548(4) -0.0868(3) 0.039(2) Uani 1 1 d . . . . .
C101 C 0.9573(12) 0.3168(4) -0.0460(5) 0.067(4) Uani 1 1 d . . . . .
C132 C 1.1366(9) 0.0025(3) 0.0386(4) 0.042(2) Uani 1 1 d . . . . .
C136 C 0.9735(10) 0.1423(4) -0.1202(3) 0.045(2) Uani 1 1 d . . . . .
H136 H 0.9474 0.1501 -0.1491 0.054 Uiso 1 1 calc R U . . .
C142 C 1.2431(9) 0.1877(3) 0.0071(3) 0.039(2) Uani 1 1 d . . . . .
C131 C 1.0652(10) -0.0120(4) 0.0777(4) 0.047(2) Uani 1 1 d . . . . .
H131 H 1.0606 -0.0434 0.0987 0.056 Uiso 1 1 calc R U . . .
C137 C 1.0809(9) 0.1164(4) -0.1024(3) 0.038(2) Uani 1 1 d . . . . .
C141 C 1.3641(9) 0.1753(4) -0.0032(3) 0.046(2) Uani 1 1 d . . . . .
H141 H 1.4348 0.1911 -0.0026 0.055 Uiso 1 1 calc R U . . .
C140 C 1.3600(9) 0.1349(4) -0.0145(3) 0.042(2) Uani 1 1 d . . . . .
C130 C 1.0020(10) 0.0307(3) 0.0787(3) 0.042(2) Uani 1 1 d . . . . .
C122 C 1.0324(11) 0.4777(4) -0.1678(3) 0.048(2) Uani 1 1 d . . . . .
C106 C 0.7865(9) 0.1328(4) 0.0277(3) 0.042(2) Uani 1 1 d . . . . .
C134 C 0.7870(10) 0.1822(5) -0.0872(4) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.7522 0.1919 -0.1161 0.089 Uiso 1 1 calc R U . . .
H13B H 0.7317 0.1616 -0.0653 0.089 Uiso 1 1 calc R U . . .
H13C H 0.7979 0.2107 -0.0805 0.089 Uiso 1 1 calc R U . . .
C113 C 1.0482(13) 0.3664(5) 0.0295(4) 0.067(4) Uani 1 1 d . . . . .
H11D H 1.0604 0.3686 0.0579 0.100 Uiso 1 1 calc R U . . .
H11E H 0.9726 0.3850 0.0172 0.100 Uiso 1 1 calc R U . . .
H11F H 1.0422 0.3329 0.0332 0.100 Uiso 1 1 calc R U . . .
C114 C 1.1568(13) 0.3864(4) -0.0013(4) 0.057(3) Uani 1 1 d . . . . .
C121 C 1.1190(12) 0.5067(4) -0.1956(4) 0.058(3) Uani 1 1 d . . . . .
H121 H 1.1029 0.5350 -0.2202 0.069 Uiso 1 1 calc R U . . .
C126 C 1.3558(13) 0.2889(4) -0.1174(4) 0.064(4) Uani 1 1 d . . . . .
H126 H 1.3999 0.2622 -0.1212 0.077 Uiso 1 1 calc R U . . .
C116 C 1.3323(13) 0.4193(5) -0.0333(4) 0.061(3) Uani 1 1 d . . . . .
C123 C 0.8933(12) 0.4859(5) -0.1709(4) 0.063(3) Uani 1 1 d . . . . .
H12A H 0.8724 0.5147 -0.1962 0.094 Uiso 1 1 calc R U . . .
H12B H 0.8599 0.4582 -0.1740 0.094 Uiso 1 1 calc R U . . .
H12C H 0.8584 0.4900 -0.1443 0.094 Uiso 1 1 calc R U . . .
C127 C 1.2283(11) 0.2929(4) -0.1080(4) 0.050(3) Uani 1 1 d . . . . .
C139 C 1.4642(9) 0.1055(5) -0.0273(4) 0.057(3) Uani 1 1 d . . . . .
H13D H 1.5420 0.1190 -0.0271 0.086 Uiso 1 1 calc R U . . .
H13E H 1.4663 0.0724 -0.0066 0.086 Uiso 1 1 calc R U . . .
H13F H 1.4513 0.1060 -0.0566 0.086 Uiso 1 1 calc R U . . .
C105 C 0.9569(9) 0.1553(3) 0.0730(4) 0.043(2) Uani 1 1 d . . . . .
C119 C 1.2343(12) 0.4857(5) -0.1798(4) 0.057(3) Uani 1 1 d . . . . .
C138 C 1.1863(10) 0.0939(4) -0.1241(3) 0.049(2) Uani 1 1 d . . . . .
H13G H 1.1664 0.1000 -0.1543 0.073 Uiso 1 1 calc R U . . .
H13H H 1.2628 0.1082 -0.1237 0.073 Uiso 1 1 calc R U . . .
H13I H 1.1958 0.0593 -0.1081 0.073 Uiso 1 1 calc R U . . .
C125 C 1.4042(12) 0.3307(5) -0.1200(4) 0.060(3) Uani 1 1 d . . . . .
C103 C 0.9149(11) 0.3622(5) -0.1256(5) 0.064(3) Uani 1 1 d . . . . .
C124 C 1.5353(12) 0.3471(6) -0.1311(5) 0.079(4) Uani 1 1 d . . . . .
H12D H 1.5892 0.3213 -0.1352 0.119 Uiso 1 1 calc R U . . .
H12E H 1.5354 0.3754 -0.1580 0.119 Uiso 1 1 calc R U . . .
H12F H 1.5646 0.3550 -0.1073 0.119 Uiso 1 1 calc R U . . .
C117 C 1.4524(14) 0.4437(7) -0.0442(5) 0.088(5) Uani 1 1 d . . . . .
H11G H 1.4796 0.4485 -0.0184 0.131 Uiso 1 1 calc R U . . .
H11H H 1.5145 0.4236 -0.0533 0.131 Uiso 1 1 calc R U . . .
H11I H 1.4401 0.4748 -0.0679 0.131 Uiso 1 1 calc R U . . .
C104 C 0.8784(11) 0.4011(4) -0.0638(4) 0.055(3) Uani 1 1 d . . . . .
C110 C 0.4822(19) 0.3098(7) 0.0136(8) 0.118(6) Uani 1 1 d . U . . .
C109 C 0.5481(15) 0.2592(6) 0.0290(5) 0.082(4) Uani 1 1 d . U . C 1
C143 C 1.1981(11) 0.2296(4) 0.0215(4) 0.058(3) Uani 1 1 d . . . . .
H14A H 1.2682 0.2467 0.0234 0.087 Uiso 1 1 calc R U . . .
H14B H 1.1414 0.2515 0.0002 0.087 Uiso 1 1 calc R U . . .
H14C H 1.1562 0.2172 0.0500 0.087 Uiso 1 1 calc R U . . .
C133 C 1.2207(11) -0.0281(4) 0.0192(4) 0.054(3) Uani 1 1 d . . . . .
H13J H 1.2243 -0.0614 0.0394 0.081 Uiso 1 1 calc R U . . .
H13K H 1.1888 -0.0261 -0.0085 0.081 Uiso 1 1 calc R U . . .
H13L H 1.3029 -0.0164 0.0144 0.081 Uiso 1 1 calc R U . . .
C128 C 1.1343(12) 0.2568(4) -0.1027(4) 0.064(3) Uani 1 1 d . . . . .
H12G H 1.1749 0.2282 -0.1065 0.096 Uiso 1 1 calc R U . . .
H12H H 1.0956 0.2479 -0.0736 0.096 Uiso 1 1 calc R U . . .
H12I H 1.0719 0.2710 -0.1247 0.096 Uiso 1 1 calc R U . . .
C129 C 0.9124(11) 0.0357(4) 0.1145(4) 0.055(3) Uani 1 1 d . . . . .
H12J H 0.9046 0.0042 0.1375 0.083 Uiso 1 1 calc R U . . .
H12K H 0.9432 0.0575 0.1268 0.083 Uiso 1 1 calc R U . . .
H12L H 0.8322 0.0484 0.1021 0.083 Uiso 1 1 calc R U . . .
C118 C 1.3635(14) 0.4997(5) -0.1970(5) 0.085(5) Uani 1 1 d . . . . .
H11J H 1.3585 0.5290 -0.2230 0.127 Uiso 1 1 calc R U . . .
H11K H 1.4078 0.5051 -0.1745 0.127 Uiso 1 1 calc R U . . .
H11L H 1.4069 0.4739 -0.2046 0.127 Uiso 1 1 calc R U . . .
C115 C 1.2619(13) 0.4060(5) 0.0054(4) 0.064(3) Uani 1 1 d . . . . .
H115 H 1.2815 0.4096 0.0316 0.077 Uiso 1 1 calc R U . . .
B101 B 1.1800(10) 0.0867(4) -0.0244(4) 0.036(2) Uani 1 1 d . . . . .
H101 H 1.2443 0.0686 -0.0360 0.043 Uiso 1 1 calc R U . . .
B100 B 1.3081(12) 0.4112(5) -0.1104(4) 0.047(3) Uani 1 1 d . . . . .
H100 H 1.3915 0.4234 -0.1181 0.056 Uiso 1 1 calc R U . . .
As10 As 0.8018(2) 0.27657(8) -0.03272(9) 0.0445(8) Uani 0.463(4) 1 d . . P C 1
C107 C 0.762(2) 0.2856(10) 0.0248(9) 0.055(5) Uani 0.463(4) 1 d . U P C 1
C108 C 0.660(3) 0.2554(11) 0.0504(10) 0.070(5) Uani 0.463(4) 1 d . U P C 1
As11 As 0.85226(18) 0.27423(6) 0.00570(6) 0.0357(6) Uani 0.537(4) 1 d . . P C 2
C112 C 0.605(2) 0.2566(9) -0.0139(9) 0.064(5) Uani 0.537(4) 1 d . U P C 2
C111 C 0.7072(19) 0.2896(8) -0.0328(8) 0.051(4) Uani 0.537(4) 1 d . U P C 2
W7 W 0.00607(5) 0.33557(2) 0.43125(2) 0.04583(11) Uani 1 1 d . . . . .
W8 W -0.00020(4) 0.12130(2) 0.55559(2) 0.04153(11) Uani 1 1 d . . . . .
O30 O -0.2780(7) 0.0933(3) 0.5808(3) 0.061(2) Uani 1 1 d . . . . .
O31 O -0.0132(10) 0.1500(4) 0.6405(4) 0.089(3) Uani 1 1 d . . . . .
O32 O -0.2240(10) 0.3972(4) 0.4528(4) 0.101(4) Uani 1 1 d . . . . .
O33 O -0.1836(9) 0.3029(5) 0.3797(4) 0.101(4) Uani 1 1 d . . . . .
N311 N 0.0162(8) 0.0956(4) 0.4994(3) 0.048(2) Uani 1 1 d . . . . .
N304 N 0.2821(8) 0.3253(4) 0.3965(3) 0.051(2) Uani 1 1 d . . . . .
N310 N 0.2734(8) 0.0999(4) 0.5251(3) 0.050(2) Uani 1 1 d . . . . .
N309 N 0.2001(8) 0.1325(3) 0.5372(3) 0.045(2) Uani 1 1 d . . . . .
N312 N 0.1131(8) 0.0646(4) 0.4951(3) 0.049(2) Uani 1 1 d . . . . .
N305 N 0.1457(10) 0.3659(3) 0.4592(3) 0.054(2) Uani 1 1 d . . . . .
N306 N 0.2503(10) 0.3849(4) 0.4349(3) 0.064(3) Uani 1 1 d . . . . .
N307 N 0.0787(7) 0.0428(3) 0.5939(3) 0.0423(19) Uani 1 1 d . . . . .
N303 N 0.1764(7) 0.3005(3) 0.4103(3) 0.0407(18) Uani 1 1 d . . . . .
N308 N 0.1756(7) 0.0239(3) 0.5744(3) 0.044(2) Uani 1 1 d . . . . .
N302 N 0.1786(10) 0.4086(3) 0.3571(3) 0.053(2) Uani 1 1 d . . . . .
N301 N 0.0540(9) 0.4019(3) 0.3691(3) 0.051(2) Uani 1 1 d . . . . .
C313 C -0.0403(11) 0.0173(4) 0.6665(4) 0.054(3) Uani 1 1 d . . . . .
H31D H -0.0375 -0.0108 0.6936 0.081 Uiso 1 1 calc R U . . .
H31E H -0.0261 0.0458 0.6728 0.081 Uiso 1 1 calc R U . . .
H31F H -0.1208 0.0214 0.6538 0.081 Uiso 1 1 calc R U . . .
C315 C 0.1432(10) -0.0303(4) 0.6415(4) 0.048(2) Uani 1 1 d . . . . .
H315 H 0.1490 -0.0583 0.6670 0.058 Uiso 1 1 calc R U . . .
C325 C 0.3880(12) 0.1604(6) 0.5174(4) 0.069(4) Uani 1 1 d . . . . .
H325 H 0.4545 0.1803 0.5115 0.083 Uiso 1 1 calc R U . . .
C326 C 0.2697(11) 0.1696(5) 0.5326(4) 0.056(3) Uani 1 1 d . . . . .
C324 C 0.3879(12) 0.1161(6) 0.5126(4) 0.069(4) Uani 1 1 d . . . . .
C321 C 0.0979(13) 0.0535(5) 0.4589(4) 0.065(4) Uani 1 1 d . . . . .
C356 C 0.1874(15) 0.4448(5) 0.3173(4) 0.066(4) Uani 1 1 d . . . . .
C357 C 0.0711(16) 0.4613(5) 0.3035(4) 0.079(4) Uani 1 1 d . . . . .
H357 H 0.0490 0.4864 0.2771 0.095 Uiso 1 1 calc R U . . .
C320 C -0.0103(13) 0.0791(6) 0.4390(4) 0.077(5) Uani 1 1 d . . . . .
H320 H -0.0438 0.0791 0.4131 0.092 Uiso 1 1 calc R U . . .
C358 C -0.0090(13) 0.4339(5) 0.3361(4) 0.063(3) Uani 1 1 d . . . . .
C319 C -0.0579(11) 0.1045(6) 0.4650(4) 0.066(4) Uani 1 1 d . . . . .
C316 C 0.2164(10) -0.0206(4) 0.6032(4) 0.050(3) Uani 1 1 d . . . . .
C327 C 0.2176(13) 0.2135(5) 0.5425(6) 0.083(5) Uani 1 1 d . . . . .
H32D H 0.2814 0.2360 0.5372 0.124 Uiso 1 1 calc R U . . .
H32E H 0.1488 0.2291 0.5236 0.124 Uiso 1 1 calc R U . . .
H32F H 0.1892 0.2035 0.5731 0.124 Uiso 1 1 calc R U . . .
C318 C -0.1743(12) 0.1376(6) 0.4595(4) 0.082(5) Uani 1 1 d . . . . .
H31G H -0.2152 0.1397 0.4332 0.123 Uiso 1 1 calc R U . . .
H31H H -0.2291 0.1247 0.4849 0.123 Uiso 1 1 calc R U . . .
H31I H -0.1531 0.1695 0.4568 0.123 Uiso 1 1 calc R U . . .
C317 C 0.3175(11) -0.0523(5) 0.5925(5) 0.063(3) Uani 1 1 d . . . . .
H31J H 0.3306 -0.0820 0.6178 0.095 Uiso 1 1 calc R U . . .
H31K H 0.2941 -0.0600 0.5677 0.095 Uiso 1 1 calc R U . . .
H31L H 0.3931 -0.0356 0.5849 0.095 Uiso 1 1 calc R U . . .
C355 C 0.3116(15) 0.4606(6) 0.2948(5) 0.087(5) Uani 1 1 d . . . . .
H35A H 0.3777 0.4414 0.3135 0.130 Uiso 1 1 calc R U . . .
H35B H 0.3183 0.4560 0.2669 0.130 Uiso 1 1 calc R U . . .
H35C H 0.3180 0.4944 0.2898 0.130 Uiso 1 1 calc R U . . .
C360 C 0.046(2) 0.3584(6) 0.5322(4) 0.112(7) Uani 1 1 d . . . . .
H36D H 0.0626 0.3676 0.5568 0.168 Uiso 1 1 calc R U . . .
H36E H -0.0330 0.3737 0.5201 0.168 Uiso 1 1 calc R U . . .
H36F H 0.0430 0.3236 0.5423 0.168 Uiso 1 1 calc R U . . .
C322 C 0.1878(14) 0.0192(6) 0.4450(5) 0.086(5) Uani 1 1 d . . . . .
H32G H 0.1594 0.0165 0.4185 0.130 Uiso 1 1 calc R U . . .
H32H H 0.2691 0.0318 0.4393 0.130 Uiso 1 1 calc R U . . .
H32I H 0.1922 -0.0123 0.4684 0.130 Uiso 1 1 calc R U . . .
C361 C 0.1456(16) 0.3742(6) 0.4976(4) 0.076(4) Uani 1 1 d . . . . .
C323 C 0.4909(13) 0.0889(7) 0.4972(6) 0.109(7) Uani 1 1 d . . . . .
H32J H 0.5637 0.1074 0.4900 0.164 Uiso 1 1 calc R U . . .
H32K H 0.5097 0.0580 0.5203 0.164 Uiso 1 1 calc R U . . .
H32L H 0.4662 0.0839 0.4713 0.164 Uiso 1 1 calc R U . . .
C359 C -0.1498(16) 0.4394(7) 0.3373(6) 0.103(6) Uani 1 1 d . . . . .
H35D H -0.1780 0.4644 0.3103 0.154 Uiso 1 1 calc R U . . .
H35E H -0.1824 0.4091 0.3402 0.154 Uiso 1 1 calc R U . . .
H35F H -0.1785 0.4482 0.3622 0.154 Uiso 1 1 calc R U . . .
C309 C -0.466(2) 0.2797(9) 0.5311(8) 0.137(6) Uani 1 1 d D U . D 1
C362 C 0.2487(19) 0.4003(8) 0.4970(6) 0.108(7) Uani 1 1 d . . . . .
H362 H 0.2698 0.4115 0.5189 0.130 Uiso 1 1 calc R U . . .
C364 C 0.4279(17) 0.4324(8) 0.4380(6) 0.118(8) Uani 1 1 d . . . . .
H36G H 0.4592 0.4449 0.4586 0.177 Uiso 1 1 calc R U . . .
H36H H 0.4904 0.4102 0.4320 0.177 Uiso 1 1 calc R U . . .
H36I H 0.4078 0.4590 0.4109 0.177 Uiso 1 1 calc R U . . .
C306 C -0.1123(10) 0.3157(6) 0.3968(5) 0.069(4) Uani 1 1 d . . . . .
C301 C -0.0549(12) 0.2864(5) 0.4780(5) 0.072(4) Uani 1 1 d . . . . .
C314 C 0.0583(9) 0.0103(4) 0.6346(3) 0.041(2) Uani 1 1 d . . . . .
C303 C -0.0040(11) 0.1384(5) 0.6099(4) 0.057(3) Uani 1 1 d . . . . .
C304 C -0.1772(11) 0.1025(4) 0.5726(4) 0.050(3) Uani 1 1 d . . . . .
C350 C 0.1130(12) 0.2172(5) 0.4237(5) 0.068(4) Uani 1 1 d . . . . .
H35G H 0.1528 0.1876 0.4218 0.101 Uiso 1 1 calc R U . . .
H35H H 0.0829 0.2112 0.4537 0.101 Uiso 1 1 calc R U . . .
H35I H 0.0442 0.2280 0.4040 0.101 Uiso 1 1 calc R U . . .
C302 C -0.0706(11) 0.1813(5) 0.5329(5) 0.074(4) Uani 1 1 d . . . . .
C351 C 0.2042(10) 0.2553(4) 0.4109(4) 0.049(2) Uani 1 1 d . . . . .
C353 C 0.3739(12) 0.2954(5) 0.3891(5) 0.066(3) Uani 1 1 d . . . . .
C352 C 0.3283(12) 0.2510(5) 0.3977(4) 0.064(3) Uani 1 1 d . . . . .
H352 H 0.3718 0.2234 0.3953 0.077 Uiso 1 1 calc R U . . .
C305 C -0.1398(13) 0.3743(4) 0.4449(5) 0.068(4) Uani 1 1 d . . . . .
C363 C 0.3120(17) 0.4059(6) 0.4579(6) 0.088(5) Uani 1 1 d . . . . .
C354 C 0.5016(13) 0.3132(7) 0.3732(6) 0.099(6) Uani 1 1 d . . . . .
H35J H 0.5554 0.2871 0.3697 0.149 Uiso 1 1 calc R U . . .
H35K H 0.4953 0.3399 0.3452 0.149 Uiso 1 1 calc R U . . .
H35L H 0.5354 0.3239 0.3946 0.149 Uiso 1 1 calc R U . . .
B4 B 0.2207(11) 0.0513(5) 0.5280(4) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.2865 0.0313 0.5192 0.061 Uiso 1 1 calc R U . . .
B10 B 0.2815(12) 0.3792(5) 0.3902(5) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.3633 0.3915 0.3787 0.067 Uiso 1 1 calc R U . . .
As13 As -0.1462(2) 0.24474(8) 0.53205(7) 0.0749(8) Uani 0.695(4) 1 d . . P D 1
C311 C -0.303(3) 0.2380(12) 0.4999(10) 0.118(7) Uani 0.695(4) 1 d . U P D 1
C312 C -0.396(3) 0.2836(13) 0.4893(11) 0.137(7) Uani 0.695(4) 1 d . U P D 1
As12 As -0.1940(3) 0.23983(13) 0.49543(10) 0.0366(11) Uani 0.305(4) 1 d . . P D
2
C308 C -0.330(6) 0.301(2) 0.5380(19) 0.111(11) Uani 0.305(4) 1 d . U P D 2
C307 C -0.247(6) 0.254(3) 0.551(2) 0.117(9) Uani 0.305(4) 1 d . U P D 2
W6 W 0.47988(4) 0.16642(2) 0.77013(2) 0.04217(11) Uani 1 1 d . . . . .
O204 O 0.4501(9) 0.1829(4) 0.8609(3) 0.078(3) Uani 1 1 d . . . . .
N211 N 0.2767(7) 0.1668(3) 0.7625(3) 0.0411(19) Uani 1 1 d . . . . .
N212 N 0.2294(7) 0.1300(3) 0.7546(3) 0.0385(17) Uani 1 1 d . . . . .
N209 N 0.4889(7) 0.1474(3) 0.7098(3) 0.0385(17) Uani 1 1 d . . . . .
N210 N 0.4015(7) 0.1191(3) 0.7039(3) 0.0367(17) Uani 1 1 d . . . . .
N208 N 0.3920(7) 0.0612(3) 0.7839(3) 0.0363(17) Uani 1 1 d . . . . .
N207 N 0.4597(7) 0.0843(3) 0.8049(3) 0.0359(17) Uani 1 1 d . . . . .
C258 C 0.4070(9) 0.1203(4) 0.6621(3) 0.045(2) Uani 1 1 d . . . . .
C263 C 0.1028(9) 0.1368(4) 0.7541(3) 0.042(2) Uani 1 1 d . . . . .
C262 C 0.0711(10) 0.1790(4) 0.7613(4) 0.050(3) Uani 1 1 d . . . . .
H262 H -0.0094 0.1928 0.7626 0.060 Uiso 1 1 calc R U . . .
C252 C 0.4678(10) 0.0033(4) 0.8442(3) 0.047(2) Uani 1 1 d . . . . .
H252 H 0.4858 -0.0269 0.8663 0.056 Uiso 1 1 calc R U . . .
C254 C 0.3998(9) 0.0128(4) 0.8068(4) 0.047(2) Uani 1 1 d . . . . .
C257 C 0.5017(11) 0.1489(4) 0.6405(4) 0.054(3) Uani 1 1 d . . . . .
H257 H 0.5278 0.1558 0.6110 0.064 Uiso 1 1 calc R U . . .
C253 C 0.3415(11) -0.0230(4) 0.7920(4) 0.056(3) Uani 1 1 d . . . . .
H25X H 0.3583 -0.0554 0.8131 0.084 Uiso 1 1 calc R U . . .
H25Y H 0.2529 -0.0155 0.7901 0.084 Uiso 1 1 calc R U . . .
H25Z H 0.3761 -0.0209 0.7634 0.084 Uiso 1 1 calc R U . . .
C259 C 0.3263(12) 0.0913(4) 0.6463(4) 0.057(3) Uani 1 1 d . . . . .
H25D H 0.3451 0.0974 0.6154 0.086 Uiso 1 1 calc R U . . .
H25E H 0.3421 0.0572 0.6633 0.086 Uiso 1 1 calc R U . . .
H25F H 0.2401 0.1009 0.6501 0.086 Uiso 1 1 calc R U . . .
C255 C 0.6555(13) 0.1979(5) 0.6643(5) 0.086(5) Uani 1 1 d . . . . .
H25G H 0.6893 0.2073 0.6345 0.128 Uiso 1 1 calc R U . . .
H25H H 0.6243 0.2266 0.6700 0.128 Uiso 1 1 calc R U . . .
H25I H 0.7198 0.1808 0.6848 0.128 Uiso 1 1 calc R U . . .
C201 C 0.4098(16) 0.3312(5) 0.6999(5) 0.088(6) Uani 1 1 d . . . . .
C251 C 0.5038(10) 0.0481(4) 0.8419(3) 0.047(2) Uani 1 1 d . . . . .
C264 C 0.0214(10) 0.1015(4) 0.7481(4) 0.053(3) Uani 1 1 d . . . . .
H26D H -0.0645 0.1132 0.7488 0.079 Uiso 1 1 calc R U . . .
H26E H 0.0416 0.0981 0.7200 0.079 Uiso 1 1 calc R U . . .
H26F H 0.0346 0.0703 0.7716 0.079 Uiso 1 1 calc R U . . .
C261 C 0.1809(9) 0.1975(4) 0.7662(4) 0.049(3) Uani 1 1 d . . . . .
C250 C 0.5847(13) 0.0592(5) 0.8731(4) 0.068(4) Uani 1 1 d . . . . .
H25J H 0.6072 0.0295 0.8973 0.102 Uiso 1 1 calc R U . . .
H25K H 0.6588 0.0732 0.8574 0.102 Uiso 1 1 calc R U . . .
H25L H 0.5394 0.0818 0.8845 0.102 Uiso 1 1 calc R U . . .
C256 C 0.5517(11) 0.1655(4) 0.6700(4) 0.055(3) Uani 1 1 d . . . . .
C206 C 0.4594(10) 0.1755(4) 0.8280(4) 0.052(3) Uani 1 1 d . . . . .
C260 C 0.1996(13) 0.2442(5) 0.7746(6) 0.082(5) Uani 1 1 d . . . . .
H26G H 0.1199 0.2609 0.7761 0.123 Uiso 1 1 calc R U . . .
H26H H 0.2411 0.2360 0.8021 0.123 Uiso 1 1 calc R U . . .
H26I H 0.2496 0.2650 0.7507 0.123 Uiso 1 1 calc R U . . .
C202 C 0.5097(10) 0.2318(4) 0.7455(5) 0.062(3) Uani 1 1 d . . . . .
C205 C 0.6621(13) 0.1554(4) 0.7814(4) 0.061(3) Uani 1 1 d . . . . .
B3 B 0.3151(10) 0.0920(4) 0.7437(4) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.2648 0.0707 0.7354 0.048 Uiso 1 1 calc R U . . .
As15 As 0.57150(19) 0.29665(7) 0.71961(6) 0.0494(6) Uani 0.643(4) 1 d . . P E 1
C280 C 0.572(2) 0.3057(9) 0.7769(7) 0.069(5) Uani 0.619(16) 1 d . U P E 1
As14 As 0.4986(5) 0.29324(15) 0.75897(14) 0.0730(16) Uani 0.357(4) 1 d . . P E
2
O205 O 0.7683(7) 0.1504(4) 0.7887(4) 0.080(3) Uani 1 1 d . . . F 2
W5 W 0.30144(7) 0.37448(2) 0.66195(2) 0.06503(17) Uani 1 1 d . . . . .
O202 O 0.5070(13) 0.3671(7) 0.5916(6) 0.150(7) Uani 1 1 d . . . . .
N201 N 0.1819(10) 0.4335(3) 0.6074(3) 0.053(2) Uani 1 1 d . . . . .
N206 N 0.0441(12) 0.3409(4) 0.6473(3) 0.063(3) Uani 1 1 d . . . . .
N203 N 0.1491(13) 0.3871(4) 0.7053(3) 0.070(3) Uani 1 1 d . . . . .
N202 N 0.0561(12) 0.4307(4) 0.6105(4) 0.070(3) Uani 1 1 d . . . . .
N205 N 0.1681(13) 0.3266(4) 0.6521(3) 0.069(3) Uani 1 1 d . . . . .
N204 N 0.0260(14) 0.3939(4) 0.6929(4) 0.079(4) Uani 1 1 d . . . . .
C227 C 0.0693(18) 0.2689(5) 0.6430(4) 0.085(5) Uani 1 1 d . . . . .
H227 H 0.0535 0.2395 0.6407 0.102 Uiso 1 1 calc R U . . .
C226 C 0.1837(17) 0.2827(4) 0.6484(4) 0.077(5) Uani 1 1 d . . . . .
C221 C 0.2056(17) 0.4733(5) 0.5723(5) 0.078(4) Uani 1 1 d . U . . .
C229 C -0.0171(16) 0.3058(6) 0.6414(5) 0.079(5) Uani 1 1 d . . . . .
C204 C 0.4275(18) 0.3674(8) 0.6166(7) 0.106(7) Uani 1 1 d . . . . .
C220 C 0.3319(15) 0.4880(7) 0.5581(5) 0.094(5) Uani 1 1 d . U . . .
H22A H 0.3285 0.5175 0.5323 0.141 Uiso 1 1 calc R U . . .
H22B H 0.3706 0.4936 0.5817 0.141 Uiso 1 1 calc R U . . .
H22C H 0.3797 0.4626 0.5511 0.141 Uiso 1 1 calc R U . . .
C231 C 0.148(2) 0.3925(5) 0.7453(5) 0.093(6) Uani 1 1 d . . . . .
C222 C 0.0941(16) 0.4966(6) 0.5539(5) 0.087(5) Uani 1 1 d . U . . .
H222 H 0.0848 0.5255 0.5293 0.104 Uiso 1 1 calc R U . . .
C232 C 0.026(2) 0.4046(6) 0.7565(5) 0.107(7) Uani 1 1 d . . . . .
H232 H 0.0003 0.4105 0.7821 0.128 Uiso 1 1 calc R U . . .
C233 C -0.049(2) 0.4062(6) 0.7228(6) 0.098(6) Uani 1 1 d . . . . .
C234 C -0.189(2) 0.4193(7) 0.7154(7) 0.120(8) Uani 1 1 d . . . . .
H23A H -0.2260 0.4269 0.7400 0.181 Uiso 1 1 calc R U . . .
H23B H -0.2002 0.4471 0.6884 0.181 Uiso 1 1 calc R U . . .
H23C H -0.2271 0.3921 0.7132 0.181 Uiso 1 1 calc R U . . .
C228 C -0.1519(17) 0.3108(9) 0.6333(8) 0.151(12) Uani 1 1 d . . . G 1
H22D H -0.1762 0.2817 0.6301 0.226 Uiso 1 1 calc R U . G 1
H22E H -0.1977 0.3156 0.6579 0.226 Uiso 1 1 calc R U . G 1
H22F H -0.1696 0.3383 0.6066 0.226 Uiso 1 1 calc R U . G 1
C224 C -0.139(2) 0.4770(10) 0.5718(8) 0.167(12) Uani 1 1 d . U . . .
H22G H -0.1788 0.4511 0.5950 0.250 Uiso 1 1 calc R U . . .
H22H H -0.1700 0.5078 0.5735 0.250 Uiso 1 1 calc R U . . .
H22I H -0.1581 0.4764 0.5434 0.250 Uiso 1 1 calc R U . . .
C225 C 0.3024(18) 0.2547(6) 0.6516(6) 0.123(9) Uani 1 1 d . . . . .
H22J H 0.2904 0.2245 0.6479 0.184 Uiso 1 1 calc R U . . .
H22K H 0.3591 0.2730 0.6288 0.184 Uiso 1 1 calc R U . . .
H22L H 0.3364 0.2479 0.6802 0.184 Uiso 1 1 calc R U . . .
C223 C 0.0023(17) 0.4702(6) 0.5775(6) 0.093(5) Uani 1 1 d . U . . .
C230 C 0.263(2) 0.3869(6) 0.7701(5) 0.118(8) Uani 1 1 d . . . . .
H23D H 0.2418 0.3921 0.7974 0.177 Uiso 1 1 calc R U . . .
H23E H 0.3010 0.3546 0.7766 0.177 Uiso 1 1 calc R U . . .
H23F H 0.3195 0.4104 0.7525 0.177 Uiso 1 1 calc R U . . .
B5 B -0.0079(19) 0.3908(6) 0.6480(5) 0.073(4) Uani 1 1 d . . . . .
H5 H -0.0986 0.3947 0.6446 0.088 Uiso 1 1 calc R U . . .
C211 C 0.889(2) 0.2748(10) 0.8113(9) 0.154(9) Uani 1 1 d . U . . .
C210 C 0.786(2) 0.2924(8) 0.7896(7) 0.112(5) Uani 1 1 d . U . E 1
C281 C 0.679(2) 0.2720(9) 0.8059(7) 0.068(5) Uani 0.619(16) 1 d . U P E 1
C209 C 0.803(5) 0.279(2) 0.7477(17) 0.110(10) Uani 0.381(16) 1 d . U P E 2
O201 O 0.4675(15) 0.4532(5) 0.6705(5) 0.129(5) Uani 1 1 d . . . . .
C203 C 0.4046(18) 0.4259(6) 0.6675(6) 0.097(6) Uani 1 1 d . . . . .
C208 C 0.666(4) 0.3096(17) 0.7261(13) 0.082(6) Uani 0.381(16) 1 d . U P E 2
C310 C -0.562(3) 0.3185(11) 0.5193(11) 0.212(11) Uani 1 1 d D U . . .


_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
W1 C1 1.835(11) . ?
W1 C3 1.977(13) . ?
W1 C4 1.994(12) . ?
W1 N5 2.208(8) . ?
W1 N3 2.222(8) . ?
W1 N1 2.297(7) . ?
W2 C2 1.784(13) . ?
W2 C5 2.012(13) . ?
W2 C6 2.026(19) . ?
W2 N9 2.214(9) . ?
W2 N11 2.221(12) . ?
W2 N7 2.280(8) . ?
O2 C4 1.155(14) . ?
O3 C5 1.130(15) . ?
O1 C3 1.173(15) . ?
O4 C6 1.13(2) . ?
N3 C22 1.333(13) . ?
N3 N4 1.368(11) . ?
N4 C24 1.352(12) . ?
N4 B1 1.533(13) . ?
N7 C33 1.357(12) . ?
N7 N8 1.376(12) . ?
N2 C19 1.346(12) . ?
N2 N1 1.374(10) . ?
N2 B1 1.549(13) . ?
N5 C12 1.331(13) . ?
N5 N6 1.370(10) . ?
N1 C17 1.343(13) . ?
N9 N10 1.354(14) . ?
N9 C38 1.367(13) . ?
N12 N11 1.386(15) . ?
N12 C29 1.392(16) . ?
N12 B2 1.509(15) . ?
N6 C14 1.350(12) . ?
N6 B1 1.533(13) . ?
N10 C40 1.374(13) . ?
N10 B2 1.531(16) . ?
N8 C35 1.351(14) . ?
N8 B2 1.529(14) . ?
C33 C34 1.388(16) . ?
C33 C32 1.476(15) . ?
N11 C27 1.353(15) . ?
C19 C18 1.370(14) . ?
C19 C20 1.500(14) . ?
C13 C12 1.365(15) . ?
C13 C14 1.365(14) . ?
C12 C11 1.535(14) . ?
C23 C24 1.375(15) . ?
C23 C22 1.388(16) . ?
C17 C18 1.388(15) . ?
C17 C16 1.502(15) . ?
C15 C14 1.511(13) . ?
C22 C21 1.494(15) . ?
C38 C39 1.378(19) . ?
C38 C37 1.47(2) . ?
C24 C25 1.473(14) . ?
C9 C8 1.43(2) . ?
C9 C10 1.51(2) . ?
C39 C40 1.39(2) . ?
C2 As 2.017(13) . ?
C2 As1 2.046(16) . ?
C1 As1 1.962(11) . ?
C1 As 2.008(11) . ?
C27 C28 1.37(2) . ?
C27 C26 1.49(2) . ?
C29 C28 1.38(2) . ?
C29 C31 1.45(2) . ?
C35 C34 1.360(16) . ?
C35 C36 1.510(17) . ?
C40 C41 1.48(2) . ?
As1 C7 2.019(16) . ?
C7 C8 1.54(3) . ?
As C7A 2.01(5) . ?
C8A C7A 1.57(6) . ?
W4 C102 1.818(10) . ?
W4 C105 1.986(11) . ?
W4 C106 1.996(10) . ?
W4 N109 2.205(8) . ?
W4 N111 2.218(7) . ?
W4 N107 2.308(7) . ?
W3 C101 1.758(10) . ?
W3 C103 1.963(12) . ?
W3 C104 1.980(12) . ?
W3 N103 2.202(8) . ?
W3 N105 2.219(8) . ?
W3 N101 2.292(8) . ?
O104 C106 1.151(12) . ?
O102 C104 1.162(14) . ?
O103 C105 1.156(13) . ?
O101 C103 1.175(15) . ?
N111 C142 1.330(11) . ?
N111 N112 1.364(10) . ?
N112 C140 1.337(12) . ?
N112 B101 1.528(12) . ?
N107 C130 1.330(12) . ?
N107 N108 1.369(10) . ?
N108 C132 1.344(12) . ?
N108 B101 1.557(14) . ?
N109 C135 1.366(12) . ?
N109 N110 1.367(10) . ?
N110 C137 1.334(12) . ?
N110 B101 1.532(12) . ?
N105 C127 1.337(13) . ?
N105 N106 1.368(12) . ?
N106 C125 1.352(14) . ?
N106 B100 1.537(15) . ?
N103 C114 1.353(13) . ?
N103 N104 1.381(12) . ?
N104 C116 1.353(14) . ?
N104 B100 1.531(14) . ?
N101 C122 1.334(14) . ?
N101 N102 1.373(12) . ?
N102 C119 1.353(14) . ?
N102 B100 1.533(16) . ?
C102 As11 1.950(10) . ?
C102 As10 2.008(11) . ?
C135 C136 1.387(14) . ?
C135 C134 1.495(14) . ?
C101 As11 2.033(11) . ?
C101 As10 2.067(12) . ?
C132 C131 1.386(15) . ?
C132 C133 1.495(14) . ?
C136 C137 1.364(14) . ?
C142 C141 1.378(14) . ?
C142 C143 1.505(14) . ?
C131 C130 1.392(15) . ?
C137 C138 1.530(14) . ?
C141 C140 1.372(14) . ?
C140 C139 1.494(14) . ?
C130 C129 1.503(14) . ?
C122 C121 1.372(16) . ?
C122 C123 1.498(16) . ?
C113 C114 1.502(17) . ?
C114 C115 1.376(18) . ?
C121 C119 1.376(18) . ?
C126 C125 1.353(19) . ?
C126 C127 1.391(17) . ?
C116 C115 1.368(18) . ?
C116 C117 1.494(18) . ?
C127 C128 1.491(16) . ?
C119 C118 1.501(16) . ?
C125 C124 1.510(18) . ?
C110 C109 1.52(2) . ?
C109 C108 1.40(3) . ?
As10 C107 1.99(2) . ?
C107 C108 1.49(4) . ?
As11 C111 1.97(2) . ?
C112 C111 1.49(3) . ?
W7 C301 1.806(14) . ?
W7 C305 1.987(14) . ?
W7 C306 1.994(13) . ?
W7 N305 2.204(10) . ?
W7 N303 2.221(8) . ?
W7 N301 2.304(9) . ?
W8 C302 1.770(14) . ?
W8 C303 1.997(13) . ?
W8 C304 2.017(12) . ?
W8 N311 2.206(8) . ?
W8 N309 2.221(8) . ?
W8 N307 2.304(9) . ?
O30 C304 1.133(13) . ?
O31 C303 1.157(15) . ?
O32 C305 1.158(16) . ?
O33 C306 1.137(15) . ?
N311 C319 1.341(14) . ?
N311 N312 1.362(14) . ?
N304 C353 1.336(16) . ?
N304 N303 1.367(12) . ?
N304 B10 1.530(17) . ?
N310 N309 1.344(13) . ?
N310 C324 1.345(14) . ?
N310 B4 1.558(15) . ?
N309 C326 1.338(14) . ?
N312 C321 1.350(13) . ?
N312 B4 1.544(16) . ?
N305 C361 1.354(14) . ?
N305 N306 1.370(14) . ?
N306 C363 1.359(16) . ?
N306 B10 1.530(17) . ?
N307 C314 1.332(13) . ?
N307 N308 1.370(11) . ?
N303 C351 1.338(14) . ?
N308 C316 1.354(15) . ?
N308 B4 1.496(15) . ?
N302 C356 1.342(15) . ?
N302 N301 1.383(13) . ?
N302 B10 1.555(17) . ?
N301 C358 1.313(16) . ?
C313 C314 1.492(13) . ?
C315 C316 1.378(15) . ?
C315 C314 1.400(15) . ?
C325 C324 1.37(2) . ?
C325 C326 1.379(17) . ?
C326 C327 1.503(18) . ?
C324 C323 1.481(19) . ?
C321 C320 1.39(2) . ?
C321 C322 1.51(2) . ?
C356 C357 1.34(2) . ?
C356 C355 1.508(18) . ?
C357 C358 1.377(19) . ?
C320 C319 1.37(2) . ?
C358 C359 1.51(2) . ?
C319 C318 1.50(2) . ?
C316 C317 1.485(15) . ?
C360 C361 1.48(2) . ?
C361 C362 1.40(2) . ?
C309 C310 1.426(18) . ?
C309 C312 1.48(4) . ?
C362 C363 1.36(2) . ?
C364 C363 1.51(2) . ?
C301 As13 1.990(13) . ?
C301 As12 2.032(13) . ?
C350 C351 1.482(15) . ?
C302 As13 1.968(13) . ?
C302 As12 2.116(15) . ?
C351 C352 1.386(16) . ?
C353 C352 1.365(19) . ?
C353 C354 1.506(17) . ?
As13 C311 2.10(3) . ?
C311 C312 1.55(4) . ?
As12 C307 2.04(7) . ?
C308 C307 1.52(8) . ?
W6 C202 1.848(11) . ?
W6 C206 1.985(12) . ?
W6 C205 1.993(14) . ?
W6 N211 2.212(7) . ?
W6 N209 2.214(8) . ?
W6 N207 2.291(7) . ?
O204 C206 1.158(14) . ?
N211 C261 1.344(12) . ?
N211 N212 1.347(11) . ?
N212 C263 1.360(12) . ?
N212 B3 1.520(13) . ?
N209 C256 1.363(14) . ?
N209 N210 1.375(11) . ?
N210 C258 1.339(13) . ?
N210 B3 1.547(13) . ?
N208 C254 1.343(13) . ?
N208 N207 1.393(10) . ?
N208 B3 1.527(14) . ?
N207 C251 1.358(13) . ?
C258 C257 1.367(16) . ?
C258 C259 1.498(15) . ?
C263 C262 1.363(15) . ?
C263 C264 1.488(13) . ?
C262 C261 1.384(15) . ?
C252 C254 1.376(15) . ?
C252 C251 1.386(15) . ?
C254 C253 1.503(14) . ?
C257 C256 1.375(17) . ?
C255 C256 1.493(16) . ?
C201 W5 1.806(11) . ?
C201 As15 1.955(13) . ?
C201 As14 2.069(12) . ?
C251 C250 1.508(15) . ?
C261 C260 1.531(15) . ?
C202 As15 1.944(10) . ?
C202 As14 2.006(13) . ?
C205 O205 1.165(15) . ?
As15 C280 1.967(17) . ?
C280 C281 1.56(3) . ?
As14 C208 2.04(4) . ?
W5 C204 2.00(2) . ?
W5 C203 2.020(16) . ?
W5 N203 2.191(12) . ?
W5 N205 2.211(12) . ?
W5 N201 2.331(9) . ?
O202 C204 1.14(2) . ?
N201 C221 1.331(17) . ?
N201 N202 1.359(15) . ?
N206 C229 1.349(17) . ?
N206 N205 1.364(16) . ?
N206 B5 1.539(19) . ?
N203 C231 1.361(15) . ?
N203 N204 1.382(18) . ?
N202 C223 1.370(18) . ?
N202 B5 1.526(19) . ?
N205 C226 1.340(15) . ?
N204 C233 1.354(19) . ?
N204 B5 1.555(19) . ?
C227 C229 1.36(2) . ?
C227 C226 1.37(2) . ?
C226 C225 1.45(2) . ?
C221 C222 1.38(2) . ?
C221 C220 1.46(2) . ?
C229 C228 1.47(2) . ?
C231 C232 1.39(3) . ?
C231 C230 1.47(2) . ?
C222 C223 1.33(2) . ?
C232 C233 1.38(3) . ?
C233 C234 1.52(3) . ?
C224 C223 1.53(2) . ?
C211 C210 1.31(3) . ?
C210 C281 1.34(3) . ?
C209 C208 1.70(7) . ?
O201 C203 1.129(18) . ?

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
C1 W1 C3 84.6(6) . . ?
C1 W1 C4 84.0(5) . . ?
C3 W1 C4 86.6(5) . . ?
C1 W1 N5 102.0(5) . . ?
C3 W1 N5 173.2(4) . . ?
C4 W1 N5 96.0(4) . . ?
C1 W1 N3 104.4(4) . . ?
C3 W1 N3 95.0(4) . . ?
C4 W1 N3 171.6(4) . . ?
N5 W1 N3 81.6(3) . . ?
C1 W1 N1 172.7(4) . . ?
C3 W1 N1 91.6(4) . . ?
C4 W1 N1 89.5(3) . . ?
N5 W1 N1 82.1(3) . . ?
N3 W1 N1 82.2(3) . . ?
C2 W2 C5 86.1(6) . . ?
C2 W2 C6 82.7(7) . . ?
C5 W2 C6 86.8(6) . . ?
C2 W2 N9 102.6(5) . . ?
C5 W2 N9 171.3(4) . . ?
C6 W2 N9 95.6(5) . . ?
C2 W2 N11 103.7(7) . . ?
C5 W2 N11 94.5(5) . . ?
C6 W2 N11 173.5(5) . . ?
N9 W2 N11 82.3(4) . . ?
C2 W2 N7 174.3(7) . . ?
C5 W2 N7 91.0(4) . . ?
C6 W2 N7 92.2(4) . . ?
N9 W2 N7 80.5(3) . . ?
N11 W2 N7 81.5(3) . . ?
C22 N3 N4 108.0(8) . . ?
C22 N3 W1 131.3(7) . . ?
N4 N3 W1 119.7(6) . . ?
C24 N4 N3 109.3(8) . . ?
C24 N4 B1 130.4(8) . . ?
N3 N4 B1 120.1(7) . . ?
C33 N7 N8 106.9(8) . . ?
C33 N7 W2 134.3(8) . . ?
N8 N7 W2 118.7(6) . . ?
C19 N2 N1 110.0(8) . . ?
C19 N2 B1 130.3(8) . . ?
N1 N2 B1 119.7(7) . . ?
C12 N5 N6 105.8(8) . . ?
C12 N5 W1 133.1(7) . . ?
N6 N5 W1 120.8(6) . . ?
C17 N1 N2 106.3(8) . . ?
C17 N1 W1 134.4(7) . . ?
N2 N1 W1 118.1(5) . . ?
N10 N9 C38 108.6(10) . . ?
N10 N9 W2 121.3(6) . . ?
C38 N9 W2 129.9(9) . . ?
N11 N12 C29 109.6(11) . . ?
N11 N12 B2 120.1(10) . . ?
C29 N12 B2 130.2(13) . . ?
C14 N6 N5 109.5(8) . . ?
C14 N6 B1 130.5(8) . . ?
N5 N6 B1 119.6(8) . . ?
N9 N10 C40 109.0(10) . . ?
N9 N10 B2 120.6(9) . . ?
C40 N10 B2 130.4(12) . . ?
C35 N8 N7 108.5(8) . . ?
C35 N8 B2 130.1(10) . . ?
N7 N8 B2 121.4(9) . . ?
N7 C33 C34 109.1(10) . . ?
N7 C33 C32 122.3(10) . . ?
C34 C33 C32 128.5(10) . . ?
C27 N11 N12 107.1(13) . . ?
C27 N11 W2 131.8(12) . . ?
N12 N11 W2 121.0(7) . . ?
N2 C19 C18 107.6(9) . . ?
N2 C19 C20 122.9(9) . . ?
C18 C19 C20 129.5(10) . . ?
C12 C13 C14 106.3(9) . . ?
N5 C12 C13 110.8(9) . . ?
N5 C12 C11 121.8(10) . . ?
C13 C12 C11 127.3(10) . . ?
C24 C23 C22 107.4(9) . . ?
N1 C17 C18 109.4(9) . . ?
N1 C17 C16 122.7(9) . . ?
C18 C17 C16 127.9(10) . . ?
N3 C22 C23 108.3(10) . . ?
N3 C22 C21 122.7(10) . . ?
C23 C22 C21 129.0(10) . . ?
N9 C38 C39 107.5(13) . . ?
N9 C38 C37 124.6(12) . . ?
C39 C38 C37 128.0(11) . . ?
O1 C3 W1 177.8(12) . . ?
N4 C24 C23 107.0(9) . . ?
N4 C24 C25 123.5(9) . . ?
C23 C24 C25 129.5(10) . . ?
O2 C4 W1 178.1(10) . . ?
C8 C9 C10 111.7(15) . . ?
C38 C39 C40 108.1(10) . . ?
W2 C2 As 158.9(10) . . ?
W2 C2 As1 156.2(11) . . ?
W1 C1 As1 167.3(8) . . ?
W1 C1 As 143.7(9) . . ?
O3 C5 W2 176.9(13) . . ?
O4 C6 W2 173.7(14) . . ?
N11 C27 C28 108.7(15) . . ?
N11 C27 C26 122.1(18) . . ?
C28 C27 C26 129.2(14) . . ?
C28 C29 N12 105.0(15) . . ?
C28 C29 C31 133.0(14) . . ?
N12 C29 C31 121.9(14) . . ?
N8 C35 C34 109.2(10) . . ?
N8 C35 C36 122.0(11) . . ?
C34 C35 C36 128.8(11) . . ?
C35 C34 C33 106.3(9) . . ?
N6 C14 C13 107.6(9) . . ?
N6 C14 C15 122.4(9) . . ?
C13 C14 C15 130.0(10) . . ?
C19 C18 C17 106.7(9) . . ?
N10 C40 C39 106.7(13) . . ?
N10 C40 C41 121.6(14) . . ?
C39 C40 C41 131.7(12) . . ?
C27 C28 C29 109.6(12) . . ?
N12 B2 N8 110.0(10) . . ?
N12 B2 N10 107.3(10) . . ?
N8 B2 N10 109.4(9) . . ?
N6 B1 N4 109.4(8) . . ?
N6 B1 N2 108.5(8) . . ?
N4 B1 N2 109.3(8) . . ?
C1 As1 C7 93.5(6) . . ?
C1 As1 C2 91.3(5) . . ?
C7 As1 C2 97.2(7) . . ?
C8 C7 As1 109.8(12) . . ?
C9 C8 C7 112.6(15) . . ?
C7A As C1 89.0(15) . . ?
C7A As C2 83.8(14) . . ?
C1 As C2 90.9(5) . . ?
C8A C7A As 110(3) . . ?
C102 W4 C105 81.9(5) . . ?
C102 W4 C106 85.4(4) . . ?
C105 W4 C106 84.7(4) . . ?
C102 W4 N109 103.7(5) . . ?
C105 W4 N109 174.4(3) . . ?
C106 W4 N109 96.2(3) . . ?
C102 W4 N111 103.1(3) . . ?
C105 W4 N111 96.0(3) . . ?
C106 W4 N111 171.5(3) . . ?
N109 W4 N111 82.2(3) . . ?
C102 W4 N107 173.0(4) . . ?
C105 W4 N107 92.1(3) . . ?
C106 W4 N107 90.4(3) . . ?
N109 W4 N107 82.3(3) . . ?
N111 W4 N107 81.1(3) . . ?
C101 W3 C103 83.3(7) . . ?
C101 W3 C104 80.7(5) . . ?
C103 W3 C104 84.2(5) . . ?
C101 W3 N103 106.0(6) . . ?
C103 W3 N103 170.7(5) . . ?
C104 W3 N103 96.0(4) . . ?
C101 W3 N105 102.3(4) . . ?
C103 W3 N105 98.0(4) . . ?
C104 W3 N105 176.4(4) . . ?
N103 W3 N105 81.4(3) . . ?
C101 W3 N101 170.8(5) . . ?
C103 W3 N101 89.2(5) . . ?
C104 W3 N101 93.3(4) . . ?
N103 W3 N101 81.5(3) . . ?
N105 W3 N101 84.0(3) . . ?
C142 N111 N112 106.9(7) . . ?
C142 N111 W4 132.3(6) . . ?
N112 N111 W4 120.7(5) . . ?
C140 N112 N111 109.8(8) . . ?
C140 N112 B101 130.0(8) . . ?
N111 N112 B101 120.0(7) . . ?
C130 N107 N108 107.1(7) . . ?
C130 N107 W4 134.8(7) . . ?
N108 N107 W4 117.9(6) . . ?
C132 N108 N107 109.2(8) . . ?
C132 N108 B101 130.1(8) . . ?
N107 N108 B101 120.0(7) . . ?
C135 N109 N110 106.0(7) . . ?
C135 N109 W4 131.8(6) . . ?
N110 N109 W4 121.4(5) . . ?
C137 N110 N109 110.0(8) . . ?
C137 N110 B101 130.9(8) . . ?
N109 N110 B101 119.0(7) . . ?
C127 N105 N106 107.7(8) . . ?
C127 N105 W3 131.5(8) . . ?
N106 N105 W3 120.5(6) . . ?
C125 N106 N105 109.3(10) . . ?
C125 N106 B100 130.8(10) . . ?
N105 N106 B100 119.9(8) . . ?
C114 N103 N104 106.5(9) . . ?
C114 N103 W3 132.8(8) . . ?
N104 N103 W3 120.5(6) . . ?
C116 N104 N103 109.6(9) . . ?
C116 N104 B100 130.6(10) . . ?
N103 N104 B100 119.7(8) . . ?
C122 N101 N102 105.6(9) . . ?
C122 N101 W3 135.9(8) . . ?
N102 N101 W3 117.5(6) . . ?
C119 N102 N101 110.2(9) . . ?
C119 N102 B100 129.1(10) . . ?
N101 N102 B100 120.5(8) . . ?
W4 C102 As11 155.4(8) . . ?
W4 C102 As10 163.2(8) . . ?
N109 C135 C136 108.8(9) . . ?
N109 C135 C134 121.3(9) . . ?
C136 C135 C134 129.9(10) . . ?
W3 C101 As11 160.0(7) . . ?
W3 C101 As10 145.5(9) . . ?
N108 C132 C131 108.6(9) . . ?
N108 C132 C133 122.5(10) . . ?
C131 C132 C133 128.8(9) . . ?
C137 C136 C135 106.4(9) . . ?
N111 C142 C141 109.3(8) . . ?
N111 C142 C143 123.4(9) . . ?
C141 C142 C143 127.2(9) . . ?
C132 C131 C130 104.8(9) . . ?
N110 C137 C136 108.7(9) . . ?
N110 C137 C138 122.0(9) . . ?
C136 C137 C138 129.3(9) . . ?
C140 C141 C142 106.6(8) . . ?
N112 C140 C141 107.3(9) . . ?
N112 C140 C139 123.2(9) . . ?
C141 C140 C139 129.5(9) . . ?
N107 C130 C131 110.4(9) . . ?
N107 C130 C129 122.8(9) . . ?
C131 C130 C129 126.8(9) . . ?
N101 C122 C121 110.8(11) . . ?
N101 C122 C123 122.6(10) . . ?
C121 C122 C123 126.5(11) . . ?
O104 C106 W4 176.9(9) . . ?
N103 C114 C115 108.9(11) . . ?
N103 C114 C113 120.6(11) . . ?
C115 C114 C113 130.5(11) . . ?
C122 C121 C119 106.4(10) . . ?
C125 C126 C127 108.0(10) . . ?
N104 C116 C115 107.2(12) . . ?
N104 C116 C117 123.3(11) . . ?
C115 C116 C117 129.5(12) . . ?
N105 C127 C126 107.8(10) . . ?
N105 C127 C128 124.0(10) . . ?
C126 C127 C128 128.2(10) . . ?
O103 C105 W4 177.1(10) . . ?
N102 C119 C121 106.9(10) . . ?
N102 C119 C118 121.9(12) . . ?
C121 C119 C118 131.2(12) . . ?
N106 C125 C126 107.2(12) . . ?
N106 C125 C124 121.8(12) . . ?
C126 C125 C124 130.9(12) . . ?
O101 C103 W3 175.7(11) . . ?
O102 C104 W3 174.5(9) . . ?
C108 C109 C110 114(2) . . ?
C116 C115 C114 107.8(11) . . ?
N112 B101 N110 108.5(8) . . ?
N112 B101 N108 109.5(7) . . ?
N110 B101 N108 110.0(8) . . ?
N104 B100 N102 110.2(9) . . ?
N104 B100 N106 108.7(9) . . ?
N102 B100 N106 109.1(9) . . ?
C107 As10 C102 92.2(9) . . ?
C107 As10 C101 93.3(8) . . ?
C102 As10 C101 93.5(5) . . ?
C108 C107 As10 112.0(19) . . ?
C109 C108 C107 118(3) . . ?
C102 As11 C111 93.8(7) . . ?
C102 As11 C101 96.3(4) . . ?
C111 As11 C101 90.2(8) . . ?
C112 C111 As11 113.7(17) . . ?
C301 W7 C305 83.4(5) . . ?
C301 W7 C306 83.8(7) . . ?
C305 W7 C306 85.7(6) . . ?
C301 W7 N305 105.1(6) . . ?
C305 W7 N305 95.6(5) . . ?
C306 W7 N305 171.0(5) . . ?
C301 W7 N303 103.3(5) . . ?
C305 W7 N303 173.2(4) . . ?
C306 W7 N303 95.8(4) . . ?
N305 W7 N303 81.9(3) . . ?
C301 W7 N301 171.7(5) . . ?
C305 W7 N301 89.9(4) . . ?
C306 W7 N301 90.7(5) . . ?
N305 W7 N301 80.4(3) . . ?
N303 W7 N301 83.5(3) . . ?
C302 W8 C303 81.4(6) . . ?
C302 W8 C304 84.1(4) . . ?
C303 W8 C304 86.7(5) . . ?
C302 W8 N311 104.4(6) . . ?
C303 W8 N311 174.1(4) . . ?
C304 W8 N311 94.8(4) . . ?
C302 W8 N309 102.4(4) . . ?
C303 W8 N309 97.1(4) . . ?
C304 W8 N309 172.8(4) . . ?
N311 W8 N309 80.8(3) . . ?
C302 W8 N307 172.4(5) . . ?
C303 W8 N307 92.0(4) . . ?
C304 W8 N307 91.8(4) . . ?
N311 W8 N307 82.2(3) . . ?
N309 W8 N307 82.1(3) . . ?
C319 N311 N312 107.0(10) . . ?
C319 N311 W8 131.2(9) . . ?
N312 N311 W8 121.8(6) . . ?
C353 N304 N303 109.2(10) . . ?
C353 N304 B10 129.9(10) . . ?
N303 N304 B10 120.9(9) . . ?
N309 N310 C324 110.4(10) . . ?
N309 N310 B4 119.7(8) . . ?
C324 N310 B4 129.9(10) . . ?
C326 N309 N310 106.8(9) . . ?
C326 N309 W8 131.9(8) . . ?
N310 N309 W8 121.2(6) . . ?
C321 N312 N311 109.6(11) . . ?
C321 N312 B4 131.5(11) . . ?
N311 N312 B4 118.8(8) . . ?
C361 N305 N306 107.3(11) . . ?
C361 N305 W7 131.4(10) . . ?
N306 N305 W7 121.0(7) . . ?
C363 N306 N305 108.6(11) . . ?
C363 N306 B10 131.0(12) . . ?
N305 N306 B10 120.4(9) . . ?
C314 N307 N308 107.7(8) . . ?
C314 N307 W8 134.1(7) . . ?
N308 N307 W8 118.0(6) . . ?
C351 N303 N304 107.1(9) . . ?
C351 N303 W7 132.3(7) . . ?
N304 N303 W7 120.5(7) . . ?
C316 N308 N307 109.5(8) . . ?
C316 N308 B4 129.4(9) . . ?
N307 N308 B4 121.0(9) . . ?
C356 N302 N301 109.2(11) . . ?
C356 N302 B10 130.5(11) . . ?
N301 N302 B10 120.0(9) . . ?
C358 N301 N302 105.7(10) . . ?
C358 N301 W7 135.5(9) . . ?
N302 N301 W7 118.0(7) . . ?
C316 C315 C314 106.6(10) . . ?
C324 C325 C326 106.2(10) . . ?
N309 C326 C325 109.4(11) . . ?
N309 C326 C327 121.9(11) . . ?
C325 C326 C327 128.7(11) . . ?
N310 C324 C325 107.1(11) . . ?
N310 C324 C323 124.1(13) . . ?
C325 C324 C323 128.9(12) . . ?
N312 C321 C320 107.3(12) . . ?
N312 C321 C322 123.2(13) . . ?
C320 C321 C322 129.5(11) . . ?
C357 C356 N302 107.9(12) . . ?
C357 C356 C355 130.1(13) . . ?
N302 C356 C355 122.1(14) . . ?
C356 C357 C358 106.7(12) . . ?
C319 C320 C321 106.2(11) . . ?
N301 C358 C357 110.5(13) . . ?
N301 C358 C359 122.0(13) . . ?
C357 C358 C359 127.4(14) . . ?
N311 C319 C320 109.9(13) . . ?
N311 C319 C318 121.0(12) . . ?
C320 C319 C318 129.2(12) . . ?
N308 C316 C315 107.3(9) . . ?
N308 C316 C317 124.0(11) . . ?
C315 C316 C317 128.6(12) . . ?
N305 C361 C362 109.0(13) . . ?
N305 C361 C360 122.2(14) . . ?
C362 C361 C360 128.8(13) . . ?
C310 C309 C312 106(3) . . ?
C363 C362 C361 106.0(12) . . ?
O33 C306 W7 175.6(13) . . ?
W7 C301 As13 166.7(8) . . ?
W7 C301 As12 141.5(9) . . ?
N307 C314 C315 108.8(9) . . ?
N307 C314 C313 124.2(9) . . ?
C315 C314 C313 126.9(10) . . ?
O31 C303 W8 175.7(12) . . ?
O30 C304 W8 177.6(11) . . ?
W8 C302 As13 157.7(10) . . ?
W8 C302 As12 159.2(8) . . ?
N303 C351 C352 109.1(10) . . ?
N303 C351 C350 123.5(10) . . ?
C352 C351 C350 127.4(11) . . ?
N304 C353 C352 108.5(11) . . ?
N304 C353 C354 120.7(13) . . ?
C352 C353 C354 130.8(14) . . ?
C353 C352 C351 106.2(12) . . ?
O32 C305 W7 179.3(13) . . ?
N306 C363 C362 109.1(15) . . ?
N306 C363 C364 120.5(15) . . ?
C362 C363 C364 130.3(15) . . ?
N308 B4 N312 111.1(8) . . ?
N308 B4 N310 110.2(8) . . ?
N312 B4 N310 107.4(11) . . ?
N304 B10 N306 109.1(10) . . ?
N304 B10 N302 109.1(9) . . ?
N306 B10 N302 108.4(11) . . ?
C302 As13 C301 97.2(5) . . ?
C302 As13 C311 91.6(10) . . ?
C301 As13 C311 97.0(9) . . ?
C312 C311 As13 112(3) . . ?
C309 C312 C311 107(3) . . ?
C301 As12 C307 94(2) . . ?
C301 As12 C302 91.4(5) . . ?
C307 As12 C302 90(2) . . ?
C308 C307 As12 109(4) . . ?
C202 W6 C206 86.5(6) . . ?
C202 W6 C205 85.4(5) . . ?
C206 W6 C205 86.5(5) . . ?
C202 W6 N211 103.1(4) . . ?
C206 W6 N211 93.7(4) . . ?
C205 W6 N211 171.5(4) . . ?
C202 W6 N209 100.7(5) . . ?
C206 W6 N209 172.3(4) . . ?
C205 W6 N209 96.6(4) . . ?
N211 W6 N209 82.2(3) . . ?
C202 W6 N207 174.3(4) . . ?
C206 W6 N207 90.6(4) . . ?
C205 W6 N207 89.5(4) . . ?
N211 W6 N207 82.0(3) . . ?
N209 W6 N207 82.4(3) . . ?
C261 N211 N212 107.9(8) . . ?
C261 N211 W6 131.8(7) . . ?
N212 N211 W6 120.3(6) . . ?
N211 N212 C263 109.4(8) . . ?
N211 N212 B3 120.7(8) . . ?
C263 N212 B3 129.6(8) . . ?
C256 N209 N210 105.6(9) . . ?
C256 N209 W6 132.9(8) . . ?
N210 N209 W6 120.2(6) . . ?
C258 N210 N209 110.8(8) . . ?
C258 N210 B3 130.3(9) . . ?
N209 N210 B3 118.9(8) . . ?
C254 N208 N207 109.7(8) . . ?
C254 N208 B3 130.7(9) . . ?
N207 N208 B3 119.3(8) . . ?
C251 N207 N208 105.1(8) . . ?
C251 N207 W6 136.7(7) . . ?
N208 N207 W6 118.0(6) . . ?
N210 C258 C257 106.9(10) . . ?
N210 C258 C259 122.9(10) . . ?
C257 C258 C259 130.0(10) . . ?
N212 C263 C262 107.3(9) . . ?
N212 C263 C264 123.0(9) . . ?
C262 C263 C264 129.7(10) . . ?
C263 C262 C261 107.2(9) . . ?
C254 C252 C251 105.7(9) . . ?
N208 C254 C252 108.8(9) . . ?
N208 C254 C253 123.1(10) . . ?
C252 C254 C253 128.1(10) . . ?
C258 C257 C256 107.9(10) . . ?
W5 C201 As15 156.3(12) . . ?
W5 C201 As14 158.4(10) . . ?
N207 C251 C252 110.6(9) . . ?
N207 C251 C250 120.7(10) . . ?
C252 C251 C250 128.6(10) . . ?
N211 C261 C262 108.3(10) . . ?
N211 C261 C260 122.5(10) . . ?
C262 C261 C260 129.2(10) . . ?
N209 C256 C257 108.7(10) . . ?
N209 C256 C255 120.3(12) . . ?
C257 C256 C255 131.0(12) . . ?
O204 C206 W6 176.8(10) . . ?
W6 C202 As15 170.0(7) . . ?
W6 C202 As14 142.5(8) . . ?
O205 C205 W6 177.4(10) . . ?
N212 B3 N208 110.5(8) . . ?
N212 B3 N210 107.8(8) . . ?
N208 B3 N210 110.6(8) . . ?
C202 As15 C201 96.1(6) . . ?
C202 As15 C280 94.0(8) . . ?
C201 As15 C280 97.6(8) . . ?
C281 C280 As15 109.8(14) . . ?
C202 As14 C208 88.5(12) . . ?
C202 As14 C201 90.7(5) . . ?
C208 As14 C201 89.1(13) . . ?
C201 W5 C204 82.6(9) . . ?
C201 W5 C203 85.3(7) . . ?
C204 W5 C203 87.6(8) . . ?
C201 W5 N203 104.1(7) . . ?
C204 W5 N203 173.3(7) . . ?
C203 W5 N203 93.8(7) . . ?
C201 W5 N205 102.4(6) . . ?
C204 W5 N205 95.7(6) . . ?
C203 W5 N205 172.0(6) . . ?
N203 W5 N205 82.1(4) . . ?
C201 W5 N201 173.3(7) . . ?
C204 W5 N201 91.5(7) . . ?
C203 W5 N201 91.2(5) . . ?
N203 W5 N201 81.9(4) . . ?
N205 W5 N201 81.4(4) . . ?
C221 N201 N202 106.8(12) . . ?
C221 N201 W5 135.3(11) . . ?
N202 N201 W5 117.8(7) . . ?
C229 N206 N205 109.5(12) . . ?
C229 N206 B5 128.9(15) . . ?
N205 N206 B5 121.6(12) . . ?
C231 N203 N204 106.0(14) . . ?
C231 N203 W5 132.2(13) . . ?
N204 N203 W5 121.7(8) . . ?
N201 N202 C223 109.0(12) . . ?
N201 N202 B5 122.4(12) . . ?
C223 N202 B5 128.4(15) . . ?
C226 N205 N206 107.0(12) . . ?
C226 N205 W5 132.1(12) . . ?
N206 N205 W5 120.8(7) . . ?
C233 N204 N203 110.8(14) . . ?
C233 N204 B5 128.9(17) . . ?
N203 N204 B5 120.1(12) . . ?
C229 C227 C226 108.1(13) . . ?
N205 C226 C227 108.4(15) . . ?
N205 C226 C225 124.5(16) . . ?
C227 C226 C225 127.0(14) . . ?
N201 C221 C222 109.1(14) . . ?
N201 C221 C220 122.6(16) . . ?
C222 C221 C220 128.3(15) . . ?
N206 C229 C227 106.8(15) . . ?
N206 C229 C228 123.1(17) . . ?
C227 C229 C228 130.0(16) . . ?
O202 C204 W5 172.3(18) . . ?
N203 C231 C232 108.9(17) . . ?
N203 C231 C230 122.5(18) . . ?
C232 C231 C230 128.6(14) . . ?
C223 C222 C221 107.7(14) . . ?
C233 C232 C231 107.7(14) . . ?
N204 C233 C232 106.4(19) . . ?
N204 C233 C234 121.6(18) . . ?
C232 C233 C234 132.0(16) . . ?
C222 C223 N202 107.4(15) . . ?
C222 C223 C224 131.1(17) . . ?
N202 C223 C224 121.5(16) . . ?
N202 B5 N206 108.6(12) . . ?
N202 B5 N204 108.2(13) . . ?
N206 B5 N204 108.2(13) . . ?
C211 C210 C281 120(2) . . ?
C210 C281 C280 107(2) . . ?
O201 C203 W5 176.5(19) . . ?
C209 C208 As14 122(3) . . ?

_refine_diff_density_max         2.288
_refine_diff_density_min         -2.619
_refine_diff_density_rms         0.141



#===END
