# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_16173z
_database_code_depnum_ccdc_archive 'CCDC 1824309'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            16173z
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H53 B Cr2 O6 P3, C36 H30 N P2'
_chemical_formula_sum            'C69 H83 B Cr2 N O6 P5'
_chemical_formula_weight         1292.02

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'
B B 0.0013 0.0007 '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'
Cr Cr 0.3209 0.6236 '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                   12.031(4)
_cell_length_b                   14.432(4)
_cell_length_c                   19.966(6)
_cell_angle_alpha                100.819(4)
_cell_angle_beta                 99.989(4)
_cell_angle_gamma                95.851(4)
_cell_volume                     3321.0(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.44

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   0.6740
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.498
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012/1)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester Univerity'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39142
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.451
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15053
_reflns_number_gt                10790
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0488P)²+1.5395P] 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         15053
_refine_ls_number_parameters     769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Cr1 Cr 0.28050(3) 0.28213(3) 0.75869(2) 0.01977(9) Uani 1 1 d . . . . .
C1 C 0.3487(2) 0.29393(17) 0.84899(13) 0.0256(5) Uani 1 1 d . . . . .
O1 O 0.38622(17) 0.28698(14) 0.90617(9) 0.0381(5) Uani 1 1 d . . . . .
C2 C 0.3328(2) 0.16688(18) 0.74961(13) 0.0273(6) Uani 1 1 d . . . . .
O2 O 0.36601(18) 0.09375(13) 0.75004(11) 0.0421(5) Uani 1 1 d . . . . .
C3 C 0.1548(2) 0.23141(17) 0.78602(13) 0.0261(5) Uani 1 1 d . . . . .
O3 O 0.07920(16) 0.19826(14) 0.80763(11) 0.0413(5) Uani 1 1 d . . . . .
B1 B 0.2651(2) 0.43651(19) 0.62981(14) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.3944(2) 0.40443(17) 0.64096(12) 0.0214(5) Uani 1 1 d . . . . .
H4A H 0.4499 0.4606 0.6423 0.026 Uiso 1 1 calc R U . . .
H4B H 0.3984 0.3557 0.5996 0.026 Uiso 1 1 calc R U . . .
P1 P 0.44028(5) 0.35644(4) 0.71921(3) 0.02048(13) Uani 1 1 d . . . . .
C5 C 0.5310(2) 0.46461(18) 0.77783(13) 0.0278(6) Uani 1 1 d . . . . .
H5A H 0.4813 0.5161 0.7771 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6371(2) 0.5032(2) 0.75331(15) 0.0390(7) Uani 1 1 d . . . . .
H6A H 0.6663 0.5677 0.7803 0.058 Uiso 1 1 calc R U . . .
H6B H 0.6170 0.5049 0.7039 0.058 Uiso 1 1 calc R U . . .
H6C H 0.6959 0.4617 0.7601 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5619(2) 0.4601(2) 0.85460(14) 0.0360(7) Uani 1 1 d . . . . .
H7A H 0.5945 0.5237 0.8821 0.054 Uiso 1 1 calc R U . . .
H7B H 0.6179 0.4159 0.8605 0.054 Uiso 1 1 calc R U . . .
H7C H 0.4932 0.4377 0.8704 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5409(2) 0.27012(19) 0.69604(13) 0.0276(6) Uani 1 1 d . . . . .
H8A H 0.4913 0.2083 0.6737 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6136(2) 0.2898(2) 0.64323(16) 0.0398(7) Uani 1 1 d . . . . .
H9A H 0.6548 0.2358 0.6314 0.060 Uiso 1 1 calc R U . . .
H9B H 0.6683 0.3476 0.6633 0.060 Uiso 1 1 calc R U . . .
H9C H 0.5642 0.2988 0.6011 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6153(2) 0.2508(2) 0.76081(15) 0.0386(7) Uani 1 1 d . . . . .
H10A H 0.6484 0.1922 0.7483 0.058 Uiso 1 1 calc R U . . .
H10B H 0.5686 0.2436 0.7956 0.058 Uiso 1 1 calc R U . . .
H10C H 0.6766 0.3042 0.7800 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1599(2) 0.34562(16) 0.60219(12) 0.0232(5) Uani 1 1 d . . . . .
H11A H 0.1463 0.3281 0.5508 0.028 Uiso 1 1 calc R U . . .
H11B H 0.0894 0.3665 0.6154 0.028 Uiso 1 1 calc R U . . .
P2 P 0.18786(5) 0.24084(4) 0.63689(3) 0.02306(14) Uani 1 1 d . . . . .
C12 C 0.2702(2) 0.17847(18) 0.57455(13) 0.0311(6) Uani 1 1 d . . . . .
H12A H 0.3521 0.2035 0.5950 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2506(3) 0.1985(2) 0.50117(15) 0.0447(8) Uani 1 1 d . . . . .
H13A H 0.3001 0.1643 0.4742 0.067 Uiso 1 1 calc R U . . .
H13B H 0.2684 0.2671 0.5039 0.067 Uiso 1 1 calc R U . . .
H13C H 0.1707 0.1771 0.4784 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2609(3) 0.0707(2) 0.56956(16) 0.0454(8) Uani 1 1 d . . . . .
H14A H 0.3214 0.0459 0.5473 0.068 Uiso 1 1 calc R U . . .
H14B H 0.1864 0.0401 0.5418 0.068 Uiso 1 1 calc R U . . .
H14C H 0.2690 0.0573 0.6163 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0450(2) 0.1671(2) 0.61835(16) 0.0386(7) Uani 1 1 d . . . . .
H15A H -0.0003 0.2060 0.6474 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0218(3) 0.1526(3) 0.5457(2) 0.0651(11) Uani 1 1 d . . . . .
H16A H -0.1009 0.1269 0.5442 0.098 Uiso 1 1 calc R U . . .
H16B H 0.0117 0.1078 0.5143 0.098 Uiso 1 1 calc R U . . .
H16C H -0.0197 0.2138 0.5309 0.098 Uiso 1 1 calc R U . . .
C17 C 0.0443(3) 0.0734(2) 0.64491(18) 0.0499(8) Uani 1 1 d . . . . .
H17A H -0.0303 0.0561 0.6561 0.075 Uiso 1 1 calc R U . . .
H17B H 0.1037 0.0819 0.6867 0.075 Uiso 1 1 calc R U . . .
H17C H 0.0588 0.0226 0.6088 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2453(2) 0.50218(16) 0.70203(12) 0.0211(5) Uani 1 1 d . . . . .
H18A H 0.1826 0.5394 0.6904 0.025 Uiso 1 1 calc R U . . .
H18B H 0.3152 0.5480 0.7228 0.025 Uiso 1 1 calc R U . . .
P3 P 0.21079(5) 0.43596(4) 0.76762(3) 0.02041(13) Uani 1 1 d . . . . .
C19 C 0.0511(2) 0.42368(18) 0.75677(13) 0.0277(6) Uani 1 1 d . . . . .
H19A H 0.0222 0.3605 0.7248 0.033 Uiso 1 1 calc R U . . .
C20 C -0.0102(2) 0.4962(2) 0.72246(15) 0.0351(6) Uani 1 1 d . . . . .
H20A H -0.0925 0.4816 0.7193 0.053 Uiso 1 1 calc R U . . .
H20B H 0.0059 0.4927 0.6757 0.053 Uiso 1 1 calc R U . . .
H20C H 0.0169 0.5605 0.7505 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0109(2) 0.4167(2) 0.82476(16) 0.0391(7) Uani 1 1 d . . . . .
H21A H -0.0696 0.3893 0.8143 0.059 Uiso 1 1 calc R U . . .
H21B H 0.0205 0.4805 0.8544 0.059 Uiso 1 1 calc R U . . .
H21C H 0.0563 0.3759 0.8490 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2688(2) 0.52913(17) 0.84814(12) 0.0249(5) Uani 1 1 d . . . . .
H22A H 0.3513 0.5444 0.8469 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2226(2) 0.62472(18) 0.85004(14) 0.0317(6) Uani 1 1 d . . . . .
H23A H 0.2685 0.6726 0.8891 0.048 Uiso 1 1 calc R U . . .
H23B H 0.1432 0.6172 0.8559 0.048 Uiso 1 1 calc R U . . .
H23C H 0.2266 0.6454 0.8064 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2692(3) 0.4988(2) 0.91754(14) 0.0385(7) Uani 1 1 d . . . . .
H24A H 0.3292 0.5400 0.9534 0.058 Uiso 1 1 calc R U . . .
H24B H 0.2836 0.4325 0.9129 0.058 Uiso 1 1 calc R U . . .
H24C H 0.1951 0.5046 0.9307 0.058 Uiso 1 1 calc R U . . .
Cr2 Cr 0.31096(3) 0.64881(3) 0.55837(2) 0.02662(11) Uani 1 1 d . . . . .
C25 C 0.4619(3) 0.6675(3) 0.5902(3) 0.0838(15) Uani 1 1 d . . . . .
O4 O 0.5582(3) 0.6787(3) 0.6130(3) 0.183(3) Uani 1 1 d . . . . .
C26 C 0.3041(3) 0.7110(2) 0.64530(16) 0.0435(7) Uani 1 1 d . . . . .
O5 O 0.3026(2) 0.75295(19) 0.70113(12) 0.0729(8) Uani 1 1 d . . . . .
C27 C 0.3220(3) 0.7653(2) 0.53505(16) 0.0571(10) Uani 1 1 d . . . . .
O6 O 0.3297(3) 0.83886(18) 0.51990(14) 0.1019(12) Uani 1 1 d . . . . .
C28 C 0.2514(2) 0.49661(16) 0.56743(12) 0.0217(5) Uani 1 1 d . . . . .
C29 C 0.1574(2) 0.54760(17) 0.55513(13) 0.0253(5) Uani 1 1 d . . . . .
H29A H 0.1068 0.5516 0.5868 0.030 Uiso 1 1 calc R U . . .
C30 C 0.1357(2) 0.59223(19) 0.49861(13) 0.0299(6) Uani 1 1 d . . . . .
H30A H 0.0701 0.6234 0.4917 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2111(2) 0.59073(19) 0.45220(13) 0.0311(6) Uani 1 1 d . . . . .
H31A H 0.1981 0.6223 0.4144 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3053(2) 0.54239(18) 0.46214(13) 0.0302(6) Uani 1 1 d . . . . .
H32A H 0.3563 0.5399 0.4307 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3245(2) 0.49704(17) 0.51920(12) 0.0258(5) Uani 1 1 d . . . . .
H33A H 0.3898 0.4653 0.5254 0.031 Uiso 1 1 calc R U . . .
N1 N 0.86984(17) 0.94793(14) 0.83805(11) 0.0248(4) Uani 1 1 d . . . . .
P4 P 0.74142(5) 0.96638(4) 0.82826(3) 0.02255(14) Uani 1 1 d . . . . .
P5 P 0.94359(5) 0.86337(4) 0.83727(3) 0.02047(13) Uani 1 1 d . . . . .
C34 C 0.6839(2) 0.97278(18) 0.74052(13) 0.0279(6) Uani 1 1 d . . . . .
C35 C 0.7574(3) 0.9893(2) 0.69687(14) 0.0391(7) Uani 1 1 d . . . . .
H35A H 0.8370 0.9900 0.7117 0.047 Uiso 1 1 calc R U . . .
C36 C 0.7151(3) 1.0048(3) 0.63141(16) 0.0528(9) Uani 1 1 d . . . . .
H36A H 0.7660 1.0166 0.6015 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6012(3) 1.0033(3) 0.60961(16) 0.0549(9) Uani 1 1 d . . . . .
H37A H 0.5730 1.0143 0.5647 0.066 Uiso 1 1 calc R U . . .
C38 C 0.5271(3) 0.9860(3) 0.65214(16) 0.0528(9) Uani 1 1 d . . . . .
H38A H 0.4476 0.9844 0.6365 0.063 Uiso 1 1 calc R U . . .
C39 C 0.5677(2) 0.9708(2) 0.71758(15) 0.0396(7) Uani 1 1 d . . . . .
H39A H 0.5161 0.9591 0.7470 0.047 Uiso 1 1 calc R U . . .
C40 C 0.6479(2) 0.88151(18) 0.85477(14) 0.0289(6) Uani 1 1 d . . . . .
C41 C 0.6505(2) 0.8879(2) 0.92526(15) 0.0374(7) Uani 1 1 d . . . . .
H41A H 0.6929 0.9419 0.9578 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5923(3) 0.8168(2) 0.94868(18) 0.0474(8) Uani 1 1 d . . . . .
H42A H 0.5962 0.8211 0.9971 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5292(3) 0.7402(2) 0.9019(2) 0.0520(9) Uani 1 1 d . . . . .
H43A H 0.4892 0.6913 0.9180 0.062 Uiso 1 1 calc R U . . .
C44 C 0.5231(3) 0.7335(2) 0.8319(2) 0.0517(9) Uani 1 1 d . . . . .
H44A H 0.4780 0.6805 0.7997 0.062 Uiso 1 1 calc R U . . .
C45 C 0.5828(2) 0.8038(2) 0.80793(17) 0.0407(7) Uani 1 1 d . . . . .
H45A H 0.5790 0.7987 0.7594 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7391(2) 1.08195(18) 0.87990(12) 0.0254(5) Uani 1 1 d . . . . .
C47 C 0.8378(3) 1.1459(2) 0.90215(16) 0.0428(7) Uani 1 1 d . . . . .
H47A H 0.9081 1.1266 0.8936 0.051 Uiso 1 1 calc R U . . .
C48 C 0.8353(3) 1.2378(2) 0.93670(19) 0.0580(10) Uani 1 1 d . . . . .
H48A H 0.9037 1.2814 0.9518 0.070 Uiso 1 1 calc R U . . .
C49 C 0.7345(3) 1.2661(2) 0.94924(15) 0.0482(8) Uani 1 1 d . . . . .
H49A H 0.7332 1.3294 0.9728 0.058 Uiso 1 1 calc R U . . .
C50 C 0.6359(3) 1.2040(2) 0.92813(15) 0.0449(8) Uani 1 1 d . . . . .
H50A H 0.5663 1.2238 0.9376 0.054 Uiso 1 1 calc R U . . .
C51 C 0.6371(2) 1.1114(2) 0.89266(14) 0.0358(6) Uani 1 1 d . . . . .
H51A H 0.5682 1.0684 0.8772 0.043 Uiso 1 1 calc R U . . .
C52 C 0.9094(2) 0.78615(17) 0.89400(13) 0.0237(5) Uani 1 1 d . . . . .
C53 C 0.9011(2) 0.8288(2) 0.96129(14) 0.0330(6) Uani 1 1 d . . . . .
H53A H 0.9157 0.8961 0.9761 0.040 Uiso 1 1 calc R U . . .
C54 C 0.8718(3) 0.7733(2) 1.00644(16) 0.0450(8) Uani 1 1 d . . . . .
H54A H 0.8652 0.8025 1.0521 0.054 Uiso 1 1 calc R U . . .
C55 C 0.8519(3) 0.6750(2) 0.98510(17) 0.0468(8) Uani 1 1 d . . . . .
H55A H 0.8311 0.6369 1.0161 0.056 Uiso 1 1 calc R U . . .
C56 C 0.8621(3) 0.6325(2) 0.91957(17) 0.0442(8) Uani 1 1 d . . . . .
H56A H 0.8493 0.5651 0.9056 0.053 Uiso 1 1 calc R U . . .
C57 C 0.8910(2) 0.68735(18) 0.87350(15) 0.0321(6) Uani 1 1 d . . . . .
H57A H 0.8981 0.6576 0.8281 0.039 Uiso 1 1 calc R U . . .
C58 C 0.9339(2) 0.79103(17) 0.75200(12) 0.0245(5) Uani 1 1 d . . . . .
C59 C 0.8302(2) 0.73800(19) 0.71701(14) 0.0341(6) Uani 1 1 d . . . . .
H59A H 0.7657 0.7395 0.7385 0.041 Uiso 1 1 calc R U . . .
C60 C 0.8206(3) 0.6833(2) 0.65127(15) 0.0420(7) Uani 1 1 d . . . . .
H60A H 0.7497 0.6465 0.6279 0.050 Uiso 1 1 calc R U . . .
C61 C 0.9127(3) 0.6818(2) 0.61948(15) 0.0428(7) Uani 1 1 d . . . . .
H61A H 0.9058 0.6435 0.5744 0.051 Uiso 1 1 calc R U . . .
C62 C 1.0141(3) 0.7352(2) 0.65243(15) 0.0463(8) Uani 1 1 d . . . . .
H62A H 1.0770 0.7355 0.6295 0.056 Uiso 1 1 calc R U . . .
C63 C 1.0262(2) 0.7892(2) 0.71923(15) 0.0372(7) Uani 1 1 d . . . . .
H63A H 1.0978 0.8249 0.7424 0.045 Uiso 1 1 calc R U . . .
C64 C 1.0904(2) 0.91370(17) 0.86765(12) 0.0211(5) Uani 1 1 d . . . . .
C65 C 1.1674(2) 0.86105(18) 0.89817(14) 0.0298(6) Uani 1 1 d . . . . .
H65A H 1.1412 0.8015 0.9077 0.036 Uiso 1 1 calc R U . . .
C66 C 1.2824(2) 0.8957(2) 0.91457(15) 0.0362(7) Uani 1 1 d . . . . .
H66A H 1.3355 0.8595 0.9349 0.043 Uiso 1 1 calc R U . . .
C67 C 1.3199(2) 0.9824(2) 0.90138(15) 0.0392(7) Uani 1 1 d . . . . .
H67A H 1.3990 1.0057 0.9122 0.047 Uiso 1 1 calc R U . . .
C68 C 1.2432(2) 1.0360(2) 0.87253(15) 0.0377(7) Uani 1 1 d . . . . .
H68A H 1.2696 1.0966 0.8647 0.045 Uiso 1 1 calc R U . . .
C69 C 1.1284(2) 1.00169(18) 0.85509(13) 0.0293(6) Uani 1 1 d . . . . .
H69A H 1.0757 1.0380 0.8346 0.035 Uiso 1 1 calc R 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
Cr1 C1 1.815(3) . ?
Cr1 C3 1.825(3) . ?
Cr1 C2 1.826(3) . ?
Cr1 P1 2.4269(9) . ?
Cr1 P2 2.4274(10) . ?
Cr1 P3 2.4386(10) . ?
C1 O1 1.179(3) . ?
C2 O2 1.167(3) . ?
C3 O3 1.169(3) . ?
B1 C18 1.639(4) . ?
B1 C28 1.641(3) . ?
B1 C4 1.658(4) . ?
B1 C11 1.666(4) . ?
C4 P1 1.847(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
P1 C8 1.876(3) . ?
P1 C5 1.876(3) . ?
C5 C7 1.529(4) . ?
C5 C6 1.535(4) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.528(4) . ?
C8 C9 1.529(3) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 P2 1.816(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
P2 C15 1.866(3) . ?
P2 C12 1.879(3) . ?
C12 C13 1.529(4) . ?
C12 C14 1.530(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.498(4) . ?
C15 C17 1.542(4) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 P3 1.838(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
P3 C22 1.868(3) . ?
P3 C19 1.882(3) . ?
C19 C21 1.534(4) . ?
C19 C20 1.535(3) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.529(3) . ?
C22 C23 1.535(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cr2 C25 1.792(4) . ?
Cr2 C26 1.818(3) . ?
Cr2 C27 1.824(3) . ?
Cr2 C32 2.209(3) . ?
Cr2 C31 2.210(3) . ?
Cr2 C33 2.216(3) . ?
Cr2 C29 2.219(2) . ?
Cr2 C30 2.224(3) . ?
Cr2 C28 2.290(2) . ?
C25 O4 1.152(4) . ?
C26 O5 1.168(4) . ?
C27 O6 1.157(4) . ?
C28 C33 1.413(3) . ?
C28 C29 1.422(3) . ?
C29 C30 1.401(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.403(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.395(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.414(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
N1 P5 1.580(2) . ?
N1 P4 1.580(2) . ?
P4 C34 1.792(3) . ?
P4 C40 1.793(3) . ?
P4 C46 1.794(3) . ?
P5 C64 1.793(2) . ?
P5 C52 1.799(2) . ?
P5 C58 1.801(3) . ?
C34 C35 1.379(4) . ?
C34 C39 1.389(4) . ?
C35 C36 1.386(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.360(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.369(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.379(4) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.385(4) . ?
C40 C41 1.388(4) . ?
C41 C42 1.383(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.366(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.389(4) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.378(4) . ?
C46 C51 1.387(3) . ?
C47 C48 1.381(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.367(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.363(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.393(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.391(3) . ?
C52 C53 1.394(4) . ?
C53 C54 1.379(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.387(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.368(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.386(4) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C63 1.383(4) . ?
C58 C59 1.390(3) . ?
C59 C60 1.378(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.369(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.362(4) . ?
C61 H61A 0.9500 . ?
C62 C63 1.388(4) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C69 1.388(3) . ?
C64 C65 1.389(3) . ?
C65 C66 1.383(4) . ?
C65 H65A 0.9500 . ?
C66 C67 1.374(4) . ?
C66 H66A 0.9500 . ?
C67 C68 1.382(4) . ?
C67 H67A 0.9500 . ?
C68 C69 1.380(4) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?

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 Cr1 C3 84.27(11) . . ?
C1 Cr1 C2 82.51(11) . . ?
C3 Cr1 C2 90.08(11) . . ?
C1 Cr1 P1 97.97(8) . . ?
C3 Cr1 P1 176.36(8) . . ?
C2 Cr1 P1 93.06(8) . . ?
C1 Cr1 P2 171.42(8) . . ?
C3 Cr1 P2 92.40(8) . . ?
C2 Cr1 P2 89.60(8) . . ?
P1 Cr1 P2 85.77(3) . . ?
C1 Cr1 P3 98.84(8) . . ?
C3 Cr1 P3 90.73(8) . . ?
C2 Cr1 P3 178.49(8) . . ?
P1 Cr1 P3 86.09(3) . . ?
P2 Cr1 P3 89.09(2) . . ?
O1 C1 Cr1 169.6(2) . . ?
O2 C2 Cr1 173.9(2) . . ?
O3 C3 Cr1 175.3(2) . . ?
C18 B1 C28 110.03(19) . . ?
C18 B1 C4 110.34(19) . . ?
C28 B1 C4 108.90(19) . . ?
C18 B1 C11 109.2(2) . . ?
C28 B1 C11 103.95(19) . . ?
C4 B1 C11 114.2(2) . . ?
B1 C4 P1 116.91(16) . . ?
B1 C4 H4A 108.1 . . ?
P1 C4 H4A 108.1 . . ?
B1 C4 H4B 108.1 . . ?
P1 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C4 P1 C8 106.54(11) . . ?
C4 P1 C5 100.41(11) . . ?
C8 P1 C5 105.97(12) . . ?
C4 P1 Cr1 112.28(8) . . ?
C8 P1 Cr1 111.89(9) . . ?
C5 P1 Cr1 118.57(8) . . ?
C7 C5 C6 109.9(2) . . ?
C7 C5 P1 115.74(18) . . ?
C6 C5 P1 116.37(19) . . ?
C7 C5 H5A 104.4 . . ?
C6 C5 H5A 104.4 . . ?
P1 C5 H5A 104.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 110.5(2) . . ?
C10 C8 P1 111.69(18) . . ?
C9 C8 P1 117.79(18) . . ?
C10 C8 H8A 105.2 . . ?
C9 C8 H8A 105.2 . . ?
P1 C8 H8A 105.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B1 C11 P2 113.87(16) . . ?
B1 C11 H11A 108.8 . . ?
P2 C11 H11A 108.8 . . ?
B1 C11 H11B 108.8 . . ?
P2 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 P2 C15 103.79(12) . . ?
C11 P2 C12 102.41(12) . . ?
C15 P2 C12 105.78(14) . . ?
C11 P2 Cr1 111.95(8) . . ?
C15 P2 Cr1 114.81(10) . . ?
C12 P2 Cr1 116.63(9) . . ?
C13 C12 C14 109.1(2) . . ?
C13 C12 P2 116.88(19) . . ?
C14 C12 P2 114.1(2) . . ?
C13 C12 H12A 105.2 . . ?
C14 C12 H12A 105.2 . . ?
P2 C12 H12A 105.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 112.1(3) . . ?
C16 C15 P2 116.1(2) . . ?
C17 C15 P2 114.4(2) . . ?
C16 C15 H15A 104.2 . . ?
C17 C15 H15A 104.2 . . ?
P2 C15 H15A 104.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B1 C18 P3 115.19(16) . . ?
B1 C18 H18A 108.5 . . ?
P3 C18 H18A 108.5 . . ?
B1 C18 H18B 108.5 . . ?
P3 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 P3 C22 99.57(11) . . ?
C18 P3 C19 105.31(11) . . ?
C22 P3 C19 106.22(12) . . ?
C18 P3 Cr1 114.22(8) . . ?
C22 P3 Cr1 118.03(8) . . ?
C19 P3 Cr1 112.05(8) . . ?
C21 C19 C20 109.8(2) . . ?
C21 C19 P3 112.36(19) . . ?
C20 C19 P3 117.49(18) . . ?
C21 C19 H19A 105.4 . . ?
C20 C19 H19A 105.4 . . ?
P3 C19 H19A 105.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.9(2) . . ?
C24 C22 P3 116.79(18) . . ?
C23 C22 P3 115.41(17) . . ?
C24 C22 H22A 104.4 . . ?
C23 C22 H22A 104.4 . . ?
P3 C22 H22A 104.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 Cr2 C26 84.76(18) . . ?
C25 Cr2 C27 89.3(2) . . ?
C26 Cr2 C27 86.96(15) . . ?
C25 Cr2 C32 98.42(15) . . ?
C26 Cr2 C32 166.03(12) . . ?
C27 Cr2 C32 106.61(12) . . ?
C25 Cr2 C31 130.27(17) . . ?
C26 Cr2 C31 144.41(13) . . ?
C27 Cr2 C31 87.40(12) . . ?
C32 Cr2 C31 36.80(10) . . ?
C25 Cr2 C33 88.00(14) . . ?
C26 Cr2 C33 129.93(12) . . ?
C27 Cr2 C33 142.49(13) . . ?
C32 Cr2 C33 37.27(9) . . ?
C31 Cr2 C33 66.59(10) . . ?
C25 Cr2 C29 140.51(17) . . ?
C26 Cr2 C29 91.02(12) . . ?
C27 Cr2 C29 129.76(14) . . ?
C32 Cr2 C29 77.84(10) . . ?
C31 Cr2 C29 66.43(9) . . ?
C33 Cr2 C29 65.10(9) . . ?
C25 Cr2 C30 164.10(15) . . ?
C26 Cr2 C30 109.63(12) . . ?
C27 Cr2 C30 97.97(14) . . ?
C32 Cr2 C30 65.99(10) . . ?
C31 Cr2 C30 36.90(10) . . ?
C33 Cr2 C30 77.61(10) . . ?
C29 Cr2 C30 36.75(9) . . ?
C25 Cr2 C28 105.23(16) . . ?
C26 Cr2 C28 98.96(12) . . ?
C27 Cr2 C28 164.70(13) . . ?
C32 Cr2 C28 67.07(9) . . ?
C31 Cr2 C28 79.56(9) . . ?
C33 Cr2 C28 36.49(9) . . ?
C29 Cr2 C28 36.73(8) . . ?
C30 Cr2 C28 66.76(9) . . ?
O4 C25 Cr2 177.3(6) . . ?
O5 C26 Cr2 177.9(3) . . ?
O6 C27 Cr2 179.4(4) . . ?
C33 C28 C29 114.6(2) . . ?
C33 C28 B1 124.2(2) . . ?
C29 C28 B1 121.0(2) . . ?
C33 C28 Cr2 68.90(14) . . ?
C29 C28 Cr2 68.92(13) . . ?
B1 C28 Cr2 135.45(16) . . ?
C30 C29 C28 123.3(2) . . ?
C30 C29 Cr2 71.83(15) . . ?
C28 C29 Cr2 74.34(14) . . ?
C30 C29 H29A 118.4 . . ?
C28 C29 H29A 118.4 . . ?
Cr2 C29 H29A 127.8 . . ?
C29 C30 C31 119.8(2) . . ?
C29 C30 Cr2 71.42(14) . . ?
C31 C30 Cr2 71.00(15) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
Cr2 C30 H30A 130.0 . . ?
C32 C31 C30 119.2(2) . . ?
C32 C31 Cr2 71.56(15) . . ?
C30 C31 Cr2 72.10(15) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
Cr2 C31 H31A 128.1 . . ?
C31 C32 C33 119.8(2) . . ?
C31 C32 Cr2 71.63(15) . . ?
C33 C32 Cr2 71.62(15) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
Cr2 C32 H32A 128.9 . . ?
C28 C33 C32 123.2(2) . . ?
C28 C33 Cr2 74.61(14) . . ?
C32 C33 Cr2 71.11(15) . . ?
C28 C33 H33A 118.4 . . ?
C32 C33 H33A 118.4 . . ?
Cr2 C33 H33A 128.3 . . ?
P5 N1 P4 140.57(14) . . ?
N1 P4 C34 112.17(12) . . ?
N1 P4 C40 114.59(11) . . ?
C34 P4 C40 108.66(13) . . ?
N1 P4 C46 107.12(12) . . ?
C34 P4 C46 105.68(11) . . ?
C40 P4 C46 108.16(12) . . ?
N1 P5 C64 108.05(11) . . ?
N1 P5 C52 112.96(11) . . ?
C64 P5 C52 107.10(11) . . ?
N1 P5 C58 113.76(11) . . ?
C64 P5 C58 106.46(11) . . ?
C52 P5 C58 108.12(12) . . ?
C35 C34 C39 119.1(2) . . ?
C35 C34 P4 119.1(2) . . ?
C39 C34 P4 121.4(2) . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C38 C39 C34 120.1(3) . . ?
C38 C39 H39A 120.0 . . ?
C34 C39 H39A 120.0 . . ?
C45 C40 C41 118.8(3) . . ?
C45 C40 P4 122.1(2) . . ?
C41 C40 P4 118.7(2) . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C40 C45 C44 120.0(3) . . ?
C40 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C47 C46 C51 119.0(2) . . ?
C47 C46 P4 120.0(2) . . ?
C51 C46 P4 120.8(2) . . ?
C46 C47 C48 120.5(3) . . ?
C46 C47 H47A 119.7 . . ?
C48 C47 H47A 119.7 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C49 C50 C51 120.0(3) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C46 C51 C50 120.0(3) . . ?
C46 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C57 C52 C53 119.5(2) . . ?
C57 C52 P5 123.0(2) . . ?
C53 C52 P5 117.50(19) . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C53 C54 C55 119.9(3) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56 C55 C54 120.3(3) . . ?
C56 C55 H55A 119.8 . . ?
C54 C55 H55A 119.8 . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C56 C57 C52 119.7(3) . . ?
C56 C57 H57A 120.1 . . ?
C52 C57 H57A 120.1 . . ?
C63 C58 C59 118.9(2) . . ?
C63 C58 P5 121.7(2) . . ?
C59 C58 P5 119.36(19) . . ?
C60 C59 C58 120.3(3) . . ?
C60 C59 H59A 119.9 . . ?
C58 C59 H59A 119.9 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60A 119.9 . . ?
C59 C60 H60A 119.9 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62A 119.7 . . ?
C63 C62 H62A 119.7 . . ?
C58 C63 C62 119.9(3) . . ?
C58 C63 H63A 120.1 . . ?
C62 C63 H63A 120.1 . . ?
C69 C64 C65 120.1(2) . . ?
C69 C64 P5 119.72(18) . . ?
C65 C64 P5 119.90(19) . . ?
C66 C65 C64 119.7(2) . . ?
C66 C65 H65A 120.1 . . ?
C64 C65 H65A 120.1 . . ?
C67 C66 C65 119.9(3) . . ?
C67 C66 H66A 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C66 C67 C68 120.5(3) . . ?
C66 C67 H67A 119.8 . . ?
C68 C67 H67A 119.8 . . ?
C69 C68 C67 120.1(3) . . ?
C69 C68 H68A 119.9 . . ?
C67 C68 H68A 119.9 . . ?
C68 C69 C64 119.6(2) . . ?
C68 C69 H69A 120.2 . . ?
C64 C69 H69A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Cr1 C1 O1 50.6(12) . . . . ?
C2 Cr1 C1 O1 -40.3(12) . . . . ?
P1 Cr1 C1 O1 -132.3(12) . . . . ?
P3 Cr1 C1 O1 140.4(12) . . . . ?
C18 B1 C4 P1 47.6(2) . . . . ?
C28 B1 C4 P1 168.47(16) . . . . ?
C11 B1 C4 P1 -75.9(2) . . . . ?
B1 C4 P1 C8 149.97(18) . . . . ?
B1 C4 P1 C5 -99.77(19) . . . . ?
B1 C4 P1 Cr1 27.16(19) . . . . ?
C4 P1 C5 C7 165.8(2) . . . . ?
C8 P1 C5 C7 -83.5(2) . . . . ?
Cr1 P1 C5 C7 43.2(2) . . . . ?
C4 P1 C5 C6 -62.8(2) . . . . ?
C8 P1 C5 C6 47.9(2) . . . . ?
Cr1 P1 C5 C6 174.54(17) . . . . ?
C4 P1 C8 C10 160.74(19) . . . . ?
C5 P1 C8 C10 54.4(2) . . . . ?
Cr1 P1 C8 C10 -76.2(2) . . . . ?
C4 P1 C8 C9 31.3(2) . . . . ?
C5 P1 C8 C9 -75.1(2) . . . . ?
Cr1 P1 C8 C9 154.33(19) . . . . ?
C18 B1 C11 P2 -89.0(2) . . . . ?
C28 B1 C11 P2 153.55(16) . . . . ?
C4 B1 C11 P2 35.0(3) . . . . ?
B1 C11 P2 C15 164.62(18) . . . . ?
B1 C11 P2 C12 -85.46(19) . . . . ?
B1 C11 P2 Cr1 40.23(19) . . . . ?
C11 P2 C12 C13 -25.2(2) . . . . ?
C15 P2 C12 C13 83.2(2) . . . . ?
Cr1 P2 C12 C13 -147.82(19) . . . . ?
C11 P2 C12 C14 -154.2(2) . . . . ?
C15 P2 C12 C14 -45.7(2) . . . . ?
Cr1 P2 C12 C14 83.3(2) . . . . ?
C11 P2 C15 C16 48.7(3) . . . . ?
C12 P2 C15 C16 -58.7(3) . . . . ?
Cr1 P2 C15 C16 171.2(2) . . . . ?
C11 P2 C15 C17 -178.4(2) . . . . ?
C12 P2 C15 C17 74.2(3) . . . . ?
Cr1 P2 C15 C17 -55.8(3) . . . . ?
C28 B1 C18 P3 160.69(16) . . . . ?
C4 B1 C18 P3 -79.1(2) . . . . ?
C11 B1 C18 P3 47.2(2) . . . . ?
B1 C18 P3 C22 152.21(18) . . . . ?
B1 C18 P3 C19 -97.92(18) . . . . ?
B1 C18 P3 Cr1 25.45(19) . . . . ?
C18 P3 C19 C21 -151.70(18) . . . . ?
C22 P3 C19 C21 -46.7(2) . . . . ?
Cr1 P3 C19 C21 83.56(19) . . . . ?
C18 P3 C19 C20 -22.9(2) . . . . ?
C22 P3 C19 C20 82.2(2) . . . . ?
Cr1 P3 C19 C20 -147.59(18) . . . . ?
C18 P3 C22 C24 -173.4(2) . . . . ?
C19 P3 C22 C24 77.5(2) . . . . ?
Cr1 P3 C22 C24 -49.3(2) . . . . ?
C18 P3 C22 C23 55.1(2) . . . . ?
C19 P3 C22 C23 -54.1(2) . . . . ?
Cr1 P3 C22 C23 179.22(15) . . . . ?
C18 B1 C28 C33 137.3(2) . . . . ?
C4 B1 C28 C33 16.2(3) . . . . ?
C11 B1 C28 C33 -105.9(3) . . . . ?
C18 B1 C28 C29 -47.5(3) . . . . ?
C4 B1 C28 C29 -168.5(2) . . . . ?
C11 B1 C28 C29 69.4(3) . . . . ?
C18 B1 C28 Cr2 43.3(3) . . . . ?
C4 B1 C28 Cr2 -77.8(3) . . . . ?
C11 B1 C28 Cr2 160.11(18) . . . . ?
C33 C28 C29 C30 2.1(4) . . . . ?
B1 C28 C29 C30 -173.6(2) . . . . ?
Cr2 C28 C29 C30 55.1(2) . . . . ?
C33 C28 C29 Cr2 -53.05(19) . . . . ?
B1 C28 C29 Cr2 131.3(2) . . . . ?
C28 C29 C30 C31 -2.3(4) . . . . ?
Cr2 C29 C30 C31 53.9(2) . . . . ?
C28 C29 C30 Cr2 -56.3(2) . . . . ?
C29 C30 C31 C32 1.7(4) . . . . ?
Cr2 C30 C31 C32 55.8(2) . . . . ?
C29 C30 C31 Cr2 -54.1(2) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
Cr2 C31 C32 C33 55.1(2) . . . . ?
C30 C31 C32 Cr2 -56.1(2) . . . . ?
C29 C28 C33 C32 -1.4(4) . . . . ?
B1 C28 C33 C32 174.1(2) . . . . ?
Cr2 C28 C33 C32 -54.4(2) . . . . ?
C29 C28 C33 Cr2 53.06(19) . . . . ?
B1 C28 C33 Cr2 -131.4(2) . . . . ?
C31 C32 C33 C28 0.9(4) . . . . ?
Cr2 C32 C33 C28 56.0(2) . . . . ?
C31 C32 C33 Cr2 -55.1(2) . . . . ?
P5 N1 P4 C34 -93.5(2) . . . . ?
P5 N1 P4 C40 31.0(3) . . . . ?
P5 N1 P4 C46 150.9(2) . . . . ?
P4 N1 P5 C64 -171.3(2) . . . . ?
P4 N1 P5 C52 -53.0(3) . . . . ?
P4 N1 P5 C58 70.8(2) . . . . ?
N1 P4 C34 C35 -18.5(3) . . . . ?
C40 P4 C34 C35 -146.2(2) . . . . ?
C46 P4 C34 C35 97.9(2) . . . . ?
N1 P4 C34 C39 167.9(2) . . . . ?
C40 P4 C34 C39 40.2(3) . . . . ?
C46 P4 C34 C39 -75.7(2) . . . . ?
C39 C34 C35 C36 0.8(4) . . . . ?
P4 C34 C35 C36 -173.0(2) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C37 C38 C39 C34 -0.2(5) . . . . ?
C35 C34 C39 C38 -0.5(4) . . . . ?
P4 C34 C39 C38 173.1(2) . . . . ?
N1 P4 C40 C45 -96.3(2) . . . . ?
C34 P4 C40 C45 30.1(3) . . . . ?
C46 P4 C40 C45 144.3(2) . . . . ?
N1 P4 C40 C41 76.3(2) . . . . ?
C34 P4 C40 C41 -157.3(2) . . . . ?
C46 P4 C40 C41 -43.0(2) . . . . ?
C45 C40 C41 C42 2.0(4) . . . . ?
P4 C40 C41 C42 -170.8(2) . . . . ?
C40 C41 C42 C43 -1.6(5) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C41 C40 C45 C44 -1.0(4) . . . . ?
P4 C40 C45 C44 171.6(2) . . . . ?
C43 C44 C45 C40 -0.5(5) . . . . ?
N1 P4 C46 C47 18.1(3) . . . . ?
C34 P4 C46 C47 -101.7(2) . . . . ?
C40 P4 C46 C47 142.1(2) . . . . ?
N1 P4 C46 C51 -167.8(2) . . . . ?
C34 P4 C46 C51 72.4(2) . . . . ?
C40 P4 C46 C51 -43.8(2) . . . . ?
C51 C46 C47 C48 0.1(4) . . . . ?
P4 C46 C47 C48 174.3(3) . . . . ?
C46 C47 C48 C49 0.1(5) . . . . ?
C47 C48 C49 C50 0.3(5) . . . . ?
C48 C49 C50 C51 -0.9(5) . . . . ?
C47 C46 C51 C50 -0.7(4) . . . . ?
P4 C46 C51 C50 -174.9(2) . . . . ?
C49 C50 C51 C46 1.1(4) . . . . ?
N1 P5 C52 C57 132.6(2) . . . . ?
C64 P5 C52 C57 -108.6(2) . . . . ?
C58 P5 C52 C57 5.8(2) . . . . ?
N1 P5 C52 C53 -47.2(2) . . . . ?
C64 P5 C52 C53 71.7(2) . . . . ?
C58 P5 C52 C53 -173.99(19) . . . . ?
C57 C52 C53 C54 -1.8(4) . . . . ?
P5 C52 C53 C54 178.0(2) . . . . ?
C52 C53 C54 C55 0.8(4) . . . . ?
C53 C54 C55 C56 0.5(5) . . . . ?
C54 C55 C56 C57 -0.8(5) . . . . ?
C55 C56 C57 C52 -0.2(4) . . . . ?
C53 C52 C57 C56 1.4(4) . . . . ?
P5 C52 C57 C56 -178.3(2) . . . . ?
N1 P5 C58 C63 112.8(2) . . . . ?
C64 P5 C58 C63 -6.1(2) . . . . ?
C52 P5 C58 C63 -120.9(2) . . . . ?
N1 P5 C58 C59 -65.0(2) . . . . ?
C64 P5 C58 C59 176.1(2) . . . . ?
C52 P5 C58 C59 61.3(2) . . . . ?
C63 C58 C59 C60 1.2(4) . . . . ?
P5 C58 C59 C60 179.0(2) . . . . ?
C58 C59 C60 C61 -0.9(4) . . . . ?
C59 C60 C61 C62 -0.7(5) . . . . ?
C60 C61 C62 C63 2.0(5) . . . . ?
C59 C58 C63 C62 0.2(4) . . . . ?
P5 C58 C63 C62 -177.6(2) . . . . ?
C61 C62 C63 C58 -1.8(5) . . . . ?
N1 P5 C64 C69 -31.2(2) . . . . ?
C52 P5 C64 C69 -153.1(2) . . . . ?
C58 P5 C64 C69 91.4(2) . . . . ?
N1 P5 C64 C65 154.4(2) . . . . ?
C52 P5 C64 C65 32.5(2) . . . . ?
C58 P5 C64 C65 -83.0(2) . . . . ?
C69 C64 C65 C66 -1.4(4) . . . . ?
P5 C64 C65 C66 172.9(2) . . . . ?
C64 C65 C66 C67 0.8(4) . . . . ?
C65 C66 C67 C68 0.8(4) . . . . ?
C66 C67 C68 C69 -1.6(4) . . . . ?
C67 C68 C69 C64 0.9(4) . . . . ?
C65 C64 C69 C68 0.6(4) . . . . ?
P5 C64 C69 C68 -173.8(2) . . . . ?

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.068

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_16168z
_database_code_depnum_ccdc_archive 'CCDC 1824310'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            16168z
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H53 B Cr O3 P3, C36 H30 N P2'
_chemical_formula_sum            'C66 H83 B Cr N O3 P5'
_chemical_formula_weight         1155.99

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'
B B 0.0013 0.0007 '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'
Cr Cr 0.3209 0.6236 '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                   13.399(5)
_cell_length_b                   14.737(6)
_cell_length_c                   16.319(7)
_cell_angle_alpha                93.923(5)
_cell_angle_beta                 104.751(5)
_cell_angle_gamma                91.952(5)
_cell_volume                     3104(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1367
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.51
_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   0.679026
_exptl_transmission_factor_max   0.745553
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.358
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.679026
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_process_details   'TWINABS 2012/1 (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester University'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13924
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.761
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13924
_reflns_number_gt                11475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/ (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.

 Results from CELL_NOW:

 Cell for domain  1:   13.347   14.787   16.335    93.71   104.78    91.61

 Figure of merit: 0.563   %(0.1):  50.9   %(0.2):  60.7   %(0.3):  73.9

 Orientation matrix: -0.04536429 -0.02103267 -0.05721452
                      0.05374624  0.02335953 -0.02720397
                      0.03271222 -0.06012078  0.00411908

 Percentages of reflections in this domain not consistent with lattice types:
 A: 43.9,  B: 54.7,  C: 51.4,  I: 45.3,  F: 75.0,  O: 69.6  and  R: 66.2%

 Percentages of reflections in this domain that do not have:
 h=2n: 50.0,  k=2n: 54.1,  l=2n: 46.6,  h=3n: 66.9,  k=3n: 66.2,  l=3n: 69.6%

 RLATT color-coding employed in file: vgy2a.p4p
 White: indexed for first domain
 Red: not yet indexed

   148 reflections within tolerance assigned to domain  1,
   148 of them exclusively;    86 reflections not yet assigned to a domain

 ------------------------------------------------------------------------------

 Cell for domain  2:   13.347   14.787   16.335    93.71   104.78    91.61

 Figure of merit: 0.808   %(0.1):  90.7   %(0.2): 100.0   %(0.3): 100.0

 Orientation matrix:  0.04559733 -0.01023950  0.05720830
                     -0.05351596  0.02486969  0.02728353
                     -0.03276571 -0.06228322 -0.00365285

 Rotated from first domain by 179.9 degrees about
 reciprocal axis -0.024  1.000 -0.076  and real axis  0.000  1.000 -0.003

 Twin law to convert hkl from first to     -1.001  -0.048  -0.003
 this domain (SHELXL TWIN matrix):          0.001   1.000  -0.006
                                            0.005  -0.150  -0.998

 RLATT color-coding employed in file: vgy2b.p4p
 White: indexed for first domain
 Green: current domain (but not in a previous domain)
 Red: not yet indexed

   136 reflections within tolerance assigned to domain  2,
    86 of them exclusively;     0 reflections not yet assigned to a domain

 ------------------------------------------------------------------------------

 Results from SAINT integration:


 Orientation ('UB') matrix (Component 1.1(1)):
  -0.0450756  -0.0221776  -0.0571760
   0.0534336   0.0235326  -0.0273967
   0.0329642  -0.0599500   0.0046358

 Orientation ('UB') matrix (Component 1.2(2)):
   0.0450850  -0.0106854   0.0571825
  -0.0533712   0.0245081   0.0273978
  -0.0330523  -0.0626483  -0.0045483

         A         B         C     Alpha      Beta     Gamma           Vol
   13.3985   14.7366   16.3188   93.9234  104.7509   91.9516       3104.18
    0.0008    0.0009    0.0010    0.0008    0.0008    0.0008          0.56
 Corrected for goodness of fit:
    0.0054    0.0060    0.0066    0.0054    0.0051    0.0052          3.74

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+1.5686P] 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         13924
_refine_ls_number_parameters     725
_refine_ls_number_restraints     716
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.48764(2) 0.74366(2) 0.20497(2) 0.01814(7) Uani 1 1 d . U . . .
C1 C 0.57291(16) 0.65754(15) 0.18028(14) 0.0310(5) Uani 1 1 d . U . . .
O1 O 0.63466(13) 0.60566(13) 0.17191(13) 0.0542(5) Uani 1 1 d . U . . .
C2 C 0.55846(15) 0.72651(15) 0.31341(13) 0.0271(4) Uani 1 1 d . U . . .
O2 O 0.61662(12) 0.71207(14) 0.37820(10) 0.0457(5) Uani 1 1 d . U . . .
C3 C 0.58984(16) 0.83004(15) 0.20711(13) 0.0264(4) Uani 1 1 d . U . . .
O3 O 0.65995(13) 0.88113(12) 0.21128(12) 0.0454(4) Uani 1 1 d . U . . .
C4 C 0.08457(15) 0.77845(14) 0.05103(12) 0.0233(4) Uani 1 1 d . U . . .
C5 C 0.05388(17) 0.85522(15) 0.00606(14) 0.0310(5) Uani 1 1 d . U . . .
H5A H 0.1059 0.8972 -0.0009 0.037 Uiso 1 1 calc R U . . .
C6 C -0.04908(17) 0.87252(16) -0.02864(15) 0.0342(5) Uani 1 1 d . U . . .
H6A H -0.0660 0.9258 -0.0578 0.041 Uiso 1 1 calc R U . . .
C7 C -0.12681(16) 0.81237(17) -0.02070(14) 0.0327(5) Uani 1 1 d . U . . .
H7A H -0.1973 0.8235 -0.0446 0.039 Uiso 1 1 calc R U . . .
C8 C -0.10043(16) 0.73590(17) 0.02245(14) 0.0336(5) Uani 1 1 d . U . . .
H8A H -0.1530 0.6939 0.0285 0.040 Uiso 1 1 calc R U . . .
C9 C 0.00314(16) 0.71993(16) 0.05727(13) 0.0281(4) Uani 1 1 d . U . . .
H9A H 0.0191 0.6667 0.0867 0.034 Uiso 1 1 calc R U . . .
C10 C 0.23547(14) 0.83169(14) 0.18580(13) 0.0231(4) Uani 1 1 d . U . . .
H10A H 0.2051 0.8020 0.2272 0.028 Uiso 1 1 calc R U . A 1
H10B H 0.2010 0.8896 0.1743 0.028 Uiso 1 1 calc R U . A 1
P1 P 0.37303(4) 0.85903(3) 0.23601(3) 0.01908(11) Uani 0.896(4) 1 d D U P B 1
C11 C 0.36629(17) 0.88194(19) 0.34889(14) 0.0263(6) Uani 0.896(4) 1 d D U P B 1
H11A H 0.3353 0.8242 0.3629 0.032 Uiso 0.896(4) 1 calc R U P B 1
C12 C 0.2918(2) 0.9551(2) 0.36225(18) 0.0375(7) Uani 0.896(4) 1 d D U P B 1
H12A H 0.2820 0.9542 0.4197 0.056 Uiso 0.896(4) 1 calc R U P B 1
H12B H 0.2250 0.9426 0.3204 0.056 Uiso 0.896(4) 1 calc R U P B 1
H12C H 0.3207 1.0151 0.3551 0.056 Uiso 0.896(4) 1 calc R U P B 1
C13 C 0.47014(19) 0.89775(19) 0.41557(15) 0.0372(7) Uani 0.896(4) 1 d D U P B 1
H13A H 0.4927 0.9623 0.4207 0.056 Uiso 0.896(4) 1 calc R U P B 1
H13B H 0.5218 0.8608 0.3981 0.056 Uiso 0.896(4) 1 calc R U P B 1
H13C H 0.4624 0.8803 0.4706 0.056 Uiso 0.896(4) 1 calc R U P B 1
P1' P 0.37303(4) 0.85903(3) 0.23601(3) 0.01908(11) Uani 0.104(4) 1 d . U P B 2
C11' C 0.4006(18) 0.9125(13) 0.3539(13) 0.0263(6) Uani 0.104(4) 1 d D U P B 2
H11B H 0.4730 0.9396 0.3710 0.032 Uiso 0.104(4) 1 calc R U P B 2
C12' C 0.328(2) 0.9882(14) 0.3641(18) 0.0375(7) Uani 0.104(4) 1 d D U P B 2
H12D H 0.2559 0.9646 0.3423 0.056 Uiso 0.104(4) 1 calc R U P B 2
H12E H 0.3406 1.0394 0.3321 0.056 Uiso 0.104(4) 1 calc R U P B 2
H12F H 0.3405 1.0089 0.4244 0.056 Uiso 0.104(4) 1 calc R U P B 2
C13' C 0.3927(15) 0.8371(11) 0.4126(12) 0.027(4) Uani 0.104(4) 1 d D U P B 2
H13D H 0.4084 0.8634 0.4716 0.041 Uiso 0.104(4) 1 calc R U P B 2
H13E H 0.4422 0.7910 0.4075 0.041 Uiso 0.104(4) 1 calc R U P B 2
H13F H 0.3225 0.8088 0.3963 0.041 Uiso 0.104(4) 1 calc R U P B 2
C14 C 0.40024(16) 0.97196(13) 0.19650(13) 0.0244(4) Uani 1 1 d . U . . .
H14A H 0.4276 0.9567 0.1460 0.029 Uiso 1 1 calc R U . B 1
C15 C 0.30862(18) 1.03152(15) 0.16446(15) 0.0341(5) Uani 1 1 d . U . . .
H15A H 0.3331 1.0869 0.1440 0.051 Uiso 1 1 calc R U . . .
H15B H 0.2771 1.0481 0.2110 0.051 Uiso 1 1 calc R U . . .
H15C H 0.2572 0.9976 0.1179 0.051 Uiso 1 1 calc R U . . .
C16 C 0.48839(19) 1.02771(16) 0.26072(16) 0.0384(6) Uani 1 1 d . U . . .
H16A H 0.5131 1.0776 0.2329 0.058 Uiso 1 1 calc R U . . .
H16B H 0.5452 0.9883 0.2819 0.058 Uiso 1 1 calc R U . . .
H16C H 0.4632 1.0529 0.3084 0.058 Uiso 1 1 calc R U . . .
P2 P 0.40937(4) 0.76028(4) 0.05418(3) 0.02210(11) Uani 1 1 d . U . . .
C17 C 0.27868(14) 0.80164(15) 0.03382(12) 0.0239(4) Uani 1 1 d . U . . .
H17A H 0.2841 0.8690 0.0403 0.029 Uiso 1 1 calc R U . . .
H17B H 0.2419 0.7830 -0.0260 0.029 Uiso 1 1 calc R U . . .
C18 C 0.48415(17) 0.84641(17) 0.01048(15) 0.0338(5) Uani 1 1 d . U . . .
H18A H 0.4957 0.9004 0.0530 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4293(2) 0.8830(2) -0.0723(2) 0.0665(10) Uani 1 1 d . U . . .
H19A H 0.4699 0.9354 -0.0829 0.100 Uiso 1 1 calc R U . . .
H19B H 0.3610 0.9020 -0.0689 0.100 Uiso 1 1 calc R U . . .
H19C H 0.4214 0.8354 -0.1187 0.100 Uiso 1 1 calc R U . . .
C20 C 0.5927(2) 0.8209(3) 0.0075(2) 0.0779(12) Uani 1 1 d . U . . .
H20A H 0.6372 0.8764 0.0132 0.117 Uiso 1 1 calc R U . . .
H20B H 0.5896 0.7867 -0.0468 0.117 Uiso 1 1 calc R U . . .
H20C H 0.6211 0.7832 0.0543 0.117 Uiso 1 1 calc R U . . .
C21 C 0.39066(19) 0.65575(17) -0.02195(14) 0.0362(5) Uani 1 1 d . U . . .
H21A H 0.3571 0.6082 0.0046 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3210(2) 0.6601(2) -0.10933(18) 0.0649(9) Uani 1 1 d . U . . .
H22A H 0.3129 0.5997 -0.1401 0.097 Uiso 1 1 calc R U . . .
H22B H 0.3514 0.7037 -0.1400 0.097 Uiso 1 1 calc R U . . .
H22C H 0.2533 0.6796 -0.1049 0.097 Uiso 1 1 calc R U . . .
C23 C 0.4884(3) 0.6161(4) -0.0331(3) 0.140(3) Uani 1 1 d . U . . .
H23A H 0.4726 0.5548 -0.0619 0.210 Uiso 1 1 calc R U . . .
H23B H 0.5369 0.6128 0.0227 0.210 Uiso 1 1 calc R U . . .
H23C H 0.5196 0.6548 -0.0675 0.210 Uiso 1 1 calc R U . . .
P3 P 0.34473(4) 0.63455(4) 0.19628(3) 0.02306(11) Uani 1 1 d . U . . .
C24 C 0.22630(16) 0.65759(14) 0.11596(15) 0.0294(5) Uani 1 1 d . U . . .
H24A H 0.2267 0.6228 0.0620 0.035 Uiso 1 1 calc R U . . .
H24B H 0.1664 0.6333 0.1343 0.035 Uiso 1 1 calc R U . . .
C25 C 0.37605(17) 0.51668(14) 0.16455(15) 0.0300(5) Uani 1 1 d . U . . .
H25A H 0.4161 0.5247 0.1213 0.036 Uiso 1 1 calc R U . . .
C26 C 0.28589(19) 0.44846(16) 0.12027(18) 0.0435(6) Uani 1 1 d . U . . .
H26A H 0.3131 0.3935 0.0985 0.065 Uiso 1 1 calc R U . . .
H26B H 0.2400 0.4762 0.0730 0.065 Uiso 1 1 calc R U . . .
H26C H 0.2472 0.4322 0.1611 0.065 Uiso 1 1 calc R U . . .
C27 C 0.45123(19) 0.47549(16) 0.23808(17) 0.0395(6) Uani 1 1 d . U . . .
H27A H 0.4804 0.4219 0.2161 0.059 Uiso 1 1 calc R U . . .
H27B H 0.4143 0.4575 0.2796 0.059 Uiso 1 1 calc R U . . .
H27C H 0.5071 0.5208 0.2656 0.059 Uiso 1 1 calc R U . . .
C28 C 0.29224(17) 0.62458(16) 0.29197(15) 0.0331(5) Uani 1 1 d . U . . .
H28A H 0.2527 0.6805 0.2950 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2133(2) 0.54521(19) 0.28687(19) 0.0478(7) Uani 1 1 d . U . . .
H29A H 0.1782 0.5551 0.3324 0.072 Uiso 1 1 calc R U . . .
H29B H 0.2489 0.4881 0.2933 0.072 Uiso 1 1 calc R U . . .
H29C H 0.1622 0.5417 0.2316 0.072 Uiso 1 1 calc R U . . .
C30 C 0.3730(2) 0.6287(2) 0.37763(16) 0.0463(7) Uani 1 1 d . U . . .
H30A H 0.3382 0.6326 0.4237 0.069 Uiso 1 1 calc R U . . .
H30B H 0.4200 0.6825 0.3831 0.069 Uiso 1 1 calc R U . . .
H30C H 0.4124 0.5737 0.3809 0.069 Uiso 1 1 calc R U . . .
B1 B 0.20747(17) 0.76525(16) 0.09625(15) 0.0229(5) Uani 1 1 d . U . . .
N1 N 0.96271(13) 0.73280(12) 0.58885(10) 0.0249(4) Uani 1 1 d . U . . .
P4 P 0.94767(4) 0.74249(4) 0.68261(3) 0.02217(11) Uani 1 1 d . U . . .
C31 C 0.81042(16) 0.74073(14) 0.67233(13) 0.0254(4) Uani 1 1 d . U . . .
C32 C 0.74077(19) 0.7368(2) 0.59299(16) 0.0473(7) Uani 1 1 d . U . . .
H32A H 0.7655 0.7359 0.5433 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6352(2) 0.7344(2) 0.58554(17) 0.0559(8) Uani 1 1 d . U . . .
H33A H 0.5880 0.7312 0.5309 0.067 Uiso 1 1 calc R U . . .
C34 C 0.59878(19) 0.73652(18) 0.65701(17) 0.0411(6) Uani 1 1 d . U . . .
H34A H 0.5265 0.7352 0.6518 0.049 Uiso 1 1 calc R U . . .
C35 C 0.66703(18) 0.74054(15) 0.73610(15) 0.0349(5) Uani 1 1 d . U . . .
H35A H 0.6416 0.7422 0.7854 0.042 Uiso 1 1 calc R U . . .
C36 C 0.77244(17) 0.74221(15) 0.74442(14) 0.0296(5) Uani 1 1 d . U . . .
H36A H 0.8190 0.7444 0.7993 0.036 Uiso 1 1 calc R U . . .
C37 C 1.00448(16) 0.84651(14) 0.74292(12) 0.0250(4) Uani 1 1 d . U . . .
C38 C 0.94569(19) 0.92212(15) 0.74705(16) 0.0345(5) Uani 1 1 d . U . . .
H38A H 0.8731 0.9171 0.7232 0.041 Uiso 1 1 calc R U . . .
C39 C 0.9930(2) 1.00456(17) 0.78588(18) 0.0447(6) Uani 1 1 d . U . . .
H39A H 0.9523 1.0554 0.7897 0.054 Uiso 1 1 calc R U . . .
C40 C 1.0984(2) 1.01357(17) 0.81890(17) 0.0447(6) Uani 1 1 d . U . . .
H40A H 1.1304 1.0706 0.8446 0.054 Uiso 1 1 calc R U . . .
C41 C 1.1574(2) 0.93933(18) 0.81456(17) 0.0465(7) Uani 1 1 d . U . . .
H41A H 1.2303 0.9456 0.8367 0.056 Uiso 1 1 calc R U . . .
C42 C 1.11091(18) 0.85586(16) 0.77816(15) 0.0367(6) Uani 1 1 d . U . . .
H42A H 1.1518 0.8046 0.7772 0.044 Uiso 1 1 calc R U . . .
C43 C 1.00007(16) 0.65020(14) 0.74420(13) 0.0262(4) Uani 1 1 d . U . . .
C44 C 1.01468(19) 0.65492(16) 0.83221(14) 0.0362(5) Uani 1 1 d . U . . .
H44A H 0.9986 0.7083 0.8612 0.043 Uiso 1 1 calc R U . . .
C45 C 1.0528(2) 0.58159(18) 0.87723(16) 0.0445(6) Uani 1 1 d . U . . .
H45A H 1.0612 0.5842 0.9369 0.053 Uiso 1 1 calc R U . . .
C46 C 1.0786(2) 0.50453(17) 0.83516(17) 0.0429(6) Uani 1 1 d . U . . .
H46A H 1.1060 0.4549 0.8664 0.051 Uiso 1 1 calc R U . . .
C47 C 1.0647(2) 0.49951(16) 0.74836(17) 0.0383(6) Uani 1 1 d . U . . .
H47A H 1.0825 0.4465 0.7199 0.046 Uiso 1 1 calc R U . . .
C48 C 1.02475(17) 0.57158(14) 0.70252(15) 0.0291(5) Uani 1 1 d . U . . .
H48A H 1.0141 0.5675 0.6425 0.035 Uiso 1 1 calc R U . . .
P5 P 1.05031(4) 0.74462(4) 0.54044(3) 0.02288(11) Uani 1 1 d . U . . .
C49 C 0.98928(15) 0.74006(14) 0.42803(12) 0.0219(4) Uani 1 1 d . U . . .
C50 C 0.88300(15) 0.72723(14) 0.39792(13) 0.0260(4) Uani 1 1 d . U . . .
H50A H 0.8419 0.7165 0.4363 0.031 Uiso 1 1 calc R U . . .
C51 C 0.83618(16) 0.72993(15) 0.31169(13) 0.0292(5) Uani 1 1 d . U . . .
H51A H 0.7632 0.7216 0.2913 0.035 Uiso 1 1 calc R U . . .
C52 C 0.89583(17) 0.74467(14) 0.25587(13) 0.0291(5) Uani 1 1 d . U . . .
H52A H 0.8638 0.7467 0.1970 0.035 Uiso 1 1 calc R U . . .
C53 C 1.00198(17) 0.75642(16) 0.28525(13) 0.0327(5) Uani 1 1 d . U . . .
H53A H 1.0428 0.7658 0.2465 0.039 Uiso 1 1 calc R U . . .
C54 C 1.04924(16) 0.75461(16) 0.37156(13) 0.0300(5) Uani 1 1 d . U . . .
H54A H 1.1222 0.7633 0.3918 0.036 Uiso 1 1 calc R U . . .
C55 C 1.12189(17) 0.85307(16) 0.56614(13) 0.0291(5) Uani 1 1 d . U . . .
C56 C 1.0688(2) 0.92946(16) 0.58103(14) 0.0347(5) Uani 1 1 d . U . . .
H56A H 0.9975 0.9231 0.5794 0.042 Uiso 1 1 calc R U . . .
C57 C 1.1199(2) 1.01497(18) 0.59820(16) 0.0479(7) Uani 1 1 d . U . . .
H57A H 1.0837 1.0668 0.6092 0.057 Uiso 1 1 calc R U . . .
C58 C 1.2227(3) 1.0248(2) 0.59935(17) 0.0554(8) Uani 1 1 d . U . . .
H58A H 1.2576 1.0832 0.6118 0.066 Uiso 1 1 calc R U . . .
C59 C 1.2751(2) 0.9497(2) 0.58244(17) 0.0549(8) Uani 1 1 d . U . . .
H59A H 1.3456 0.9571 0.5818 0.066 Uiso 1 1 calc R U . . .
C60 C 1.22605(19) 0.8633(2) 0.56636(15) 0.0414(6) Uani 1 1 d . U . . .
H60A H 1.2629 0.8118 0.5556 0.050 Uiso 1 1 calc R U . . .
C61 C 1.14025(16) 0.65530(16) 0.55718(13) 0.0286(5) Uani 1 1 d . U . . .
C62 C 1.12318(18) 0.57786(16) 0.50051(15) 0.0338(5) Uani 1 1 d . U . . .
H62A H 1.0697 0.5757 0.4493 0.041 Uiso 1 1 calc R U . . .
C63 C 1.1841(2) 0.50370(18) 0.51855(18) 0.0458(6) Uani 1 1 d . U . . .
H63A H 1.1720 0.4511 0.4796 0.055 Uiso 1 1 calc R U . . .
C64 C 1.2619(2) 0.5059(2) 0.59257(18) 0.0497(7) Uani 1 1 d . U . . .
H64A H 1.3031 0.4549 0.6048 0.060 Uiso 1 1 calc R U . . .
C65 C 1.2798(2) 0.5822(2) 0.64871(17) 0.0532(8) Uani 1 1 d . U . . .
H65A H 1.3337 0.5837 0.6996 0.064 Uiso 1 1 calc R U . . .
C66 C 1.21980(19) 0.6570(2) 0.63189(16) 0.0436(6) Uani 1 1 d . U . . .
H66A H 1.2328 0.7094 0.6711 0.052 Uiso 1 1 calc R 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
Cr1 C2 1.822(2) . ?
Cr1 C1 1.828(2) . ?
Cr1 C3 1.830(2) . ?
Cr1 P3 2.4275(9) . ?
Cr1 P1 2.4417(9) . ?
Cr1 P1' 2.4417(9) . ?
Cr1 P2 2.4496(11) . ?
C1 O1 1.172(3) . ?
C2 O2 1.180(2) . ?
C3 O3 1.169(3) . ?
C4 C9 1.396(3) . ?
C4 C5 1.407(3) . ?
C4 B1 1.648(3) . ?
C5 C6 1.391(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.394(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 B1 1.654(3) . ?
C10 P1 1.835(2) . ?
C10 P1' 1.835(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
P1 C11 1.875(2) . ?
P1 C14 1.882(2) . ?
C11 C13 1.532(3) . ?
C11 C12 1.536(3) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
P1' C14 1.882(2) . ?
P1' C11' 1.97(2) . ?
C11' C13' 1.533(3) . ?
C11' C12' 1.534(3) . ?
C11' H11B 1.0000 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14 C16 1.534(3) . ?
C14 C15 1.536(3) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
P2 C17 1.831(2) . ?
P2 C18 1.878(2) . ?
P2 C21 1.880(2) . ?
C17 B1 1.665(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.508(4) . ?
C18 C20 1.527(4) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.499(4) . ?
C21 C22 1.499(3) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P3 C24 1.841(2) . ?
P3 C25 1.870(2) . ?
P3 C28 1.881(2) . ?
C24 B1 1.655(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.533(3) . ?
C25 C26 1.538(3) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.530(3) . ?
C28 C29 1.534(3) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 P5 1.5840(18) . ?
N1 P4 1.5909(18) . ?
P4 C37 1.797(2) . ?
P4 C43 1.802(2) . ?
P4 C31 1.803(2) . ?
C31 C32 1.386(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.388(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.373(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.375(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.394(3) . ?
C37 C42 1.393(3) . ?
C38 C39 1.385(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.375(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.383(3) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.396(3) . ?
C43 C48 1.395(3) . ?
C44 C45 1.387(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.386(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.377(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.385(3) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
P5 C55 1.803(2) . ?
P5 C61 1.803(2) . ?
P5 C49 1.804(2) . ?
C49 C50 1.385(3) . ?
C49 C54 1.390(3) . ?
C50 C51 1.391(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.379(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.381(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.392(3) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C56 1.392(3) . ?
C55 C60 1.398(3) . ?
C56 C57 1.389(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.376(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.380(5) . ?
C58 H58A 0.9500 . ?
C59 C60 1.389(4) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.393(3) . ?
C61 C66 1.398(3) . ?
C62 C63 1.389(3) . ?
C62 H62A 0.9500 . ?
C63 C64 1.378(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.374(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.388(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?

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
C2 Cr1 C1 81.85(10) . . ?
C2 Cr1 C3 86.02(9) . . ?
C1 Cr1 C3 88.06(10) . . ?
C2 Cr1 P3 96.97(7) . . ?
C1 Cr1 P3 94.16(8) . . ?
C3 Cr1 P3 176.49(7) . . ?
C2 Cr1 P1 98.87(7) . . ?
C1 Cr1 P1 179.26(8) . . ?
C3 Cr1 P1 91.85(7) . . ?
P3 Cr1 P1 85.88(4) . . ?
C2 Cr1 P1' 98.87(7) . . ?
C1 Cr1 P1' 179.26(8) . . ?
C3 Cr1 P1' 91.85(7) . . ?
P3 Cr1 P1' 85.88(4) . . ?
C2 Cr1 P2 173.51(7) . . ?
C1 Cr1 P2 92.19(7) . . ?
C3 Cr1 P2 91.22(7) . . ?
P3 Cr1 P2 85.99(2) . . ?
P1 Cr1 P2 87.08(3) . . ?
P1' Cr1 P2 87.08(3) . . ?
O1 C1 Cr1 173.22(19) . . ?
O2 C2 Cr1 169.70(18) . . ?
O3 C3 Cr1 175.33(19) . . ?
C9 C4 C5 114.55(18) . . ?
C9 C4 B1 124.56(18) . . ?
C5 C4 B1 120.79(18) . . ?
C6 C5 C4 123.1(2) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C4 123.2(2) . . ?
C8 C9 H9A 118.4 . . ?
C4 C9 H9A 118.4 . . ?
B1 C10 P1 116.58(13) . . ?
B1 C10 P1' 116.58(13) . . ?
B1 C10 H10A 108.1 . . ?
P1 C10 H10A 108.1 . . ?
B1 C10 H10B 108.1 . . ?
P1 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C10 P1 C11 99.09(10) . . ?
C10 P1 C14 104.35(9) . . ?
C11 P1 C14 107.11(11) . . ?
C10 P1 Cr1 114.29(7) . . ?
C11 P1 Cr1 118.36(7) . . ?
C14 P1 Cr1 112.07(7) . . ?
C13 C11 C12 110.6(2) . . ?
C13 C11 P1 116.01(17) . . ?
C12 C11 P1 114.69(16) . . ?
C13 C11 H11A 104.7 . . ?
C12 C11 H11A 104.7 . . ?
P1 C11 H11A 104.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 P1' C14 104.35(9) . . ?
C10 P1' C11' 113.6(6) . . ?
C14 P1' C11' 92.0(5) . . ?
C10 P1' Cr1 114.29(7) . . ?
C14 P1' Cr1 112.07(7) . . ?
C11' P1' Cr1 117.5(5) . . ?
C13' C11' C12' 110.6(5) . . ?
C13' C11' P1' 109.4(14) . . ?
C12' C11' P1' 112.5(16) . . ?
C13' C11' H11B 108.0 . . ?
C12' C11' H11B 108.0 . . ?
P1' C11' H11B 108.0 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C16 C14 C15 110.53(18) . . ?
C16 C14 P1 111.50(15) . . ?
C15 C14 P1 117.93(15) . . ?
C16 C14 P1' 111.50(15) . . ?
C15 C14 P1' 117.93(15) . . ?
C16 C14 H14A 105.3 . . ?
C15 C14 H14A 105.3 . . ?
P1 C14 H14A 105.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 P2 C18 104.55(10) . . ?
C17 P2 C21 102.29(10) . . ?
C18 P2 C21 105.67(11) . . ?
C17 P2 Cr1 113.13(7) . . ?
C18 P2 Cr1 111.89(8) . . ?
C21 P2 Cr1 118.01(8) . . ?
B1 C17 P2 115.50(13) . . ?
B1 C17 H17A 108.4 . . ?
P2 C17 H17A 108.4 . . ?
B1 C17 H17B 108.4 . . ?
P2 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C20 109.9(2) . . ?
C19 C18 P2 116.85(18) . . ?
C20 C18 P2 115.3(2) . . ?
C19 C18 H18A 104.4 . . ?
C20 C18 H18A 104.4 . . ?
P2 C18 H18A 104.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 106.7(2) . . ?
C23 C21 P2 115.1(2) . . ?
C22 C21 P2 118.11(19) . . ?
C23 C21 H21A 105.3 . . ?
C22 C21 H21A 105.3 . . ?
P2 C21 H21A 105.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 P3 C25 104.95(10) . . ?
C24 P3 C28 100.54(11) . . ?
C25 P3 C28 105.95(11) . . ?
C24 P3 Cr1 113.42(7) . . ?
C25 P3 Cr1 111.47(8) . . ?
C28 P3 Cr1 119.09(8) . . ?
B1 C24 P3 117.03(14) . . ?
B1 C24 H24A 108.0 . . ?
P3 C24 H24A 108.0 . . ?
B1 C24 H24B 108.0 . . ?
P3 C24 H24B 108.0 . . ?
H24A C24 H24B 107.3 . . ?
C27 C25 C26 111.33(19) . . ?
C27 C25 P3 111.48(16) . . ?
C26 C25 P3 118.05(16) . . ?
C27 C25 H25A 104.9 . . ?
C26 C25 H25A 104.9 . . ?
P3 C25 H25A 104.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 109.3(2) . . ?
C30 C28 P3 115.68(17) . . ?
C29 C28 P3 116.41(18) . . ?
C30 C28 H28A 104.7 . . ?
C29 C28 H28A 104.7 . . ?
P3 C28 H28A 104.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 B1 C10 105.76(16) . . ?
C4 B1 C24 110.47(17) . . ?
C10 B1 C24 110.62(17) . . ?
C4 B1 C17 109.12(16) . . ?
C10 B1 C17 108.81(16) . . ?
C24 B1 C17 111.86(17) . . ?
P5 N1 P4 140.10(12) . . ?
N1 P4 C37 113.98(10) . . ?
N1 P4 C43 112.57(10) . . ?
C37 P4 C43 107.01(10) . . ?
N1 P4 C31 106.84(9) . . ?
C37 P4 C31 107.89(10) . . ?
C43 P4 C31 108.35(10) . . ?
C32 C31 C36 118.8(2) . . ?
C32 C31 P4 120.86(17) . . ?
C36 C31 P4 120.34(16) . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C38 C37 C42 118.8(2) . . ?
C38 C37 P4 120.97(17) . . ?
C42 C37 P4 119.85(16) . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 119.7(2) . . ?
C39 C40 H40A 120.1 . . ?
C41 C40 H40A 120.1 . . ?
C40 C41 C42 120.3(2) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C37 120.4(2) . . ?
C41 C42 H42A 119.8 . . ?
C37 C42 H42A 119.8 . . ?
C44 C43 C48 119.4(2) . . ?
C44 C43 P4 121.55(16) . . ?
C48 C43 P4 119.05(17) . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C46 C47 C48 120.1(2) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C47 C48 C43 120.2(2) . . ?
C47 C48 H48A 119.9 . . ?
C43 C48 H48A 119.9 . . ?
N1 P5 C55 113.80(10) . . ?
N1 P5 C61 112.68(10) . . ?
C55 P5 C61 108.73(11) . . ?
N1 P5 C49 108.10(9) . . ?
C55 P5 C49 105.64(10) . . ?
C61 P5 C49 107.47(10) . . ?
C50 C49 C54 119.72(18) . . ?
C50 C49 P5 120.73(15) . . ?
C54 C49 P5 119.45(15) . . ?
C49 C50 C51 120.22(19) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C52 C51 C50 119.92(19) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C53 120.21(19) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C49 C54 C53 119.8(2) . . ?
C49 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C56 C55 C60 119.6(2) . . ?
C56 C55 P5 117.99(17) . . ?
C60 C55 P5 122.29(19) . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C58 C57 C56 120.2(3) . . ?
C58 C57 H57A 119.9 . . ?
C56 C57 H57A 119.9 . . ?
C57 C58 C59 120.0(3) . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C58 C59 C60 120.8(3) . . ?
C58 C59 H59A 119.6 . . ?
C60 C59 H59A 119.6 . . ?
C59 C60 C55 119.3(3) . . ?
C59 C60 H60A 120.4 . . ?
C55 C60 H60A 120.4 . . ?
C62 C61 C66 118.8(2) . . ?
C62 C61 P5 119.81(16) . . ?
C66 C61 P5 120.85(18) . . ?
C63 C62 C61 120.3(2) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C65 C64 C63 119.8(2) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C64 C65 C66 120.7(2) . . ?
C64 C65 H65A 119.7 . . ?
C66 C65 H65A 119.7 . . ?
C65 C66 C61 120.0(2) . . ?
C65 C66 H66A 120.0 . . ?
C61 C66 H66A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Cr1 C2 O2 29.0(11) . . . . ?
C3 Cr1 C2 O2 -59.6(11) . . . . ?
P3 Cr1 C2 O2 122.2(11) . . . . ?
P1 Cr1 C2 O2 -150.9(11) . . . . ?
P1' Cr1 C2 O2 -150.9(11) . . . . ?
C9 C4 C5 C6 0.8(3) . . . . ?
B1 C4 C5 C6 -175.8(2) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
C5 C4 C9 C8 -0.4(3) . . . . ?
B1 C4 C9 C8 176.1(2) . . . . ?
B1 C10 P1 C11 -154.33(16) . . . . ?
B1 C10 P1 C14 95.28(16) . . . . ?
B1 C10 P1 Cr1 -27.47(16) . . . . ?
C10 P1 C11 C13 173.4(2) . . . . ?
C14 P1 C11 C13 -78.4(2) . . . . ?
Cr1 P1 C11 C13 49.4(2) . . . . ?
C10 P1 C11 C12 -55.6(2) . . . . ?
C14 P1 C11 C12 52.6(2) . . . . ?
Cr1 P1 C11 C12 -179.64(17) . . . . ?
B1 C10 P1' C14 95.28(16) . . . . ?
B1 C10 P1' C11' -166.1(5) . . . . ?
B1 C10 P1' Cr1 -27.47(16) . . . . ?
C10 P1 C14 C16 151.51(16) . . . . ?
C11 P1 C14 C16 47.07(18) . . . . ?
Cr1 P1 C14 C16 -84.31(16) . . . . ?
C10 P1 C14 C15 22.07(19) . . . . ?
C11 P1 C14 C15 -82.38(18) . . . . ?
Cr1 P1 C14 C15 146.25(15) . . . . ?
C10 P1' C14 C16 151.51(16) . . . . ?
C11' P1' C14 C16 36.6(6) . . . . ?
Cr1 P1' C14 C16 -84.31(16) . . . . ?
C10 P1' C14 C15 22.07(19) . . . . ?
C11' P1' C14 C15 -92.9(6) . . . . ?
Cr1 P1' C14 C15 146.25(15) . . . . ?
C18 P2 C17 B1 -157.02(15) . . . . ?
C21 P2 C17 B1 92.98(17) . . . . ?
Cr1 P2 C17 B1 -35.03(17) . . . . ?
C17 P2 C18 C19 -39.9(2) . . . . ?
C21 P2 C18 C19 67.6(2) . . . . ?
Cr1 P2 C18 C19 -162.7(2) . . . . ?
C17 P2 C18 C20 -171.4(2) . . . . ?
C21 P2 C18 C20 -63.9(2) . . . . ?
Cr1 P2 C18 C20 65.8(2) . . . . ?
C17 P2 C21 C23 168.3(3) . . . . ?
C18 P2 C21 C23 59.1(3) . . . . ?
Cr1 P2 C21 C23 -66.9(3) . . . . ?
C17 P2 C21 C22 40.8(2) . . . . ?
C18 P2 C21 C22 -68.4(2) . . . . ?
Cr1 P2 C21 C22 165.6(2) . . . . ?
C25 P3 C24 B1 -151.91(17) . . . . ?
C28 P3 C24 B1 98.28(18) . . . . ?
Cr1 P3 C24 B1 -30.01(19) . . . . ?
C24 P3 C25 C27 -162.29(17) . . . . ?
C28 P3 C25 C27 -56.43(19) . . . . ?
Cr1 P3 C25 C27 74.54(18) . . . . ?
C24 P3 C25 C26 -31.5(2) . . . . ?
C28 P3 C25 C26 74.3(2) . . . . ?
Cr1 P3 C25 C26 -154.71(17) . . . . ?
C24 P3 C28 C30 -165.34(19) . . . . ?
C25 P3 C28 C30 85.6(2) . . . . ?
Cr1 P3 C28 C30 -40.9(2) . . . . ?
C24 P3 C28 C29 64.3(2) . . . . ?
C25 P3 C28 C29 -44.8(2) . . . . ?
Cr1 P3 C28 C29 -171.27(15) . . . . ?
C9 C4 B1 C10 -97.1(2) . . . . ?
C5 C4 B1 C10 79.1(2) . . . . ?
C9 C4 B1 C24 22.6(3) . . . . ?
C5 C4 B1 C24 -161.1(2) . . . . ?
C9 C4 B1 C17 146.0(2) . . . . ?
C5 C4 B1 C17 -37.8(3) . . . . ?
P1 C10 B1 C4 -162.64(13) . . . . ?
P1' C10 B1 C4 -162.64(13) . . . . ?
P1 C10 B1 C24 77.72(19) . . . . ?
P1' C10 B1 C24 77.72(19) . . . . ?
P1 C10 B1 C17 -45.5(2) . . . . ?
P1' C10 B1 C17 -45.5(2) . . . . ?
P3 C24 B1 C4 -160.05(15) . . . . ?
P3 C24 B1 C10 -43.3(2) . . . . ?
P3 C24 B1 C17 78.2(2) . . . . ?
P2 C17 B1 C4 -161.07(14) . . . . ?
P2 C17 B1 C10 83.99(18) . . . . ?
P2 C17 B1 C24 -38.5(2) . . . . ?
P5 N1 P4 C37 47.2(2) . . . . ?
P5 N1 P4 C43 -75.0(2) . . . . ?
P5 N1 P4 C31 166.23(17) . . . . ?
N1 P4 C31 C32 -3.4(2) . . . . ?
C37 P4 C31 C32 119.6(2) . . . . ?
C43 P4 C31 C32 -124.9(2) . . . . ?
N1 P4 C31 C36 175.90(17) . . . . ?
C37 P4 C31 C36 -61.15(19) . . . . ?
C43 P4 C31 C36 54.4(2) . . . . ?
C36 C31 C32 C33 -0.1(4) . . . . ?
P4 C31 C32 C33 179.2(2) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C32 C31 C36 C35 -0.5(3) . . . . ?
P4 C31 C36 C35 -179.79(17) . . . . ?
N1 P4 C37 C38 95.34(19) . . . . ?
C43 P4 C37 C38 -139.54(18) . . . . ?
C31 P4 C37 C38 -23.1(2) . . . . ?
N1 P4 C37 C42 -77.2(2) . . . . ?
C43 P4 C37 C42 47.9(2) . . . . ?
C31 P4 C37 C42 164.28(18) . . . . ?
C42 C37 C38 C39 -0.2(3) . . . . ?
P4 C37 C38 C39 -172.87(19) . . . . ?
C37 C38 C39 C40 1.6(4) . . . . ?
C38 C39 C40 C41 -1.1(4) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
C40 C41 C42 C37 2.2(4) . . . . ?
C38 C37 C42 C41 -1.7(4) . . . . ?
P4 C37 C42 C41 171.1(2) . . . . ?
N1 P4 C43 C44 166.30(19) . . . . ?
C37 P4 C43 C44 40.3(2) . . . . ?
C31 P4 C43 C44 -75.8(2) . . . . ?
N1 P4 C43 C48 -14.9(2) . . . . ?
C37 P4 C43 C48 -140.87(18) . . . . ?
C31 P4 C43 C48 103.03(19) . . . . ?
C48 C43 C44 C45 -0.4(4) . . . . ?
P4 C43 C44 C45 178.4(2) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C44 C45 C46 C47 -1.3(4) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C46 C47 C48 C43 1.1(4) . . . . ?
C44 C43 C48 C47 -0.9(3) . . . . ?
P4 C43 C48 C47 -179.69(18) . . . . ?
P4 N1 P5 C55 -51.5(2) . . . . ?
P4 N1 P5 C61 72.9(2) . . . . ?
P4 N1 P5 C49 -168.53(17) . . . . ?
N1 P5 C49 C50 -0.5(2) . . . . ?
C55 P5 C49 C50 -122.68(18) . . . . ?
C61 P5 C49 C50 121.36(18) . . . . ?
N1 P5 C49 C54 175.94(17) . . . . ?
C55 P5 C49 C54 53.8(2) . . . . ?
C61 P5 C49 C54 -62.2(2) . . . . ?
C54 C49 C50 C51 -0.8(3) . . . . ?
P5 C49 C50 C51 175.68(16) . . . . ?
C49 C50 C51 C52 0.6(3) . . . . ?
C50 C51 C52 C53 0.2(3) . . . . ?
C51 C52 C53 C54 -0.8(3) . . . . ?
C50 C49 C54 C53 0.2(3) . . . . ?
P5 C49 C54 C53 -176.30(17) . . . . ?
C52 C53 C54 C49 0.6(3) . . . . ?
N1 P5 C55 C56 -35.6(2) . . . . ?
C61 P5 C55 C56 -162.13(17) . . . . ?
C49 P5 C55 C56 82.77(18) . . . . ?
N1 P5 C55 C60 148.34(18) . . . . ?
C61 P5 C55 C60 21.9(2) . . . . ?
C49 P5 C55 C60 -93.2(2) . . . . ?
C60 C55 C56 C57 -1.7(3) . . . . ?
P5 C55 C56 C57 -177.81(18) . . . . ?
C55 C56 C57 C58 1.0(4) . . . . ?
C56 C57 C58 C59 0.7(4) . . . . ?
C57 C58 C59 C60 -1.7(4) . . . . ?
C58 C59 C60 C55 1.0(4) . . . . ?
C56 C55 C60 C59 0.7(3) . . . . ?
P5 C55 C60 C59 176.68(19) . . . . ?
N1 P5 C61 C62 92.2(2) . . . . ?
C55 P5 C61 C62 -140.69(19) . . . . ?
C49 P5 C61 C62 -26.8(2) . . . . ?
N1 P5 C61 C66 -79.6(2) . . . . ?
C55 P5 C61 C66 47.5(2) . . . . ?
C49 P5 C61 C66 161.4(2) . . . . ?
C66 C61 C62 C63 0.3(4) . . . . ?
P5 C61 C62 C63 -171.6(2) . . . . ?
C61 C62 C63 C64 0.0(4) . . . . ?
C62 C63 C64 C65 -0.4(5) . . . . ?
C63 C64 C65 C66 0.3(5) . . . . ?
C64 C65 C66 C61 0.0(4) . . . . ?
C62 C61 C66 C65 -0.4(4) . . . . ?
P5 C61 C66 C65 171.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33A O2 0.95 2.61 3.321(3) 131.6 .
C51 H51A O2 0.95 2.70 3.393(3) 129.9 .

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.058

# start Validation Reply Form
_vrf_PLAT412_16168z              
;
PROBLEM: Short Intra XH3 .. XHn H30B .. H13E .. 1.62 Ang.
RESPONSE: ... H13E is part of a disordered isopropyl group that is
present 12% of the time.
;
_vrf_PLAT213_16168z              
;
PROBLEM: Atom C23 has ADP max/min Ratio ..... 4.3 prolat
RESPONSE: ... This isopropyl group exhibits motion from neighoring
groups that was determined fit better as a non-disordered group.
;
_vrf_PLAT220_16168z              
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 6.1 Ratio
RESPONSE: ...This isopropyl group exhibits motion from neighoring
groups that was determined fit better as a non-disordered group.
;
# end Validation Reply Form


_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_16177z
_database_code_depnum_ccdc_archive 'CCDC 1824311'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            16177z
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H53 B Mo O6 P3 W, C36 H30 N P2'
_chemical_formula_sum            'C69 H83 B Mo N O6 P5 W'
_chemical_formula_weight         1467.81

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'
B B 0.0013 0.0007 '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'
W W -0.8490 6.8722 '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                   12.067(5)
_cell_length_b                   14.620(6)
_cell_length_c                   20.030(9)
_cell_angle_alpha                100.676(5)
_cell_angle_beta                 100.089(5)
_cell_angle_gamma                95.678(5)
_cell_volume                     3387(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.42
_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   0.5821
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.050
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2012/1 (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester University'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39734
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.431
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15353
_reflns_number_gt                12073
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0284P)²+1.8733P] 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         15353
_refine_ls_number_parameters     784
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Mo1 Mo 0.27803(3) 0.27922(2) 0.76367(2) 0.02023(7) Uani 1 1 d . . . . .
C1 C 0.3505(3) 0.2956(3) 0.8609(2) 0.0280(8) Uani 1 1 d . . . . .
O1 O 0.3889(2) 0.2946(2) 0.91922(14) 0.0409(7) Uani 1 1 d . . . . .
C2 C 0.3341(3) 0.1562(3) 0.75449(19) 0.0307(9) Uani 1 1 d . . . . .
O2 O 0.3686(3) 0.0848(2) 0.75299(15) 0.0467(8) Uani 1 1 d . . . . .
C3 C 0.1417(3) 0.2259(3) 0.79089(19) 0.0281(8) Uani 1 1 d . . . . .
O3 O 0.0621(2) 0.1952(2) 0.81017(16) 0.0436(7) Uani 1 1 d . . . . .
B1 B 0.2669(3) 0.4352(3) 0.6310(2) 0.0214(8) Uani 1 1 d . . . . .
C4 C 0.3961(3) 0.4029(2) 0.64226(17) 0.0223(7) Uani 1 1 d . . . . .
H4A H 0.4512 0.4579 0.6427 0.027 Uiso 1 1 calc R U . . .
H4B H 0.3994 0.3544 0.6012 0.027 Uiso 1 1 calc R U . . .
P1 P 0.44516(8) 0.35631(6) 0.72018(5) 0.02152(19) Uani 1 1 d . . . . .
C5 C 0.5356(3) 0.4628(3) 0.77844(18) 0.0280(8) Uani 1 1 d D . . . .
H5A H 0.4858 0.5135 0.7778 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6408(3) 0.5012(3) 0.7540(2) 0.0393(10) Uani 1 1 d D . . . .
H6A H 0.6713 0.5638 0.7822 0.059 Uiso 1 1 calc R U . . .
H6B H 0.6198 0.5054 0.7053 0.059 Uiso 1 1 calc R U . . .
H6C H 0.6986 0.4590 0.7590 0.059 Uiso 1 1 calc R U . . .
C7 C 0.5667(3) 0.4577(3) 0.85491(19) 0.0397(10) Uani 1 1 d D . . . .
H7A H 0.6020 0.5197 0.8822 0.059 Uiso 1 1 calc R U . . .
H7B H 0.6201 0.4120 0.8604 0.059 Uiso 1 1 calc R U . . .
H7C H 0.4978 0.4381 0.8711 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5445(3) 0.2712(3) 0.69588(18) 0.0279(8) Uani 1 1 d D . . . .
H8A H 0.4944 0.2110 0.6727 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6174(4) 0.2914(3) 0.6437(2) 0.0458(11) Uani 1 1 d D . . . .
H9A H 0.6543 0.2363 0.6292 0.069 Uiso 1 1 calc R U . . .
H9B H 0.6755 0.3455 0.6652 0.069 Uiso 1 1 calc R U . . .
H9C H 0.5691 0.3054 0.6031 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6185(3) 0.2487(3) 0.7597(2) 0.0398(10) Uani 1 1 d D . . . .
H10A H 0.6532 0.1922 0.7456 0.060 Uiso 1 1 calc R U . . .
H10B H 0.5713 0.2379 0.7934 0.060 Uiso 1 1 calc R U . . .
H10C H 0.6784 0.3016 0.7808 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1601(3) 0.3464(2) 0.60241(17) 0.0231(8) Uani 1 1 d . . . . .
H11A H 0.1466 0.3308 0.5512 0.028 Uiso 1 1 calc R U . . .
H11B H 0.0904 0.3681 0.6157 0.028 Uiso 1 1 calc R U . . .
P2 P 0.18245(8) 0.24003(6) 0.63439(5) 0.0266(2) Uani 1 1 d . . . . .
C12 C 0.2669(4) 0.1784(3) 0.57379(19) 0.0360(10) Uani 1 1 d D . . . .
H12A H 0.3480 0.2040 0.5950 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2498(4) 0.1978(3) 0.5008(2) 0.0475(12) Uani 1 1 d D . . . .
H13A H 0.3012 0.1648 0.4751 0.071 Uiso 1 1 calc R U . . .
H13B H 0.2663 0.2655 0.5033 0.071 Uiso 1 1 calc R U . . .
H13C H 0.1710 0.1755 0.4770 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2601(5) 0.0731(3) 0.5707(2) 0.0569(14) Uani 1 1 d D . . . .
H14A H 0.3208 0.0487 0.5490 0.085 Uiso 1 1 calc R U . . .
H14B H 0.1862 0.0416 0.5434 0.085 Uiso 1 1 calc R U . . .
H14C H 0.2688 0.0612 0.6178 0.085 Uiso 1 1 calc R U . . .
C15 C 0.0396(4) 0.1673(3) 0.6107(2) 0.0467(11) Uani 0.630(8) 1 d D U P A 1
H15A H -0.0074 0.2058 0.6381 0.056 Uiso 0.630(8) 1 calc R U P A 1
C16 C -0.0239(6) 0.1541(5) 0.5376(4) 0.049(2) Uani 0.630(8) 1 d D U P A 1
H16A H -0.1033 0.1288 0.5347 0.074 Uiso 0.630(8) 1 calc R U P A 1
H16B H 0.0107 0.1102 0.5070 0.074 Uiso 0.630(8) 1 calc R U P A 1
H16C H -0.0208 0.2148 0.5233 0.074 Uiso 0.630(8) 1 calc R U P A 1
C17 C 0.035(3) 0.0744(16) 0.6381(18) 0.076(3) Uani 0.630(8) 1 d D U P A 1
H17A H -0.0330 0.0668 0.6584 0.114 Uiso 0.630(8) 1 calc R U P A 1
H17B H 0.1028 0.0767 0.6735 0.114 Uiso 0.630(8) 1 calc R U P A 1
H17C H 0.0312 0.0211 0.5997 0.114 Uiso 0.630(8) 1 calc R U P A 1
C15' C 0.0396(4) 0.1673(3) 0.6107(2) 0.0467(11) Uani 0.370(8) 1 d D U P A 2
H15B H 0.0249 0.1449 0.5592 0.056 Uiso 0.370(8) 1 calc R U P A 2
C16' C -0.0630(8) 0.2138(7) 0.6263(8) 0.067(5) Uani 0.370(8) 1 d D U P A 2
H16D H -0.1323 0.1692 0.6070 0.101 Uiso 0.370(8) 1 calc R U P A 2
H16E H -0.0669 0.2692 0.6054 0.101 Uiso 0.370(8) 1 calc R U P A 2
H16F H -0.0558 0.2329 0.6766 0.101 Uiso 0.370(8) 1 calc R U P A 2
C17' C 0.047(5) 0.078(3) 0.642(3) 0.076(3) Uani 0.370(8) 1 d D U P A 2
H17D H 0.0639 0.0962 0.6924 0.114 Uiso 0.370(8) 1 calc R U P A 2
H17E H 0.1068 0.0446 0.6259 0.114 Uiso 0.370(8) 1 calc R U P A 2
H17F H -0.0262 0.0370 0.6265 0.114 Uiso 0.370(8) 1 calc R U P A 2
C18 C 0.2466(3) 0.5017(2) 0.70241(16) 0.0199(7) Uani 1 1 d . . . . .
H18A H 0.1854 0.5393 0.6896 0.024 Uiso 1 1 calc R U . . .
H18B H 0.3168 0.5463 0.7229 0.024 Uiso 1 1 calc R U . . .
P3 P 0.20927(8) 0.44121(6) 0.76973(5) 0.02036(19) Uani 1 1 d . . . . .
C19 C 0.0503(3) 0.4317(3) 0.75730(19) 0.0298(9) Uani 1 1 d D . . . .
H19A H 0.0211 0.3701 0.7247 0.036 Uiso 1 1 calc R U . . .
C20 C -0.0087(3) 0.5044(3) 0.7238(2) 0.0362(10) Uani 1 1 d D . . . .
H20A H -0.0905 0.4931 0.7227 0.054 Uiso 1 1 calc R U . . .
H20B H 0.0045 0.4993 0.6764 0.054 Uiso 1 1 calc R U . . .
H20C H 0.0221 0.5676 0.7509 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0089(3) 0.4232(3) 0.8245(2) 0.0399(10) Uani 1 1 d D . . . .
H21A H -0.0723 0.3992 0.8136 0.060 Uiso 1 1 calc R U . . .
H21B H 0.0215 0.4852 0.8555 0.060 Uiso 1 1 calc R U . . .
H21C H 0.0513 0.3799 0.8473 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2691(3) 0.5341(2) 0.84930(17) 0.0241(8) Uani 1 1 d D . . . .
H22A H 0.3516 0.5470 0.8481 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2259(3) 0.6297(2) 0.85017(19) 0.0313(9) Uani 1 1 d D . . . .
H23A H 0.2728 0.6767 0.8886 0.047 Uiso 1 1 calc R U . . .
H23B H 0.1467 0.6244 0.8561 0.047 Uiso 1 1 calc R U . . .
H23C H 0.2305 0.6490 0.8063 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2676(4) 0.5053(3) 0.91927(18) 0.0361(10) Uani 1 1 d D . . . .
H24A H 0.3282 0.5450 0.9549 0.054 Uiso 1 1 calc R U . . .
H24B H 0.2799 0.4393 0.9153 0.054 Uiso 1 1 calc R U . . .
H24C H 0.1939 0.5131 0.9322 0.054 Uiso 1 1 calc R U . . .
W1 W 0.31944(2) 0.65313(2) 0.56048(2) 0.02633(5) Uani 1 1 d . . . . .
C25 C 0.4808(4) 0.6749(4) 0.5955(3) 0.082(2) Uani 1 1 d . . . . .
O4 O 0.5774(4) 0.6838(4) 0.6177(4) 0.183(3) Uani 1 1 d . . . . .
C26 C 0.3126(4) 0.7234(3) 0.6522(2) 0.0403(10) Uani 1 1 d . . . . .
O5 O 0.3086(3) 0.7646(3) 0.70744(17) 0.0688(11) Uani 1 1 d . . . . .
C27 C 0.3309(5) 0.7750(3) 0.5334(2) 0.0619(15) Uani 1 1 d . . . . .
O6 O 0.3357(5) 0.8456(2) 0.5160(2) 0.1072(18) Uani 1 1 d . . . . .
C28 C 0.2537(3) 0.4940(2) 0.56790(17) 0.0211(7) Uani 1 1 d . . . . .
C29 C 0.1590(3) 0.5447(2) 0.55449(18) 0.0254(8) Uani 1 1 d . . . . .
H29A H 0.1126 0.5576 0.5911 0.030 Uiso 1 1 calc R U . . .
C30 C 0.1362(3) 0.5868(3) 0.49654(19) 0.0292(9) Uani 1 1 d . . . . .
H30A H 0.0738 0.6268 0.4923 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2118(3) 0.5832(3) 0.45013(18) 0.0305(9) Uani 1 1 d . . . . .
H31A H 0.2025 0.6202 0.4127 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3055(3) 0.5352(3) 0.46044(18) 0.0281(8) Uani 1 1 d . . . . .
H32A H 0.3636 0.5383 0.4306 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3263(3) 0.4928(2) 0.51917(18) 0.0255(8) Uani 1 1 d . . . . .
H33A H 0.4006 0.4684 0.5299 0.031 Uiso 1 1 calc R U . . .
N1 N 0.8727(2) 0.9468(2) 0.83703(15) 0.0236(6) Uani 1 1 d . . . . .
P4 P 0.74364(8) 0.96285(6) 0.82543(5) 0.0221(2) Uani 1 1 d . . . . .
P5 P 0.94833(7) 0.86452(6) 0.83753(5) 0.02057(19) Uani 1 1 d . . . . .
C34 C 0.6870(3) 0.9699(2) 0.73758(18) 0.0280(8) Uani 1 1 d . . . . .
C35 C 0.7609(4) 0.9886(3) 0.6945(2) 0.0416(10) Uani 1 1 d . . . . .
H35A H 0.8404 0.9902 0.7095 0.050 Uiso 1 1 calc R U . . .
C36 C 0.7184(5) 1.0050(3) 0.6295(2) 0.0559(13) Uani 1 1 d . . . . .
H36A H 0.7688 1.0176 0.5998 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6034(5) 1.0031(3) 0.6079(2) 0.0590(15) Uani 1 1 d . . . . .
H37A H 0.5750 1.0158 0.5637 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5291(5) 0.9831(3) 0.6494(2) 0.0558(14) Uani 1 1 d . . . . .
H38A H 0.4497 0.9804 0.6336 0.067 Uiso 1 1 calc R U . . .
C39 C 0.5706(4) 0.9669(3) 0.7147(2) 0.0408(10) Uani 1 1 d . . . . .
H39A H 0.5195 0.9537 0.7438 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6512(3) 0.8761(3) 0.8498(2) 0.0279(8) Uani 1 1 d . . . . .
C41 C 0.6525(3) 0.8816(3) 0.9202(2) 0.0375(10) Uani 1 1 d . . . . .
H41A H 0.6935 0.9345 0.9533 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5940(4) 0.8094(3) 0.9419(3) 0.0489(12) Uani 1 1 d . . . . .
H42A H 0.5956 0.8127 0.9899 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5339(4) 0.7336(3) 0.8941(3) 0.0562(14) Uani 1 1 d . . . . .
H43A H 0.4953 0.6838 0.9092 0.067 Uiso 1 1 calc R U . . .
C44 C 0.5292(4) 0.7290(3) 0.8248(3) 0.0520(13) Uani 1 1 d . . . . .
H44A H 0.4850 0.6772 0.7921 0.062 Uiso 1 1 calc R U . . .
C45 C 0.5883(3) 0.7996(3) 0.8020(2) 0.0374(10) Uani 1 1 d . . . . .
H45A H 0.5858 0.7955 0.7538 0.045 Uiso 1 1 calc R U . . .
C46 C 0.7352(3) 1.0754(2) 0.87723(17) 0.0243(8) Uani 1 1 d . . . . .
C47 C 0.8317(4) 1.1406(3) 0.9017(2) 0.0418(11) Uani 1 1 d . . . . .
H47A H 0.9036 1.1239 0.8949 0.050 Uiso 1 1 calc R U . . .
C48 C 0.8235(5) 1.2306(3) 0.9364(2) 0.0566(14) Uani 1 1 d . . . . .
H48A H 0.8895 1.2757 0.9527 0.068 Uiso 1 1 calc R U . . .
C49 C 0.7195(5) 1.2540(3) 0.9471(2) 0.0554(14) Uani 1 1 d . . . . .
H49A H 0.7140 1.3152 0.9715 0.066 Uiso 1 1 calc R U . . .
C50 C 0.6243(4) 1.1902(3) 0.9229(2) 0.0471(12) Uani 1 1 d . . . . .
H50A H 0.5527 1.2073 0.9301 0.057 Uiso 1 1 calc R U . . .
C51 C 0.6309(3) 1.1009(3) 0.8880(2) 0.0353(10) Uani 1 1 d . . . . .
H51A H 0.5640 1.0567 0.8714 0.042 Uiso 1 1 calc R U . . .
C52 C 0.9138(3) 0.7881(2) 0.89430(18) 0.0230(8) Uani 1 1 d . . . . .
C53 C 0.9070(3) 0.8302(3) 0.96165(19) 0.0330(9) Uani 1 1 d . . . . .
H53A H 0.9216 0.8966 0.9765 0.040 Uiso 1 1 calc R U . . .
C54 C 0.8790(4) 0.7747(3) 1.0064(2) 0.0418(11) Uani 1 1 d . . . . .
H54A H 0.8749 0.8032 1.0523 0.050 Uiso 1 1 calc R U . . .
C55 C 0.8566(3) 0.6781(3) 0.9854(2) 0.0418(11) Uani 1 1 d . . . . .
H55A H 0.8350 0.6407 1.0162 0.050 Uiso 1 1 calc R U . . .
C56 C 0.8658(4) 0.6367(3) 0.9200(2) 0.0419(11) Uani 1 1 d . . . . .
H56A H 0.8525 0.5702 0.9058 0.050 Uiso 1 1 calc R U . . .
C57 C 0.8945(3) 0.6911(3) 0.8740(2) 0.0329(9) Uani 1 1 d . . . . .
H57A H 0.9008 0.6618 0.8286 0.039 Uiso 1 1 calc R U . . .
C58 C 0.9422(3) 0.7933(2) 0.75264(18) 0.0257(8) Uani 1 1 d . . . . .
C59 C 0.8402(3) 0.7395(3) 0.7166(2) 0.0355(9) Uani 1 1 d . . . . .
H59A H 0.7752 0.7392 0.7374 0.043 Uiso 1 1 calc R U . . .
C60 C 0.8327(4) 0.6866(3) 0.6509(2) 0.0461(12) Uani 1 1 d . . . . .
H60A H 0.7630 0.6497 0.6268 0.055 Uiso 1 1 calc R U . . .
C61 C 0.9254(4) 0.6874(3) 0.6203(2) 0.0451(11) Uani 1 1 d . . . . .
H61A H 0.9202 0.6504 0.5753 0.054 Uiso 1 1 calc R U . . .
C62 C 1.0260(4) 0.7412(3) 0.6543(2) 0.0477(12) Uani 1 1 d . . . . .
H62A H 1.0895 0.7423 0.6322 0.057 Uiso 1 1 calc R U . . .
C63 C 1.0357(4) 0.7939(3) 0.7206(2) 0.0386(10) Uani 1 1 d . . . . .
H63A H 1.1060 0.8302 0.7442 0.046 Uiso 1 1 calc R U . . .
C64 C 1.0935(3) 0.9159(2) 0.86975(17) 0.0211(7) Uani 1 1 d . . . . .
C65 C 1.1725(3) 0.8644(3) 0.8997(2) 0.0306(9) Uani 1 1 d . . . . .
H65A H 1.1479 0.8043 0.9076 0.037 Uiso 1 1 calc R U . . .
C66 C 1.2864(3) 0.9005(3) 0.9179(2) 0.0369(10) Uani 1 1 d . . . . .
H66A H 1.3403 0.8651 0.9379 0.044 Uiso 1 1 calc R U . . .
C67 C 1.3215(3) 0.9880(3) 0.9071(2) 0.0379(10) Uani 1 1 d . . . . .
H67A H 1.3998 1.0128 0.9198 0.045 Uiso 1 1 calc R U . . .
C68 C 1.2442(3) 1.0401(3) 0.8780(2) 0.0356(10) Uani 1 1 d . . . . .
H68A H 1.2692 1.1007 0.8711 0.043 Uiso 1 1 calc R U . . .
C69 C 1.1302(3) 1.0041(3) 0.85904(19) 0.0300(9) Uani 1 1 d . . . . .
H69A H 1.0770 1.0397 0.8387 0.036 Uiso 1 1 calc R 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
Mo1 C1 1.950(4) . ?
Mo1 C3 1.957(4) . ?
Mo1 C2 1.971(4) . ?
Mo1 P1 2.5741(12) . ?
Mo1 P3 2.5749(13) . ?
Mo1 P2 2.5763(14) . ?
C1 O1 1.182(4) . ?
C2 O2 1.160(4) . ?
C3 O3 1.175(4) . ?
B1 C18 1.645(5) . ?
B1 C28 1.649(5) . ?
B1 C4 1.664(5) . ?
B1 C11 1.676(5) . ?
C4 P1 1.844(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
P1 C8 1.871(4) . ?
P1 C5 1.877(4) . ?
C5 C7 1.529(5) . ?
C5 C6 1.531(5) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.529(5) . ?
C8 C10 1.534(5) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 P2 1.814(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
P2 C15' 1.868(4) . ?
P2 C15 1.868(4) . ?
P2 C12 1.880(4) . ?
C12 C14 1.523(5) . ?
C12 C13 1.524(5) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.496(7) . ?
C15 C17 1.557(10) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15' C16' 1.522(10) . ?
C15' C17' 1.549(13) . ?
C15' H15B 1.0000 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 P3 1.838(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
P3 C22 1.872(4) . ?
P3 C19 1.879(4) . ?
C19 C20 1.528(5) . ?
C19 C21 1.537(5) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.539(5) . ?
C22 C23 1.539(5) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
W1 C25 1.924(5) . ?
W1 C26 1.952(4) . ?
W1 C27 1.956(5) . ?
W1 C31 2.348(4) . ?
W1 C29 2.348(4) . ?
W1 C33 2.351(4) . ?
W1 C32 2.358(4) . ?
W1 C30 2.365(4) . ?
W1 C28 2.423(3) . ?
C25 O4 1.158(6) . ?
C26 O5 1.169(5) . ?
C27 O6 1.148(5) . ?
C28 C33 1.421(5) . ?
C28 C29 1.436(5) . ?
C29 C30 1.410(5) . ?
C29 H29A 1.0000 . ?
C30 C31 1.410(5) . ?
C30 H30A 1.0000 . ?
C31 C32 1.393(5) . ?
C31 H31A 1.0000 . ?
C32 C33 1.424(5) . ?
C32 H32A 1.0000 . ?
C33 H33A 1.0000 . ?
N1 P5 1.581(3) . ?
N1 P4 1.581(3) . ?
P4 C46 1.797(4) . ?
P4 C40 1.798(4) . ?
P4 C34 1.798(4) . ?
P5 C64 1.793(4) . ?
P5 C52 1.806(4) . ?
P5 C58 1.807(4) . ?
C34 C35 1.387(5) . ?
C34 C39 1.393(5) . ?
C35 C36 1.387(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.375(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.371(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.387(6) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.387(5) . ?
C40 C41 1.395(5) . ?
C41 C42 1.389(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.369(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.367(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.389(6) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.382(5) . ?
C46 C51 1.388(5) . ?
C47 C48 1.391(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.375(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.359(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.380(6) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.385(5) . ?
C52 C53 1.395(5) . ?
C53 C54 1.377(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.382(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.365(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.390(5) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C63 1.392(5) . ?
C58 C59 1.394(5) . ?
C59 C60 1.381(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.366(6) . ?
C60 H60A 0.9500 . ?
C61 C62 1.371(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.385(5) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C69 1.389(5) . ?
C64 C65 1.394(5) . ?
C65 C66 1.383(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.374(5) . ?
C66 H66A 0.9500 . ?
C67 C68 1.381(6) . ?
C67 H67A 0.9500 . ?
C68 C69 1.383(5) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?

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 C3 85.82(15) . . ?
C1 Mo1 C2 84.08(15) . . ?
C3 Mo1 C2 90.23(15) . . ?
C1 Mo1 P1 98.38(11) . . ?
C3 Mo1 P1 174.69(10) . . ?
C2 Mo1 P1 93.42(11) . . ?
C1 Mo1 P3 98.05(11) . . ?
C3 Mo1 P3 92.27(11) . . ?
C2 Mo1 P3 176.83(10) . . ?
P1 Mo1 P3 83.96(4) . . ?
C1 Mo1 P2 174.34(11) . . ?
C3 Mo1 P2 92.29(11) . . ?
C2 Mo1 P2 90.60(11) . . ?
P1 Mo1 P2 83.82(4) . . ?
P3 Mo1 P2 87.35(3) . . ?
O1 C1 Mo1 172.0(3) . . ?
O2 C2 Mo1 176.3(3) . . ?
O3 C3 Mo1 177.1(3) . . ?
C18 B1 C28 109.6(3) . . ?
C18 B1 C4 110.9(3) . . ?
C28 B1 C4 108.6(3) . . ?
C18 B1 C11 109.7(3) . . ?
C28 B1 C11 102.8(3) . . ?
C4 B1 C11 114.9(3) . . ?
B1 C4 P1 118.1(2) . . ?
B1 C4 H4A 107.8 . . ?
P1 C4 H4A 107.8 . . ?
B1 C4 H4B 107.8 . . ?
P1 C4 H4B 107.8 . . ?
H4A C4 H4B 107.1 . . ?
C4 P1 C8 106.36(16) . . ?
C4 P1 C5 101.13(16) . . ?
C8 P1 C5 106.38(17) . . ?
C4 P1 Mo1 111.78(11) . . ?
C8 P1 Mo1 112.08(12) . . ?
C5 P1 Mo1 118.01(12) . . ?
C7 C5 C6 110.0(3) . . ?
C7 C5 P1 115.5(3) . . ?
C6 C5 P1 116.6(3) . . ?
C7 C5 H5A 104.4 . . ?
C6 C5 H5A 104.4 . . ?
P1 C5 H5A 104.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 110.3(3) . . ?
C9 C8 P1 118.1(3) . . ?
C10 C8 P1 112.1(3) . . ?
C9 C8 H8A 105.0 . . ?
C10 C8 H8A 105.0 . . ?
P1 C8 H8A 105.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B1 C11 P2 115.4(2) . . ?
B1 C11 H11A 108.4 . . ?
P2 C11 H11A 108.4 . . ?
B1 C11 H11B 108.4 . . ?
P2 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C11 P2 C15' 104.58(18) . . ?
C11 P2 C15 104.58(18) . . ?
C11 P2 C12 103.20(17) . . ?
C15' P2 C12 104.3(2) . . ?
C15 P2 C12 104.3(2) . . ?
C11 P2 Mo1 110.90(12) . . ?
C15' P2 Mo1 116.80(15) . . ?
C15 P2 Mo1 116.80(15) . . ?
C12 P2 Mo1 115.62(13) . . ?
C14 C12 C13 110.1(3) . . ?
C14 C12 P2 113.9(3) . . ?
C13 C12 P2 117.0(3) . . ?
C14 C12 H12A 104.8 . . ?
C13 C12 H12A 104.8 . . ?
P2 C12 H12A 104.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 112.5(15) . . ?
C16 C15 P2 117.7(4) . . ?
C17 C15 P2 114.3(13) . . ?
C16 C15 H15A 103.4 . . ?
C17 C15 H15A 103.4 . . ?
P2 C15 H15A 103.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16' C15' C17' 110.7(18) . . ?
C16' C15' P2 118.6(5) . . ?
C17' C15' P2 109(2) . . ?
C16' C15' H15B 105.9 . . ?
C17' C15' H15B 105.9 . . ?
P2 C15' H15B 105.9 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
B1 C18 P3 116.8(2) . . ?
B1 C18 H18A 108.1 . . ?
P3 C18 H18A 108.1 . . ?
B1 C18 H18B 108.1 . . ?
P3 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C18 P3 C22 100.43(15) . . ?
C18 P3 C19 105.20(16) . . ?
C22 P3 C19 107.07(17) . . ?
C18 P3 Mo1 113.54(11) . . ?
C22 P3 Mo1 117.66(11) . . ?
C19 P3 Mo1 111.69(12) . . ?
C20 C19 C21 110.1(3) . . ?
C20 C19 P3 118.1(3) . . ?
C21 C19 P3 111.7(3) . . ?
C20 C19 H19A 105.3 . . ?
C21 C19 H19A 105.3 . . ?
P3 C19 H19A 105.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.0(3) . . ?
C24 C22 P3 116.4(3) . . ?
C23 C22 P3 115.6(2) . . ?
C24 C22 H22A 104.4 . . ?
C23 C22 H22A 104.4 . . ?
P3 C22 H22A 104.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 W1 C26 83.9(2) . . ?
C25 W1 C27 88.8(3) . . ?
C26 W1 C27 86.01(19) . . ?
C25 W1 C31 131.5(2) . . ?
C26 W1 C31 144.40(16) . . ?
C27 W1 C31 90.04(16) . . ?
C25 W1 C29 140.8(2) . . ?
C26 W1 C29 94.00(15) . . ?
C27 W1 C29 130.21(19) . . ?
C31 W1 C29 62.42(12) . . ?
C25 W1 C33 91.16(18) . . ?
C26 W1 C33 131.58(15) . . ?
C27 W1 C33 142.18(17) . . ?
C31 W1 C33 62.45(13) . . ?
C29 W1 C33 61.40(13) . . ?
C25 W1 C32 101.44(18) . . ?
C26 W1 C32 164.86(16) . . ?
C27 W1 C32 108.12(16) . . ?
C31 W1 C32 34.44(13) . . ?
C29 W1 C32 72.85(13) . . ?
C33 W1 C32 35.20(12) . . ?
C25 W1 C30 162.80(18) . . ?
C26 W1 C30 111.37(16) . . ?
C27 W1 C30 99.84(18) . . ?
C31 W1 C30 34.81(13) . . ?
C29 W1 C30 34.80(12) . . ?
C33 W1 C30 72.87(13) . . ?
C32 W1 C30 61.81(13) . . ?
C25 W1 C28 107.1(2) . . ?
C26 W1 C28 101.81(15) . . ?
C27 W1 C28 162.83(17) . . ?
C31 W1 C28 74.66(12) . . ?
C29 W1 C28 34.98(11) . . ?
C33 W1 C28 34.58(12) . . ?
C32 W1 C28 63.12(12) . . ?
C30 W1 C28 63.12(12) . . ?
O4 C25 W1 176.5(7) . . ?
O5 C26 W1 179.3(4) . . ?
O6 C27 W1 178.3(5) . . ?
C33 C28 C29 114.3(3) . . ?
C33 C28 B1 124.4(3) . . ?
C29 C28 B1 121.1(3) . . ?
C33 C28 W1 69.95(19) . . ?
C29 C28 W1 69.65(19) . . ?
B1 C28 W1 133.9(2) . . ?
C30 C29 C28 123.5(3) . . ?
C30 C29 W1 73.3(2) . . ?
C28 C29 W1 75.4(2) . . ?
C30 C29 H29A 118.0 . . ?
C28 C29 H29A 118.0 . . ?
W1 C29 H29A 118.0 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 W1 71.9(2) . . ?
C29 C30 W1 71.9(2) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
W1 C30 H30A 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 W1 73.2(2) . . ?
C30 C31 W1 73.3(2) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
W1 C31 H31A 119.9 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 W1 72.4(2) . . ?
C33 C32 W1 72.1(2) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
W1 C32 H32A 119.9 . . ?
C28 C33 C32 123.2(3) . . ?
C28 C33 W1 75.5(2) . . ?
C32 C33 W1 72.7(2) . . ?
C28 C33 H33A 118.1 . . ?
C32 C33 H33A 118.1 . . ?
W1 C33 H33A 118.1 . . ?
P5 N1 P4 140.3(2) . . ?
N1 P4 C46 107.67(16) . . ?
N1 P4 C40 114.30(16) . . ?
C46 P4 C40 107.88(18) . . ?
N1 P4 C34 112.80(17) . . ?
C46 P4 C34 105.52(16) . . ?
C40 P4 C34 108.20(18) . . ?
N1 P5 C64 108.06(16) . . ?
N1 P5 C52 112.70(16) . . ?
C64 P5 C52 106.84(16) . . ?
N1 P5 C58 113.70(16) . . ?
C64 P5 C58 106.69(16) . . ?
C52 P5 C58 108.46(17) . . ?
C35 C34 C39 119.5(4) . . ?
C35 C34 P4 119.4(3) . . ?
C39 C34 P4 120.7(3) . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 119.7(5) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C38 C39 C34 120.2(4) . . ?
C38 C39 H39A 119.9 . . ?
C34 C39 H39A 119.9 . . ?
C45 C40 C41 119.4(4) . . ?
C45 C40 P4 122.3(3) . . ?
C41 C40 P4 118.0(3) . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C43 C44 C45 120.5(4) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C40 C45 C44 119.6(4) . . ?
C40 C45 H45A 120.2 . . ?
C44 C45 H45A 120.2 . . ?
C47 C46 C51 119.2(4) . . ?
C47 C46 P4 120.0(3) . . ?
C51 C46 P4 120.6(3) . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 119.8(5) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C50 C49 C48 120.3(4) . . ?
C50 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C49 C50 C51 120.5(4) . . ?
C49 C50 H50A 119.7 . . ?
C51 C50 H50A 119.7 . . ?
C50 C51 C46 120.1(4) . . ?
C50 C51 H51A 120.0 . . ?
C46 C51 H51A 120.0 . . ?
C57 C52 C53 119.5(3) . . ?
C57 C52 P5 123.1(3) . . ?
C53 C52 P5 117.4(3) . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 H53A 120.3 . . ?
C52 C53 H53A 120.3 . . ?
C53 C54 C55 121.0(4) . . ?
C53 C54 H54A 119.5 . . ?
C55 C54 H54A 119.5 . . ?
C56 C55 C54 119.6(4) . . ?
C56 C55 H55A 120.2 . . ?
C54 C55 H55A 120.2 . . ?
C55 C56 C57 120.5(4) . . ?
C55 C56 H56A 119.7 . . ?
C57 C56 H56A 119.7 . . ?
C52 C57 C56 120.0(4) . . ?
C52 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C63 C58 C59 118.7(3) . . ?
C63 C58 P5 121.7(3) . . ?
C59 C58 P5 119.5(3) . . ?
C60 C59 C58 120.5(4) . . ?
C60 C59 H59A 119.7 . . ?
C58 C59 H59A 119.7 . . ?
C61 C60 C59 120.1(4) . . ?
C61 C60 H60A 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C60 C61 C62 120.4(4) . . ?
C60 C61 H61A 119.8 . . ?
C62 C61 H61A 119.8 . . ?
C61 C62 C63 120.5(4) . . ?
C61 C62 H62A 119.7 . . ?
C63 C62 H62A 119.7 . . ?
C62 C63 C58 119.8(4) . . ?
C62 C63 H63A 120.1 . . ?
C58 C63 H63A 120.1 . . ?
C69 C64 C65 119.4(3) . . ?
C69 C64 P5 119.9(3) . . ?
C65 C64 P5 120.4(3) . . ?
C66 C65 C64 120.3(4) . . ?
C66 C65 H65A 119.9 . . ?
C64 C65 H65A 119.9 . . ?
C67 C66 C65 119.7(4) . . ?
C67 C66 H66A 120.1 . . ?
C65 C66 H66A 120.1 . . ?
C66 C67 C68 120.7(4) . . ?
C66 C67 H67A 119.6 . . ?
C68 C67 H67A 119.6 . . ?
C67 C68 C69 119.9(4) . . ?
C67 C68 H68A 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C68 C69 C64 120.0(4) . . ?
C68 C69 H69A 120.0 . . ?
C64 C69 H69A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 B1 C4 P1 47.8(4) . . . . ?
C28 B1 C4 P1 168.3(2) . . . . ?
C11 B1 C4 P1 -77.3(3) . . . . ?
B1 C4 P1 C8 149.9(3) . . . . ?
B1 C4 P1 C5 -99.2(3) . . . . ?
B1 C4 P1 Mo1 27.3(3) . . . . ?
C4 P1 C5 C7 165.0(3) . . . . ?
C8 P1 C5 C7 -84.1(3) . . . . ?
Mo1 P1 C5 C7 42.8(3) . . . . ?
C4 P1 C5 C6 -63.5(3) . . . . ?
C8 P1 C5 C6 47.4(3) . . . . ?
Mo1 P1 C5 C6 174.3(2) . . . . ?
C4 P1 C8 C9 33.3(4) . . . . ?
C5 P1 C8 C9 -74.0(3) . . . . ?
Mo1 P1 C8 C9 155.7(3) . . . . ?
C4 P1 C8 C10 163.1(3) . . . . ?
C5 P1 C8 C10 55.9(3) . . . . ?
Mo1 P1 C8 C10 -74.4(3) . . . . ?
C18 B1 C11 P2 -90.8(3) . . . . ?
C28 B1 C11 P2 152.6(2) . . . . ?
C4 B1 C11 P2 34.8(4) . . . . ?
B1 C11 P2 C15' 167.3(3) . . . . ?
B1 C11 P2 C15 167.3(3) . . . . ?
B1 C11 P2 C12 -83.8(3) . . . . ?
B1 C11 P2 Mo1 40.6(3) . . . . ?
C11 P2 C12 C14 -158.1(3) . . . . ?
C15' P2 C12 C14 -49.1(3) . . . . ?
C15 P2 C12 C14 -49.1(3) . . . . ?
Mo1 P2 C12 C14 80.6(3) . . . . ?
C11 P2 C12 C13 -27.8(4) . . . . ?
C15' P2 C12 C13 81.3(4) . . . . ?
C15 P2 C12 C13 81.3(4) . . . . ?
Mo1 P2 C12 C13 -149.1(3) . . . . ?
C11 P2 C15 C16 49.3(5) . . . . ?
C12 P2 C15 C16 -58.8(5) . . . . ?
Mo1 P2 C15 C16 172.3(4) . . . . ?
C11 P2 C15 C17 -175.4(14) . . . . ?
C12 P2 C15 C17 76.5(14) . . . . ?
Mo1 P2 C15 C17 -52.4(14) . . . . ?
C11 P2 C15' C16' -47.1(7) . . . . ?
C12 P2 C15' C16' -155.2(7) . . . . ?
Mo1 P2 C15' C16' 75.9(7) . . . . ?
C11 P2 C15' C17' -175(2) . . . . ?
C12 P2 C15' C17' 77(2) . . . . ?
Mo1 P2 C15' C17' -52(2) . . . . ?
C28 B1 C18 P3 159.8(2) . . . . ?
C4 B1 C18 P3 -80.3(3) . . . . ?
C11 B1 C18 P3 47.6(3) . . . . ?
B1 C18 P3 C22 151.5(3) . . . . ?
B1 C18 P3 C19 -97.5(3) . . . . ?
B1 C18 P3 Mo1 25.0(3) . . . . ?
C18 P3 C19 C20 -26.1(3) . . . . ?
C22 P3 C19 C20 80.1(3) . . . . ?
Mo1 P3 C19 C20 -149.7(3) . . . . ?
C18 P3 C19 C21 -155.4(3) . . . . ?
C22 P3 C19 C21 -49.1(3) . . . . ?
Mo1 P3 C19 C21 81.0(3) . . . . ?
C18 P3 C22 C24 -172.7(3) . . . . ?
C19 P3 C22 C24 77.7(3) . . . . ?
Mo1 P3 C22 C24 -49.0(3) . . . . ?
C18 P3 C22 C23 55.9(3) . . . . ?
C19 P3 C22 C23 -53.7(3) . . . . ?
Mo1 P3 C22 C23 179.6(2) . . . . ?
C18 B1 C28 C33 138.0(3) . . . . ?
C4 B1 C28 C33 16.7(5) . . . . ?
C11 B1 C28 C33 -105.4(4) . . . . ?
C18 B1 C28 C29 -47.7(4) . . . . ?
C4 B1 C28 C29 -169.0(3) . . . . ?
C11 B1 C28 C29 68.9(4) . . . . ?
C18 B1 C28 W1 43.3(4) . . . . ?
C4 B1 C28 W1 -78.0(4) . . . . ?
C11 B1 C28 W1 159.9(2) . . . . ?
C33 C28 C29 C30 2.6(5) . . . . ?
B1 C28 C29 C30 -172.2(3) . . . . ?
W1 C28 C29 C30 58.0(3) . . . . ?
C33 C28 C29 W1 -55.4(3) . . . . ?
B1 C28 C29 W1 129.8(3) . . . . ?
C28 C29 C30 C31 -2.8(6) . . . . ?
W1 C29 C30 C31 56.1(3) . . . . ?
C28 C29 C30 W1 -59.0(3) . . . . ?
C29 C30 C31 C32 2.5(5) . . . . ?
W1 C30 C31 C32 58.6(3) . . . . ?
C29 C30 C31 W1 -56.1(3) . . . . ?
C30 C31 C32 C33 -2.1(5) . . . . ?
W1 C31 C32 C33 56.5(3) . . . . ?
C30 C31 C32 W1 -58.6(3) . . . . ?
C29 C28 C33 C32 -2.2(5) . . . . ?
B1 C28 C33 C32 172.4(3) . . . . ?
W1 C28 C33 C32 -57.4(3) . . . . ?
C29 C28 C33 W1 55.2(3) . . . . ?
B1 C28 C33 W1 -130.1(3) . . . . ?
C31 C32 C33 C28 2.1(5) . . . . ?
W1 C32 C33 C28 58.7(3) . . . . ?
C31 C32 C33 W1 -56.6(3) . . . . ?
P5 N1 P4 C46 149.9(3) . . . . ?
P5 N1 P4 C40 30.1(4) . . . . ?
P5 N1 P4 C34 -94.1(3) . . . . ?
P4 N1 P5 C64 -171.1(3) . . . . ?
P4 N1 P5 C52 -53.3(4) . . . . ?
P4 N1 P5 C58 70.7(3) . . . . ?
N1 P4 C34 C35 -18.5(4) . . . . ?
C46 P4 C34 C35 98.7(3) . . . . ?
C40 P4 C34 C35 -146.0(3) . . . . ?
N1 P4 C34 C39 168.4(3) . . . . ?
C46 P4 C34 C39 -74.3(3) . . . . ?
C40 P4 C34 C39 40.9(4) . . . . ?
C39 C34 C35 C36 0.6(6) . . . . ?
P4 C34 C35 C36 -172.5(3) . . . . ?
C34 C35 C36 C37 0.3(7) . . . . ?
C35 C36 C37 C38 -1.4(8) . . . . ?
C36 C37 C38 C39 1.6(7) . . . . ?
C37 C38 C39 C34 -0.7(7) . . . . ?
C35 C34 C39 C38 -0.4(6) . . . . ?
P4 C34 C39 C38 172.6(3) . . . . ?
N1 P4 C40 C45 -97.0(3) . . . . ?
C46 P4 C40 C45 143.3(3) . . . . ?
C34 P4 C40 C45 29.6(4) . . . . ?
N1 P4 C40 C41 76.3(3) . . . . ?
C46 P4 C40 C41 -43.4(3) . . . . ?
C34 P4 C40 C41 -157.1(3) . . . . ?
C45 C40 C41 C42 1.9(6) . . . . ?
P4 C40 C41 C42 -171.6(3) . . . . ?
C40 C41 C42 C43 -0.8(7) . . . . ?
C41 C42 C43 C44 -1.3(7) . . . . ?
C42 C43 C44 C45 2.3(7) . . . . ?
C41 C40 C45 C44 -0.9(6) . . . . ?
P4 C40 C45 C44 172.3(3) . . . . ?
C43 C44 C45 C40 -1.1(6) . . . . ?
N1 P4 C46 C47 18.0(4) . . . . ?
C40 P4 C46 C47 141.8(3) . . . . ?
C34 P4 C46 C47 -102.7(3) . . . . ?
N1 P4 C46 C51 -167.6(3) . . . . ?
C40 P4 C46 C51 -43.8(3) . . . . ?
C34 P4 C46 C51 71.7(3) . . . . ?
C51 C46 C47 C48 -0.3(6) . . . . ?
P4 C46 C47 C48 174.2(3) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C47 C48 C49 C50 -1.1(7) . . . . ?
C48 C49 C50 C51 0.7(7) . . . . ?
C49 C50 C51 C46 -0.1(6) . . . . ?
C47 C46 C51 C50 -0.1(6) . . . . ?
P4 C46 C51 C50 -174.5(3) . . . . ?
N1 P5 C52 C57 130.8(3) . . . . ?
C64 P5 C52 C57 -110.7(3) . . . . ?
C58 P5 C52 C57 4.0(4) . . . . ?
N1 P5 C52 C53 -49.4(3) . . . . ?
C64 P5 C52 C53 69.1(3) . . . . ?
C58 P5 C52 C53 -176.2(3) . . . . ?
C57 C52 C53 C54 -1.3(6) . . . . ?
P5 C52 C53 C54 178.9(3) . . . . ?
C52 C53 C54 C55 -0.5(6) . . . . ?
C53 C54 C55 C56 2.0(7) . . . . ?
C54 C55 C56 C57 -1.7(6) . . . . ?
C53 C52 C57 C56 1.6(6) . . . . ?
P5 C52 C57 C56 -178.6(3) . . . . ?
C55 C56 C57 C52 -0.1(6) . . . . ?
N1 P5 C58 C63 111.9(3) . . . . ?
C64 P5 C58 C63 -7.1(4) . . . . ?
C52 P5 C58 C63 -121.9(3) . . . . ?
N1 P5 C58 C59 -65.1(3) . . . . ?
C64 P5 C58 C59 175.8(3) . . . . ?
C52 P5 C58 C59 61.1(3) . . . . ?
C63 C58 C59 C60 1.0(6) . . . . ?
P5 C58 C59 C60 178.2(3) . . . . ?
C58 C59 C60 C61 -0.6(7) . . . . ?
C59 C60 C61 C62 -0.6(7) . . . . ?
C60 C61 C62 C63 1.4(7) . . . . ?
C61 C62 C63 C58 -1.0(7) . . . . ?
C59 C58 C63 C62 -0.2(6) . . . . ?
P5 C58 C63 C62 -177.3(3) . . . . ?
N1 P5 C64 C69 -29.8(3) . . . . ?
C52 P5 C64 C69 -151.3(3) . . . . ?
C58 P5 C64 C69 92.8(3) . . . . ?
N1 P5 C64 C65 156.3(3) . . . . ?
C52 P5 C64 C65 34.8(3) . . . . ?
C58 P5 C64 C65 -81.1(3) . . . . ?
C69 C64 C65 C66 -0.6(6) . . . . ?
P5 C64 C65 C66 173.3(3) . . . . ?
C64 C65 C66 C67 0.7(6) . . . . ?
C65 C66 C67 C68 -0.2(6) . . . . ?
C66 C67 C68 C69 -0.5(6) . . . . ?
C67 C68 C69 C64 0.6(6) . . . . ?
C65 C64 C69 C68 0.0(5) . . . . ?
P5 C64 C69 C68 -174.0(3) . . . . ?

_refine_diff_density_max         1.147
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.104

# start Validation Reply Form
_vrf_PLAT213_16177z              
;
PROBLEM: Atom C16? has ADP max/min Ratio ..... 5.4 prolat
RESPONSE: ... This atom is part of a disordered isopropyl group.
;
_vrf_PLAT919_16177z              
;
PROBLEM: Reflection # Likely Affected by the Beamstop ... 1 Check
RESPONSE: ... Perhaps, but this was included in the refinement.
;
# end Validation Reply Form

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_16183zz
_database_code_depnum_ccdc_archive 'CCDC 1824318'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            16183zz
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H53 B Cr O6 P3 W, C36 H30 N P2'
_chemical_formula_sum            'C69 H83 B Cr N O6 P5 W'
_chemical_formula_weight         1423.87

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'
B B 0.0013 0.0007 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   12.069(3)
_cell_length_b                   14.458(4)
_cell_length_c                   19.962(5)
_cell_angle_alpha                100.665(3)
_cell_angle_beta                 99.911(3)
_cell_angle_gamma                95.693(3)
_cell_volume                     3340.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    2.053
_shelx_estimated_absorpt_T_min   0.458
_shelx_estimated_absorpt_T_max   0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2012/1 (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester University'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39359
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.447
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15148
_reflns_number_gt                13717
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0245P)²+2.1942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15148
_refine_ls_number_parameters     782
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.031
_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
Cr1 Cr 0.28117(3) 0.28287(2) 0.75943(2) 0.01660(7) Uani 1 1 d . . . . .
C1 C 0.34979(19) 0.29515(16) 0.85000(12) 0.0235(5) Uani 1 1 d . . . . .
O1 O 0.38740(16) 0.28795(13) 0.90678(9) 0.0364(4) Uani 1 1 d . . . . .
C2 C 0.3332(2) 0.16718(16) 0.75062(12) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.36630(17) 0.09438(12) 0.75099(10) 0.0391(4) Uani 1 1 d . . . . .
C3 C 0.1558(2) 0.23331(16) 0.78702(12) 0.0240(5) Uani 1 1 d . . . . .
O3 O 0.08044(15) 0.20063(13) 0.80910(10) 0.0379(4) Uani 1 1 d . . . . .
B1 B 0.2661(2) 0.43614(17) 0.62992(12) 0.0182(5) Uani 1 1 d . . . . .
C4 C 0.39470(18) 0.40376(15) 0.64090(11) 0.0191(4) Uani 1 1 d . . . . .
H4A H 0.4500 0.4595 0.6418 0.023 Uiso 1 1 calc R U . . .
H4B H 0.3986 0.3549 0.5998 0.023 Uiso 1 1 calc R U . . .
P1 P 0.44060(5) 0.35623(4) 0.71947(3) 0.01797(11) Uani 1 1 d . . . . .
C5 C 0.53113(19) 0.46448(16) 0.77787(12) 0.0249(5) Uani 1 1 d D . . . .
H5A H 0.4818 0.5161 0.7771 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6374(2) 0.5022(2) 0.75328(14) 0.0361(6) Uani 1 1 d D . . . .
H6A H 0.6675 0.5660 0.7807 0.054 Uiso 1 1 calc R U . . .
H6B H 0.6173 0.5049 0.7040 0.054 Uiso 1 1 calc R U . . .
H6C H 0.6950 0.4597 0.7594 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5625(2) 0.45959(19) 0.85460(12) 0.0333(6) Uani 1 1 d D . . . .
H7A H 0.5976 0.5224 0.8818 0.050 Uiso 1 1 calc R U . . .
H7B H 0.6162 0.4137 0.8600 0.050 Uiso 1 1 calc R U . . .
H7C H 0.4939 0.4396 0.8711 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5411(2) 0.26940(17) 0.69652(12) 0.0250(5) Uani 1 1 d D . . . .
H8A H 0.4916 0.2080 0.6742 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6140(2) 0.2889(2) 0.64369(15) 0.0383(6) Uani 1 1 d D . . . .
H9A H 0.6549 0.2347 0.6319 0.057 Uiso 1 1 calc R U . . .
H9B H 0.6687 0.3462 0.6638 0.057 Uiso 1 1 calc R U . . .
H9C H 0.5651 0.2983 0.6016 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6148(2) 0.2497(2) 0.76147(14) 0.0353(6) Uani 1 1 d D . . . .
H10A H 0.6491 0.1919 0.7489 0.053 Uiso 1 1 calc R U . . .
H10B H 0.5676 0.2412 0.7958 0.053 Uiso 1 1 calc R U . . .
H10C H 0.6748 0.3034 0.7813 0.053 Uiso 1 1 calc R U . . .
C11 C 0.16013(19) 0.34614(15) 0.60249(11) 0.0203(4) Uani 1 1 d . . . . .
H11A H 0.1463 0.3287 0.5511 0.024 Uiso 1 1 calc R U . . .
H11B H 0.0902 0.3676 0.6159 0.024 Uiso 1 1 calc R U . . .
P2 P 0.18822(5) 0.24133(4) 0.63755(3) 0.02070(12) Uani 1 1 d . . . . .
C12 C 0.2702(2) 0.17817(17) 0.57499(12) 0.0290(5) Uani 1 1 d D . . . .
H12A H 0.3518 0.2030 0.5951 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2502(3) 0.1987(2) 0.50157(13) 0.0430(7) Uani 1 1 d D . . . .
H13A H 0.2994 0.1646 0.4743 0.064 Uiso 1 1 calc R U . . .
H13B H 0.2679 0.2671 0.5043 0.064 Uiso 1 1 calc R U . . .
H13C H 0.1706 0.1776 0.4791 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2612(3) 0.07143(18) 0.57060(15) 0.0427(7) Uani 1 1 d D . . . .
H14A H 0.3218 0.0464 0.5487 0.064 Uiso 1 1 calc R U . . .
H14B H 0.1872 0.0408 0.5428 0.064 Uiso 1 1 calc R U . . .
H14C H 0.2689 0.0583 0.6175 0.064 Uiso 1 1 calc R U . . .
C15 C 0.0456(2) 0.16849(18) 0.61962(15) 0.0362(6) Uani 0.863(6) 1 d D U P A 1
H15A H 0.0004 0.2068 0.6490 0.043 Uiso 0.863(6) 1 calc R U P A 1
C16 C -0.0216(3) 0.1536(2) 0.54635(18) 0.0478(11) Uani 0.863(6) 1 d D U P A 1
H16A H -0.1003 0.1277 0.5450 0.072 Uiso 0.863(6) 1 calc R U P A 1
H16B H 0.0121 0.1091 0.5151 0.072 Uiso 0.863(6) 1 calc R U P A 1
H16C H -0.0202 0.2145 0.5314 0.072 Uiso 0.863(6) 1 calc R U P A 1
C17 C 0.0454(7) 0.0739(5) 0.6448(6) 0.0447(15) Uani 0.863(6) 1 d D U P A 1
H17A H -0.0332 0.0447 0.6401 0.067 Uiso 0.863(6) 1 d R U P A 1
H17B H 0.0832 0.0868 0.6937 0.067 Uiso 0.863(6) 1 d R U P A 1
H17C H 0.0857 0.0305 0.6171 0.067 Uiso 0.863(6) 1 d R U P A 1
C15' C 0.0456(2) 0.16849(18) 0.61962(15) 0.0362(6) Uani 0.137(6) 1 d D U P A 2
H15B H 0.0386 0.1372 0.5697 0.043 Uiso 0.137(6) 1 calc R U P A 2
C16' C -0.0644(13) 0.2100(14) 0.6178(15) 0.054(7) Uani 0.137(6) 1 d D U P A 2
H16D H -0.1272 0.1622 0.5907 0.082 Uiso 0.137(6) 1 calc R U P A 2
H16E H -0.0605 0.2655 0.5962 0.082 Uiso 0.137(6) 1 calc R U P A 2
H16F H -0.0770 0.2292 0.6653 0.082 Uiso 0.137(6) 1 calc R U P A 2
C17' C 0.034(5) 0.082(4) 0.654(4) 0.0447(15) Uani 0.137(6) 1 d D U P A 2
H17D H -0.0205 0.0334 0.6195 0.067 Uiso 0.137(6) 1 d R U P A 2
H17E H 0.0071 0.0923 0.6979 0.067 Uiso 0.137(6) 1 d R U P A 2
H17F H 0.1082 0.0598 0.6607 0.067 Uiso 0.137(6) 1 d R U P A 2
C18 C 0.24645(18) 0.50239(14) 0.70191(11) 0.0182(4) Uani 1 1 d . . . . .
H18A H 0.1840 0.5397 0.6901 0.022 Uiso 1 1 calc R U . . .
H18B H 0.3161 0.5480 0.7224 0.022 Uiso 1 1 calc R U . . .
P3 P 0.21231(5) 0.43685(4) 0.76789(3) 0.01772(11) Uani 1 1 d . . . . .
C19 C 0.05271(19) 0.42546(17) 0.75722(12) 0.0255(5) Uani 1 1 d D . . . .
H19A H 0.0238 0.3626 0.7253 0.031 Uiso 1 1 calc R U . . .
C20 C -0.0078(2) 0.49787(19) 0.72291(14) 0.0333(6) Uani 1 1 d D . . . .
H20A H -0.0894 0.4859 0.7222 0.050 Uiso 1 1 calc R U . . .
H20B H 0.0049 0.4919 0.6752 0.050 Uiso 1 1 calc R U . . .
H20C H 0.0224 0.5622 0.7494 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0125(2) 0.4183(2) 0.82508(14) 0.0369(6) Uani 1 1 d D . . . .
H21A H -0.0687 0.3944 0.8148 0.055 Uiso 1 1 calc R U . . .
H21B H 0.0257 0.4813 0.8557 0.055 Uiso 1 1 calc R U . . .
H21C H 0.0549 0.3748 0.8481 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2711(2) 0.53023(15) 0.84830(11) 0.0233(5) Uani 1 1 d D . . . .
H22A H 0.3533 0.5448 0.8469 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2251(2) 0.62603(16) 0.84988(13) 0.0289(5) Uani 1 1 d D . . . .
H23A H 0.2715 0.6739 0.8884 0.043 Uiso 1 1 calc R U . . .
H23B H 0.1463 0.6191 0.8564 0.043 Uiso 1 1 calc R U . . .
H23C H 0.2283 0.6461 0.8059 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2710(2) 0.50026(18) 0.91805(12) 0.0344(6) Uani 1 1 d D . . . .
H24A H 0.3295 0.5421 0.9541 0.052 Uiso 1 1 calc R U . . .
H24B H 0.2870 0.4345 0.9140 0.052 Uiso 1 1 calc R U . . .
H24C H 0.1965 0.5050 0.9306 0.052 Uiso 1 1 calc R U . . .
W1 W 0.31780(2) 0.65664(2) 0.56053(2) 0.02219(3) Uani 1 1 d . . . . .
C25 C 0.4783(3) 0.6774(3) 0.5977(2) 0.0759(13) Uani 1 1 d . . . . .
O4 O 0.5743(2) 0.6869(3) 0.6212(3) 0.173(2) Uani 1 1 d . . . . .
C26 C 0.3095(2) 0.7273(2) 0.65260(14) 0.0389(6) Uani 1 1 d . . . . .
O5 O 0.3049(2) 0.76830(19) 0.70755(11) 0.0689(7) Uani 1 1 d . . . . .
C27 C 0.3306(3) 0.7796(2) 0.53325(15) 0.0546(9) Uani 1 1 d . . . . .
O6 O 0.3371(3) 0.85085(16) 0.51488(13) 0.0986(12) Uani 1 1 d . . . . .
C28 C 0.25240(18) 0.49550(15) 0.56679(11) 0.0197(4) Uani 1 1 d . . . . .
C29 C 0.15787(19) 0.54698(16) 0.55448(12) 0.0229(5) Uani 1 1 d . . . . .
H29A H 0.1115 0.5592 0.5914 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1348(2) 0.59035(17) 0.49644(13) 0.0288(5) Uani 1 1 d . . . . .
H30A H 0.0725 0.6310 0.4927 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2104(2) 0.58757(17) 0.44978(12) 0.0292(5) Uani 1 1 d . . . . .
H31A H 0.2011 0.6259 0.4128 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3051(2) 0.53892(17) 0.45956(12) 0.0274(5) Uani 1 1 d . . . . .
H32A H 0.3632 0.5426 0.4297 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3252(2) 0.49517(15) 0.51813(11) 0.0236(5) Uani 1 1 d . . . . .
H33A H 0.3994 0.4706 0.5288 0.028 Uiso 1 1 calc R U . . .
N1 N 0.87102(15) 0.94753(13) 0.83765(10) 0.0224(4) Uani 1 1 d . . . . .
P4 P 0.74270(5) 0.96542(4) 0.82815(3) 0.01922(11) Uani 1 1 d . . . . .
P5 P 0.94584(5) 0.86387(4) 0.83728(3) 0.01769(11) Uani 1 1 d . . . . .
C34 C 0.6847(2) 0.97209(16) 0.74043(12) 0.0242(5) Uani 1 1 d . . . . .
C35 C 0.7577(2) 0.9889(2) 0.69646(13) 0.0358(6) Uani 1 1 d . . . . .
H35A H 0.8370 0.9892 0.7108 0.043 Uiso 1 1 calc R U . . .
C36 C 0.7147(3) 1.0053(2) 0.63141(14) 0.0469(7) Uani 1 1 d . . . . .
H36A H 0.7651 1.0181 0.6015 0.056 Uiso 1 1 calc R U . . .
C37 C 0.6005(3) 1.0034(2) 0.60977(14) 0.0475(8) Uani 1 1 d . . . . .
H37A H 0.5719 1.0145 0.5650 0.057 Uiso 1 1 calc R U . . .
C38 C 0.5270(3) 0.9854(2) 0.65274(14) 0.0438(7) Uani 1 1 d . . . . .
H38A H 0.4476 0.9833 0.6373 0.053 Uiso 1 1 calc R U . . .
C39 C 0.5684(2) 0.9704(2) 0.71851(13) 0.0352(6) Uani 1 1 d . . . . .
H39A H 0.5177 0.9590 0.7485 0.042 Uiso 1 1 calc R U . . .
C40 C 0.65013(18) 0.87964(16) 0.85466(13) 0.0250(5) Uani 1 1 d . . . . .
C41 C 0.6523(2) 0.8861(2) 0.92514(14) 0.0338(6) Uani 1 1 d . . . . .
H41A H 0.6943 0.9397 0.9578 0.041 Uiso 1 1 calc R U . . .
C42 C 0.5933(2) 0.8146(2) 0.94797(17) 0.0445(7) Uani 1 1 d . . . . .
H42A H 0.5957 0.8187 0.9963 0.053 Uiso 1 1 calc R U . . .
C43 C 0.5314(2) 0.7381(2) 0.90077(19) 0.0490(8) Uani 1 1 d . . . . .
H43A H 0.4920 0.6887 0.9166 0.059 Uiso 1 1 calc R U . . .
C44 C 0.5259(2) 0.7322(2) 0.83066(19) 0.0480(8) Uani 1 1 d . . . . .
H44A H 0.4808 0.6799 0.7983 0.058 Uiso 1 1 calc R U . . .
C45 C 0.5858(2) 0.80213(18) 0.80701(15) 0.0348(6) Uani 1 1 d . . . . .
H45A H 0.5831 0.7973 0.7586 0.042 Uiso 1 1 calc R U . . .
C46 C 0.73925(19) 1.08047(16) 0.88000(11) 0.0232(5) Uani 1 1 d . . . . .
C47 C 0.8375(2) 1.14439(19) 0.90195(16) 0.0418(7) Uani 1 1 d . . . . .
H47A H 0.9078 1.1256 0.8933 0.050 Uiso 1 1 calc R U . . .
C48 C 0.8334(3) 1.2362(2) 0.93677(18) 0.0559(9) Uani 1 1 d . . . . .
H48A H 0.9010 1.2802 0.9520 0.067 Uiso 1 1 calc R U . . .
C49 C 0.7320(3) 1.2634(2) 0.94920(14) 0.0485(8) Uani 1 1 d . . . . .
H49A H 0.7295 1.3263 0.9729 0.058 Uiso 1 1 calc R U . . .
C50 C 0.6347(3) 1.2007(2) 0.92774(14) 0.0427(7) Uani 1 1 d . . . . .
H50A H 0.5648 1.2200 0.9369 0.051 Uiso 1 1 calc R U . . .
C51 C 0.6367(2) 1.1090(2) 0.89270(14) 0.0345(6) Uani 1 1 d . . . . .
H51A H 0.5685 1.0657 0.8774 0.041 Uiso 1 1 calc R U . . .
C52 C 0.91165(18) 0.78620(15) 0.89383(11) 0.0209(4) Uani 1 1 d . . . . .
C53 C 0.9036(2) 0.82796(18) 0.96131(13) 0.0312(5) Uani 1 1 d . . . . .
H53A H 0.9183 0.8951 0.9763 0.037 Uiso 1 1 calc R U . . .
C54 C 0.8742(3) 0.7723(2) 1.00654(14) 0.0425(7) Uani 1 1 d . . . . .
H54A H 0.8681 0.8010 1.0523 0.051 Uiso 1 1 calc R U . . .
C55 C 0.8538(2) 0.6747(2) 0.98476(16) 0.0446(7) Uani 1 1 d . . . . .
H55A H 0.8326 0.6364 1.0156 0.054 Uiso 1 1 calc R U . . .
C56 C 0.8638(2) 0.6324(2) 0.91893(16) 0.0422(7) Uani 1 1 d . . . . .
H56A H 0.8507 0.5652 0.9047 0.051 Uiso 1 1 calc R U . . .
C57 C 0.8930(2) 0.68771(17) 0.87318(14) 0.0309(5) Uani 1 1 d . . . . .
H57A H 0.9004 0.6584 0.8278 0.037 Uiso 1 1 calc R U . . .
C58 C 0.93799(19) 0.79269(16) 0.75217(11) 0.0224(5) Uani 1 1 d . . . . .
C59 C 0.8358(2) 0.73854(18) 0.71649(14) 0.0336(6) Uani 1 1 d . . . . .
H59A H 0.7711 0.7388 0.7377 0.040 Uiso 1 1 calc R U . . .
C60 C 0.8274(2) 0.6847(2) 0.65078(14) 0.0419(7) Uani 1 1 d . . . . .
H60A H 0.7575 0.6475 0.6271 0.050 Uiso 1 1 calc R U . . .
C61 C 0.9202(3) 0.6847(2) 0.61957(13) 0.0411(7) Uani 1 1 d . . . . .
H61A H 0.9146 0.6470 0.5745 0.049 Uiso 1 1 calc R U . . .
C62 C 1.0208(3) 0.7387(2) 0.65309(14) 0.0448(7) Uani 1 1 d . . . . .
H62A H 1.0841 0.7395 0.6307 0.054 Uiso 1 1 calc R U . . .
C63 C 1.0309(2) 0.7924(2) 0.71946(13) 0.0348(6) Uani 1 1 d . . . . .
H63A H 1.1014 0.8290 0.7427 0.042 Uiso 1 1 calc R U . . .
C64 C 1.09134(18) 0.91466(15) 0.86823(11) 0.0189(4) Uani 1 1 d . . . . .
C65 C 1.16933(19) 0.86205(16) 0.89784(13) 0.0266(5) Uani 1 1 d . . . . .
H65A H 1.1440 0.8020 0.9068 0.032 Uiso 1 1 calc R U . . .
C66 C 1.2837(2) 0.89693(19) 0.91436(14) 0.0342(6) Uani 1 1 d . . . . .
H66A H 1.3371 0.8607 0.9343 0.041 Uiso 1 1 calc R U . . .
C67 C 1.3199(2) 0.9845(2) 0.90180(14) 0.0360(6) Uani 1 1 d . . . . .
H67A H 1.3986 1.0080 0.9125 0.043 Uiso 1 1 calc R U . . .
C68 C 1.2426(2) 1.03852(19) 0.87372(14) 0.0346(6) Uani 1 1 d . . . . .
H68A H 1.2681 1.0994 0.8663 0.042 Uiso 1 1 calc R U . . .
C69 C 1.1285(2) 1.00340(17) 0.85656(12) 0.0271(5) Uani 1 1 d . . . . .
H69A H 1.0753 1.0399 0.8368 0.033 Uiso 1 1 calc R 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
Cr1 C3 1.823(2) . ?
Cr1 C1 1.823(2) . ?
Cr1 C2 1.833(2) . ?
Cr1 P1 2.4291(8) . ?
Cr1 P2 2.4340(8) . ?
Cr1 P3 2.4396(8) . ?
C1 O1 1.174(3) . ?
C2 O2 1.163(3) . ?
C3 O3 1.173(3) . ?
B1 C18 1.641(3) . ?
B1 C28 1.646(3) . ?
B1 C4 1.656(3) . ?
B1 C11 1.671(3) . ?
C4 P1 1.848(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
P1 C8 1.880(2) . ?
P1 C5 1.884(2) . ?
C5 C7 1.530(3) . ?
C5 C6 1.536(3) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.531(3) . ?
C8 C9 1.532(3) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 P2 1.821(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
P2 C15' 1.867(3) . ?
P2 C15 1.867(3) . ?
P2 C12 1.885(2) . ?
C12 C14 1.521(3) . ?
C12 C13 1.532(3) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.511(4) . ?
C15 C17 1.542(4) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15' C16' 1.508(12) . ?
C15' C17' 1.541(14) . ?
C15' H15B 1.0000 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 P3 1.837(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
P3 C22 1.876(2) . ?
P3 C19 1.888(2) . ?
C19 C20 1.531(3) . ?
C19 C21 1.532(3) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.533(3) . ?
C22 C23 1.539(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
W1 C25 1.924(3) . ?
W1 C27 1.952(3) . ?
W1 C26 1.954(3) . ?
W1 C29 2.344(2) . ?
W1 C31 2.346(2) . ?
W1 C33 2.347(2) . ?
W1 C32 2.357(2) . ?
W1 C30 2.364(2) . ?
W1 C28 2.417(2) . ?
C25 O4 1.157(4) . ?
C26 O5 1.160(3) . ?
C27 O6 1.156(3) . ?
C28 C33 1.417(3) . ?
C28 C29 1.434(3) . ?
C29 C30 1.416(3) . ?
C29 H29A 1.0000 . ?
C30 C31 1.410(4) . ?
C30 H30A 1.0000 . ?
C31 C32 1.404(4) . ?
C31 H31A 1.0000 . ?
C32 C33 1.426(3) . ?
C32 H32A 1.0000 . ?
C33 H33A 1.0000 . ?
N1 P5 1.5793(19) . ?
N1 P4 1.5805(19) . ?
P4 C34 1.794(2) . ?
P4 C46 1.798(2) . ?
P4 C40 1.799(2) . ?
P5 C64 1.791(2) . ?
P5 C58 1.798(2) . ?
P5 C52 1.801(2) . ?
C34 C35 1.381(3) . ?
C34 C39 1.392(3) . ?
C35 C36 1.385(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.368(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.374(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.387(4) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.388(3) . ?
C40 C45 1.393(3) . ?
C41 C42 1.387(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.370(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.376(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.384(4) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.380(4) . ?
C46 C51 1.391(3) . ?
C47 C48 1.390(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.371(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.363(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.385(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.391(3) . ?
C52 C53 1.394(3) . ?
C53 C54 1.383(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.382(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.374(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.387(4) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C63 1.392(3) . ?
C58 C59 1.393(3) . ?
C59 C60 1.378(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.372(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.368(4) . ?
C61 H61A 0.9500 . ?
C62 C63 1.384(4) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C65 1.390(3) . ?
C64 C69 1.391(3) . ?
C65 C66 1.382(3) . ?
C65 H65A 0.9500 . ?
C66 C67 1.379(4) . ?
C66 H66A 0.9500 . ?
C67 C68 1.386(4) . ?
C67 H67A 0.9500 . ?
C68 C69 1.381(3) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?

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
C3 Cr1 C1 84.56(10) . . ?
C3 Cr1 C2 90.21(10) . . ?
C1 Cr1 C2 82.67(10) . . ?
C3 Cr1 P1 176.19(7) . . ?
C1 Cr1 P1 97.73(7) . . ?
C2 Cr1 P1 93.10(7) . . ?
C3 Cr1 P2 92.21(8) . . ?
C1 Cr1 P2 171.54(7) . . ?
C2 Cr1 P2 89.54(8) . . ?
P1 Cr1 P2 85.94(3) . . ?
C3 Cr1 P3 90.67(7) . . ?
C1 Cr1 P3 98.69(7) . . ?
C2 Cr1 P3 178.45(7) . . ?
P1 Cr1 P3 85.98(2) . . ?
P2 Cr1 P3 89.15(2) . . ?
O1 C1 Cr1 169.3(2) . . ?
O2 C2 Cr1 174.2(2) . . ?
O3 C3 Cr1 175.0(2) . . ?
C18 B1 C28 110.13(17) . . ?
C18 B1 C4 110.45(17) . . ?
C28 B1 C4 108.73(17) . . ?
C18 B1 C11 109.22(17) . . ?
C28 B1 C11 103.40(17) . . ?
C4 B1 C11 114.67(17) . . ?
B1 C4 P1 116.83(14) . . ?
B1 C4 H4A 108.1 . . ?
P1 C4 H4A 108.1 . . ?
B1 C4 H4B 108.1 . . ?
P1 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C4 P1 C8 106.56(10) . . ?
C4 P1 C5 100.50(10) . . ?
C8 P1 C5 106.06(11) . . ?
C4 P1 Cr1 112.17(7) . . ?
C8 P1 Cr1 111.87(8) . . ?
C5 P1 Cr1 118.51(8) . . ?
C7 C5 C6 109.5(2) . . ?
C7 C5 P1 115.60(17) . . ?
C6 C5 P1 116.32(17) . . ?
C7 C5 H5A 104.7 . . ?
C6 C5 H5A 104.7 . . ?
P1 C5 H5A 104.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 110.5(2) . . ?
C10 C8 P1 111.69(16) . . ?
C9 C8 P1 117.72(16) . . ?
C10 C8 H8A 105.3 . . ?
C9 C8 H8A 105.3 . . ?
P1 C8 H8A 105.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B1 C11 P2 113.39(14) . . ?
B1 C11 H11A 108.9 . . ?
P2 C11 H11A 108.9 . . ?
B1 C11 H11B 108.9 . . ?
P2 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 P2 C15' 103.67(11) . . ?
C11 P2 C15 103.67(11) . . ?
C11 P2 C12 102.56(11) . . ?
C15' P2 C12 105.81(12) . . ?
C15 P2 C12 105.81(12) . . ?
C11 P2 Cr1 111.85(7) . . ?
C15' P2 Cr1 114.85(9) . . ?
C15 P2 Cr1 114.85(9) . . ?
C12 P2 Cr1 116.64(8) . . ?
C14 C12 C13 109.6(2) . . ?
C14 C12 P2 114.14(19) . . ?
C13 C12 P2 116.48(18) . . ?
C14 C12 H12A 105.1 . . ?
C13 C12 H12A 105.1 . . ?
P2 C12 H12A 105.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 110.8(5) . . ?
C16 C15 P2 116.1(2) . . ?
C17 C15 P2 114.4(4) . . ?
C16 C15 H15A 104.7 . . ?
C17 C15 H15A 104.7 . . ?
P2 C15 H15A 104.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.4 . . ?
C15 C17 H17B 108.8 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 110.2 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16' C15' C17' 106.7(18) . . ?
C16' C15' P2 123.9(8) . . ?
C17' C15' P2 118(3) . . ?
C16' C15' H15B 101.4 . . ?
C17' C15' H15B 101.4 . . ?
P2 C15' H15B 101.4 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 105.5 . . ?
C15' C17' H17E 116.0 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 106.8 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
B1 C18 P3 115.00(14) . . ?
B1 C18 H18A 108.5 . . ?
P3 C18 H18A 108.5 . . ?
B1 C18 H18B 108.5 . . ?
P3 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 P3 C22 99.52(10) . . ?
C18 P3 C19 105.14(10) . . ?
C22 P3 C19 106.42(11) . . ?
C18 P3 Cr1 114.31(7) . . ?
C22 P3 Cr1 117.98(7) . . ?
C19 P3 Cr1 112.03(8) . . ?
C20 C19 C21 110.0(2) . . ?
C20 C19 P3 117.50(17) . . ?
C21 C19 P3 112.42(17) . . ?
C20 C19 H19A 105.3 . . ?
C21 C19 H19A 105.3 . . ?
P3 C19 H19A 105.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.83(18) . . ?
C24 C22 P3 116.67(17) . . ?
C23 C22 P3 115.29(16) . . ?
C24 C22 H22A 104.5 . . ?
C23 C22 H22A 104.5 . . ?
P3 C22 H22A 104.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 W1 C27 89.55(18) . . ?
C25 W1 C26 83.28(14) . . ?
C27 W1 C26 86.37(13) . . ?
C25 W1 C29 139.53(15) . . ?
C27 W1 C29 130.67(13) . . ?
C26 W1 C29 93.73(10) . . ?
C25 W1 C31 132.64(14) . . ?
C27 W1 C31 89.54(10) . . ?
C26 W1 C31 143.84(11) . . ?
C29 W1 C31 62.67(8) . . ?
C25 W1 C33 90.90(12) . . ?
C27 W1 C33 141.38(11) . . ?
C26 W1 C33 132.00(10) . . ?
C29 W1 C33 61.58(8) . . ?
C31 W1 C33 62.66(8) . . ?
C25 W1 C32 101.89(13) . . ?
C27 W1 C32 107.29(10) . . ?
C26 W1 C32 165.27(10) . . ?
C29 W1 C32 73.31(8) . . ?
C31 W1 C32 34.74(9) . . ?
C33 W1 C32 35.29(8) . . ?
C25 W1 C30 163.24(12) . . ?
C27 W1 C30 99.88(12) . . ?
C26 W1 C30 110.93(10) . . ?
C29 W1 C30 35.01(8) . . ?
C31 W1 C30 34.83(9) . . ?
C33 W1 C30 73.07(9) . . ?
C32 W1 C30 62.16(9) . . ?
C25 W1 C28 106.12(14) . . ?
C27 W1 C28 162.82(11) . . ?
C26 W1 C28 102.14(10) . . ?
C29 W1 C28 35.00(7) . . ?
C31 W1 C28 74.74(8) . . ?
C33 W1 C28 34.56(7) . . ?
C32 W1 C28 63.24(8) . . ?
C30 W1 C28 63.22(8) . . ?
O4 C25 W1 177.4(5) . . ?
O5 C26 W1 179.2(3) . . ?
O6 C27 W1 177.8(3) . . ?
C33 C28 C29 114.79(19) . . ?
C33 C28 B1 124.37(19) . . ?
C29 C28 B1 120.69(19) . . ?
C33 C28 W1 70.01(12) . . ?
C29 C28 W1 69.71(12) . . ?
B1 C28 W1 133.30(14) . . ?
C30 C29 C28 123.1(2) . . ?
C30 C29 W1 73.25(13) . . ?
C28 C29 W1 75.29(13) . . ?
C30 C29 H29A 118.2 . . ?
C28 C29 H29A 118.2 . . ?
W1 C29 H29A 118.2 . . ?
C31 C30 C29 119.3(2) . . ?
C31 C30 W1 71.90(14) . . ?
C29 C30 W1 71.74(13) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
W1 C30 H30A 120.0 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 W1 73.04(13) . . ?
C30 C31 W1 73.27(14) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
W1 C31 H31A 119.8 . . ?
C31 C32 C33 119.2(2) . . ?
C31 C32 W1 72.22(14) . . ?
C33 C32 W1 71.99(13) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
W1 C32 H32A 120.1 . . ?
C28 C33 C32 123.4(2) . . ?
C28 C33 W1 75.43(12) . . ?
C32 C33 W1 72.72(13) . . ?
C28 C33 H33A 118.0 . . ?
C32 C33 H33A 118.0 . . ?
W1 C33 H33A 118.0 . . ?
P5 N1 P4 140.77(13) . . ?
N1 P4 C34 112.20(11) . . ?
N1 P4 C46 107.16(10) . . ?
C34 P4 C46 105.73(10) . . ?
N1 P4 C40 114.57(10) . . ?
C34 P4 C40 108.49(11) . . ?
C46 P4 C40 108.24(11) . . ?
N1 P5 C64 108.20(10) . . ?
N1 P5 C58 113.55(10) . . ?
C64 P5 C58 106.48(10) . . ?
N1 P5 C52 112.83(10) . . ?
C64 P5 C52 107.10(10) . . ?
C58 P5 C52 108.29(11) . . ?
C35 C34 C39 119.7(2) . . ?
C35 C34 P4 119.14(19) . . ?
C39 C34 P4 120.87(19) . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C38 C39 C34 119.7(3) . . ?
C38 C39 H39A 120.1 . . ?
C34 C39 H39A 120.1 . . ?
C41 C40 C45 119.5(2) . . ?
C41 C40 P4 118.57(18) . . ?
C45 C40 P4 121.6(2) . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 C40 119.5(3) . . ?
C44 C45 H45A 120.2 . . ?
C40 C45 H45A 120.2 . . ?
C47 C46 C51 119.5(2) . . ?
C47 C46 P4 119.71(18) . . ?
C51 C46 P4 120.5(2) . . ?
C46 C47 C48 119.9(3) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48A 119.9 . . ?
C47 C48 H48A 119.9 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
C49 C50 C51 120.6(3) . . ?
C49 C50 H50A 119.7 . . ?
C51 C50 H50A 119.7 . . ?
C50 C51 C46 119.6(3) . . ?
C50 C51 H51A 120.2 . . ?
C46 C51 H51A 120.2 . . ?
C57 C52 C53 119.2(2) . . ?
C57 C52 P5 123.13(18) . . ?
C53 C52 P5 117.65(17) . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53A 119.8 . . ?
C52 C53 H53A 119.8 . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54A 120.2 . . ?
C53 C54 H54A 120.2 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 120.1(3) . . ?
C55 C56 H56A 119.9 . . ?
C57 C56 H56A 119.9 . . ?
C56 C57 C52 120.0(2) . . ?
C56 C57 H57A 120.0 . . ?
C52 C57 H57A 120.0 . . ?
C63 C58 C59 118.5(2) . . ?
C63 C58 P5 121.67(18) . . ?
C59 C58 P5 119.81(18) . . ?
C60 C59 C58 120.8(2) . . ?
C60 C59 H59A 119.6 . . ?
C58 C59 H59A 119.6 . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 H60A 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C62 C61 C60 120.3(2) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62A 119.8 . . ?
C63 C62 H62A 119.8 . . ?
C62 C63 C58 120.0(2) . . ?
C62 C63 H63A 120.0 . . ?
C58 C63 H63A 120.0 . . ?
C65 C64 C69 119.8(2) . . ?
C65 C64 P5 120.19(17) . . ?
C69 C64 P5 119.77(17) . . ?
C66 C65 C64 120.1(2) . . ?
C66 C65 H65A 119.9 . . ?
C64 C65 H65A 119.9 . . ?
C67 C66 C65 119.7(2) . . ?
C67 C66 H66A 120.1 . . ?
C65 C66 H66A 120.1 . . ?
C66 C67 C68 120.7(2) . . ?
C66 C67 H67A 119.7 . . ?
C68 C67 H67A 119.7 . . ?
C69 C68 C67 119.7(2) . . ?
C69 C68 H68A 120.2 . . ?
C67 C68 H68A 120.2 . . ?
C68 C69 C64 120.0(2) . . ?
C68 C69 H69A 120.0 . . ?
C64 C69 H69A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Cr1 C1 O1 52.3(11) . . . . ?
C2 Cr1 C1 O1 -38.6(11) . . . . ?
P1 Cr1 C1 O1 -130.8(11) . . . . ?
P3 Cr1 C1 O1 142.2(11) . . . . ?
C18 B1 C4 P1 47.7(2) . . . . ?
C28 B1 C4 P1 168.67(14) . . . . ?
C11 B1 C4 P1 -76.2(2) . . . . ?
B1 C4 P1 C8 149.99(16) . . . . ?
B1 C4 P1 C5 -99.60(17) . . . . ?
B1 C4 P1 Cr1 27.25(17) . . . . ?
C4 P1 C5 C7 166.27(18) . . . . ?
C8 P1 C5 C7 -82.94(19) . . . . ?
Cr1 P1 C5 C7 43.8(2) . . . . ?
C4 P1 C5 C6 -63.2(2) . . . . ?
C8 P1 C5 C6 47.6(2) . . . . ?
Cr1 P1 C5 C6 174.25(15) . . . . ?
C4 P1 C8 C10 161.14(17) . . . . ?
C5 P1 C8 C10 54.7(2) . . . . ?
Cr1 P1 C8 C10 -75.93(18) . . . . ?
C4 P1 C8 C9 31.7(2) . . . . ?
C5 P1 C8 C9 -74.8(2) . . . . ?
Cr1 P1 C8 C9 154.61(18) . . . . ?
C18 B1 C11 P2 -89.56(18) . . . . ?
C28 B1 C11 P2 153.20(14) . . . . ?
C4 B1 C11 P2 35.0(2) . . . . ?
B1 C11 P2 C15' 164.67(16) . . . . ?
B1 C11 P2 C15 164.67(16) . . . . ?
B1 C11 P2 C12 -85.37(17) . . . . ?
B1 C11 P2 Cr1 40.38(17) . . . . ?
C11 P2 C12 C14 -154.34(19) . . . . ?
C15' P2 C12 C14 -46.0(2) . . . . ?
C15 P2 C12 C14 -46.0(2) . . . . ?
Cr1 P2 C12 C14 83.10(19) . . . . ?
C11 P2 C12 C13 -25.0(2) . . . . ?
C15' P2 C12 C13 83.4(2) . . . . ?
C15 P2 C12 C13 83.4(2) . . . . ?
Cr1 P2 C12 C13 -147.53(18) . . . . ?
C11 P2 C15 C16 49.1(3) . . . . ?
C12 P2 C15 C16 -58.5(3) . . . . ?
Cr1 P2 C15 C16 171.4(2) . . . . ?
C11 P2 C15 C17 -179.9(4) . . . . ?
C12 P2 C15 C17 72.6(5) . . . . ?
Cr1 P2 C15 C17 -57.6(5) . . . . ?
C11 P2 C15' C16' -31.3(13) . . . . ?
C12 P2 C15' C16' -138.9(13) . . . . ?
Cr1 P2 C15' C16' 91.0(13) . . . . ?
C11 P2 C15' C17' -170(3) . . . . ?
C12 P2 C15' C17' 83(3) . . . . ?
Cr1 P2 C15' C17' -47(3) . . . . ?
C28 B1 C18 P3 160.71(14) . . . . ?
C4 B1 C18 P3 -79.18(19) . . . . ?
C11 B1 C18 P3 47.8(2) . . . . ?
B1 C18 P3 C22 151.94(16) . . . . ?
B1 C18 P3 C19 -98.04(17) . . . . ?
B1 C18 P3 Cr1 25.24(17) . . . . ?
C18 P3 C19 C20 -23.0(2) . . . . ?
C22 P3 C19 C20 82.0(2) . . . . ?
Cr1 P3 C19 C20 -147.70(17) . . . . ?
C18 P3 C19 C21 -152.10(17) . . . . ?
C22 P3 C19 C21 -47.13(19) . . . . ?
Cr1 P3 C19 C21 83.17(17) . . . . ?
C18 P3 C22 C24 -173.78(18) . . . . ?
C19 P3 C22 C24 77.2(2) . . . . ?
Cr1 P3 C22 C24 -49.6(2) . . . . ?
C18 P3 C22 C23 55.12(19) . . . . ?
C19 P3 C22 C23 -53.87(19) . . . . ?
Cr1 P3 C22 C23 179.30(14) . . . . ?
C18 B1 C28 C33 137.3(2) . . . . ?
C4 B1 C28 C33 16.2(3) . . . . ?
C11 B1 C28 C33 -106.1(2) . . . . ?
C18 B1 C28 C29 -47.3(3) . . . . ?
C4 B1 C28 C29 -168.49(19) . . . . ?
C11 B1 C28 C29 69.2(2) . . . . ?
C18 B1 C28 W1 43.0(3) . . . . ?
C4 B1 C28 W1 -78.2(2) . . . . ?
C11 B1 C28 W1 159.55(15) . . . . ?
C33 C28 C29 C30 3.1(3) . . . . ?
B1 C28 C29 C30 -172.7(2) . . . . ?
W1 C28 C29 C30 58.2(2) . . . . ?
C33 C28 C29 W1 -55.10(17) . . . . ?
B1 C28 C29 W1 129.12(18) . . . . ?
C28 C29 C30 C31 -3.2(4) . . . . ?
W1 C29 C30 C31 55.9(2) . . . . ?
C28 C29 C30 W1 -59.1(2) . . . . ?
C29 C30 C31 C32 2.5(4) . . . . ?
W1 C30 C31 C32 58.3(2) . . . . ?
C29 C30 C31 W1 -55.8(2) . . . . ?
C30 C31 C32 C33 -1.9(4) . . . . ?
W1 C31 C32 C33 56.6(2) . . . . ?
C30 C31 C32 W1 -58.4(2) . . . . ?
C29 C28 C33 C32 -2.4(3) . . . . ?
B1 C28 C33 C32 173.2(2) . . . . ?
W1 C28 C33 C32 -57.3(2) . . . . ?
C29 C28 C33 W1 54.94(17) . . . . ?
B1 C28 C33 W1 -129.5(2) . . . . ?
C31 C32 C33 C28 1.9(4) . . . . ?
W1 C32 C33 C28 58.6(2) . . . . ?
C31 C32 C33 W1 -56.7(2) . . . . ?
P5 N1 P4 C34 -94.1(2) . . . . ?
P5 N1 P4 C46 150.25(19) . . . . ?
P5 N1 P4 C40 30.2(2) . . . . ?
P4 N1 P5 C64 -170.29(19) . . . . ?
P4 N1 P5 C58 71.7(2) . . . . ?
P4 N1 P5 C52 -52.0(2) . . . . ?
N1 P4 C34 C35 -18.3(2) . . . . ?
C46 P4 C34 C35 98.2(2) . . . . ?
C40 P4 C34 C35 -145.9(2) . . . . ?
N1 P4 C34 C39 168.39(19) . . . . ?
C46 P4 C34 C39 -75.1(2) . . . . ?
C40 P4 C34 C39 40.8(2) . . . . ?
C39 C34 C35 C36 1.0(4) . . . . ?
P4 C34 C35 C36 -172.4(2) . . . . ?
C34 C35 C36 C37 -1.2(5) . . . . ?
C35 C36 C37 C38 0.3(5) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
C37 C38 C39 C34 -1.0(4) . . . . ?
C35 C34 C39 C38 0.1(4) . . . . ?
P4 C34 C39 C38 173.4(2) . . . . ?
N1 P4 C40 C41 77.0(2) . . . . ?
C34 P4 C40 C41 -156.75(19) . . . . ?
C46 P4 C40 C41 -42.5(2) . . . . ?
N1 P4 C40 C45 -96.3(2) . . . . ?
C34 P4 C40 C45 29.9(2) . . . . ?
C46 P4 C40 C45 144.2(2) . . . . ?
C45 C40 C41 C42 1.7(4) . . . . ?
P4 C40 C41 C42 -171.8(2) . . . . ?
C40 C41 C42 C43 -0.9(4) . . . . ?
C41 C42 C43 C44 -1.0(5) . . . . ?
C42 C43 C44 C45 2.1(5) . . . . ?
C43 C44 C45 C40 -1.3(4) . . . . ?
C41 C40 C45 C44 -0.6(4) . . . . ?
P4 C40 C45 C44 172.6(2) . . . . ?
N1 P4 C46 C47 18.1(2) . . . . ?
C34 P4 C46 C47 -101.7(2) . . . . ?
C40 P4 C46 C47 142.2(2) . . . . ?
N1 P4 C46 C51 -167.94(19) . . . . ?
C34 P4 C46 C51 72.2(2) . . . . ?
C40 P4 C46 C51 -43.9(2) . . . . ?
C51 C46 C47 C48 0.3(4) . . . . ?
P4 C46 C47 C48 174.3(2) . . . . ?
C46 C47 C48 C49 -0.1(5) . . . . ?
C47 C48 C49 C50 0.2(5) . . . . ?
C48 C49 C50 C51 -0.5(5) . . . . ?
C49 C50 C51 C46 0.7(4) . . . . ?
C47 C46 C51 C50 -0.6(4) . . . . ?
P4 C46 C51 C50 -174.55(19) . . . . ?
N1 P5 C52 C57 131.6(2) . . . . ?
C64 P5 C52 C57 -109.4(2) . . . . ?
C58 P5 C52 C57 5.1(2) . . . . ?
N1 P5 C52 C53 -48.2(2) . . . . ?
C64 P5 C52 C53 70.7(2) . . . . ?
C58 P5 C52 C53 -174.80(18) . . . . ?
C57 C52 C53 C54 -1.9(4) . . . . ?
P5 C52 C53 C54 178.0(2) . . . . ?
C52 C53 C54 C55 0.6(4) . . . . ?
C53 C54 C55 C56 0.8(4) . . . . ?
C54 C55 C56 C57 -1.0(4) . . . . ?
C55 C56 C57 C52 -0.3(4) . . . . ?
C53 C52 C57 C56 1.7(4) . . . . ?
P5 C52 C57 C56 -178.1(2) . . . . ?
N1 P5 C58 C63 112.4(2) . . . . ?
C64 P5 C58 C63 -6.5(2) . . . . ?
C52 P5 C58 C63 -121.4(2) . . . . ?
N1 P5 C58 C59 -65.4(2) . . . . ?
C64 P5 C58 C59 175.60(19) . . . . ?
C52 P5 C58 C59 60.7(2) . . . . ?
C63 C58 C59 C60 1.0(4) . . . . ?
P5 C58 C59 C60 179.0(2) . . . . ?
C58 C59 C60 C61 -0.6(4) . . . . ?
C59 C60 C61 C62 -0.7(5) . . . . ?
C60 C61 C62 C63 1.5(5) . . . . ?
C61 C62 C63 C58 -1.0(4) . . . . ?
C59 C58 C63 C62 -0.3(4) . . . . ?
P5 C58 C63 C62 -178.1(2) . . . . ?
N1 P5 C64 C65 155.71(18) . . . . ?
C58 P5 C64 C65 -81.9(2) . . . . ?
C52 P5 C64 C65 33.8(2) . . . . ?
N1 P5 C64 C69 -30.5(2) . . . . ?
C58 P5 C64 C69 91.95(19) . . . . ?
C52 P5 C64 C69 -152.36(18) . . . . ?
C69 C64 C65 C66 -1.3(4) . . . . ?
P5 C64 C65 C66 172.52(19) . . . . ?
C64 C65 C66 C67 0.5(4) . . . . ?
C65 C66 C67 C68 1.0(4) . . . . ?
C66 C67 C68 C69 -1.6(4) . . . . ?
C67 C68 C69 C64 0.7(4) . . . . ?
C65 C64 C69 C68 0.7(3) . . . . ?
P5 C64 C69 C68 -173.17(19) . . . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.070

# start Validation Reply Form
_vrf_PLAT213_16183zz             
;
PROBLEM: Atom O4 has ADP max/min Ratio ..... 4.1 prolat
RESPONSE: ... This atom is not disordered
;
_vrf_PLAT919_16183zz             
;
PROBLEM: Reflection # Likely Affected by the Beamstop ... 1 Check
RESPONSE: ... Perhaps, but this was included in the refinement.
;
# end Validation Reply Form

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_17158z
_database_code_depnum_ccdc_archive 'CCDC 1824325'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            17158z
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H39 B F6 O3 P3 W, C36 H30 N P2'
_chemical_formula_sum            'C86 H69 B F6 N O3 P5 W'
_chemical_formula_weight         1627.93

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
W W -0.8490 6.8722 '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                   13.8107(8)
_cell_length_b                   14.2859(9)
_cell_length_c                   21.0859(11)
_cell_angle_alpha                72.168(2)
_cell_angle_beta                 81.547(2)
_cell_angle_gamma                81.991(2)
_cell_volume                     3897.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2872
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      30.41

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   0.6795
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.648
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / McCalester Univ.'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83727
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23811
_reflns_number_gt                19757
_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.

 ==============================================================================
 
 PLATON/SQUEEZE RESULTS N: No S.U.'s (esd) on observed/calculated parameters.
 ------------------------------------------------------------------------------
 N: Number of moved primary input atoms: ................................  172
 N: Number of Ignored Lines on INPUT ....................................    4
           of which blank in column 1 ...................................    4
 W: Number of unusual anisotropic displacement parameters ...............    1
 N: Total Potential Solvent Accessible Void Vol ................   408.6 Ang^3
 N: Electron Count / Cell =     52 

 A void volume of 408.6 Ang^3 could be occupied by approxiamtely 20 non-
 hydrogen atoms. Crystallization solvents are diethylether and THF. The 
 electron count/Cell if fully-occupied would be approxiatey 160 electrons/Cell.
 Platon/Squeeze suggests the voids are approximately 30% occupied.
 ==============================================================================

;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0318P)²+1.9244P] 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         23811
_refine_ls_number_parameters     928
_refine_ls_number_restraints     882
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.068
_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 0.66903(2) 0.48913(2) 0.70931(2) 0.01349(3) Uani 1 1 d . U . . .
P1 P 0.80858(4) 0.35551(5) 0.74129(3) 0.01482(12) Uani 1 1 d . U . . .
P2 P 0.59228(4) 0.35757(4) 0.68201(3) 0.01267(11) Uani 1 1 d . U . . .
P3 P 0.59489(4) 0.40807(4) 0.82797(3) 0.01356(11) Uani 1 1 d . U . . .
B1 B 0.6619(2) 0.2156(2) 0.80225(13) 0.0157(5) Uani 1 1 d . U . . .
C1 C 0.73583(17) 0.59047(18) 0.72715(12) 0.0184(5) Uani 1 1 d . U . . .
O1 O 0.77698(14) 0.65292(14) 0.73249(10) 0.0289(4) Uani 1 1 d . U . . .
C2 C 0.72805(18) 0.54353(18) 0.61675(12) 0.0193(5) Uani 1 1 d . U . . .
O2 O 0.76215(15) 0.58077(15) 0.56242(9) 0.0319(5) Uani 1 1 d . U . . .
C3 C 0.55261(17) 0.58436(17) 0.68601(11) 0.0157(4) Uani 1 1 d . U . . .
O3 O 0.48521(13) 0.64187(13) 0.67036(9) 0.0229(4) Uani 1 1 d . U . . .
C4 C 0.87024(17) 0.34590(19) 0.81548(11) 0.0184(5) Uani 1 1 d . U . . .
C5 C 0.85537(19) 0.4212(2) 0.84576(13) 0.0241(5) Uani 1 1 d . U . . .
H5A H 0.8141 0.4794 0.8273 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8996(2) 0.4133(2) 0.90256(14) 0.0316(6) Uani 1 1 d . U . . .
H6A H 0.8881 0.4654 0.9227 0.038 Uiso 1 1 calc R U . . .
C7 C 0.9604(2) 0.3292(2) 0.92955(14) 0.0340(7) Uani 1 1 d . U . . .
H7A H 0.9907 0.3234 0.9684 0.041 Uiso 1 1 calc R U . . .
C8 C 0.9769(2) 0.2539(2) 0.90003(14) 0.0314(6) Uani 1 1 d . U . . .
H8A H 1.0186 0.1961 0.9187 0.038 Uiso 1 1 calc R U . . .
C9 C 0.93299(19) 0.2620(2) 0.84310(13) 0.0243(5) Uani 1 1 d . U . . .
H9A H 0.9457 0.2101 0.8227 0.029 Uiso 1 1 calc R U . . .
C10 C 0.91541(17) 0.36635(18) 0.67735(12) 0.0179(5) Uani 1 1 d . U . . .
C11 C 0.95597(19) 0.4569(2) 0.65296(13) 0.0243(5) Uani 1 1 d . U . . .
H11A H 0.9321 0.5084 0.6727 0.029 Uiso 1 1 calc R U . . .
C12 C 1.0305(2) 0.4719(2) 0.60040(14) 0.0310(6) Uani 1 1 d . U . . .
H12A H 1.0582 0.5333 0.5848 0.037 Uiso 1 1 calc R U . . .
C13 C 1.06511(19) 0.3981(2) 0.57041(13) 0.0303(6) Uani 1 1 d . U . . .
H13A H 1.1149 0.4094 0.5335 0.036 Uiso 1 1 calc R U . . .
C14 C 1.02679(19) 0.3081(2) 0.59449(13) 0.0290(6) Uani 1 1 d . U . . .
H14A H 1.0510 0.2570 0.5744 0.035 Uiso 1 1 calc R U . . .
C15 C 0.95277(18) 0.2917(2) 0.64813(12) 0.0223(5) Uani 1 1 d . U . . .
H15A H 0.9276 0.2291 0.6649 0.027 Uiso 1 1 calc R U . . .
C16 C 0.65391(17) 0.30794(16) 0.61283(11) 0.0155(4) Uani 1 1 d . U . . .
C17 C 0.74570(17) 0.33162(18) 0.58020(11) 0.0172(5) Uani 1 1 d . U . . .
H17A H 0.7792 0.3756 0.5930 0.021 Uiso 1 1 calc R U . . .
C18 C 0.78980(19) 0.29205(19) 0.52896(12) 0.0223(5) Uani 1 1 d . U . . .
H18A H 0.8533 0.3083 0.5076 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7411(2) 0.22921(19) 0.50925(12) 0.0244(5) Uani 1 1 d . U . . .
H19A H 0.7711 0.2022 0.4743 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6482(2) 0.20549(19) 0.54050(13) 0.0246(5) Uani 1 1 d . U . . .
H20A H 0.6143 0.1629 0.5268 0.030 Uiso 1 1 calc R U . . .
C21 C 0.60552(19) 0.24448(17) 0.59184(12) 0.0195(5) Uani 1 1 d . U . . .
H21A H 0.5421 0.2279 0.6133 0.023 Uiso 1 1 calc R U . . .
C22 C 0.47421(16) 0.40106(16) 0.64738(11) 0.0138(4) Uani 1 1 d . U . . .
C23 C 0.47432(17) 0.48350(17) 0.59081(11) 0.0169(5) Uani 1 1 d . U . . .
H23A H 0.5318 0.5173 0.5756 0.020 Uiso 1 1 calc R U . . .
C24 C 0.39241(18) 0.51687(18) 0.55650(12) 0.0185(5) Uani 1 1 d . U . . .
H24A H 0.3938 0.5730 0.5181 0.022 Uiso 1 1 calc R U . . .
C25 C 0.30837(18) 0.46826(18) 0.57829(13) 0.0204(5) Uani 1 1 d . U . . .
H25A H 0.2525 0.4900 0.5541 0.025 Uiso 1 1 calc R U . . .
C26 C 0.30558(18) 0.38784(18) 0.63542(14) 0.0225(5) Uani 1 1 d . U . . .
H26A H 0.2472 0.3556 0.6510 0.027 Uiso 1 1 calc R U . . .
C27 C 0.38839(18) 0.35425(17) 0.67002(12) 0.0185(5) Uani 1 1 d . U . . .
H27A H 0.3862 0.2992 0.7092 0.022 Uiso 1 1 calc R U . . .
C28 C 0.45956(17) 0.40862(17) 0.84222(11) 0.0152(4) Uani 1 1 d . U . . .
C29 C 0.40291(18) 0.50015(18) 0.82378(12) 0.0191(5) Uani 1 1 d . U . . .
H29A H 0.4347 0.5585 0.8029 0.023 Uiso 1 1 calc R U . . .
C30 C 0.30096(19) 0.5065(2) 0.83571(13) 0.0238(5) Uani 1 1 d . U . . .
H30A H 0.2636 0.5690 0.8225 0.029 Uiso 1 1 calc R U . . .
C31 C 0.25352(19) 0.4225(2) 0.86666(13) 0.0239(5) Uani 1 1 d . U . . .
H31A H 0.1838 0.4269 0.8749 0.029 Uiso 1 1 calc R U . . .
C32 C 0.30860(18) 0.33208(19) 0.88551(12) 0.0212(5) Uani 1 1 d . U . . .
H32A H 0.2764 0.2741 0.9069 0.025 Uiso 1 1 calc R U . . .
C33 C 0.41070(18) 0.32481(18) 0.87353(11) 0.0171(5) Uani 1 1 d . U . . .
H33A H 0.4474 0.2620 0.8869 0.021 Uiso 1 1 calc R U . . .
C34 C 0.61058(17) 0.46375(18) 0.89330(11) 0.0166(4) Uani 1 1 d . U . . .
C35 C 0.6184(2) 0.56433(19) 0.87654(13) 0.0251(6) Uani 1 1 d . U . . .
H35A H 0.6158 0.6038 0.8313 0.030 Uiso 1 1 calc R U . . .
C36 C 0.6300(2) 0.6081(2) 0.92500(14) 0.0320(6) Uani 1 1 d . U . . .
H36A H 0.6349 0.6772 0.9128 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6344(2) 0.5518(2) 0.99071(14) 0.0298(6) Uani 1 1 d . U . . .
H37A H 0.6440 0.5815 1.0236 0.036 Uiso 1 1 calc R U . . .
C38 C 0.6249(2) 0.4518(2) 1.00834(13) 0.0269(6) Uani 1 1 d . U . . .
H38A H 0.6264 0.4129 1.0537 0.032 Uiso 1 1 calc R U . . .
C39 C 0.61319(19) 0.40792(19) 0.95988(12) 0.0212(5) Uani 1 1 d . U . . .
H39A H 0.6069 0.3391 0.9724 0.025 Uiso 1 1 calc R U . . .
C40 C 0.77154(17) 0.23229(17) 0.75764(11) 0.0167(5) Uani 1 1 d . U . . .
H40A H 0.7701 0.2194 0.7143 0.020 Uiso 1 1 calc R U . . .
H40B H 0.8216 0.1834 0.7820 0.020 Uiso 1 1 calc R U . . .
C41 C 0.57468(17) 0.24465(16) 0.75120(11) 0.0142(4) Uani 1 1 d . U . . .
H41A H 0.5101 0.2533 0.7773 0.017 Uiso 1 1 calc R U . . .
H41B H 0.5734 0.1892 0.7325 0.017 Uiso 1 1 calc R U . . .
C42 C 0.64074(17) 0.27864(16) 0.85897(11) 0.0152(4) Uani 1 1 d . U . . .
H42A H 0.7028 0.2747 0.8783 0.018 Uiso 1 1 calc R U . . .
H42B H 0.5926 0.2455 0.8958 0.018 Uiso 1 1 calc R U . . .
C43 C 0.66130(17) 0.09998(17) 0.84861(11) 0.0160(4) Uani 1 1 d . U . . .
C44 C 0.74268(19) 0.04875(19) 0.88135(12) 0.0220(5) Uani 1 1 d . U . . .
H44A H 0.8011 0.0807 0.8734 0.026 Uiso 1 1 calc R U . . .
C45 C 0.7421(2) -0.04599(19) 0.92458(13) 0.0245(5) Uani 1 1 d . U . . .
C46 C 0.6585(2) -0.09516(19) 0.93900(13) 0.0243(5) Uani 1 1 d . U . . .
H46A H 0.6578 -0.1603 0.9688 0.029 Uiso 1 1 calc R U . . .
C47 C 0.57543(19) -0.04640(18) 0.90855(12) 0.0206(5) Uani 1 1 d . U . . .
C48 C 0.57780(18) 0.04842(18) 0.86388(12) 0.0187(5) Uani 1 1 d . U . . .
H48A H 0.5204 0.0792 0.8430 0.022 Uiso 1 1 calc R U . . .
C49 C 0.8322(2) -0.0968(2) 0.95636(15) 0.0371(7) Uani 1 1 d . U . . .
F1 F 0.8775(2) -0.1634(3) 0.93217(19) 0.1391(17) Uani 1 1 d . U . . .
F2 F 0.90082(15) -0.03421(18) 0.95188(13) 0.0755(8) Uani 1 1 d . U . . .
F3 F 0.81611(15) -0.1318(2) 1.02193(11) 0.0735(8) Uani 1 1 d . U . . .
C50 C 0.4834(2) -0.0956(2) 0.92274(14) 0.0282(6) Uani 1 1 d . U . . .
F4 F 0.46474(14) -0.12397(14) 0.87122(9) 0.0431(5) Uani 1 1 d . U . . .
F5 F 0.48440(15) -0.17673(14) 0.97540(9) 0.0477(5) Uani 1 1 d . U . . .
F6 F 0.40356(13) -0.03534(14) 0.93503(10) 0.0443(5) Uani 1 1 d . U . . .
N1 N 0.25213(15) 0.91690(15) 0.67939(10) 0.0187(4) Uani 1 1 d . U . . .
P4 P 0.32146(4) 0.99957(4) 0.67277(3) 0.01494(12) Uani 1 1 d . U . . .
C51 C 0.44112(17) 0.94564(18) 0.69647(12) 0.0178(5) Uani 1 1 d . U . . .
C52 C 0.51281(19) 1.0074(2) 0.69294(13) 0.0238(5) Uani 1 1 d . U . . .
H52A H 0.4971 1.0771 0.6794 0.029 Uiso 1 1 calc R U . . .
C53 C 0.60580(19) 0.9684(2) 0.70882(14) 0.0278(6) Uani 1 1 d . U . . .
H53A H 0.6535 1.0111 0.7075 0.033 Uiso 1 1 calc R U . . .
C54 C 0.6303(2) 0.8675(2) 0.72669(14) 0.0297(6) Uani 1 1 d . U . . .
H54A H 0.6950 0.8408 0.7370 0.036 Uiso 1 1 calc R U . . .
C55 C 0.5606(2) 0.8057(2) 0.72953(15) 0.0299(6) Uani 1 1 d . U . . .
H55A H 0.5777 0.7362 0.7415 0.036 Uiso 1 1 calc R U . . .
C56 C 0.4649(2) 0.84423(19) 0.71495(13) 0.0234(5) Uani 1 1 d . U . . .
H56A H 0.4168 0.8013 0.7177 0.028 Uiso 1 1 calc R U . . .
C57 C 0.27624(17) 1.08324(17) 0.72174(12) 0.0163(4) Uani 1 1 d . U . . .
C58 C 0.31626(18) 1.07618(18) 0.77998(12) 0.0198(5) Uani 1 1 d . U . . .
H58A H 0.3708 1.0291 0.7931 0.024 Uiso 1 1 calc R U . . .
C59 C 0.27691(19) 1.13762(19) 0.81887(13) 0.0227(5) Uani 1 1 d . U . . .
H59A H 0.3044 1.1328 0.8586 0.027 Uiso 1 1 calc R U . . .
C60 C 0.19732(19) 1.2061(2) 0.79964(14) 0.0253(6) Uani 1 1 d . U . . .
H60A H 0.1712 1.2492 0.8259 0.030 Uiso 1 1 calc R U . . .
C61 C 0.15539(18) 1.21235(19) 0.74241(13) 0.0224(5) Uani 1 1 d . U . . .
H61A H 0.0998 1.2584 0.7301 0.027 Uiso 1 1 calc R U . . .
C62 C 0.19494(18) 1.15108(18) 0.70330(12) 0.0191(5) Uani 1 1 d . U . . .
H62A H 0.1667 1.1553 0.6639 0.023 Uiso 1 1 calc R U . . .
C63 C 0.34206(18) 1.07099(18) 0.58649(12) 0.0193(5) Uani 1 1 d . U . . .
C64 C 0.36134(19) 1.16951(19) 0.56867(13) 0.0234(5) Uani 1 1 d . U . . .
H64A H 0.3571 1.2019 0.6023 0.028 Uiso 1 1 calc R U . . .
C65 C 0.3866(2) 1.2202(2) 0.50242(15) 0.0335(7) Uani 1 1 d . U . . .
H65A H 0.3988 1.2876 0.4905 0.040 Uiso 1 1 calc R U . . .
C66 C 0.3943(3) 1.1729(3) 0.45328(15) 0.0456(9) Uani 1 1 d . U . . .
H66A H 0.4126 1.2075 0.4078 0.055 Uiso 1 1 calc R U . . .
C67 C 0.3751(3) 1.0753(3) 0.47051(15) 0.0527(10) Uani 1 1 d . U . . .
H67A H 0.3804 1.0429 0.4368 0.063 Uiso 1 1 calc R U . . .
C68 C 0.3481(3) 1.0244(2) 0.53700(14) 0.0346(7) Uani 1 1 d . U . . .
H68A H 0.3338 0.9577 0.5485 0.042 Uiso 1 1 calc R U . . .
P5 P 0.15833(5) 0.87662(5) 0.72784(3) 0.01723(12) Uani 1 1 d . U . . .
C69 C 0.15282(19) 0.75344(18) 0.72395(13) 0.0208(5) Uani 1 1 d . U . . .
C70 C 0.2271(2) 0.71127(19) 0.68631(13) 0.0242(5) Uani 1 1 d . U . . .
H70A H 0.2816 0.7467 0.6636 0.029 Uiso 1 1 calc R U . . .
C71 C 0.2215(2) 0.6168(2) 0.68198(14) 0.0309(6) Uani 1 1 d . U . . .
H71A H 0.2722 0.5878 0.6562 0.037 Uiso 1 1 calc R U . . .
C72 C 0.1430(2) 0.5656(2) 0.71486(15) 0.0338(7) Uani 1 1 d . U . . .
H72A H 0.1393 0.5014 0.7115 0.041 Uiso 1 1 calc R U . . .
C73 C 0.0691(2) 0.6069(2) 0.75289(17) 0.0360(7) Uani 1 1 d . U . . .
H73A H 0.0149 0.5710 0.7756 0.043 Uiso 1 1 calc R U . . .
C74 C 0.0738(2) 0.7006(2) 0.75798(16) 0.0328(7) Uani 1 1 d . U . . .
H74A H 0.0234 0.7286 0.7845 0.039 Uiso 1 1 calc R U . . .
C75 C 0.15949(18) 0.87073(19) 0.81410(13) 0.0209(5) Uani 1 1 d . U . . .
C76 C 0.2099(2) 0.7902(2) 0.85577(15) 0.0364(7) Uani 1 1 d . U . . .
H76A H 0.2388 0.7364 0.8396 0.044 Uiso 1 1 calc R U . . .
C77 C 0.2184(3) 0.7878(3) 0.92120(16) 0.0473(9) Uani 1 1 d . U . . .
H77A H 0.2524 0.7319 0.9497 0.057 Uiso 1 1 calc R U . . .
C78 C 0.1779(2) 0.8657(2) 0.94471(15) 0.0360(7) Uani 1 1 d . U . . .
H78A H 0.1841 0.8638 0.9894 0.043 Uiso 1 1 calc R U . . .
C79 C 0.1288(2) 0.9460(2) 0.90392(14) 0.0278(6) Uani 1 1 d . U . . .
H79A H 0.1013 1.0000 0.9204 0.033 Uiso 1 1 calc R U . . .
C80 C 0.11872(19) 0.9495(2) 0.83875(13) 0.0234(5) Uani 1 1 d . U . . .
H80A H 0.0841 1.0055 0.8109 0.028 Uiso 1 1 calc R U . . .
C81 C 0.04589(18) 0.94789(18) 0.70026(13) 0.0212(5) Uani 1 1 d . U . . .
C82 C -0.04200(19) 0.9427(2) 0.74279(14) 0.0251(5) Uani 1 1 d . U . . .
H82A H -0.0428 0.9042 0.7884 0.030 Uiso 1 1 calc R U . . .
C83 C -0.1280(2) 0.9938(2) 0.71849(16) 0.0311(6) Uani 1 1 d . U . . .
H83A H -0.1875 0.9910 0.7477 0.037 Uiso 1 1 calc R U . . .
C84 C -0.1280(2) 1.0492(2) 0.65179(16) 0.0340(7) Uani 1 1 d . U . . .
H84A H -0.1875 1.0832 0.6352 0.041 Uiso 1 1 calc R U . . .
C85 C -0.0406(2) 1.0545(2) 0.60930(15) 0.0345(7) Uani 1 1 d . U . . .
H85A H -0.0403 1.0928 0.5637 0.041 Uiso 1 1 calc R U . . .
C86 C 0.0459(2) 1.0043(2) 0.63329(14) 0.0275(6) Uani 1 1 d . U . . .
H86A H 0.1055 1.0082 0.6041 0.033 Uiso 1 1 calc R 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 C2 1.964(2) . ?
W1 C3 1.972(2) . ?
W1 C1 1.974(3) . ?
W1 P1 2.5261(6) . ?
W1 P2 2.5269(6) . ?
W1 P3 2.5402(6) . ?
P1 C40 1.818(2) . ?
P1 C10 1.836(2) . ?
P1 C4 1.849(2) . ?
P2 C41 1.831(2) . ?
P2 C22 1.835(2) . ?
P2 C16 1.859(2) . ?
P3 C42 1.817(2) . ?
P3 C34 1.840(2) . ?
P3 C28 1.848(2) . ?
B1 C43 1.642(4) . ?
B1 C41 1.658(3) . ?
B1 C40 1.668(4) . ?
B1 C42 1.677(3) . ?
C1 O1 1.163(3) . ?
C2 O2 1.164(3) . ?
C3 O3 1.167(3) . ?
C4 C5 1.388(4) . ?
C4 C9 1.399(3) . ?
C5 C6 1.390(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.390(4) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.392(3) . ?
C10 C11 1.401(4) . ?
C11 C12 1.384(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.386(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.394(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(3) . ?
C16 C21 1.402(3) . ?
C17 C18 1.394(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.392(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.382(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.396(3) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.391(3) . ?
C28 C29 1.402(3) . ?
C29 C30 1.389(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(3) . ?
C34 C39 1.389(3) . ?
C35 C36 1.389(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.381(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.390(3) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.399(3) . ?
C43 C44 1.402(3) . ?
C44 C45 1.381(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.382(4) . ?
C45 C49 1.490(4) . ?
C46 C47 1.391(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.395(3) . ?
C47 C50 1.486(4) . ?
C48 H48A 0.9500 . ?
C49 F1 1.262(4) . ?
C49 F3 1.315(4) . ?
C49 F2 1.366(4) . ?
C50 F5 1.337(3) . ?
C50 F4 1.339(3) . ?
C50 F6 1.347(3) . ?
N1 P4 1.583(2) . ?
N1 P5 1.585(2) . ?
P4 C51 1.796(2) . ?
P4 C63 1.795(2) . ?
P4 C57 1.801(2) . ?
C51 C56 1.385(3) . ?
C51 C52 1.395(4) . ?
C52 C53 1.373(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.379(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.378(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.399(4) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.390(3) . ?
C57 C62 1.395(3) . ?
C58 C59 1.384(3) . ?
C58 H58A 0.9500 . ?
C59 C60 1.385(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.387(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.386(3) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C68 1.387(4) . ?
C63 C64 1.394(3) . ?
C64 C65 1.380(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.385(4) . ?
C65 H65A 0.9500 . ?
C66 C67 1.382(5) . ?
C66 H66A 0.9500 . ?
C67 C68 1.390(4) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
P5 C75 1.797(3) . ?
P5 C69 1.799(3) . ?
P5 C81 1.802(3) . ?
C69 C70 1.388(4) . ?
C69 C74 1.394(4) . ?
C70 C71 1.394(4) . ?
C70 H70A 0.9500 . ?
C71 C72 1.372(4) . ?
C71 H71A 0.9500 . ?
C72 C73 1.384(4) . ?
C72 H72A 0.9500 . ?
C73 C74 1.386(4) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 C76 1.385(4) . ?
C75 C80 1.397(4) . ?
C76 C77 1.391(4) . ?
C76 H76A 0.9500 . ?
C77 C78 1.371(4) . ?
C77 H77A 0.9500 . ?
C78 C79 1.367(4) . ?
C78 H78A 0.9500 . ?
C79 C80 1.386(4) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C86 1.395(4) . ?
C81 C82 1.395(4) . ?
C82 C83 1.384(4) . ?
C82 H82A 0.9500 . ?
C83 C84 1.386(4) . ?
C83 H83A 0.9500 . ?
C84 C85 1.390(4) . ?
C84 H84A 0.9500 . ?
C85 C86 1.384(4) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?

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
C2 W1 C3 87.66(9) . . ?
C2 W1 C1 83.91(10) . . ?
C3 W1 C1 90.96(9) . . ?
C2 W1 P1 94.71(7) . . ?
C3 W1 P1 175.08(7) . . ?
C1 W1 P1 93.58(7) . . ?
C2 W1 P2 93.55(8) . . ?
C3 W1 P2 91.08(7) . . ?
C1 W1 P2 176.68(7) . . ?
P1 W1 P2 84.48(2) . . ?
C2 W1 P3 176.40(7) . . ?
C3 W1 P3 94.51(7) . . ?
C1 W1 P3 98.91(7) . . ?
P1 W1 P3 82.917(19) . . ?
P2 W1 P3 83.545(19) . . ?
C40 P1 C10 106.46(11) . . ?
C40 P1 C4 103.52(11) . . ?
C10 P1 C4 99.88(11) . . ?
C40 P1 W1 112.43(8) . . ?
C10 P1 W1 113.82(8) . . ?
C4 P1 W1 119.21(8) . . ?
C41 P2 C22 107.51(11) . . ?
C41 P2 C16 102.22(10) . . ?
C22 P2 C16 96.55(10) . . ?
C41 P2 W1 115.46(8) . . ?
C22 P2 W1 113.90(7) . . ?
C16 P2 W1 118.92(8) . . ?
C42 P3 C34 105.45(11) . . ?
C42 P3 C28 104.48(11) . . ?
C34 P3 C28 98.19(10) . . ?
C42 P3 W1 112.62(8) . . ?
C34 P3 W1 117.37(8) . . ?
C28 P3 W1 116.90(7) . . ?
C43 B1 C41 110.5(2) . . ?
C43 B1 C40 109.38(18) . . ?
C41 B1 C40 109.78(18) . . ?
C43 B1 C42 103.20(18) . . ?
C41 B1 C42 111.98(18) . . ?
C40 B1 C42 111.76(19) . . ?
O1 C1 W1 174.9(2) . . ?
O2 C2 W1 176.3(2) . . ?
O3 C3 W1 178.0(2) . . ?
C5 C4 C9 117.9(2) . . ?
C5 C4 P1 121.18(19) . . ?
C9 C4 P1 120.91(19) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C8 C9 C4 120.7(3) . . ?
C8 C9 H9A 119.6 . . ?
C4 C9 H9A 119.6 . . ?
C15 C10 C11 118.5(2) . . ?
C15 C10 P1 123.1(2) . . ?
C11 C10 P1 118.25(19) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C10 C15 C14 120.5(3) . . ?
C10 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C17 C16 C21 118.0(2) . . ?
C17 C16 P2 122.91(18) . . ?
C21 C16 P2 119.08(18) . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C16 121.4(2) . . ?
C20 C21 H21A 119.3 . . ?
C16 C21 H21A 119.3 . . ?
C27 C22 C23 118.6(2) . . ?
C27 C22 P2 125.14(17) . . ?
C23 C22 P2 116.12(18) . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 120.3(2) . . ?
C22 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C33 C28 C29 118.1(2) . . ?
C33 C28 P3 124.11(18) . . ?
C29 C28 P3 117.73(18) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C32 C31 C30 119.3(2) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C33 120.8(2) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C28 C33 C32 120.6(2) . . ?
C28 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C35 C34 C39 118.5(2) . . ?
C35 C34 P3 119.75(18) . . ?
C39 C34 P3 121.76(19) . . ?
C34 C35 C36 120.8(2) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 119.5(2) . . ?
C36 C37 H37A 120.2 . . ?
C38 C37 H37A 120.2 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C34 C39 C38 120.7(2) . . ?
C34 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
B1 C40 P1 113.89(16) . . ?
B1 C40 H40A 108.8 . . ?
P1 C40 H40A 108.8 . . ?
B1 C40 H40B 108.8 . . ?
P1 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
B1 C41 P2 113.16(16) . . ?
B1 C41 H41A 108.9 . . ?
P2 C41 H41A 108.9 . . ?
B1 C41 H41B 108.9 . . ?
P2 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
B1 C42 P3 115.84(15) . . ?
B1 C42 H42A 108.3 . . ?
P3 C42 H42A 108.3 . . ?
B1 C42 H42B 108.3 . . ?
P3 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C48 C43 C44 114.8(2) . . ?
C48 C43 B1 123.2(2) . . ?
C44 C43 B1 121.7(2) . . ?
C45 C44 C43 123.1(3) . . ?
C45 C44 H44A 118.4 . . ?
C43 C44 H44A 118.4 . . ?
C44 C45 C46 120.9(2) . . ?
C44 C45 C49 120.2(3) . . ?
C46 C45 C49 119.0(2) . . ?
C45 C46 C47 117.9(2) . . ?
C45 C46 H46A 121.0 . . ?
C47 C46 H46A 121.0 . . ?
C46 C47 C48 120.6(2) . . ?
C46 C47 C50 120.1(2) . . ?
C48 C47 C50 119.3(2) . . ?
C47 C48 C43 122.6(2) . . ?
C47 C48 H48A 118.7 . . ?
C43 C48 H48A 118.7 . . ?
F1 C49 F3 109.9(3) . . ?
F1 C49 F2 105.1(3) . . ?
F3 C49 F2 99.4(3) . . ?
F1 C49 C45 114.7(3) . . ?
F3 C49 C45 113.2(3) . . ?
F2 C49 C45 113.3(2) . . ?
F5 C50 F4 106.1(2) . . ?
F5 C50 F6 106.9(2) . . ?
F4 C50 F6 105.0(2) . . ?
F5 C50 C47 113.2(2) . . ?
F4 C50 C47 112.9(2) . . ?
F6 C50 C47 112.2(2) . . ?
P4 N1 P5 135.45(14) . . ?
N1 P4 C51 111.07(11) . . ?
N1 P4 C63 109.54(12) . . ?
C51 P4 C63 105.40(11) . . ?
N1 P4 C57 115.04(11) . . ?
C51 P4 C57 107.08(11) . . ?
C63 P4 C57 108.22(11) . . ?
C56 C51 C52 119.5(2) . . ?
C56 C51 P4 121.3(2) . . ?
C52 C51 P4 119.21(18) . . ?
C53 C52 C51 120.5(2) . . ?
C53 C52 H52A 119.7 . . ?
C51 C52 H52A 119.7 . . ?
C52 C53 C54 120.3(3) . . ?
C52 C53 H53A 119.8 . . ?
C54 C53 H53A 119.8 . . ?
C55 C54 C53 119.8(3) . . ?
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C54 C55 C56 120.6(2) . . ?
C54 C55 H55A 119.7 . . ?
C56 C55 H55A 119.7 . . ?
C51 C56 C55 119.3(3) . . ?
C51 C56 H56A 120.3 . . ?
C55 C56 H56A 120.3 . . ?
C58 C57 C62 119.8(2) . . ?
C58 C57 P4 121.07(18) . . ?
C62 C57 P4 118.95(18) . . ?
C59 C58 C57 120.2(2) . . ?
C59 C58 H58A 119.9 . . ?
C57 C58 H58A 119.9 . . ?
C58 C59 C60 119.8(2) . . ?
C58 C59 H59A 120.1 . . ?
C60 C59 H59A 120.1 . . ?
C59 C60 C61 120.6(2) . . ?
C59 C60 H60A 119.7 . . ?
C61 C60 H60A 119.7 . . ?
C60 C61 C62 119.7(2) . . ?
C60 C61 H61A 120.1 . . ?
C62 C61 H61A 120.1 . . ?
C61 C62 C57 120.0(2) . . ?
C61 C62 H62A 120.0 . . ?
C57 C62 H62A 120.0 . . ?
C68 C63 C64 119.4(2) . . ?
C68 C63 P4 119.0(2) . . ?
C64 C63 P4 121.30(19) . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C65 C66 C67 119.9(3) . . ?
C65 C66 H66A 120.0 . . ?
C67 C66 H66A 120.0 . . ?
C66 C67 C68 120.3(3) . . ?
C66 C67 H67A 119.9 . . ?
C68 C67 H67A 119.9 . . ?
C63 C68 C67 120.0(3) . . ?
C63 C68 H68A 120.0 . . ?
C67 C68 H68A 120.0 . . ?
N1 P5 C75 115.12(11) . . ?
N1 P5 C69 106.70(11) . . ?
C75 P5 C69 108.09(12) . . ?
N1 P5 C81 112.02(12) . . ?
C75 P5 C81 107.65(12) . . ?
C69 P5 C81 106.90(12) . . ?
C70 C69 C74 119.9(2) . . ?
C70 C69 P5 119.8(2) . . ?
C74 C69 P5 120.3(2) . . ?
C69 C70 C71 119.7(3) . . ?
C69 C70 H70A 120.1 . . ?
C71 C70 H70A 120.1 . . ?
C72 C71 C70 120.2(3) . . ?
C72 C71 H71A 119.9 . . ?
C70 C71 H71A 119.9 . . ?
C71 C72 C73 120.4(3) . . ?
C71 C72 H72A 119.8 . . ?
C73 C72 H72A 119.8 . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 H73A 119.9 . . ?
C74 C73 H73A 119.9 . . ?
C73 C74 C69 119.6(3) . . ?
C73 C74 H74A 120.2 . . ?
C69 C74 H74A 120.2 . . ?
C76 C75 C80 118.8(2) . . ?
C76 C75 P5 119.4(2) . . ?
C80 C75 P5 121.6(2) . . ?
C75 C76 C77 120.3(3) . . ?
C75 C76 H76A 119.8 . . ?
C77 C76 H76A 119.8 . . ?
C78 C77 C76 120.3(3) . . ?
C78 C77 H77A 119.9 . . ?
C76 C77 H77A 119.9 . . ?
C79 C78 C77 120.0(3) . . ?
C79 C78 H78A 120.0 . . ?
C77 C78 H78A 120.0 . . ?
C78 C79 C80 120.6(3) . . ?
C78 C79 H79A 119.7 . . ?
C80 C79 H79A 119.7 . . ?
C79 C80 C75 120.0(3) . . ?
C79 C80 H80A 120.0 . . ?
C75 C80 H80A 120.0 . . ?
C86 C81 C82 119.4(2) . . ?
C86 C81 P5 118.7(2) . . ?
C82 C81 P5 121.8(2) . . ?
C83 C82 C81 119.9(3) . . ?
C83 C82 H82A 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C82 C83 C84 120.5(3) . . ?
C82 C83 H83A 119.7 . . ?
C84 C83 H83A 119.7 . . ?
C83 C84 C85 119.7(3) . . ?
C83 C84 H84A 120.2 . . ?
C85 C84 H84A 120.2 . . ?
C86 C85 C84 120.2(3) . . ?
C86 C85 H85A 119.9 . . ?
C84 C85 H85A 119.9 . . ?
C85 C86 C81 120.2(3) . . ?
C85 C86 H86A 119.9 . . ?
C81 C86 H86A 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 P1 C4 C5 -138.7(2) . . . . ?
C10 P1 C4 C5 111.6(2) . . . . ?
W1 P1 C4 C5 -13.0(2) . . . . ?
C40 P1 C4 C9 40.9(2) . . . . ?
C10 P1 C4 C9 -68.8(2) . . . . ?
W1 P1 C4 C9 166.61(17) . . . . ?
C9 C4 C5 C6 -1.3(4) . . . . ?
P1 C4 C5 C6 178.4(2) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C4 -1.0(4) . . . . ?
C5 C4 C9 C8 1.5(4) . . . . ?
P1 C4 C9 C8 -178.1(2) . . . . ?
C40 P1 C10 C15 2.3(2) . . . . ?
C4 P1 C10 C15 109.7(2) . . . . ?
W1 P1 C10 C15 -122.09(19) . . . . ?
C40 P1 C10 C11 176.88(19) . . . . ?
C4 P1 C10 C11 -75.7(2) . . . . ?
W1 P1 C10 C11 52.5(2) . . . . ?
C15 C10 C11 C12 0.9(4) . . . . ?
P1 C10 C11 C12 -173.9(2) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C14 -1.9(4) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C11 C10 C15 C14 -1.9(4) . . . . ?
P1 C10 C15 C14 172.62(19) . . . . ?
C13 C14 C15 C10 1.1(4) . . . . ?
C41 P2 C16 C17 -121.13(19) . . . . ?
C22 P2 C16 C17 129.3(2) . . . . ?
W1 P2 C16 C17 7.3(2) . . . . ?
C41 P2 C16 C21 59.6(2) . . . . ?
C22 P2 C16 C21 -50.0(2) . . . . ?
W1 P2 C16 C21 -171.94(15) . . . . ?
C21 C16 C17 C18 -1.3(3) . . . . ?
P2 C16 C17 C18 179.38(18) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C16 0.3(4) . . . . ?
C17 C16 C21 C20 0.7(3) . . . . ?
P2 C16 C21 C20 179.99(19) . . . . ?
C41 P2 C22 C27 -0.9(2) . . . . ?
C16 P2 C22 C27 104.2(2) . . . . ?
W1 P2 C22 C27 -130.15(19) . . . . ?
C41 P2 C22 C23 -175.90(17) . . . . ?
C16 P2 C22 C23 -70.85(19) . . . . ?
W1 P2 C22 C23 54.84(19) . . . . ?
C27 C22 C23 C24 -1.8(3) . . . . ?
P2 C22 C23 C24 173.51(18) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
C24 C25 C26 C27 -1.7(4) . . . . ?
C23 C22 C27 C26 1.8(3) . . . . ?
P2 C22 C27 C26 -173.06(19) . . . . ?
C25 C26 C27 C22 -0.1(4) . . . . ?
C42 P3 C28 C33 3.0(2) . . . . ?
C34 P3 C28 C33 -105.4(2) . . . . ?
W1 P3 C28 C33 128.20(18) . . . . ?
C42 P3 C28 C29 179.12(18) . . . . ?
C34 P3 C28 C29 70.76(19) . . . . ?
W1 P3 C28 C29 -55.67(19) . . . . ?
C33 C28 C29 C30 -0.8(3) . . . . ?
P3 C28 C29 C30 -177.20(19) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C29 C28 C33 C32 0.5(3) . . . . ?
P3 C28 C33 C32 176.64(18) . . . . ?
C31 C32 C33 C28 0.0(4) . . . . ?
C42 P3 C34 C35 155.7(2) . . . . ?
C28 P3 C34 C35 -96.7(2) . . . . ?
W1 P3 C34 C35 29.4(2) . . . . ?
C42 P3 C34 C39 -25.4(2) . . . . ?
C28 P3 C34 C39 82.2(2) . . . . ?
W1 P3 C34 C39 -151.72(18) . . . . ?
C39 C34 C35 C36 0.9(4) . . . . ?
P3 C34 C35 C36 179.8(2) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C35 C36 C37 C38 -1.5(5) . . . . ?
C36 C37 C38 C39 1.4(4) . . . . ?
C35 C34 C39 C38 -1.0(4) . . . . ?
P3 C34 C39 C38 -179.9(2) . . . . ?
C37 C38 C39 C34 -0.2(4) . . . . ?
C43 B1 C40 P1 -148.32(16) . . . . ?
C41 B1 C40 P1 90.2(2) . . . . ?
C42 B1 C40 P1 -34.7(2) . . . . ?
C10 P1 C40 B1 -167.79(16) . . . . ?
C4 P1 C40 B1 87.44(17) . . . . ?
W1 P1 C40 B1 -42.52(18) . . . . ?
C43 B1 C41 P2 -163.16(15) . . . . ?
C40 B1 C41 P2 -42.4(2) . . . . ?
C42 B1 C41 P2 82.4(2) . . . . ?
C22 P2 C41 B1 -162.07(15) . . . . ?
C16 P2 C41 B1 96.94(17) . . . . ?
W1 P2 C41 B1 -33.69(17) . . . . ?
C43 B1 C42 P3 -159.77(16) . . . . ?
C41 B1 C42 P3 -40.9(2) . . . . ?
C40 B1 C42 P3 82.8(2) . . . . ?
C34 P3 C42 B1 -165.29(17) . . . . ?
C28 P3 C42 B1 91.77(18) . . . . ?
W1 P3 C42 B1 -36.10(19) . . . . ?
C41 B1 C43 C48 -25.1(3) . . . . ?
C40 B1 C43 C48 -146.1(2) . . . . ?
C42 B1 C43 C48 94.8(2) . . . . ?
C41 B1 C43 C44 161.4(2) . . . . ?
C40 B1 C43 C44 40.4(3) . . . . ?
C42 B1 C43 C44 -78.7(3) . . . . ?
C48 C43 C44 C45 1.1(4) . . . . ?
B1 C43 C44 C45 175.1(2) . . . . ?
C43 C44 C45 C46 -1.4(4) . . . . ?
C43 C44 C45 C49 178.5(3) . . . . ?
C44 C45 C46 C47 0.2(4) . . . . ?
C49 C45 C46 C47 -179.7(3) . . . . ?
C45 C46 C47 C48 1.3(4) . . . . ?
C45 C46 C47 C50 -179.5(2) . . . . ?
C46 C47 C48 C43 -1.6(4) . . . . ?
C50 C47 C48 C43 179.2(2) . . . . ?
C44 C43 C48 C47 0.4(3) . . . . ?
B1 C43 C48 C47 -173.6(2) . . . . ?
C44 C45 C49 F1 -105.4(4) . . . . ?
C46 C45 C49 F1 74.5(4) . . . . ?
C44 C45 C49 F3 127.5(3) . . . . ?
C46 C45 C49 F3 -52.6(4) . . . . ?
C44 C45 C49 F2 15.3(4) . . . . ?
C46 C45 C49 F2 -164.8(3) . . . . ?
C46 C47 C50 F5 13.1(4) . . . . ?
C48 C47 C50 F5 -167.6(2) . . . . ?
C46 C47 C50 F4 -107.4(3) . . . . ?
C48 C47 C50 F4 71.8(3) . . . . ?
C46 C47 C50 F6 134.2(3) . . . . ?
C48 C47 C50 F6 -46.6(3) . . . . ?
P5 N1 P4 C51 109.66(19) . . . . ?
P5 N1 P4 C63 -134.32(19) . . . . ?
P5 N1 P4 C57 -12.2(2) . . . . ?
N1 P4 C51 C56 2.4(2) . . . . ?
C63 P4 C51 C56 -116.2(2) . . . . ?
C57 P4 C51 C56 128.7(2) . . . . ?
N1 P4 C51 C52 179.13(19) . . . . ?
C63 P4 C51 C52 60.6(2) . . . . ?
C57 P4 C51 C52 -54.5(2) . . . . ?
C56 C51 C52 C53 -1.2(4) . . . . ?
P4 C51 C52 C53 -178.1(2) . . . . ?
C51 C52 C53 C54 1.8(4) . . . . ?
C52 C53 C54 C55 -0.9(4) . . . . ?
C53 C54 C55 C56 -0.5(4) . . . . ?
C52 C51 C56 C55 -0.2(4) . . . . ?
P4 C51 C56 C55 176.6(2) . . . . ?
C54 C55 C56 C51 1.1(4) . . . . ?
N1 P4 C57 C58 105.1(2) . . . . ?
C51 P4 C57 C58 -18.8(2) . . . . ?
C63 P4 C57 C58 -132.0(2) . . . . ?
N1 P4 C57 C62 -70.0(2) . . . . ?
C51 P4 C57 C62 166.02(19) . . . . ?
C63 P4 C57 C62 52.8(2) . . . . ?
C62 C57 C58 C59 -1.3(4) . . . . ?
P4 C57 C58 C59 -176.4(2) . . . . ?
C57 C58 C59 C60 0.1(4) . . . . ?
C58 C59 C60 C61 1.3(4) . . . . ?
C59 C60 C61 C62 -1.5(4) . . . . ?
C60 C61 C62 C57 0.3(4) . . . . ?
C58 C57 C62 C61 1.1(4) . . . . ?
P4 C57 C62 C61 176.3(2) . . . . ?
N1 P4 C63 C68 -34.6(3) . . . . ?
C51 P4 C63 C68 85.0(2) . . . . ?
C57 P4 C63 C68 -160.7(2) . . . . ?
N1 P4 C63 C64 151.6(2) . . . . ?
C51 P4 C63 C64 -88.9(2) . . . . ?
C57 P4 C63 C64 25.4(2) . . . . ?
C68 C63 C64 C65 -0.3(4) . . . . ?
P4 C63 C64 C65 173.5(2) . . . . ?
C63 C64 C65 C66 -0.9(4) . . . . ?
C64 C65 C66 C67 1.0(5) . . . . ?
C65 C66 C67 C68 0.1(6) . . . . ?
C64 C63 C68 C67 1.3(5) . . . . ?
P4 C63 C68 C67 -172.6(3) . . . . ?
C66 C67 C68 C63 -1.2(6) . . . . ?
P4 N1 P5 C75 -37.6(2) . . . . ?
P4 N1 P5 C69 -157.53(18) . . . . ?
P4 N1 P5 C81 85.8(2) . . . . ?
N1 P5 C69 C70 3.8(2) . . . . ?
C75 P5 C69 C70 -120.6(2) . . . . ?
C81 P5 C69 C70 123.8(2) . . . . ?
N1 P5 C69 C74 -175.6(2) . . . . ?
C75 P5 C69 C74 60.1(3) . . . . ?
C81 P5 C69 C74 -55.6(3) . . . . ?
C74 C69 C70 C71 0.9(4) . . . . ?
P5 C69 C70 C71 -178.4(2) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
C70 C71 C72 C73 -0.4(5) . . . . ?
C71 C72 C73 C74 0.1(5) . . . . ?
C72 C73 C74 C69 0.7(5) . . . . ?
C70 C69 C74 C73 -1.3(4) . . . . ?
P5 C69 C74 C73 178.1(2) . . . . ?
N1 P5 C75 C76 -82.6(3) . . . . ?
C69 P5 C75 C76 36.6(3) . . . . ?
C81 P5 C75 C76 151.7(2) . . . . ?
N1 P5 C75 C80 91.3(2) . . . . ?
C69 P5 C75 C80 -149.5(2) . . . . ?
C81 P5 C75 C80 -34.4(2) . . . . ?
C80 C75 C76 C77 0.8(5) . . . . ?
P5 C75 C76 C77 174.9(3) . . . . ?
C75 C76 C77 C78 -0.8(6) . . . . ?
C76 C77 C78 C79 0.2(6) . . . . ?
C77 C78 C79 C80 0.4(5) . . . . ?
C78 C79 C80 C75 -0.4(4) . . . . ?
C76 C75 C80 C79 -0.2(4) . . . . ?
P5 C75 C80 C79 -174.2(2) . . . . ?
N1 P5 C81 C86 21.0(3) . . . . ?
C75 P5 C81 C86 148.5(2) . . . . ?
C69 P5 C81 C86 -95.6(2) . . . . ?
N1 P5 C81 C82 -163.5(2) . . . . ?
C75 P5 C81 C82 -35.9(3) . . . . ?
C69 P5 C81 C82 80.0(2) . . . . ?
C86 C81 C82 C83 -0.4(4) . . . . ?
P5 C81 C82 C83 -175.9(2) . . . . ?
C81 C82 C83 C84 1.0(4) . . . . ?
C82 C83 C84 C85 -1.0(5) . . . . ?
C83 C84 C85 C86 0.5(5) . . . . ?
C84 C85 C86 C81 0.0(5) . . . . ?
C82 C81 C86 C85 -0.1(4) . . . . ?
P5 C81 C86 C85 175.6(2) . . . . ?

_refine_diff_density_max         2.043
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.112

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT213_17158z              
;
PROBLEM: Atom F1 has ADP max/min Ratio ..... 4.8 prolat
RESPONSE: ... This atom is part of a CF3 group and not refined as 
disordered
;
_vrf_PLAT601_17158z              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 187 Ang3
RESPONSE: ... PLATON/SQUEEZE found void volume containing partially
occupied and disordered solvent of unknown composition.
;
_vrf_PLAT910_17158z              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: ... These were behind the beamstop
;
# end Validation Reply Form

####################################################################### 
# 
# 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_17173_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1824323'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            17173
_chemical_melting_point          ?
_chemical_formula_moiety         
; 'C50 H39 B Cr F6 O3 P3, C36 H30 N P2, 1.29(C4 H8 O), 0.71(C4 H10 O)'
;
_chemical_formula_sum            'C94 H86.43 B Cr F6 N O5 P5'
_chemical_formula_weight         1641.73

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cr Cr 0.3209 0.6236 '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                   13.8112(5)
_cell_length_b                   14.6992(5)
_cell_length_c                   21.4270(8)
_cell_angle_alpha                71.3030(10)
_cell_angle_beta                 80.2710(10)
_cell_angle_gamma                80.1950(10)
_cell_volume                     4029.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1711
_exptl_transmission_factor_min   0.7179
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.311
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108170
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24636
_reflns_number_gt                18534
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Shelxle Rev. 836 (Huebschle 2011)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0469P)²+3.9051P] 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         24636
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Cr1 Cr 0.33545(2) 0.02358(2) 0.78681(2) 0.01559(6) Uani 1 1 d . . . . .
P1 P 0.40819(3) 0.14052(3) 0.81442(2) 0.01459(9) Uani 1 1 d . . . . .
P2 P 0.40909(4) 0.09402(3) 0.67540(2) 0.01717(9) Uani 1 1 d . . . . .
P3 P 0.19706(3) 0.14613(3) 0.75965(2) 0.01688(9) Uani 1 1 d . . . . .
F1 F 0.58766(10) 0.54022(10) 0.56622(8) 0.0428(4) Uani 1 1 d . . . . .
F2 F 0.51377(11) 0.61858(10) 0.63307(7) 0.0391(3) Uani 1 1 d . . . . .
F3 F 0.49855(11) 0.67683(10) 0.52937(7) 0.0413(3) Uani 1 1 d . . . . .
O1 O 0.50381(11) -0.13409(10) 0.82312(7) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.23945(12) -0.12588(12) 0.76005(9) 0.0382(4) Uani 1 1 d . . . . .
O3 O 0.25245(11) -0.06667(11) 0.92794(7) 0.0285(3) Uani 1 1 d . . . . .
C1 C 0.44168(14) -0.06949(13) 0.80731(9) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.27674(14) -0.06486(14) 0.76741(10) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.28216(14) -0.02763(13) 0.87324(10) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.33689(14) 0.39502(13) 0.65005(9) 0.0188(3) Uani 1 1 d . . . . .
C5 C 0.41565(14) 0.44919(13) 0.63683(9) 0.0207(4) Uani 1 1 d . . . . .
H5 H 0.471960 0.422363 0.659769 0.025 Uiso 1 1 calc R U . . .
C6 C 0.41459(15) 0.54173(14) 0.59091(10) 0.0223(4) Uani 1 1 d . . . . .
C7 C 0.33366(16) 0.58467(14) 0.55706(10) 0.0258(4) Uani 1 1 d . . . . .
H7 H 0.332630 0.647743 0.526210 0.031 Uiso 1 1 calc R U . . .
C8 C 0.25395(15) 0.53238(14) 0.56974(10) 0.0240(4) Uani 1 1 d . . . . .
C9 C 0.25594(14) 0.44017(14) 0.61437(9) 0.0218(4) Uani 1 1 d . . . . .
H9 H 0.200615 0.406047 0.621193 0.026 Uiso 1 1 calc R U . . .
C10 C 0.50267(17) 0.59430(15) 0.57943(11) 0.0288(4) Uani 1 1 d . . . . .
C11 C 0.16511(18) 0.57681(16) 0.53446(11) 0.0321(5) Uani 1 1 d . . . . .
C12 C 0.42697(13) 0.25207(13) 0.74634(9) 0.0170(3) Uani 1 1 d . . . . .
H12A H 0.427610 0.305389 0.765059 0.020 Uiso 1 1 calc R U . . .
H12B H 0.492112 0.242915 0.720096 0.020 Uiso 1 1 calc R U . . .
C13 C 0.35983(14) 0.22033(13) 0.64148(9) 0.0189(3) Uani 1 1 d . . . . .
H13A H 0.407067 0.251901 0.603699 0.023 Uiso 1 1 calc R U . . .
H13B H 0.296930 0.223351 0.624134 0.023 Uiso 1 1 calc R U . . .
C14 C 0.22973(13) 0.26707(13) 0.74376(9) 0.0179(3) Uani 1 1 d . . . . .
H14A H 0.177788 0.315474 0.721024 0.022 Uiso 1 1 calc R U . . .
H14B H 0.232312 0.278304 0.786565 0.022 Uiso 1 1 calc R U . . .
C15 C 0.34618(13) 0.18936(12) 0.88329(9) 0.0169(3) Uani 1 1 d . . . . .
C16 C 0.39431(15) 0.25086(14) 0.90281(10) 0.0223(4) Uani 1 1 d . . . . .
H16 H 0.458221 0.265432 0.881167 0.027 Uiso 1 1 calc R U . . .
C17 C 0.35101(16) 0.29059(15) 0.95262(10) 0.0271(4) Uani 1 1 d . . . . .
H17 H 0.384769 0.332310 0.964795 0.033 Uiso 1 1 calc R U . . .
C18 C 0.25731(16) 0.26923(15) 0.98508(10) 0.0265(4) Uani 1 1 d . . . . .
H18 H 0.226713 0.296881 1.019104 0.032 Uiso 1 1 calc R U . . .
C19 C 0.20930(14) 0.20754(15) 0.96740(10) 0.0231(4) Uani 1 1 d . . . . .
H19 H 0.145816 0.192362 0.989609 0.028 Uiso 1 1 calc R U . . .
C20 C 0.25377(13) 0.16766(13) 0.91717(9) 0.0192(3) Uani 1 1 d . . . . .
H20 H 0.220390 0.124847 0.905818 0.023 Uiso 1 1 calc R U . . .
C21 C 0.52594(13) 0.09513(13) 0.84931(9) 0.0170(3) Uani 1 1 d . . . . .
C22 C 0.61228(14) 0.13903(13) 0.82642(10) 0.0211(4) Uani 1 1 d . . . . .
H22 H 0.615621 0.191470 0.786555 0.025 Uiso 1 1 calc R U . . .
C23 C 0.69405(14) 0.10618(14) 0.86190(11) 0.0243(4) Uani 1 1 d . . . . .
H23 H 0.752654 0.136528 0.846047 0.029 Uiso 1 1 calc R U . . .
C24 C 0.69011(15) 0.02970(14) 0.91999(10) 0.0240(4) Uani 1 1 d . . . . .
H24 H 0.745239 0.008810 0.944527 0.029 Uiso 1 1 calc R U . . .
C25 C 0.60597(14) -0.01617(14) 0.94221(9) 0.0216(4) Uani 1 1 d . . . . .
H25 H 0.603716 -0.069645 0.981490 0.026 Uiso 1 1 calc R U . . .
C26 C 0.52473(13) 0.01588(13) 0.90716(9) 0.0189(3) Uani 1 1 d . . . . .
H26 H 0.467288 -0.016382 0.922575 0.023 Uiso 1 1 calc R U . . .
C27 C 0.54507(14) 0.09472(14) 0.65849(9) 0.0193(3) Uani 1 1 d . . . . .
C28 C 0.59080(15) 0.17684(15) 0.62269(9) 0.0227(4) Uani 1 1 d . . . . .
H28 H 0.551258 0.237411 0.608068 0.027 Uiso 1 1 calc R U . . .
C29 C 0.69344(15) 0.17162(16) 0.60800(10) 0.0269(4) Uani 1 1 d . . . . .
H29 H 0.722998 0.228573 0.583857 0.032 Uiso 1 1 calc R U . . .
C30 C 0.75239(16) 0.08449(17) 0.62820(11) 0.0308(5) Uani 1 1 d . . . . .
H30 H 0.822338 0.081043 0.618066 0.037 Uiso 1 1 calc R U . . .
C31 C 0.70830(17) 0.00182(17) 0.66354(12) 0.0343(5) Uani 1 1 d . . . . .
H31 H 0.748240 -0.058697 0.677362 0.041 Uiso 1 1 calc R U . . .
C32 C 0.60638(16) 0.00714(16) 0.67876(11) 0.0288(4) Uani 1 1 d . . . . .
H32 H 0.577442 -0.049951 0.703512 0.035 Uiso 1 1 calc R U . . .
C33 C 0.39782(15) 0.03205(15) 0.61490(10) 0.0229(4) Uani 1 1 d . . . . .
C34 C 0.36798(18) 0.08091(18) 0.55275(11) 0.0323(5) Uani 1 1 d . . . . .
H34 H 0.351587 0.149244 0.540138 0.039 Uiso 1 1 calc R U . . .
C35 C 0.3619(2) 0.0302(2) 0.50864(13) 0.0413(6) Uani 1 1 d . . . . .
H35 H 0.339820 0.064147 0.466703 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3876(2) -0.0682(2) 0.52558(13) 0.0430(6) Uani 1 1 d . . . . .
H36 H 0.385126 -0.102118 0.494975 0.052 Uiso 1 1 calc R U . . .
C37 C 0.4171(2) -0.11779(19) 0.58714(13) 0.0402(6) Uani 1 1 d . . . . .
H37 H 0.434610 -0.185984 0.599101 0.048 Uiso 1 1 calc R U . . .
C38 C 0.42133(18) -0.06806(16) 0.63167(11) 0.0315(5) Uani 1 1 d . . . . .
H38 H 0.440568 -0.102939 0.674278 0.038 Uiso 1 1 calc R U . . .
C39 C 0.13176(14) 0.16282(15) 0.68718(10) 0.0237(4) Uani 1 1 d . . . . .
C40 C 0.06783(16) 0.24785(18) 0.66407(11) 0.0311(5) Uani 1 1 d . . . . .
H40 H 0.055916 0.294706 0.687293 0.037 Uiso 1 1 calc R U . . .
C41 C 0.02159(18) 0.2651(2) 0.60807(12) 0.0413(6) Uani 1 1 d . . . . .
H41 H -0.020760 0.323707 0.592884 0.050 Uiso 1 1 calc R U . . .
C42 C 0.0370(2) 0.1981(3) 0.57491(14) 0.0544(8) Uani 1 1 d . . . . .
H42 H 0.004328 0.209324 0.537005 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0995(3) 0.1143(3) 0.59610(16) 0.0582(8) Uani 1 1 d . . . . .
H43 H 0.111038 0.068217 0.572250 0.070 Uiso 1 1 calc R U . . .
C44 C 0.14645(19) 0.09618(19) 0.65267(13) 0.0392(6) Uani 1 1 d . . . . .
H44 H 0.188769 0.037423 0.667351 0.047 Uiso 1 1 calc R U . . .
C45 C 0.08885(13) 0.13115(14) 0.82356(9) 0.0196(4) Uani 1 1 d . . . . .
C46 C 0.04496(14) 0.20383(15) 0.85159(10) 0.0236(4) Uani 1 1 d . . . . .
H46 H 0.067760 0.265601 0.834922 0.028 Uiso 1 1 calc R U . . .
C47 C -0.03156(15) 0.18767(17) 0.90351(10) 0.0277(4) Uani 1 1 d . . . . .
H47 H -0.059855 0.237729 0.922600 0.033 Uiso 1 1 calc R U . . .
B1 B 0.33904(15) 0.28237(14) 0.69690(10) 0.0173(4) Uani 1 1 d . . . . .
P4 P 0.33116(3) 0.50533(3) 0.16986(2) 0.01720(9) Uani 1 1 d . . . . .
P5 P 0.17353(3) 0.38186(3) 0.22261(2) 0.01839(9) Uani 1 1 d . . . . .
N1 N 0.26506(12) 0.42523(12) 0.17294(8) 0.0206(3) Uani 1 1 d . . . . .
C51 C 0.05746(14) 0.45416(14) 0.20138(10) 0.0211(4) Uani 1 1 d . . . . .
C50 C 0.05189(15) 0.04216(16) 0.84735(11) 0.0262(4) Uani 1 1 d . . . . .
H50 H 0.079678 -0.007981 0.828233 0.031 Uiso 1 1 calc R U . . .
C49 C -0.02528(16) 0.02631(17) 0.89882(12) 0.0323(5) Uani 1 1 d . . . . .
H49 H -0.049974 -0.034568 0.914579 0.039 Uiso 1 1 calc R U . . .
C48 C -0.06649(15) 0.09850(18) 0.92735(10) 0.0304(5) Uani 1 1 d . . . . .
H48 H -0.118453 0.086895 0.963077 0.036 Uiso 1 1 calc R U . . .
C52 C -0.03010(15) 0.44378(15) 0.24536(11) 0.0258(4) Uani 1 1 d . . . . .
H52 H -0.029244 0.400269 0.289036 0.031 Uiso 1 1 calc R U . . .
C53 C -0.11826(16) 0.49743(16) 0.22482(12) 0.0306(5) Uani 1 1 d . . . . .
H53 H -0.177515 0.491494 0.254888 0.037 Uiso 1 1 calc R U . . .
C54 C -0.12032(16) 0.55950(16) 0.16080(13) 0.0321(5) Uani 1 1 d . . . . .
H54 H -0.181095 0.595229 0.146949 0.039 Uiso 1 1 calc R U . . .
C55 C -0.03377(17) 0.56972(16) 0.11673(12) 0.0312(5) Uani 1 1 d . . . . .
H55 H -0.035421 0.612272 0.072802 0.037 Uiso 1 1 calc R U . . .
C56 C 0.05541(15) 0.51749(14) 0.13706(11) 0.0250(4) Uani 1 1 d . . . . .
H56 H 0.114775 0.524959 0.107170 0.030 Uiso 1 1 calc R U . . .
C57 C 0.18379(15) 0.36628(15) 0.30832(10) 0.0234(4) Uani 1 1 d . . . . .
C58 C 0.2559(2) 0.29419(18) 0.33789(12) 0.0394(6) Uani 1 1 d . . . . .
H58 H 0.291780 0.251204 0.314711 0.047 Uiso 1 1 calc R U . . .
C59 C 0.2755(3) 0.2851(2) 0.40118(14) 0.0539(8) Uani 1 1 d . . . . .
H59 H 0.326692 0.237891 0.420610 0.065 Uiso 1 1 calc R U . . .
C60 C 0.2200(2) 0.3453(2) 0.43599(12) 0.0492(7) Uani 1 1 d . . . . .
H60 H 0.230603 0.336768 0.480280 0.059 Uiso 1 1 calc R U . . .
C61 C 0.14969(19) 0.4171(2) 0.40654(12) 0.0420(6) Uani 1 1 d . . . . .
H61 H 0.112825 0.459084 0.430184 0.050 Uiso 1 1 calc R U . . .
C62 C 0.13235(17) 0.42862(18) 0.34236(11) 0.0329(5) Uani 1 1 d . . . . .
H62 H 0.084947 0.479528 0.321758 0.039 Uiso 1 1 calc R U . . .
C63 C 0.16888(14) 0.26486(14) 0.21440(10) 0.0229(4) Uani 1 1 d . . . . .
C64 C 0.24709(16) 0.22265(15) 0.17844(11) 0.0261(4) Uani 1 1 d . . . . .
H64 H 0.303227 0.255562 0.158238 0.031 Uiso 1 1 calc R U . . .
C65 C 0.24263(18) 0.13212(17) 0.17223(12) 0.0340(5) Uani 1 1 d . . . . .
H65 H 0.296312 0.102606 0.148428 0.041 Uiso 1 1 calc R U . . .
C66 C 0.16015(19) 0.08515(17) 0.20066(13) 0.0372(5) Uani 1 1 d . . . . .
H66 H 0.156409 0.024317 0.195112 0.045 Uiso 1 1 calc R U . . .
C67 C 0.08288(19) 0.12626(18) 0.23722(15) 0.0420(6) Uani 1 1 d . . . . .
H67 H 0.026790 0.093199 0.257228 0.050 Uiso 1 1 calc R U . . .
C68 C 0.08749(17) 0.21565(17) 0.24456(14) 0.0368(5) Uani 1 1 d . . . . .
H68 H 0.035001 0.243382 0.270231 0.044 Uiso 1 1 calc R U . . .
C69 C 0.35038(14) 0.58203(14) 0.08569(10) 0.0216(4) Uani 1 1 d . . . . .
C70 C 0.36137(17) 0.54058(15) 0.03457(10) 0.0293(4) Uani 1 1 d . . . . .
H70 H 0.350785 0.475056 0.044090 0.035 Uiso 1 1 calc R U . . .
C71 C 0.3878(2) 0.59510(18) -0.03035(11) 0.0377(5) Uani 1 1 d . . . . .
H71 H 0.395868 0.566744 -0.065282 0.045 Uiso 1 1 calc R U . . .
C72 C 0.40253(18) 0.69090(18) -0.04431(12) 0.0373(5) Uani 1 1 d . . . . .
H72 H 0.421038 0.727860 -0.088805 0.045 Uiso 1 1 calc R U . . .
C73 C 0.39044(17) 0.73295(16) 0.00605(12) 0.0330(5) Uani 1 1 d . . . . .
H73 H 0.399740 0.798909 -0.003915 0.040 Uiso 1 1 calc R U . . .
C74 C 0.36471(15) 0.67884(15) 0.07122(11) 0.0262(4) Uani 1 1 d . . . . .
H74 H 0.356841 0.707571 0.105951 0.031 Uiso 1 1 calc R U . . .
C75 C 0.45288(13) 0.45157(13) 0.19078(9) 0.0196(3) Uani 1 1 d . . . . .
C76 C 0.52283(15) 0.51206(16) 0.18728(12) 0.0295(4) Uani 1 1 d . . . . .
H76 H 0.504803 0.580172 0.175560 0.035 Uiso 1 1 calc R U . . .
C77 C 0.61798(17) 0.47314(19) 0.20079(14) 0.0392(6) Uani 1 1 d . . . . .
H77 H 0.665102 0.514274 0.199113 0.047 Uiso 1 1 calc R U . . .
C78 C 0.64452(17) 0.37419(19) 0.21678(14) 0.0406(6) Uani 1 1 d . . . . .
H78 H 0.710154 0.347493 0.225808 0.049 Uiso 1 1 calc R U . . .
C79 C 0.57635(16) 0.31383(17) 0.21972(12) 0.0326(5) Uani 1 1 d . . . . .
H79 H 0.595384 0.245911 0.230512 0.039 Uiso 1 1 calc R U . . .
C80 C 0.47969(15) 0.35220(14) 0.20693(10) 0.0237(4) Uani 1 1 d . . . . .
H80 H 0.432601 0.310688 0.209241 0.028 Uiso 1 1 calc R U . . .
C81 C 0.28283(14) 0.58139(14) 0.22178(9) 0.0198(3) Uani 1 1 d . . . . .
C82 C 0.20038(14) 0.65008(14) 0.20502(10) 0.0229(4) Uani 1 1 d . . . . .
H82 H 0.171047 0.655986 0.166650 0.027 Uiso 1 1 calc R U . . .
C83 C 0.16151(15) 0.70944(16) 0.24435(11) 0.0278(4) Uani 1 1 d . . . . .
H83 H 0.105395 0.755905 0.233101 0.033 Uiso 1 1 calc R U . . .
C84 C 0.20471(16) 0.70087(17) 0.30013(12) 0.0311(5) Uani 1 1 d . . . . .
H84 H 0.178844 0.742578 0.326513 0.037 Uiso 1 1 calc R U . . .
C85 C 0.28512(16) 0.63214(17) 0.31774(11) 0.0305(5) Uani 1 1 d . . . . .
H85 H 0.313498 0.626005 0.356530 0.037 Uiso 1 1 calc R U . . .
C86 C 0.32450(15) 0.57198(15) 0.27869(10) 0.0246(4) Uani 1 1 d . . . . .
H86 H 0.379646 0.524618 0.290807 0.030 Uiso 1 1 calc R U . . .
F4 F 0.18353(19) 0.6193(2) 0.47081(12) 0.0609(8) Uani 0.702(2) 1 d . . P A 1
F5 F 0.1058(2) 0.6392(3) 0.56054(19) 0.0839(12) Uani 0.702(2) 1 d . . P A 1
F6 F 0.10234(15) 0.51140(16) 0.53721(12) 0.0406(5) Uani 0.702(2) 1 d . . P A 1
F4' F 0.0858(4) 0.5570(6) 0.5686(3) 0.0609(8) Uani 0.298(2) 1 d . . P A 2
F5' F 0.1820(6) 0.5632(7) 0.4767(5) 0.0839(12) Uani 0.298(2) 1 d . . P A 2
F6' F 0.1589(4) 0.6778(4) 0.5157(3) 0.0406(5) Uani 0.298(2) 1 d . . P A 2
O4 O 0.9375(2) 0.1842(2) 0.38747(15) 0.0521(7) Uani 0.709(3) 1 d . . P B 1
C87 C 0.7902(3) 0.2567(3) 0.3411(3) 0.0588(11) Uani 0.709(3) 1 d . . P B 1
H87A H 0.797820 0.319329 0.345651 0.088 Uiso 0.709(3) 1 calc R U P B 1
H87B H 0.719659 0.251092 0.344703 0.088 Uiso 0.709(3) 1 calc R U P B 1
H87C H 0.823006 0.252127 0.297778 0.088 Uiso 0.709(3) 1 calc R U P B 1
C88 C 0.8349(4) 0.1792(4) 0.3934(3) 0.0676(14) Uani 0.709(3) 1 d . . P B 1
H88A H 0.803004 0.184619 0.437270 0.081 Uiso 0.709(3) 1 calc R U P B 1
H88B H 0.824344 0.115857 0.390321 0.081 Uiso 0.709(3) 1 calc R U P B 1
C89 C 0.9860(4) 0.1116(3) 0.4352(3) 0.0576(11) Uani 0.709(3) 1 d . . P B 1
H89A H 0.982780 0.047777 0.429804 0.069 Uiso 0.709(3) 1 calc R U P B 1
H89B H 0.953462 0.111592 0.480071 0.069 Uiso 0.709(3) 1 calc R U P B 1
C90 C 1.0926(3) 0.1286(4) 0.4277(2) 0.0641(13) Uani 0.709(3) 1 d . . P B 1
H90A H 1.122243 0.136192 0.381656 0.096 Uiso 0.709(3) 1 calc R U P B 1
H90B H 1.129228 0.073284 0.457440 0.096 Uiso 0.709(3) 1 calc R U P B 1
H90C H 1.095709 0.187504 0.439006 0.096 Uiso 0.709(3) 1 calc R U P B 1
O5 O 0.9284(6) 0.2667(6) 0.3553(3) 0.060(2) Uani 0.291(3) 1 d . . P B 2
C91 C 0.8465(9) 0.2202(9) 0.3550(7) 0.0588(11) Uani 0.291(3) 1 d . . P B 2
H91A H 0.786796 0.245906 0.379808 0.071 Uiso 0.291(3) 1 calc R U P B 2
H91B H 0.833147 0.233278 0.308746 0.071 Uiso 0.291(3) 1 calc R U P B 2
C92 C 0.8675(9) 0.1213(9) 0.3842(7) 0.0676(14) Uani 0.291(3) 1 d . . P B 2
H92A H 0.910213 0.089285 0.353313 0.081 Uiso 0.291(3) 1 calc R U P B 2
H92B H 0.806628 0.089543 0.401675 0.081 Uiso 0.291(3) 1 calc R U P B 2
C93 C 0.9210(10) 0.1233(9) 0.4384(6) 0.0576(11) Uani 0.291(3) 1 d . . P B 2
H93A H 0.957455 0.059254 0.458954 0.069 Uiso 0.291(3) 1 calc R U P B 2
H93B H 0.875615 0.145315 0.473176 0.069 Uiso 0.291(3) 1 calc R U P B 2
C94 C 0.9953(8) 0.2015(8) 0.3970(5) 0.0521(7) Uani 0.291(3) 1 d . . P B 2
H94A H 1.019107 0.231812 0.425773 0.063 Uiso 0.291(3) 1 calc R U P B 2
H94B H 1.052435 0.173344 0.371567 0.063 Uiso 0.291(3) 1 calc R U P B 2
O5A O 0.9754(2) 0.2775(2) 0.03175(14) 0.0494(8) Uani 0.410(3) 1 d . . P C 1
C95A C 1.0055(5) 0.2949(5) 0.0857(4) 0.0320(14) Uani 0.410(3) 1 d . . P C 1
H95A H 1.029592 0.358986 0.071476 0.038 Uiso 0.410(3) 1 calc R U P C 1
H95B H 1.060066 0.244886 0.103347 0.038 Uiso 0.410(3) 1 calc R U P C 1
C96A C 0.9172(5) 0.2920(6) 0.1390(3) 0.0338(13) Uani 0.410(3) 1 d . . P C 1
H96A H 0.918491 0.338386 0.163612 0.041 Uiso 0.410(3) 1 calc R U P C 1
H96B H 0.914984 0.226236 0.170788 0.041 Uiso 0.410(3) 1 calc R U P C 1
C97A C 0.8306(5) 0.3215(6) 0.0984(3) 0.0386(15) Uani 0.410(3) 1 d . . P C 1
H97A H 0.819481 0.392278 0.077004 0.046 Uiso 0.410(3) 1 calc R U P C 1
H97B H 0.768669 0.298500 0.124963 0.046 Uiso 0.410(3) 1 calc R U P C 1
C98A C 0.8752(4) 0.2633(7) 0.0455(3) 0.0499(12) Uani 0.410(3) 1 d . . P C 1
H98A H 0.867654 0.193677 0.064816 0.060 Uiso 0.410(3) 1 calc R U P C 1
H98B H 0.841903 0.289946 0.004824 0.060 Uiso 0.410(3) 1 calc R U P C 1
O5B O 0.9754(2) 0.2775(2) 0.03175(14) 0.0494(8) Uani 0.258(3) 1 d . . P D 2
C95B C 0.9833(15) 0.3521(15) 0.0634(8) 0.060(5) Uani 0.258(3) 1 d . . P D 2
H95C H 1.041419 0.333806 0.088282 0.072 Uiso 0.258(3) 1 calc R U P D 2
H95D H 0.988679 0.416113 0.029803 0.072 Uiso 0.258(3) 1 calc R U P D 2
C96B C 0.8895(12) 0.3531(11) 0.1088(7) 0.050(3) Uani 0.258(3) 1 d . . P D 2
H96C H 0.841541 0.409325 0.089489 0.060 Uiso 0.258(3) 1 calc R U P D 2
H96D H 0.901650 0.355905 0.152286 0.060 Uiso 0.258(3) 1 calc R U P D 2
C97B C 0.8521(8) 0.2609(10) 0.1159(5) 0.040(2) Uani 0.258(3) 1 d . . P D 2
H97C H 0.888796 0.204299 0.145637 0.048 Uiso 0.258(3) 1 calc R U P D 2
H97D H 0.780214 0.262648 0.131314 0.048 Uiso 0.258(3) 1 calc R U P D 2
C98B C 0.8752(4) 0.2633(7) 0.0455(3) 0.0499(12) Uani 0.258(3) 1 d . . P D 2
H98C H 0.865283 0.201629 0.039538 0.060 Uiso 0.258(3) 1 calc R U P D 2
H98D H 0.834036 0.317306 0.016936 0.060 Uiso 0.258(3) 1 calc R U P D 2
O5C O 0.8660(5) 0.3495(5) 0.0120(3) 0.0536(17) Uani 0.331(2) 1 d . . P E 3
C95C C 0.8860(7) 0.4057(6) 0.0503(4) 0.0439(19) Uani 0.331(2) 1 d . . P E 3
H95E H 0.823989 0.428811 0.074451 0.053 Uiso 0.331(2) 1 calc R U P E 3
H95F H 0.918274 0.462506 0.021437 0.053 Uiso 0.331(2) 1 calc R U P E 3
C96C C 0.9546(9) 0.3387(8) 0.0986(6) 0.045(2) Uani 0.331(2) 1 d . . P E 3
H96E H 0.938522 0.349659 0.142677 0.054 Uiso 0.331(2) 1 calc R U P E 3
H96F H 1.024637 0.348065 0.081853 0.054 Uiso 0.331(2) 1 calc R U P E 3
C97C C 0.9346(6) 0.2370(6) 0.1024(5) 0.050(2) Uani 0.331(2) 1 d . . P E 3
H97E H 0.992604 0.201470 0.082580 0.060 Uiso 0.331(2) 1 calc R U P E 3
H97F H 0.915047 0.198075 0.148655 0.060 Uiso 0.331(2) 1 calc R U P E 3
C98C C 0.8482(11) 0.2640(16) 0.0606(7) 0.0499(12) Uani 0.331(2) 1 d . . P E 3
H98E H 0.845605 0.212656 0.040499 0.060 Uiso 0.331(2) 1 calc R U P E 3
H98F H 0.784455 0.272906 0.088460 0.060 Uiso 0.331(2) 1 calc R U P E 3


_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
Cr1 C2 1.828(2) . ?
Cr1 C1 1.8346(19) . ?
Cr1 C3 1.8363(19) . ?
Cr1 P1 2.3989(5) . ?
Cr1 P2 2.3996(5) . ?
Cr1 P3 2.4018(5) . ?
P1 C12 1.8351(18) . ?
P1 C21 1.8359(18) . ?
P1 C15 1.8626(18) . ?
P2 C13 1.8193(18) . ?
P2 C33 1.846(2) . ?
P2 C27 1.8528(19) . ?
P3 C14 1.8201(19) . ?
P3 C45 1.8397(19) . ?
P3 C39 1.854(2) . ?
F1 C10 1.343(3) . ?
F2 C10 1.347(3) . ?
F3 C10 1.337(2) . ?
O1 C1 1.169(2) . ?
O2 C2 1.171(2) . ?
O3 C3 1.165(2) . ?
C4 C5 1.394(3) . ?
C4 C9 1.409(3) . ?
C4 B1 1.636(3) . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 C10 1.495(3) . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(3) . ?
C8 C11 1.492(3) . ?
C9 H9 0.9500 . ?
C11 F4' 1.233(6) . ?
C11 F5' 1.293(8) . ?
C11 F4 1.306(3) . ?
C11 F5 1.320(3) . ?
C11 F6 1.382(3) . ?
C11 F6' 1.400(6) . ?
C12 B1 1.656(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.678(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 B1 1.672(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.391(3) . ?
C15 C16 1.405(3) . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C26 1.403(3) . ?
C22 C23 1.398(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 C32 1.399(3) . ?
C28 C29 1.394(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 C38 1.392(3) . ?
C34 C35 1.398(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.376(3) . ?
C39 C40 1.401(3) . ?
C40 C41 1.386(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.359(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.372(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.400(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.392(3) . ?
C45 C50 1.394(3) . ?
C46 C47 1.389(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(3) . ?
C47 H47 0.9500 . ?
P4 N1 1.5872(16) . ?
P4 C81 1.7959(19) . ?
P4 C75 1.7963(19) . ?
P4 C69 1.798(2) . ?
P5 N1 1.5881(16) . ?
P5 C63 1.797(2) . ?
P5 C57 1.803(2) . ?
P5 C51 1.806(2) . ?
C51 C56 1.396(3) . ?
C51 C52 1.400(3) . ?
C50 C49 1.389(3) . ?
C50 H50 0.9500 . ?
C49 C48 1.384(3) . ?
C49 H49 0.9500 . ?
C48 H48 0.9500 . ?
C52 C53 1.389(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.381(3) . ?
C57 C58 1.393(3) . ?
C58 C59 1.388(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.387(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.373(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.391(3) . ?
C63 C64 1.394(3) . ?
C64 C65 1.392(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.386(3) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.391(3) . ?
C69 C74 1.397(3) . ?
C70 C71 1.387(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.380(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.388(3) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.388(3) . ?
C75 C76 1.398(3) . ?
C76 C77 1.380(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.381(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.381(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.394(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.393(3) . ?
C81 C82 1.400(3) . ?
C82 C83 1.385(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.385(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.383(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
O4 C89 1.386(5) . ?
O4 C88 1.414(5) . ?
C87 C88 1.453(7) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.509(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O5 C94 1.414(13) . ?
O5 C91 1.419(14) . ?
C91 C92 1.388(17) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.489(17) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.613(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
O5A C95A 1.402(7) . ?
O5A C98A 1.402(6) . ?
C95A C96A 1.519(9) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C96A C97A 1.521(9) . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C97A C98A 1.612(9) . ?
C97A H97A 0.9900 . ?
C97A H97B 0.9900 . ?
C98A H98A 0.9900 . ?
C98A H98B 0.9900 . ?
O5B C98B 1.402(6) . ?
O5B C95B 1.489(16) . ?
C95B C96B 1.484(19) . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C96B C97B 1.485(17) . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C97B C98B 1.478(11) . ?
C97B H97C 0.9900 . ?
C97B H97D 0.9900 . ?
C98B H98C 0.9900 . ?
C98B H98D 0.9900 . ?
O5C C98C 1.38(2) . ?
O5C C95C 1.422(9) . ?
C95C C96C 1.516(14) . ?
C95C H95E 0.9900 . ?
C95C H95F 0.9900 . ?
C96C C97C 1.542(12) . ?
C96C H96E 0.9900 . ?
C96C H96F 0.9900 . ?
C97C C98C 1.53(2) . ?
C97C H97E 0.9900 . ?
C97C H97F 0.9900 . ?
C98C H98E 0.9900 . ?
C98C H98F 0.9900 . ?

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
C2 Cr1 C1 88.18(9) . . ?
C2 Cr1 C3 86.60(9) . . ?
C1 Cr1 C3 86.03(8) . . ?
C2 Cr1 P1 178.31(6) . . ?
C1 Cr1 P1 92.85(6) . . ?
C3 Cr1 P1 92.13(6) . . ?
C2 Cr1 P2 95.68(7) . . ?
C1 Cr1 P2 93.58(6) . . ?
C3 Cr1 P2 177.68(6) . . ?
P1 Cr1 P2 85.604(18) . . ?
C2 Cr1 P3 92.07(6) . . ?
C1 Cr1 P3 179.66(7) . . ?
C3 Cr1 P3 94.21(6) . . ?
P1 Cr1 P3 86.902(18) . . ?
P2 Cr1 P3 86.169(18) . . ?
C12 P1 C21 107.29(8) . . ?
C12 P1 C15 101.63(8) . . ?
C21 P1 C15 95.35(8) . . ?
C12 P1 Cr1 114.96(6) . . ?
C21 P1 Cr1 115.07(6) . . ?
C15 P1 Cr1 119.98(6) . . ?
C13 P2 C33 106.92(9) . . ?
C13 P2 C27 103.90(9) . . ?
C33 P2 C27 97.12(9) . . ?
C13 P2 Cr1 112.27(6) . . ?
C33 P2 Cr1 115.61(6) . . ?
C27 P2 Cr1 119.22(6) . . ?
C14 P3 C45 107.50(9) . . ?
C14 P3 C39 101.53(9) . . ?
C45 P3 C39 97.76(8) . . ?
C14 P3 Cr1 111.96(6) . . ?
C45 P3 Cr1 114.22(6) . . ?
C39 P3 Cr1 122.01(7) . . ?
O1 C1 Cr1 174.42(16) . . ?
O2 C2 Cr1 174.74(19) . . ?
O3 C3 Cr1 174.90(17) . . ?
C5 C4 C9 115.38(17) . . ?
C5 C4 B1 124.24(16) . . ?
C9 C4 B1 120.06(17) . . ?
C4 C5 C6 122.25(18) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 121.10(19) . . ?
C7 C6 C10 120.25(18) . . ?
C5 C6 C10 118.64(18) . . ?
C6 C7 C8 117.71(18) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C9 C8 C7 121.03(18) . . ?
C9 C8 C11 119.9(2) . . ?
C7 C8 C11 119.12(18) . . ?
C8 C9 C4 122.51(19) . . ?
C8 C9 H9 118.7 . . ?
C4 C9 H9 118.7 . . ?
F3 C10 F1 106.97(18) . . ?
F3 C10 F2 105.95(17) . . ?
F1 C10 F2 105.49(18) . . ?
F3 C10 C6 113.48(18) . . ?
F1 C10 C6 112.21(17) . . ?
F2 C10 C6 112.19(18) . . ?
F4' C11 F5' 118.0(6) . . ?
F4 C11 F5 107.6(3) . . ?
F4 C11 F6 102.8(2) . . ?
F5 C11 F6 102.2(3) . . ?
F4' C11 F6' 105.4(5) . . ?
F5' C11 F6' 100.1(5) . . ?
F4' C11 C8 114.1(3) . . ?
F5' C11 C8 108.2(3) . . ?
F4 C11 C8 115.5(2) . . ?
F5 C11 C8 113.4(2) . . ?
F6 C11 C8 114.02(18) . . ?
F6' C11 C8 109.8(3) . . ?
B1 C12 P1 111.80(12) . . ?
B1 C12 H12A 109.3 . . ?
P1 C12 H12A 109.3 . . ?
B1 C12 H12B 109.3 . . ?
P1 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
B1 C13 P2 113.60(12) . . ?
B1 C13 H13A 108.8 . . ?
P2 C13 H13A 108.8 . . ?
B1 C13 H13B 108.8 . . ?
P2 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
B1 C14 P3 111.94(12) . . ?
B1 C14 H14A 109.2 . . ?
P3 C14 H14A 109.2 . . ?
B1 C14 H14B 109.2 . . ?
P3 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 117.64(17) . . ?
C20 C15 P1 123.20(14) . . ?
C16 C15 P1 119.16(14) . . ?
C17 C16 C15 121.61(19) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.72(19) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.62(18) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.19(18) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 121.19(18) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C26 118.34(17) . . ?
C22 C21 P1 124.83(14) . . ?
C26 C21 P1 116.52(13) . . ?
C21 C22 C23 120.23(18) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.41(18) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.91(18) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.95(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.11(18) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C28 C27 C32 117.31(18) . . ?
C28 C27 P2 123.82(15) . . ?
C32 C27 P2 118.74(15) . . ?
C29 C28 C27 121.19(19) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 120.52(19) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.2(2) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 121.5(2) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C34 C33 C38 118.18(19) . . ?
C34 C33 P2 123.00(16) . . ?
C38 C33 P2 118.82(16) . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 121.1(2) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C44 C39 C40 117.6(2) . . ?
C44 C39 P3 122.55(17) . . ?
C40 C39 P3 119.75(16) . . ?
C41 C40 C39 121.4(2) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 120.5(2) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C50 118.34(18) . . ?
C46 C45 P3 122.57(15) . . ?
C50 C45 P3 119.02(15) . . ?
C47 C46 C45 121.2(2) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 119.9(2) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C4 B1 C12 111.60(15) . . ?
C4 B1 C14 109.28(14) . . ?
C12 B1 C14 108.64(14) . . ?
C4 B1 C13 103.07(14) . . ?
C12 B1 C13 112.12(15) . . ?
C14 B1 C13 112.06(15) . . ?
N1 P4 C81 115.98(9) . . ?
N1 P4 C75 111.07(9) . . ?
C81 P4 C75 107.18(9) . . ?
N1 P4 C69 109.06(9) . . ?
C81 P4 C69 107.89(9) . . ?
C75 P4 C69 105.07(9) . . ?
N1 P5 C63 107.18(9) . . ?
N1 P5 C57 113.34(9) . . ?
C63 P5 C57 107.99(10) . . ?
N1 P5 C51 112.00(9) . . ?
C63 P5 C51 106.90(9) . . ?
C57 P5 C51 109.13(9) . . ?
P4 N1 P5 133.46(11) . . ?
C56 C51 C52 119.83(18) . . ?
C56 C51 P5 117.71(15) . . ?
C52 C51 P5 122.32(16) . . ?
C49 C50 C45 120.4(2) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C48 C49 C50 120.5(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C47 C48 C49 119.60(19) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C53 C52 C51 119.7(2) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.2(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 119.9(2) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 119.9(2) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C57 C58 119.5(2) . . ?
C62 C57 P5 123.13(17) . . ?
C58 C57 P5 116.91(17) . . ?
C59 C58 C57 120.0(2) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C61 C60 C59 120.1(2) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 120.2(2) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C57 C62 C61 120.2(2) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C68 C63 C64 119.78(19) . . ?
C68 C63 P5 120.01(16) . . ?
C64 C63 P5 120.20(15) . . ?
C65 C64 C63 119.7(2) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C64 120.0(2) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.4(2) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C68 119.9(2) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.1(2) . . ?
C67 C68 H68 119.9 . . ?
C63 C68 H68 119.9 . . ?
C70 C69 C74 119.77(19) . . ?
C70 C69 P4 118.46(15) . . ?
C74 C69 P4 121.42(16) . . ?
C71 C70 C69 119.9(2) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C72 C71 C70 120.1(2) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.4(2) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.0(2) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 119.9(2) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C80 C75 C76 119.85(18) . . ?
C80 C75 P4 121.24(15) . . ?
C76 C75 P4 118.83(15) . . ?
C77 C76 C75 120.2(2) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 119.8(2) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C79 C78 C77 120.5(2) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 120.2(2) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C75 C80 C79 119.4(2) . . ?
C75 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C86 C81 C82 119.71(17) . . ?
C86 C81 P4 121.36(15) . . ?
C82 C81 P4 118.92(14) . . ?
C83 C82 C81 120.05(18) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 119.81(19) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C85 C84 C83 120.59(19) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 120.0(2) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 C81 119.79(19) . . ?
C85 C86 H86 120.1 . . ?
C81 C86 H86 120.1 . . ?
C89 O4 C88 113.7(4) . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O4 C88 C87 110.2(4) . . ?
O4 C88 H88A 109.6 . . ?
C87 C88 H88A 109.6 . . ?
O4 C88 H88B 109.6 . . ?
C87 C88 H88B 109.6 . . ?
H88A C88 H88B 108.1 . . ?
O4 C89 C90 109.2(4) . . ?
O4 C89 H89A 109.8 . . ?
C90 C89 H89A 109.8 . . ?
O4 C89 H89B 109.8 . . ?
C90 C89 H89B 109.8 . . ?
H89A C89 H89B 108.3 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C94 O5 C91 110.0(9) . . ?
C92 C91 O5 109.4(11) . . ?
C92 C91 H91A 109.8 . . ?
O5 C91 H91A 109.8 . . ?
C92 C91 H91B 109.8 . . ?
O5 C91 H91B 109.8 . . ?
H91A C91 H91B 108.2 . . ?
C91 C92 C93 98.8(11) . . ?
C91 C92 H92A 112.0 . . ?
C93 C92 H92A 112.0 . . ?
C91 C92 H92B 112.0 . . ?
C93 C92 H92B 112.0 . . ?
H92A C92 H92B 109.7 . . ?
C92 C93 C94 100.1(10) . . ?
C92 C93 H93A 111.8 . . ?
C94 C93 H93A 111.8 . . ?
C92 C93 H93B 111.8 . . ?
C94 C93 H93B 111.8 . . ?
H93A C93 H93B 109.5 . . ?
O5 C94 C93 97.9(8) . . ?
O5 C94 H94A 112.2 . . ?
C93 C94 H94A 112.2 . . ?
O5 C94 H94B 112.2 . . ?
C93 C94 H94B 112.2 . . ?
H94A C94 H94B 109.8 . . ?
C95A O5A C98A 109.8(4) . . ?
O5A C95A C96A 108.2(5) . . ?
O5A C95A H95A 110.0 . . ?
C96A C95A H95A 110.0 . . ?
O5A C95A H95B 110.0 . . ?
C96A C95A H95B 110.0 . . ?
H95A C95A H95B 108.4 . . ?
C95A C96A C97A 102.1(5) . . ?
C95A C96A H96A 111.4 . . ?
C97A C96A H96A 111.4 . . ?
C95A C96A H96B 111.4 . . ?
C97A C96A H96B 111.4 . . ?
H96A C96A H96B 109.2 . . ?
C96A C97A C98A 97.5(5) . . ?
C96A C97A H97A 112.3 . . ?
C98A C97A H97A 112.3 . . ?
C96A C97A H97B 112.3 . . ?
C98A C97A H97B 112.3 . . ?
H97A C97A H97B 109.9 . . ?
O5A C98A C97A 103.8(5) . . ?
O5A C98A H98A 111.0 . . ?
C97A C98A H98A 111.0 . . ?
O5A C98A H98B 111.0 . . ?
C97A C98A H98B 111.0 . . ?
H98A C98A H98B 109.0 . . ?
C98B O5B C95B 104.9(8) . . ?
C96B C95B O5B 103.2(9) . . ?
C96B C95B H95C 111.1 . . ?
O5B C95B H95C 111.1 . . ?
C96B C95B H95D 111.1 . . ?
O5B C95B H95D 111.1 . . ?
H95C C95B H95D 109.1 . . ?
C95B C96B C97B 104.7(11) . . ?
C95B C96B H96C 110.8 . . ?
C97B C96B H96C 110.8 . . ?
C95B C96B H96D 110.8 . . ?
C97B C96B H96D 110.8 . . ?
H96C C96B H96D 108.9 . . ?
C98B C97B C96B 97.2(9) . . ?
C98B C97B H97C 112.3 . . ?
C96B C97B H97C 112.3 . . ?
C98B C97B H97D 112.3 . . ?
C96B C97B H97D 112.3 . . ?
H97C C97B H97D 109.9 . . ?
O5B C98B C97B 102.3(6) . . ?
O5B C98B H98C 111.3 . . ?
C97B C98B H98C 111.3 . . ?
O5B C98B H98D 111.3 . . ?
C97B C98B H98D 111.3 . . ?
H98C C98B H98D 109.2 . . ?
C98C O5C C95C 101.3(9) . . ?
O5C C95C C96C 105.6(7) . . ?
O5C C95C H95E 110.6 . . ?
C96C C95C H95E 110.6 . . ?
O5C C95C H95F 110.6 . . ?
C96C C95C H95F 110.6 . . ?
H95E C95C H95F 108.8 . . ?
C95C C96C C97C 103.4(7) . . ?
C95C C96C H96E 111.1 . . ?
C97C C96C H96E 111.1 . . ?
C95C C96C H96F 111.1 . . ?
C97C C96C H96F 111.1 . . ?
H96E C96C H96F 109.0 . . ?
C98C C97C C96C 100.1(10) . . ?
C98C C97C H97E 111.8 . . ?
C96C C97C H97E 111.8 . . ?
C98C C97C H97F 111.8 . . ?
C96C C97C H97F 111.8 . . ?
H97E C97C H97F 109.5 . . ?
O5C C98C C97C 105.9(11) . . ?
O5C C98C H98E 110.6 . . ?
C97C C98C H98E 110.6 . . ?
O5C C98C H98F 110.6 . . ?
C97C C98C H98F 110.6 . . ?
H98E C98C H98F 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C4 C5 C6 -0.5(3) . . . . ?
B1 C4 C5 C6 173.00(18) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C4 C5 C6 C10 -179.49(18) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C10 C6 C7 C8 179.99(19) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C6 C7 C8 C11 179.56(19) . . . . ?
C7 C8 C9 C4 1.2(3) . . . . ?
C11 C8 C9 C4 -178.87(19) . . . . ?
C5 C4 C9 C8 -0.7(3) . . . . ?
B1 C4 C9 C8 -174.42(18) . . . . ?
C7 C6 C10 F3 -7.8(3) . . . . ?
C5 C6 C10 F3 172.75(18) . . . . ?
C7 C6 C10 F1 -129.2(2) . . . . ?
C5 C6 C10 F1 51.4(3) . . . . ?
C7 C6 C10 F2 112.2(2) . . . . ?
C5 C6 C10 F2 -67.2(2) . . . . ?
C9 C8 C11 F4' 36.8(6) . . . . ?
C7 C8 C11 F4' -143.3(5) . . . . ?
C9 C8 C11 F5' -96.8(6) . . . . ?
C7 C8 C11 F5' 83.2(6) . . . . ?
C9 C8 C11 F4 -134.6(3) . . . . ?
C7 C8 C11 F4 45.4(3) . . . . ?
C9 C8 C11 F5 100.6(3) . . . . ?
C7 C8 C11 F5 -79.4(3) . . . . ?
C9 C8 C11 F6 -15.8(3) . . . . ?
C7 C8 C11 F6 164.2(2) . . . . ?
C9 C8 C11 F6' 154.8(3) . . . . ?
C7 C8 C11 F6' -25.2(4) . . . . ?
C21 P1 C12 B1 163.03(12) . . . . ?
C15 P1 C12 B1 -97.55(13) . . . . ?
Cr1 P1 C12 B1 33.65(14) . . . . ?
C33 P2 C13 B1 166.34(13) . . . . ?
C27 P2 C13 B1 -91.61(14) . . . . ?
Cr1 P2 C13 B1 38.54(14) . . . . ?
C45 P3 C14 B1 169.55(12) . . . . ?
C39 P3 C14 B1 -88.40(13) . . . . ?
Cr1 P3 C14 B1 43.33(13) . . . . ?
C12 P1 C15 C20 122.52(15) . . . . ?
C21 P1 C15 C20 -128.58(16) . . . . ?
Cr1 P1 C15 C20 -5.53(17) . . . . ?
C12 P1 C15 C16 -57.81(16) . . . . ?
C21 P1 C15 C16 51.10(15) . . . . ?
Cr1 P1 C15 C16 174.15(12) . . . . ?
C20 C15 C16 C17 -1.6(3) . . . . ?
P1 C15 C16 C17 178.73(15) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C16 C15 C20 C19 1.7(3) . . . . ?
P1 C15 C20 C19 -178.60(14) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C12 P1 C21 C22 -0.56(19) . . . . ?
C15 P1 C21 C22 -104.51(17) . . . . ?
Cr1 P1 C21 C22 128.76(15) . . . . ?
C12 P1 C21 C26 172.96(14) . . . . ?
C15 P1 C21 C26 69.00(15) . . . . ?
Cr1 P1 C21 C26 -57.73(15) . . . . ?
C26 C21 C22 C23 -2.1(3) . . . . ?
P1 C21 C22 C23 171.35(15) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 1.7(3) . . . . ?
C23 C24 C25 C26 -1.5(3) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C22 C21 C26 C25 2.3(3) . . . . ?
P1 C21 C26 C25 -171.69(14) . . . . ?
C13 P2 C27 C28 -4.40(18) . . . . ?
C33 P2 C27 C28 105.05(17) . . . . ?
Cr1 P2 C27 C28 -130.27(15) . . . . ?
C13 P2 C27 C32 179.92(16) . . . . ?
C33 P2 C27 C32 -70.62(17) . . . . ?
Cr1 P2 C27 C32 54.06(18) . . . . ?
C32 C27 C28 C29 -0.2(3) . . . . ?
P2 C27 C28 C29 -175.93(15) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C30 C31 C32 C27 0.9(4) . . . . ?
C28 C27 C32 C31 -0.5(3) . . . . ?
P2 C27 C32 C31 175.48(18) . . . . ?
C13 P2 C33 C34 7.1(2) . . . . ?
C27 P2 C33 C34 -99.85(19) . . . . ?
Cr1 P2 C33 C34 132.89(17) . . . . ?
C13 P2 C33 C38 -173.74(17) . . . . ?
C27 P2 C33 C38 79.34(18) . . . . ?
Cr1 P2 C33 C38 -47.92(19) . . . . ?
C38 C33 C34 C35 0.1(3) . . . . ?
P2 C33 C34 C35 179.25(18) . . . . ?
C33 C34 C35 C36 -1.6(4) . . . . ?
C34 C35 C36 C37 1.7(4) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C33 -1.2(4) . . . . ?
C34 C33 C38 C37 1.3(3) . . . . ?
P2 C33 C38 C37 -177.93(18) . . . . ?
C14 P3 C39 C44 137.50(19) . . . . ?
C45 P3 C39 C44 -112.8(2) . . . . ?
Cr1 P3 C39 C44 12.2(2) . . . . ?
C14 P3 C39 C40 -39.72(18) . . . . ?
C45 P3 C39 C40 70.00(18) . . . . ?
Cr1 P3 C39 C40 -165.01(14) . . . . ?
C44 C39 C40 C41 -0.7(3) . . . . ?
P3 C39 C40 C41 176.70(18) . . . . ?
C39 C40 C41 C42 0.9(4) . . . . ?
C40 C41 C42 C43 -1.2(5) . . . . ?
C41 C42 C43 C44 1.3(5) . . . . ?
C40 C39 C44 C43 0.7(4) . . . . ?
P3 C39 C44 C43 -176.6(2) . . . . ?
C42 C43 C44 C39 -1.0(5) . . . . ?
C14 P3 C45 C46 0.15(18) . . . . ?
C39 P3 C45 C46 -104.59(17) . . . . ?
Cr1 P3 C45 C46 125.02(15) . . . . ?
C14 P3 C45 C50 -176.70(15) . . . . ?
C39 P3 C45 C50 78.56(17) . . . . ?
Cr1 P3 C45 C50 -51.82(17) . . . . ?
C50 C45 C46 C47 2.1(3) . . . . ?
P3 C45 C46 C47 -174.73(15) . . . . ?
C45 C46 C47 C48 -1.2(3) . . . . ?
C5 C4 B1 C12 19.4(2) . . . . ?
C9 C4 B1 C12 -167.42(16) . . . . ?
C5 C4 B1 C14 139.60(18) . . . . ?
C9 C4 B1 C14 -47.2(2) . . . . ?
C5 C4 B1 C13 -101.1(2) . . . . ?
C9 C4 B1 C13 72.1(2) . . . . ?
P1 C12 B1 C4 163.64(12) . . . . ?
P1 C12 B1 C14 43.08(17) . . . . ?
P1 C12 B1 C13 -81.31(16) . . . . ?
P3 C14 B1 C4 147.32(13) . . . . ?
P3 C14 B1 C12 -90.70(15) . . . . ?
P3 C14 B1 C13 33.74(18) . . . . ?
P2 C13 B1 C4 159.50(12) . . . . ?
P2 C13 B1 C12 39.35(18) . . . . ?
P2 C13 B1 C14 -83.13(16) . . . . ?
C81 P4 N1 P5 -14.40(19) . . . . ?
C75 P4 N1 P5 108.28(15) . . . . ?
C69 P4 N1 P5 -136.39(14) . . . . ?
C63 P5 N1 P4 -157.64(14) . . . . ?
C57 P5 N1 P4 -38.59(18) . . . . ?
C51 P5 N1 P4 85.42(16) . . . . ?
N1 P5 C51 C56 19.09(18) . . . . ?
C63 P5 C51 C56 -98.02(16) . . . . ?
C57 P5 C51 C56 145.43(15) . . . . ?
N1 P5 C51 C52 -165.26(15) . . . . ?
C63 P5 C51 C52 77.63(18) . . . . ?
C57 P5 C51 C52 -38.93(19) . . . . ?
C46 C45 C50 C49 -1.5(3) . . . . ?
P3 C45 C50 C49 175.49(17) . . . . ?
C45 C50 C49 C48 -0.1(3) . . . . ?
C46 C47 C48 C49 -0.5(3) . . . . ?
C50 C49 C48 C47 1.1(3) . . . . ?
C56 C51 C52 C53 -0.7(3) . . . . ?
P5 C51 C52 C53 -176.23(16) . . . . ?
C51 C52 C53 C54 1.3(3) . . . . ?
C52 C53 C54 C55 -0.9(3) . . . . ?
C53 C54 C55 C56 -0.1(3) . . . . ?
C54 C55 C56 C51 0.7(3) . . . . ?
C52 C51 C56 C55 -0.3(3) . . . . ?
P5 C51 C56 C55 175.41(16) . . . . ?
N1 P5 C57 C62 102.85(19) . . . . ?
C63 P5 C57 C62 -138.57(18) . . . . ?
C51 P5 C57 C62 -22.7(2) . . . . ?
N1 P5 C57 C58 -69.52(19) . . . . ?
C63 P5 C57 C58 49.07(19) . . . . ?
C51 P5 C57 C58 164.92(17) . . . . ?
C62 C57 C58 C59 0.2(4) . . . . ?
P5 C57 C58 C59 172.9(2) . . . . ?
C57 C58 C59 C60 2.8(4) . . . . ?
C58 C59 C60 C61 -3.6(4) . . . . ?
C59 C60 C61 C62 1.4(4) . . . . ?
C58 C57 C62 C61 -2.5(3) . . . . ?
P5 C57 C62 C61 -174.68(18) . . . . ?
C60 C61 C62 C57 1.7(4) . . . . ?
N1 P5 C63 C68 -170.35(19) . . . . ?
C57 P5 C63 C68 67.2(2) . . . . ?
C51 P5 C63 C68 -50.1(2) . . . . ?
N1 P5 C63 C64 10.3(2) . . . . ?
C57 P5 C63 C64 -112.13(18) . . . . ?
C51 P5 C63 C64 130.56(18) . . . . ?
C68 C63 C64 C65 0.8(3) . . . . ?
P5 C63 C64 C65 -179.82(18) . . . . ?
C63 C64 C65 C66 1.1(4) . . . . ?
C64 C65 C66 C67 -2.0(4) . . . . ?
C65 C66 C67 C68 1.0(4) . . . . ?
C66 C67 C68 C63 1.0(4) . . . . ?
C64 C63 C68 C67 -1.9(4) . . . . ?
P5 C63 C68 C67 178.7(2) . . . . ?
N1 P4 C69 C70 -35.93(19) . . . . ?
C81 P4 C69 C70 -162.69(16) . . . . ?
C75 P4 C69 C70 83.21(18) . . . . ?
N1 P4 C69 C74 150.86(16) . . . . ?
C81 P4 C69 C74 24.10(19) . . . . ?
C75 P4 C69 C74 -90.00(18) . . . . ?
C74 C69 C70 C71 0.9(3) . . . . ?
P4 C69 C70 C71 -172.43(18) . . . . ?
C69 C70 C71 C72 -0.5(4) . . . . ?
C70 C71 C72 C73 -0.4(4) . . . . ?
C71 C72 C73 C74 0.9(4) . . . . ?
C72 C73 C74 C69 -0.5(3) . . . . ?
C70 C69 C74 C73 -0.4(3) . . . . ?
P4 C69 C74 C73 172.70(16) . . . . ?
N1 P4 C75 C80 0.02(19) . . . . ?
C81 P4 C75 C80 127.65(17) . . . . ?
C69 P4 C75 C80 -117.76(17) . . . . ?
N1 P4 C75 C76 176.75(16) . . . . ?
C81 P4 C75 C76 -55.62(19) . . . . ?
C69 P4 C75 C76 58.97(19) . . . . ?
C80 C75 C76 C77 -1.0(3) . . . . ?
P4 C75 C76 C77 -177.74(19) . . . . ?
C75 C76 C77 C78 1.0(4) . . . . ?
C76 C77 C78 C79 -0.4(4) . . . . ?
C77 C78 C79 C80 -0.4(4) . . . . ?
C76 C75 C80 C79 0.2(3) . . . . ?
P4 C75 C80 C79 176.92(16) . . . . ?
C78 C79 C80 C75 0.4(3) . . . . ?
N1 P4 C81 C86 107.73(17) . . . . ?
C75 P4 C81 C86 -16.97(19) . . . . ?
C69 P4 C81 C86 -129.65(17) . . . . ?
N1 P4 C81 C82 -71.01(18) . . . . ?
C75 P4 C81 C82 164.28(15) . . . . ?
C69 P4 C81 C82 51.60(18) . . . . ?
C86 C81 C82 C83 1.1(3) . . . . ?
P4 C81 C82 C83 179.82(16) . . . . ?
C81 C82 C83 C84 0.2(3) . . . . ?
C82 C83 C84 C85 -1.4(3) . . . . ?
C83 C84 C85 C86 1.2(4) . . . . ?
C84 C85 C86 C81 0.2(3) . . . . ?
C82 C81 C86 C85 -1.3(3) . . . . ?
P4 C81 C86 C85 -179.99(17) . . . . ?
C89 O4 C88 C87 -179.2(4) . . . . ?
C88 O4 C89 C90 -175.4(4) . . . . ?
C94 O5 C91 C92 -12.2(15) . . . . ?
O5 C91 C92 C93 38.5(14) . . . . ?
C91 C92 C93 C94 -47.2(13) . . . . ?
C91 O5 C94 C93 -17.9(11) . . . . ?
C92 C93 C94 O5 40.0(11) . . . . ?
C98A O5A C95A C96A -0.1(8) . . . . ?
O5A C95A C96A C97A -27.1(8) . . . . ?
C95A C96A C97A C98A 38.9(7) . . . . ?
C95A O5A C98A C97A 25.9(8) . . . . ?
C96A C97A C98A O5A -40.6(7) . . . . ?
C98B O5B C95B C96B 15.4(15) . . . . ?
O5B C95B C96B C97B 17.6(17) . . . . ?
C95B C96B C97B C98B -41.8(15) . . . . ?
C95B O5B C98B C97B -42.9(12) . . . . ?
C96B C97B C98B O5B 52.3(11) . . . . ?
C98C O5C C95C C96C 44.5(11) . . . . ?
O5C C95C C96C C97C -22.4(12) . . . . ?
C95C C96C C97C C98C -6.0(11) . . . . ?
C95C O5C C98C C97C -49.3(11) . . . . ?
C96C C97C C98C O5C 33.9(12) . . . . ?

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.070


# start Validation Reply Form
_vrf_PLAT910_17173_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          11 Note  
RESPONSE: These eleven reflections were not observed throughout the experiment,
most likely due to the reflections being obscured by the beamstop. In spite
of this, data completeness is still 99.8%, which is enough for a good
refinement of data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_17144z
_database_code_depnum_ccdc_archive 'CCDC 1824319'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            17144z
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C47 H45 B P3 Tl), C6 H6'
_chemical_formula_sum            'C100 H96 B2 P6 Tl2'
_chemical_formula_weight         1913.94

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'
B B 0.0013 0.0007 '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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.1041(18)
_cell_length_b                   18.327(3)
_cell_length_c                   38.204(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.754(4)
_cell_angle_gamma                90
_cell_volume                     8465(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2737
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      36.17

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             3832
_exptl_transmission_factor_min   0.5949
_exptl_transmission_factor_max   0.7471
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.964
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5949
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / McCalester Univ.'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51299
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18619
_reflns_number_gt                16716
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+43.0102P] 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         18619
_refine_ls_number_parameters     995
_refine_ls_number_restraints     936
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.006
_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
Tl1 Tl 0.78139(2) 0.38171(2) 0.34335(2) 0.02006(5) Uani 1 1 d . U . . .
P1 P 0.82509(10) 0.26099(7) 0.29416(3) 0.0158(2) Uani 1 1 d . U . . .
P2 P 0.98417(10) 0.42192(7) 0.30662(3) 0.0173(3) Uani 1 1 d . U . . .
P3 P 0.70316(10) 0.43462(7) 0.27233(3) 0.0153(2) Uani 1 1 d . U . . .
B1 B 0.8934(5) 0.3618(3) 0.23699(14) 0.0164(10) Uani 1 1 d . U . . .
C1 C 0.9348(4) 0.3527(3) 0.19680(13) 0.0171(9) Uani 1 1 d . U . . .
C2 C 1.0461(4) 0.3493(3) 0.18891(13) 0.0176(10) Uani 1 1 d . U . . .
H2A H 1.1004 0.3528 0.2076 0.021 Uiso 1 1 calc R U . . .
C3 C 1.0819(4) 0.3411(3) 0.15457(14) 0.0244(11) Uani 1 1 d . U . . .
C4 C 1.0033(5) 0.3339(4) 0.12721(15) 0.0331(13) Uani 1 1 d . U . . .
H4A H 1.0262 0.3286 0.1039 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8908(5) 0.3345(4) 0.13365(14) 0.0321(13) Uani 1 1 d . U . . .
C6 C 0.8596(4) 0.3434(3) 0.16798(14) 0.0244(11) Uani 1 1 d . U . . .
H6A H 0.7829 0.3431 0.1722 0.029 Uiso 1 1 calc R U . . .
C7 C 1.2034(5) 0.3397(3) 0.14772(15) 0.0301(13) Uani 1 1 d . U . . .
H7A H 1.2439 0.3150 0.1671 0.045 Uiso 1 1 calc R U . . .
H7B H 1.2308 0.3898 0.1457 0.045 Uiso 1 1 calc R U . . .
H7C H 1.2147 0.3134 0.1258 0.045 Uiso 1 1 calc R U . . .
C8 C 0.8056(6) 0.3238(5) 0.10411(17) 0.0494(19) Uani 1 1 d . U . . .
H8A H 0.8340 0.3432 0.0824 0.074 Uiso 1 1 calc R U . . .
H8B H 0.7376 0.3498 0.1095 0.074 Uiso 1 1 calc R U . . .
H8C H 0.7897 0.2717 0.1013 0.074 Uiso 1 1 calc R U . . .
C9 C 0.8920(4) 0.2778(3) 0.25303(13) 0.0167(9) Uani 1 1 d . U . . .
H9A H 0.9697 0.2614 0.2562 0.020 Uiso 1 1 calc R U . . .
H9B H 0.8558 0.2460 0.2350 0.020 Uiso 1 1 calc R U . . .
C10 C 0.9824(4) 0.4169(3) 0.25880(12) 0.0162(9) Uani 1 1 d . U . . .
H10A H 0.9692 0.4669 0.2498 0.019 Uiso 1 1 calc R U . . .
H10C H 1.0576 0.4028 0.2523 0.019 Uiso 1 1 calc R U . . .
C11 C 0.7677(4) 0.3981(3) 0.23377(12) 0.0159(9) Uani 1 1 d . U . . .
H11A H 0.7173 0.3604 0.2236 0.019 Uiso 1 1 calc R U . . .
H11B H 0.7697 0.4382 0.2164 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6836(4) 0.2305(3) 0.28283(13) 0.0171(9) Uani 1 1 d . U . . .
C13 C 0.6408(4) 0.2192(3) 0.24876(14) 0.0239(11) Uani 1 1 d . U . . .
H13A H 0.6861 0.2271 0.2295 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5322(5) 0.1964(3) 0.24285(16) 0.0310(13) Uani 1 1 d . U . . .
H14A H 0.5039 0.1886 0.2195 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4647(4) 0.1848(3) 0.27049(16) 0.0301(12) Uani 1 1 d . U . . .
H15A H 0.3903 0.1695 0.2662 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5061(4) 0.1956(3) 0.30447(15) 0.0267(12) Uani 1 1 d . U . . .
H16A H 0.4601 0.1877 0.3236 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6151(4) 0.2181(3) 0.31069(13) 0.0216(11) Uani 1 1 d . U . . .
H17A H 0.6433 0.2251 0.3341 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8868(4) 0.1759(3) 0.31064(12) 0.0142(9) Uani 1 1 d . U . . .
C19 C 0.8724(5) 0.1094(3) 0.29268(14) 0.0251(11) Uani 1 1 d . U . . .
H19A H 0.8260 0.1076 0.2719 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9243(4) 0.0470(3) 0.30476(14) 0.0236(11) Uani 1 1 d . U . . .
H20A H 0.9118 0.0024 0.2925 0.028 Uiso 1 1 calc R U . . .
C21 C 0.9939(5) 0.0480(3) 0.33411(16) 0.0344(13) Uani 1 1 d . U . . .
H21A H 1.0294 0.0046 0.3423 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0117(7) 0.1130(4) 0.35163(19) 0.052(2) Uani 1 1 d . U . . .
H22A H 1.0610 0.1148 0.3717 0.063 Uiso 1 1 calc R U . . .
C23 C 0.9577(6) 0.1759(3) 0.33991(16) 0.0382(15) Uani 1 1 d . U . . .
H23A H 0.9700 0.2202 0.3524 0.046 Uiso 1 1 calc R U . . .
C24 C 1.0843(4) 0.3535(3) 0.32276(13) 0.0203(10) Uani 1 1 d . U . . .
C25 C 1.1421(4) 0.3068(3) 0.30147(14) 0.0237(11) Uani 1 1 d . U . . .
H25A H 1.1338 0.3115 0.2767 0.028 Uiso 1 1 calc R U . . .
C26 C 1.2119(5) 0.2535(4) 0.31600(16) 0.0339(14) Uani 1 1 d . U . . .
H26A H 1.2504 0.2218 0.3011 0.041 Uiso 1 1 calc R U . . .
C27 C 1.2257(5) 0.2465(4) 0.35175(17) 0.0404(15) Uani 1 1 d . U . . .
H27A H 1.2723 0.2093 0.3615 0.049 Uiso 1 1 calc R U . . .
C28 C 1.1720(5) 0.2933(4) 0.37337(15) 0.0364(14) Uani 1 1 d . U . . .
H28A H 1.1828 0.2893 0.3981 0.044 Uiso 1 1 calc R U . . .
C29 C 1.1018(5) 0.3466(3) 0.35890(14) 0.0280(12) Uani 1 1 d . U . . .
H29A H 1.0650 0.3789 0.3740 0.034 Uiso 1 1 calc R U . . .
C30 C 1.0609(4) 0.5065(3) 0.31617(12) 0.0185(10) Uani 1 1 d . U . . .
C31 C 1.1694(4) 0.5155(3) 0.30634(14) 0.0260(11) Uani 1 1 d . U . . .
H31A H 1.2064 0.4761 0.2958 0.031 Uiso 1 1 calc R U . . .
C32 C 1.2238(5) 0.5810(3) 0.31167(15) 0.0284(12) Uani 1 1 d . U . . .
H32A H 1.2979 0.5862 0.3049 0.034 Uiso 1 1 calc R U . . .
C33 C 1.1711(5) 0.6389(3) 0.32674(14) 0.0269(11) Uani 1 1 d . U . . .
H33A H 1.2090 0.6838 0.3305 0.032 Uiso 1 1 calc R U . . .
C34 C 1.0633(5) 0.6317(3) 0.33640(15) 0.0274(12) Uani 1 1 d . U . . .
H34A H 1.0264 0.6718 0.3464 0.033 Uiso 1 1 calc R U . . .
C35 C 1.0089(4) 0.5655(3) 0.33143(14) 0.0245(11) Uani 1 1 d . U . . .
H35A H 0.9352 0.5604 0.3386 0.029 Uiso 1 1 calc R U . . .
C36 C 0.7414(4) 0.5310(3) 0.27569(13) 0.0172(9) Uani 1 1 d . U . . .
C37 C 0.8108(4) 0.5662(3) 0.25274(14) 0.0210(10) Uani 1 1 d . U . . .
H37A H 0.8358 0.5408 0.2330 0.025 Uiso 1 1 calc R U . . .
C38 C 0.8431(4) 0.6376(3) 0.25861(15) 0.0254(11) Uani 1 1 d . U . . .
H38A H 0.8923 0.6603 0.2433 0.030 Uiso 1 1 calc R U . . .
C39 C 0.8045(5) 0.6768(3) 0.28667(15) 0.0279(12) Uani 1 1 d . U . . .
H39A H 0.8268 0.7259 0.2905 0.033 Uiso 1 1 calc R U . . .
C40 C 0.7328(5) 0.6430(3) 0.30908(15) 0.0274(12) Uani 1 1 d . U . . .
H40A H 0.7043 0.6695 0.3280 0.033 Uiso 1 1 calc R U . . .
C41 C 0.7035(4) 0.5713(3) 0.30381(14) 0.0221(11) Uani 1 1 d . U . . .
H41A H 0.6562 0.5485 0.3197 0.026 Uiso 1 1 calc R U . . .
C42 C 0.5572(4) 0.4412(3) 0.25706(13) 0.0195(10) Uani 1 1 d . U . . .
C43 C 0.5169(5) 0.4978(4) 0.2371(2) 0.062(3) Uani 1 1 d . U . . .
H43A H 0.5642 0.5375 0.2322 0.074 Uiso 1 1 calc R U . . .
C44 C 0.4077(6) 0.4986(4) 0.2238(3) 0.069(3) Uani 1 1 d . U . . .
H44A H 0.3809 0.5391 0.2104 0.083 Uiso 1 1 calc R U . . .
C45 C 0.3393(5) 0.4415(4) 0.22997(17) 0.0340(13) Uani 1 1 d . U . . .
H45A H 0.2645 0.4422 0.2212 0.041 Uiso 1 1 calc R U . . .
C46 C 0.3792(4) 0.3833(4) 0.24884(17) 0.0333(13) Uani 1 1 d . U . . .
H46A H 0.3329 0.3425 0.2527 0.040 Uiso 1 1 calc R U . . .
C47 C 0.4877(4) 0.3837(3) 0.26247(15) 0.0275(12) Uani 1 1 d . U . . .
H47A H 0.5143 0.3432 0.2759 0.033 Uiso 1 1 calc R U . . .
Tl2 Tl 0.55483(2) 0.41249(2) 0.50954(2) 0.02077(5) Uani 1 1 d . U . . .
P4 P 0.58149(11) 0.32367(8) 0.44771(3) 0.0221(3) Uani 1 1 d . U . . .
P5 P 0.33021(10) 0.37204(7) 0.48663(3) 0.0178(3) Uani 1 1 d . U . . .
P6 P 0.52842(11) 0.26089(8) 0.53069(4) 0.0226(3) Uani 1 1 d . U . . .
B2 B 0.4021(5) 0.2212(3) 0.46442(17) 0.0258(12) Uani 1 1 d . U . . .
C48 C 0.3347(5) 0.1508(3) 0.44670(16) 0.0334(13) Uani 1 1 d . U . . .
C49 C 0.3637(6) 0.1170(4) 0.41445(18) 0.0436(15) Uani 1 1 d . U . . .
H49A H 0.4276 0.1336 0.4034 0.052 Uiso 1 1 calc R U . . .
C50 C 0.3005(6) 0.0599(4) 0.39868(19) 0.0476(16) Uani 1 1 d . U . . .
C51 C 0.2056(6) 0.0352(4) 0.41587(19) 0.0472(16) Uani 1 1 d . U . . .
H51A H 0.1635 -0.0043 0.4061 0.057 Uiso 1 1 calc R U . . .
C52 C 0.1738(6) 0.0674(3) 0.44638(18) 0.0425(15) Uani 1 1 d . U . . .
C53 C 0.2364(6) 0.1255(3) 0.4629(2) 0.0469(16) Uani 1 1 d . U . . .
H53A H 0.2136 0.1469 0.4840 0.056 Uiso 1 1 calc R U . . .
C54 C 0.3342(8) 0.0272(5) 0.3639(2) 0.076(3) Uani 1 1 d . U . . .
H54A H 0.3025 -0.0217 0.3611 0.114 Uiso 1 1 calc R U . . .
H54B H 0.4150 0.0242 0.3638 0.114 Uiso 1 1 calc R U . . .
H54C H 0.3067 0.0584 0.3445 0.114 Uiso 1 1 calc R U . . .
C55 C 0.0686(7) 0.0440(4) 0.4620(2) 0.058(2) Uani 1 1 d . U . . .
H55A H 0.0802 0.0402 0.4875 0.087 Uiso 1 1 calc R U . . .
H55B H 0.0461 -0.0036 0.4524 0.087 Uiso 1 1 calc R U . . .
H55C H 0.0107 0.0800 0.4563 0.087 Uiso 1 1 calc R U . . .
C56 C 0.5201(5) 0.2336(3) 0.44458(14) 0.0285(12) Uani 1 1 d . U . . .
H56A H 0.5069 0.2217 0.4194 0.034 Uiso 1 1 calc R U . . .
H56B H 0.5747 0.1980 0.4544 0.034 Uiso 1 1 calc R U . . .
C57 C 0.3164(4) 0.2912(3) 0.45913(14) 0.0226(10) Uani 1 1 d . U . . .
H57A H 0.2407 0.2721 0.4616 0.027 Uiso 1 1 calc R U . . .
H57B H 0.3205 0.3076 0.4345 0.027 Uiso 1 1 calc R U . . .
C58 C 0.4299(5) 0.2017(3) 0.50692(14) 0.0251(11) Uani 1 1 d . U . . .
H58A H 0.4582 0.1511 0.5085 0.030 Uiso 1 1 calc R U . . .
H58B H 0.3594 0.2030 0.5190 0.030 Uiso 1 1 calc R U . . .
C59 C 0.7283(5) 0.3143(4) 0.43896(14) 0.0353(13) Uani 1 1 d . U . . .
C60 C 0.7735(6) 0.2491(5) 0.42777(17) 0.0523(18) Uani 1 1 d . U . . .
H60A H 0.7277 0.2083 0.4222 0.063 Uiso 1 1 calc R U . . .
C61 C 0.8893(7) 0.2452(7) 0.4250(2) 0.078(3) Uani 1 1 d . U . . .
H61A H 0.9219 0.2011 0.4175 0.093 Uiso 1 1 calc R U . . .
C62 C 0.9548(7) 0.3040(7) 0.4329(2) 0.081(3) Uani 1 1 d . U . . .
H62A H 1.0327 0.2994 0.4317 0.097 Uiso 1 1 calc R U . . .
C63 C 0.9112(6) 0.3689(7) 0.4424(2) 0.072(2) Uani 1 1 d . U . . .
H63A H 0.9574 0.4102 0.4465 0.087 Uiso 1 1 calc R U . . .
C64 C 0.7972(5) 0.3738(5) 0.44589(16) 0.0460(16) Uani 1 1 d . U . . .
H64A H 0.7661 0.4186 0.4532 0.055 Uiso 1 1 calc R U . . .
C65 C 0.5287(4) 0.3748(3) 0.40921(13) 0.0222(10) Uani 1 1 d . U . . .
C66 C 0.4728(5) 0.3439(4) 0.38061(14) 0.0326(13) Uani 1 1 d . U . . .
H66A H 0.4595 0.2928 0.3803 0.039 Uiso 1 1 calc R U . . .
C67 C 0.4354(6) 0.3862(4) 0.35222(16) 0.0418(15) Uani 1 1 d . U . . .
H67A H 0.3960 0.3642 0.3329 0.050 Uiso 1 1 calc R U . . .
C68 C 0.4556(5) 0.4604(4) 0.35216(16) 0.0343(13) Uani 1 1 d . U . . .
H68A H 0.4308 0.4895 0.3328 0.041 Uiso 1 1 calc R U . . .
C69 C 0.5117(5) 0.4918(4) 0.38033(16) 0.0364(14) Uani 1 1 d . U . . .
H69A H 0.5265 0.5427 0.3804 0.044 Uiso 1 1 calc R U . . .
C70 C 0.5470(5) 0.4494(3) 0.40876(15) 0.0330(13) Uani 1 1 d . U . . .
H70A H 0.5845 0.4719 0.4283 0.040 Uiso 1 1 calc R U . . .
C71 C 0.2389(4) 0.4412(3) 0.46560(13) 0.0183(10) Uani 1 1 d . U . . .
C72 C 0.2510(5) 0.4571(3) 0.43035(14) 0.0241(11) Uani 1 1 d . U . . .
H72A H 0.3018 0.4297 0.4175 0.029 Uiso 1 1 calc R U . . .
C73 C 0.1903(5) 0.5124(3) 0.41362(15) 0.0287(12) Uani 1 1 d . U . . .
H73A H 0.1990 0.5222 0.3895 0.034 Uiso 1 1 calc R U . . .
C74 C 0.1165(5) 0.5535(3) 0.43251(16) 0.0317(13) Uani 1 1 d . U . . .
H74A H 0.0753 0.5918 0.4214 0.038 Uiso 1 1 calc R U . . .
C75 C 0.1038(5) 0.5380(4) 0.46755(17) 0.0357(14) Uani 1 1 d . U . . .
H75A H 0.0532 0.5655 0.4805 0.043 Uiso 1 1 calc R U . . .
C76 C 0.1647(5) 0.4823(3) 0.48392(15) 0.0300(12) Uani 1 1 d . U . . .
H76A H 0.1554 0.4723 0.5080 0.036 Uiso 1 1 calc R U . . .
C77 C 0.2612(4) 0.3522(3) 0.52700(14) 0.0224(10) Uani 1 1 d . U . . .
C78 C 0.1702(5) 0.3061(4) 0.52885(16) 0.0369(15) Uani 1 1 d . U . . .
H78A H 0.1406 0.2832 0.5081 0.044 Uiso 1 1 calc R U . . .
C79 C 0.1228(5) 0.2931(4) 0.56027(17) 0.0439(16) Uani 1 1 d . U . . .
H79A H 0.0623 0.2603 0.5611 0.053 Uiso 1 1 calc R U . . .
C80 C 0.1619(5) 0.3272(4) 0.59033(17) 0.0435(16) Uani 1 1 d . U . . .
H80A H 0.1273 0.3189 0.6118 0.052 Uiso 1 1 calc R U . . .
C81 C 0.2505(6) 0.3728(5) 0.58935(17) 0.0488(18) Uani 1 1 d . U . . .
H81A H 0.2787 0.3958 0.6102 0.059 Uiso 1 1 calc R U . . .
C82 C 0.2994(5) 0.3854(4) 0.55777(16) 0.0375(15) Uani 1 1 d . U . . .
H82A H 0.3607 0.4177 0.5573 0.045 Uiso 1 1 calc R U . . .
C83 C 0.5173(4) 0.2420(3) 0.57767(14) 0.0256(11) Uani 1 1 d . U . . .
C84 C 0.4806(5) 0.1757(4) 0.59007(16) 0.0328(13) Uani 1 1 d . U . . .
H84A H 0.4568 0.1387 0.5740 0.039 Uiso 1 1 calc R U . . .
C85 C 0.4783(5) 0.1627(4) 0.62595(16) 0.0394(15) Uani 1 1 d . U . . .
H85A H 0.4535 0.1168 0.6341 0.047 Uiso 1 1 calc R U . . .
C86 C 0.5112(5) 0.2152(4) 0.64953(17) 0.0431(15) Uani 1 1 d . U . . .
H86A H 0.5088 0.2060 0.6740 0.052 Uiso 1 1 calc R U . . .
C87 C 0.5478(6) 0.2812(4) 0.63774(17) 0.0445(16) Uani 1 1 d . U . . .
H87A H 0.5710 0.3178 0.6541 0.053 Uiso 1 1 calc R U . . .
C88 C 0.5512(5) 0.2949(4) 0.60184(15) 0.0326(13) Uani 1 1 d . U . . .
H88A H 0.5768 0.3407 0.5939 0.039 Uiso 1 1 calc R U . . .
C89 C 0.6666(4) 0.2257(3) 0.52305(14) 0.0283(12) Uani 1 1 d . U . . .
C90 C 0.6878(6) 0.1539(4) 0.5156(2) 0.0476(17) Uani 1 1 d . U . . .
H90A H 0.6290 0.1195 0.5151 0.057 Uiso 1 1 calc R U . . .
C91 C 0.7962(7) 0.1302(5) 0.5087(2) 0.062(2) Uani 1 1 d . U . . .
H91A H 0.8102 0.0806 0.5033 0.074 Uiso 1 1 calc R U . . .
C92 C 0.8809(6) 0.1807(5) 0.51001(19) 0.0555(18) Uani 1 1 d . U . . .
H92A H 0.9536 0.1657 0.5051 0.067 Uiso 1 1 calc R U . . .
C93 C 0.8615(5) 0.2513(5) 0.51827(18) 0.0471(17) Uani 1 1 d . U . . .
H93A H 0.9208 0.2854 0.5195 0.057 Uiso 1 1 calc R U . . .
C94 C 0.7547(5) 0.2740(4) 0.52489(15) 0.0330(13) Uani 1 1 d . U . . .
H94A H 0.7421 0.3235 0.5308 0.040 Uiso 1 1 calc R U . . .
C95 C 0.7509(9) 0.0456(6) 0.3866(3) 0.085(3) Uani 1 1 d . U . . .
H95A H 0.7727 0.0691 0.3658 0.102 Uiso 1 1 calc R U . . .
C96 C 0.8254(10) -0.0016(6) 0.4057(3) 0.089(3) Uani 1 1 d . U . . .
H96A H 0.8968 -0.0110 0.3975 0.107 Uiso 1 1 calc R U . . .
C97 C 0.7919(8) -0.0345(6) 0.4371(3) 0.079(3) Uani 1 1 d . U . . .
H97A H 0.8399 -0.0671 0.4499 0.095 Uiso 1 1 calc R U . . .
C98 C 0.6872(9) -0.0184(6) 0.4491(3) 0.086(3) Uani 1 1 d . U . . .
H98A H 0.6636 -0.0380 0.4705 0.103 Uiso 1 1 calc R U . . .
C99 C 0.6217(9) 0.0253(5) 0.4294(3) 0.076(3) Uani 1 1 d . U . . .
H99A H 0.5502 0.0357 0.4374 0.091 Uiso 1 1 calc R U . . .
C100 C 0.6507(9) 0.0564(6) 0.3982(3) 0.091(3) Uani 1 1 d . U . . .
H10B H 0.5988 0.0856 0.3851 0.109 Uiso 1 1 calc R 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
Tl1 P1 2.9668(13) . ?
Tl1 P2 2.9777(13) . ?
Tl1 P3 2.9918(13) . ?
P1 C18 1.828(5) . ?
P1 C9 1.828(5) . ?
P1 C12 1.833(5) . ?
P2 C10 1.828(5) . ?
P2 C24 1.831(5) . ?
P2 C30 1.835(5) . ?
P3 C11 1.827(5) . ?
P3 C36 1.829(5) . ?
P3 C42 1.837(5) . ?
B1 C1 1.646(7) . ?
B1 C9 1.658(7) . ?
B1 C11 1.660(7) . ?
B1 C10 1.670(7) . ?
C1 C2 1.396(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.409(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(8) . ?
C3 C7 1.507(7) . ?
C4 C5 1.396(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(7) . ?
C5 C8 1.504(8) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10C 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.393(7) . ?
C12 C17 1.399(7) . ?
C13 C14 1.388(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.392(7) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.376(7) . ?
C18 C19 1.405(7) . ?
C19 C20 1.375(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.370(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(9) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(7) . ?
C24 C29 1.393(7) . ?
C25 C26 1.390(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.374(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.376(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.391(8) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.392(7) . ?
C30 C31 1.394(7) . ?
C31 C32 1.378(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.378(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(8) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C41 1.399(7) . ?
C36 C37 1.401(7) . ?
C37 C38 1.381(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.389(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.393(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.374(8) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.364(8) . ?
C42 C47 1.371(7) . ?
C43 C44 1.392(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.363(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.362(9) . ?
C45 H45A 0.9500 . ?
C46 C47 1.389(7) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
Tl2 P4 2.8995(14) . ?
Tl2 P5 2.9120(13) . ?
Tl2 P6 2.9153(15) . ?
Tl2 Tl2 3.5340(6) 3_666 ?
P4 C56 1.812(6) . ?
P4 C59 1.832(6) . ?
P4 C65 1.833(5) . ?
P5 C57 1.820(5) . ?
P5 C77 1.826(5) . ?
P5 C71 1.840(5) . ?
P6 C58 1.822(6) . ?
P6 C89 1.829(6) . ?
P6 C83 1.839(5) . ?
B2 C57 1.655(8) . ?
B2 C48 1.655(9) . ?
B2 C56 1.663(9) . ?
B2 C58 1.681(8) . ?
C48 C49 1.438(9) . ?
C48 C53 1.442(10) . ?
C49 C50 1.414(9) . ?
C49 H49A 0.9500 . ?
C50 C51 1.424(11) . ?
C50 C54 1.530(11) . ?
C51 C52 1.378(10) . ?
C51 H51A 0.9500 . ?
C52 C53 1.436(9) . ?
C52 C55 1.493(11) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.389(10) . ?
C59 C64 1.390(10) . ?
C60 C61 1.413(10) . ?
C60 H60A 0.9500 . ?
C61 C62 1.362(15) . ?
C61 H61A 0.9500 . ?
C62 C63 1.358(15) . ?
C62 H62A 0.9500 . ?
C63 C64 1.397(9) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C66 1.379(8) . ?
C65 C70 1.385(8) . ?
C66 C67 1.391(8) . ?
C66 H66A 0.9500 . ?
C67 C68 1.381(10) . ?
C67 H67A 0.9500 . ?
C68 C69 1.371(9) . ?
C68 H68A 0.9500 . ?
C69 C70 1.386(9) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C76 1.388(8) . ?
C71 C72 1.393(7) . ?
C72 C73 1.389(8) . ?
C72 H72A 0.9500 . ?
C73 C74 1.395(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.384(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.390(8) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 C82 1.383(8) . ?
C77 C78 1.392(8) . ?
C78 C79 1.376(8) . ?
C78 H78A 0.9500 . ?
C79 C80 1.371(10) . ?
C79 H79A 0.9500 . ?
C80 C81 1.361(10) . ?
C80 H80A 0.9500 . ?
C81 C82 1.389(8) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
C83 C84 1.386(8) . ?
C83 C88 1.387(8) . ?
C84 C85 1.393(8) . ?
C84 H84A 0.9500 . ?
C85 C86 1.364(10) . ?
C85 H85A 0.9500 . ?
C86 C87 1.373(10) . ?
C86 H86A 0.9500 . ?
C87 C88 1.397(9) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C89 C90 1.373(9) . ?
C89 C94 1.385(9) . ?
C90 C91 1.419(10) . ?
C90 H90A 0.9500 . ?
C91 C92 1.379(12) . ?
C91 H91A 0.9500 . ?
C92 C93 1.356(12) . ?
C92 H92A 0.9500 . ?
C93 C94 1.392(8) . ?
C93 H93A 0.9500 . ?
C94 H94A 0.9500 . ?
C95 C100 1.326(13) . ?
C95 C96 1.426(15) . ?
C95 H95A 0.9500 . ?
C96 C97 1.420(15) . ?
C96 H96A 0.9500 . ?
C97 C98 1.398(14) . ?
C97 H97A 0.9500 . ?
C98 C99 1.333(14) . ?
C98 H98A 0.9500 . ?
C99 C100 1.382(14) . ?
C99 H99A 0.9500 . ?
C100 H10B 0.9500 . ?

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
P1 Tl1 P2 73.14(4) . . ?
P1 Tl1 P3 74.07(4) . . ?
P2 Tl1 P3 74.02(4) . . ?
C18 P1 C9 104.4(2) . . ?
C18 P1 C12 100.6(2) . . ?
C9 P1 C12 107.2(2) . . ?
C18 P1 Tl1 120.03(15) . . ?
C9 P1 Tl1 121.23(17) . . ?
C12 P1 Tl1 100.59(16) . . ?
C10 P2 C24 106.1(2) . . ?
C10 P2 C30 102.9(2) . . ?
C24 P2 C30 101.1(2) . . ?
C10 P2 Tl1 119.20(16) . . ?
C24 P2 Tl1 102.66(17) . . ?
C30 P2 Tl1 122.41(16) . . ?
C11 P3 C36 107.1(2) . . ?
C11 P3 C42 102.1(2) . . ?
C36 P3 C42 101.2(2) . . ?
C11 P3 Tl1 118.93(16) . . ?
C36 P3 Tl1 100.46(16) . . ?
C42 P3 Tl1 124.53(17) . . ?
C1 B1 C9 105.1(4) . . ?
C1 B1 C11 106.9(4) . . ?
C9 B1 C11 112.0(4) . . ?
C1 B1 C10 108.0(4) . . ?
C9 B1 C10 113.3(4) . . ?
C11 B1 C10 111.2(4) . . ?
C2 C1 C6 114.9(4) . . ?
C2 C1 B1 123.1(4) . . ?
C6 C1 B1 121.9(4) . . ?
C1 C2 C3 123.3(5) . . ?
C1 C2 H2A 118.4 . . ?
C3 C2 H2A 118.4 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 C7 120.5(5) . . ?
C2 C3 C7 120.6(5) . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 C8 121.0(5) . . ?
C4 C5 C8 120.4(5) . . ?
C5 C6 C1 123.9(5) . . ?
C5 C6 H6A 118.0 . . ?
C1 C6 H6A 118.0 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B1 C9 P1 119.2(3) . . ?
B1 C9 H9A 107.5 . . ?
P1 C9 H9A 107.5 . . ?
B1 C9 H9B 107.5 . . ?
P1 C9 H9B 107.5 . . ?
H9A C9 H9B 107.0 . . ?
B1 C10 P2 120.4(3) . . ?
B1 C10 H10A 107.2 . . ?
P2 C10 H10A 107.2 . . ?
B1 C10 H10C 107.2 . . ?
P2 C10 H10C 107.2 . . ?
H10A C10 H10C 106.9 . . ?
B1 C11 P3 120.9(3) . . ?
B1 C11 H11A 107.1 . . ?
P3 C11 H11A 107.1 . . ?
B1 C11 H11B 107.1 . . ?
P3 C11 H11B 107.1 . . ?
H11A C11 H11B 106.8 . . ?
C13 C12 C17 118.7(5) . . ?
C13 C12 P1 124.6(4) . . ?
C17 C12 P1 116.8(4) . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 119.6(5) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C12 120.6(5) . . ?
C16 C17 H17A 119.7 . . ?
C12 C17 H17A 119.7 . . ?
C23 C18 C19 117.1(5) . . ?
C23 C18 P1 120.5(4) . . ?
C19 C18 P1 122.2(4) . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C21 C22 C23 120.0(6) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C18 C23 C22 121.8(6) . . ?
C18 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C25 C24 C29 117.9(5) . . ?
C25 C24 P2 124.6(4) . . ?
C29 C24 P2 117.5(4) . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C29 119.8(5) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C28 C29 C24 121.2(6) . . ?
C28 C29 H29A 119.4 . . ?
C24 C29 H29A 119.4 . . ?
C35 C30 C31 118.1(5) . . ?
C35 C30 P2 120.3(4) . . ?
C31 C30 P2 121.4(4) . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C32 C33 C34 120.1(5) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C33 C34 C35 119.6(5) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C34 C35 C30 121.0(5) . . ?
C34 C35 H35A 119.5 . . ?
C30 C35 H35A 119.5 . . ?
C41 C36 C37 117.8(5) . . ?
C41 C36 P3 118.2(4) . . ?
C37 C36 P3 124.0(4) . . ?
C38 C37 C36 120.6(5) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C37 C38 C39 120.8(5) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
C38 C39 C40 119.2(5) . . ?
C38 C39 H39A 120.4 . . ?
C40 C39 H39A 120.4 . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C41 C36 121.7(5) . . ?
C40 C41 H41A 119.2 . . ?
C36 C41 H41A 119.2 . . ?
C43 C42 C47 117.6(5) . . ?
C43 C42 P3 122.7(4) . . ?
C47 C42 P3 119.3(4) . . ?
C42 C43 C44 121.3(6) . . ?
C42 C43 H43A 119.4 . . ?
C44 C43 H43A 119.4 . . ?
C45 C44 C43 120.2(7) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C46 C45 C44 119.3(6) . . ?
C46 C45 H45A 120.3 . . ?
C44 C45 H45A 120.3 . . ?
C45 C46 C47 119.9(6) . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C42 C47 C46 121.6(5) . . ?
C42 C47 H47A 119.2 . . ?
C46 C47 H47A 119.2 . . ?
P4 Tl2 P5 75.58(4) . . ?
P4 Tl2 P6 73.07(4) . . ?
P5 Tl2 P6 74.19(4) . . ?
P4 Tl2 Tl2 113.38(3) . 3_666 ?
P5 Tl2 Tl2 80.39(3) . 3_666 ?
P6 Tl2 Tl2 151.29(3) . 3_666 ?
C56 P4 C59 107.5(3) . . ?
C56 P4 C65 106.7(3) . . ?
C59 P4 C65 101.8(2) . . ?
C56 P4 Tl2 120.26(18) . . ?
C59 P4 Tl2 110.4(2) . . ?
C65 P4 Tl2 108.57(18) . . ?
C57 P5 C77 107.0(3) . . ?
C57 P5 C71 105.8(2) . . ?
C77 P5 C71 102.5(2) . . ?
C57 P5 Tl2 116.07(18) . . ?
C77 P5 Tl2 104.79(17) . . ?
C71 P5 Tl2 119.24(16) . . ?
C58 P6 C89 107.0(3) . . ?
C58 P6 C83 107.3(3) . . ?
C89 P6 C83 101.5(2) . . ?
C58 P6 Tl2 120.46(18) . . ?
C89 P6 Tl2 100.3(2) . . ?
C83 P6 Tl2 117.6(2) . . ?
C57 B2 C48 105.1(4) . . ?
C57 B2 C56 112.7(5) . . ?
C48 B2 C56 109.7(5) . . ?
C57 B2 C58 112.2(5) . . ?
C48 B2 C58 107.5(4) . . ?
C56 B2 C58 109.5(4) . . ?
C49 C48 C53 118.0(6) . . ?
C49 C48 B2 123.4(6) . . ?
C53 C48 B2 118.4(6) . . ?
C50 C49 C48 122.3(7) . . ?
C50 C49 H49A 118.8 . . ?
C48 C49 H49A 118.8 . . ?
C49 C50 C51 118.1(7) . . ?
C49 C50 C54 119.9(8) . . ?
C51 C50 C54 122.1(7) . . ?
C52 C51 C50 121.3(6) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C51 C52 C53 121.7(7) . . ?
C51 C52 C55 119.5(6) . . ?
C53 C52 C55 118.7(7) . . ?
C52 C53 C48 118.7(7) . . ?
C52 C53 H53A 120.7 . . ?
C48 C53 H53A 120.7 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
B2 C56 P4 116.9(4) . . ?
B2 C56 H56A 108.1 . . ?
P4 C56 H56A 108.1 . . ?
B2 C56 H56B 108.1 . . ?
P4 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
B2 C57 P5 121.4(4) . . ?
B2 C57 H57A 107.0 . . ?
P5 C57 H57A 107.0 . . ?
B2 C57 H57B 107.0 . . ?
P5 C57 H57B 107.0 . . ?
H57A C57 H57B 106.7 . . ?
B2 C58 P6 116.8(4) . . ?
B2 C58 H58A 108.1 . . ?
P6 C58 H58A 108.1 . . ?
B2 C58 H58B 108.1 . . ?
P6 C58 H58B 108.1 . . ?
H58A C58 H58B 107.3 . . ?
C60 C59 C64 119.4(6) . . ?
C60 C59 P4 122.4(6) . . ?
C64 C59 P4 118.0(5) . . ?
C59 C60 C61 118.3(9) . . ?
C59 C60 H60A 120.9 . . ?
C61 C60 H60A 120.9 . . ?
C62 C61 C60 120.8(10) . . ?
C62 C61 H61A 119.6 . . ?
C60 C61 H61A 119.6 . . ?
C63 C62 C61 121.5(8) . . ?
C63 C62 H62A 119.3 . . ?
C61 C62 H62A 119.3 . . ?
C62 C63 C64 118.7(10) . . ?
C62 C63 H63A 120.6 . . ?
C64 C63 H63A 120.6 . . ?
C59 C64 C63 121.2(9) . . ?
C59 C64 H64A 119.4 . . ?
C63 C64 H64A 119.4 . . ?
C66 C65 C70 117.9(5) . . ?
C66 C65 P4 124.4(5) . . ?
C70 C65 P4 117.7(4) . . ?
C65 C66 C67 121.2(6) . . ?
C65 C66 H66A 119.4 . . ?
C67 C66 H66A 119.4 . . ?
C68 C67 C66 119.9(6) . . ?
C68 C67 H67A 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C69 C68 C67 119.5(6) . . ?
C69 C68 H68A 120.2 . . ?
C67 C68 H68A 120.2 . . ?
C68 C69 C70 120.1(6) . . ?
C68 C69 H69A 119.9 . . ?
C70 C69 H69A 119.9 . . ?
C65 C70 C69 121.3(6) . . ?
C65 C70 H70A 119.3 . . ?
C69 C70 H70A 119.3 . . ?
C76 C71 C72 118.3(5) . . ?
C76 C71 P5 122.9(4) . . ?
C72 C71 P5 118.6(4) . . ?
C73 C72 C71 121.4(5) . . ?
C73 C72 H72A 119.3 . . ?
C71 C72 H72A 119.3 . . ?
C72 C73 C74 119.5(5) . . ?
C72 C73 H73A 120.2 . . ?
C74 C73 H73A 120.2 . . ?
C75 C74 C73 119.6(5) . . ?
C75 C74 H74A 120.2 . . ?
C73 C74 H74A 120.2 . . ?
C74 C75 C76 120.3(6) . . ?
C74 C75 H75A 119.9 . . ?
C76 C75 H75A 119.9 . . ?
C71 C76 C75 121.0(5) . . ?
C71 C76 H76A 119.5 . . ?
C75 C76 H76A 119.5 . . ?
C82 C77 C78 117.2(5) . . ?
C82 C77 P5 118.8(4) . . ?
C78 C77 P5 124.0(4) . . ?
C79 C78 C77 120.9(6) . . ?
C79 C78 H78A 119.6 . . ?
C77 C78 H78A 119.6 . . ?
C80 C79 C78 120.7(6) . . ?
C80 C79 H79A 119.7 . . ?
C78 C79 H79A 119.7 . . ?
C81 C80 C79 119.8(6) . . ?
C81 C80 H80A 120.1 . . ?
C79 C80 H80A 120.1 . . ?
C80 C81 C82 119.7(7) . . ?
C80 C81 H81A 120.1 . . ?
C82 C81 H81A 120.1 . . ?
C77 C82 C81 121.7(6) . . ?
C77 C82 H82A 119.1 . . ?
C81 C82 H82A 119.1 . . ?
C84 C83 C88 118.4(5) . . ?
C84 C83 P6 122.6(5) . . ?
C88 C83 P6 119.0(5) . . ?
C83 C84 C85 120.5(6) . . ?
C83 C84 H84A 119.7 . . ?
C85 C84 H84A 119.7 . . ?
C86 C85 C84 120.7(7) . . ?
C86 C85 H85A 119.6 . . ?
C84 C85 H85A 119.6 . . ?
C85 C86 C87 119.6(6) . . ?
C85 C86 H86A 120.2 . . ?
C87 C86 H86A 120.2 . . ?
C86 C87 C88 120.4(7) . . ?
C86 C87 H87A 119.8 . . ?
C88 C87 H87A 119.8 . . ?
C83 C88 C87 120.5(6) . . ?
C83 C88 H88A 119.8 . . ?
C87 C88 H88A 119.8 . . ?
C90 C89 C94 118.1(6) . . ?
C90 C89 P6 123.5(5) . . ?
C94 C89 P6 118.4(5) . . ?
C89 C90 C91 121.0(7) . . ?
C89 C90 H90A 119.5 . . ?
C91 C90 H90A 119.5 . . ?
C92 C91 C90 118.7(8) . . ?
C92 C91 H91A 120.6 . . ?
C90 C91 H91A 120.6 . . ?
C93 C92 C91 120.8(7) . . ?
C93 C92 H92A 119.6 . . ?
C91 C92 H92A 119.6 . . ?
C92 C93 C94 119.9(7) . . ?
C92 C93 H93A 120.0 . . ?
C94 C93 H93A 120.0 . . ?
C89 C94 C93 121.4(7) . . ?
C89 C94 H94A 119.3 . . ?
C93 C94 H94A 119.3 . . ?
C100 C95 C96 119.0(11) . . ?
C100 C95 H95A 120.5 . . ?
C96 C95 H95A 120.5 . . ?
C97 C96 C95 119.5(11) . . ?
C97 C96 H96A 120.3 . . ?
C95 C96 H96A 120.3 . . ?
C98 C97 C96 119.1(11) . . ?
C98 C97 H97A 120.5 . . ?
C96 C97 H97A 120.5 . . ?
C99 C98 C97 117.9(12) . . ?
C99 C98 H98A 121.1 . . ?
C97 C98 H98A 121.1 . . ?
C98 C99 C100 124.3(11) . . ?
C98 C99 H99A 117.8 . . ?
C100 C99 H99A 117.8 . . ?
C95 C100 C99 120.1(12) . . ?
C95 C100 H10B 119.9 . . ?
C99 C100 H10B 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 B1 C1 C2 -84.7(6) . . . . ?
C11 B1 C1 C2 156.2(5) . . . . ?
C10 B1 C1 C2 36.5(6) . . . . ?
C9 B1 C1 C6 91.5(6) . . . . ?
C11 B1 C1 C6 -27.6(6) . . . . ?
C10 B1 C1 C6 -147.3(5) . . . . ?
C6 C1 C2 C3 3.2(7) . . . . ?
B1 C1 C2 C3 179.6(5) . . . . ?
C1 C2 C3 C4 -1.8(8) . . . . ?
C1 C2 C3 C7 178.5(5) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C7 C3 C4 C5 179.3(6) . . . . ?
C3 C4 C5 C6 0.9(10) . . . . ?
C3 C4 C5 C8 -177.7(6) . . . . ?
C4 C5 C6 C1 0.7(10) . . . . ?
C8 C5 C6 C1 179.2(6) . . . . ?
C2 C1 C6 C5 -2.6(8) . . . . ?
B1 C1 C6 C5 -179.1(5) . . . . ?
C1 B1 C9 P1 -168.1(3) . . . . ?
C11 B1 C9 P1 -52.5(5) . . . . ?
C10 B1 C9 P1 74.2(5) . . . . ?
C18 P1 C9 B1 -158.5(4) . . . . ?
C12 P1 C9 B1 95.3(4) . . . . ?
Tl1 P1 C9 B1 -19.0(4) . . . . ?
C1 B1 C10 P2 -164.6(3) . . . . ?
C9 B1 C10 P2 -48.7(5) . . . . ?
C11 B1 C10 P2 78.4(5) . . . . ?
C24 P2 C10 B1 91.0(4) . . . . ?
C30 P2 C10 B1 -163.3(4) . . . . ?
Tl1 P2 C10 B1 -24.1(4) . . . . ?
C1 B1 C11 P3 -167.2(3) . . . . ?
C9 B1 C11 P3 78.2(5) . . . . ?
C10 B1 C11 P3 -49.6(5) . . . . ?
C36 P3 C11 B1 90.3(4) . . . . ?
C42 P3 C11 B1 -163.8(4) . . . . ?
Tl1 P3 C11 B1 -22.5(4) . . . . ?
C18 P1 C12 C13 -105.6(5) . . . . ?
C9 P1 C12 C13 3.2(5) . . . . ?
Tl1 P1 C12 C13 130.8(4) . . . . ?
C18 P1 C12 C17 74.4(4) . . . . ?
C9 P1 C12 C17 -176.8(4) . . . . ?
Tl1 P1 C12 C17 -49.2(4) . . . . ?
C17 C12 C13 C14 0.3(8) . . . . ?
P1 C12 C13 C14 -179.7(5) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C15 C16 C17 C12 0.4(9) . . . . ?
C13 C12 C17 C16 -0.6(8) . . . . ?
P1 C12 C17 C16 179.3(4) . . . . ?
C9 P1 C18 C23 110.2(5) . . . . ?
C12 P1 C18 C23 -138.8(5) . . . . ?
Tl1 P1 C18 C23 -30.0(5) . . . . ?
C9 P1 C18 C19 -64.2(5) . . . . ?
C12 P1 C18 C19 46.8(5) . . . . ?
Tl1 P1 C18 C19 155.7(4) . . . . ?
C23 C18 C19 C20 2.1(8) . . . . ?
P1 C18 C19 C20 176.7(4) . . . . ?
C18 C19 C20 C21 -1.7(9) . . . . ?
C19 C20 C21 C22 -0.1(10) . . . . ?
C20 C21 C22 C23 1.4(12) . . . . ?
C19 C18 C23 C22 -0.8(10) . . . . ?
P1 C18 C23 C22 -175.5(6) . . . . ?
C21 C22 C23 C18 -0.9(12) . . . . ?
C10 P2 C24 C25 -1.9(5) . . . . ?
C30 P2 C24 C25 -109.0(5) . . . . ?
Tl1 P2 C24 C25 123.9(5) . . . . ?
C10 P2 C24 C29 179.6(4) . . . . ?
C30 P2 C24 C29 72.6(5) . . . . ?
Tl1 P2 C24 C29 -54.5(4) . . . . ?
C29 C24 C25 C26 2.2(8) . . . . ?
P2 C24 C25 C26 -176.2(5) . . . . ?
C24 C25 C26 C27 -0.6(9) . . . . ?
C25 C26 C27 C28 -1.4(10) . . . . ?
C26 C27 C28 C29 1.6(10) . . . . ?
C27 C28 C29 C24 0.1(10) . . . . ?
C25 C24 C29 C28 -2.0(8) . . . . ?
P2 C24 C29 C28 176.6(5) . . . . ?
C10 P2 C30 C35 115.4(4) . . . . ?
C24 P2 C30 C35 -135.0(4) . . . . ?
Tl1 P2 C30 C35 -22.1(5) . . . . ?
C10 P2 C30 C31 -60.2(5) . . . . ?
C24 P2 C30 C31 49.3(5) . . . . ?
Tl1 P2 C30 C31 162.2(4) . . . . ?
C35 C30 C31 C32 0.1(8) . . . . ?
P2 C30 C31 C32 175.9(4) . . . . ?
C30 C31 C32 C33 -0.3(9) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
C32 C33 C34 C35 1.1(8) . . . . ?
C33 C34 C35 C30 -1.3(8) . . . . ?
C31 C30 C35 C34 0.7(8) . . . . ?
P2 C30 C35 C34 -175.1(4) . . . . ?
C11 P3 C36 C41 -178.8(4) . . . . ?
C42 P3 C36 C41 74.7(4) . . . . ?
Tl1 P3 C36 C41 -54.0(4) . . . . ?
C11 P3 C36 C37 -2.0(5) . . . . ?
C42 P3 C36 C37 -108.5(4) . . . . ?
Tl1 P3 C36 C37 122.9(4) . . . . ?
C41 C36 C37 C38 2.1(7) . . . . ?
P3 C36 C37 C38 -174.7(4) . . . . ?
C36 C37 C38 C39 -2.2(8) . . . . ?
C37 C38 C39 C40 0.3(8) . . . . ?
C38 C39 C40 C41 1.7(8) . . . . ?
C39 C40 C41 C36 -1.8(8) . . . . ?
C37 C36 C41 C40 -0.1(8) . . . . ?
P3 C36 C41 C40 176.9(4) . . . . ?
C11 P3 C42 C43 -80.9(7) . . . . ?
C36 P3 C42 C43 29.5(7) . . . . ?
Tl1 P3 C42 C43 140.7(6) . . . . ?
C11 P3 C42 C47 91.8(5) . . . . ?
C36 P3 C42 C47 -157.8(4) . . . . ?
Tl1 P3 C42 C47 -46.6(5) . . . . ?
C47 C42 C43 C44 2.4(13) . . . . ?
P3 C42 C43 C44 175.3(7) . . . . ?
C42 C43 C44 C45 -1.4(16) . . . . ?
C43 C44 C45 C46 -0.9(14) . . . . ?
C44 C45 C46 C47 2.0(11) . . . . ?
C43 C42 C47 C46 -1.3(10) . . . . ?
P3 C42 C47 C46 -174.4(5) . . . . ?
C45 C46 C47 C42 -0.9(10) . . . . ?
C57 B2 C48 C49 109.1(6) . . . . ?
C56 B2 C48 C49 -12.3(7) . . . . ?
C58 B2 C48 C49 -131.2(6) . . . . ?
C57 B2 C48 C53 -65.8(6) . . . . ?
C56 B2 C48 C53 172.8(5) . . . . ?
C58 B2 C48 C53 53.9(7) . . . . ?
C53 C48 C49 C50 -0.9(10) . . . . ?
B2 C48 C49 C50 -175.8(6) . . . . ?
C48 C49 C50 C51 -0.6(10) . . . . ?
C48 C49 C50 C54 178.6(7) . . . . ?
C49 C50 C51 C52 2.1(10) . . . . ?
C54 C50 C51 C52 -177.1(7) . . . . ?
C50 C51 C52 C53 -2.1(10) . . . . ?
C50 C51 C52 C55 175.0(7) . . . . ?
C51 C52 C53 C48 0.5(9) . . . . ?
C55 C52 C53 C48 -176.6(6) . . . . ?
C49 C48 C53 C52 1.0(9) . . . . ?
B2 C48 C53 C52 176.2(5) . . . . ?
C57 B2 C56 P4 41.2(6) . . . . ?
C48 B2 C56 P4 157.9(4) . . . . ?
C58 B2 C56 P4 -84.4(5) . . . . ?
C59 P4 C56 B2 159.3(4) . . . . ?
C65 P4 C56 B2 -92.1(4) . . . . ?
Tl2 P4 C56 B2 31.9(5) . . . . ?
C48 B2 C57 P5 158.3(4) . . . . ?
C56 B2 C57 P5 -82.3(5) . . . . ?
C58 B2 C57 P5 41.8(6) . . . . ?
C77 P5 C57 B2 -83.0(5) . . . . ?
C71 P5 C57 B2 168.3(4) . . . . ?
Tl2 P5 C57 B2 33.5(5) . . . . ?
C57 B2 C58 P6 -77.5(5) . . . . ?
C48 B2 C58 P6 167.4(4) . . . . ?
C56 B2 C58 P6 48.4(6) . . . . ?
C89 P6 C58 B2 -85.4(5) . . . . ?
C83 P6 C58 B2 166.3(4) . . . . ?
Tl2 P6 C58 B2 28.0(5) . . . . ?
C56 P4 C59 C60 7.2(6) . . . . ?
C65 P4 C59 C60 -104.7(5) . . . . ?
Tl2 P4 C59 C60 140.1(5) . . . . ?
C56 P4 C59 C64 -168.9(4) . . . . ?
C65 P4 C59 C64 79.2(5) . . . . ?
Tl2 P4 C59 C64 -35.9(5) . . . . ?
C64 C59 C60 C61 2.0(9) . . . . ?
P4 C59 C60 C61 -174.0(5) . . . . ?
C59 C60 C61 C62 -0.3(11) . . . . ?
C60 C61 C62 C63 -2.6(12) . . . . ?
C61 C62 C63 C64 3.6(12) . . . . ?
C60 C59 C64 C63 -1.0(9) . . . . ?
P4 C59 C64 C63 175.2(5) . . . . ?
C62 C63 C64 C59 -1.8(10) . . . . ?
C56 P4 C65 C66 -12.2(6) . . . . ?
C59 P4 C65 C66 100.3(5) . . . . ?
Tl2 P4 C65 C66 -143.2(4) . . . . ?
C56 P4 C65 C70 168.2(4) . . . . ?
C59 P4 C65 C70 -79.2(5) . . . . ?
Tl2 P4 C65 C70 37.2(5) . . . . ?
C70 C65 C66 C67 -0.2(9) . . . . ?
P4 C65 C66 C67 -179.8(5) . . . . ?
C65 C66 C67 C68 0.9(10) . . . . ?
C66 C67 C68 C69 -0.5(10) . . . . ?
C67 C68 C69 C70 -0.6(10) . . . . ?
C66 C65 C70 C69 -0.9(9) . . . . ?
P4 C65 C70 C69 178.7(5) . . . . ?
C68 C69 C70 C65 1.3(9) . . . . ?
C57 P5 C71 C76 132.2(5) . . . . ?
C77 P5 C71 C76 20.2(5) . . . . ?
Tl2 P5 C71 C76 -94.9(5) . . . . ?
C57 P5 C71 C72 -53.2(5) . . . . ?
C77 P5 C71 C72 -165.2(4) . . . . ?
Tl2 P5 C71 C72 79.8(4) . . . . ?
C76 C71 C72 C73 -0.4(8) . . . . ?
P5 C71 C72 C73 -175.3(4) . . . . ?
C71 C72 C73 C74 0.7(9) . . . . ?
C72 C73 C74 C75 -0.8(9) . . . . ?
C73 C74 C75 C76 0.5(10) . . . . ?
C72 C71 C76 C75 0.1(9) . . . . ?
P5 C71 C76 C75 174.7(5) . . . . ?
C74 C75 C76 C71 -0.2(10) . . . . ?
C57 P5 C77 C82 150.0(5) . . . . ?
C71 P5 C77 C82 -99.0(5) . . . . ?
Tl2 P5 C77 C82 26.2(5) . . . . ?
C57 P5 C77 C78 -31.0(6) . . . . ?
C71 P5 C77 C78 80.0(5) . . . . ?
Tl2 P5 C77 C78 -154.8(5) . . . . ?
C82 C77 C78 C79 -1.5(10) . . . . ?
P5 C77 C78 C79 179.5(5) . . . . ?
C77 C78 C79 C80 2.0(11) . . . . ?
C78 C79 C80 C81 -1.7(11) . . . . ?
C79 C80 C81 C82 1.0(12) . . . . ?
C78 C77 C82 C81 0.8(10) . . . . ?
P5 C77 C82 C81 179.9(6) . . . . ?
C80 C81 C82 C77 -0.6(12) . . . . ?
C58 P6 C83 C84 25.7(5) . . . . ?
C89 P6 C83 C84 -86.4(5) . . . . ?
Tl2 P6 C83 C84 165.4(4) . . . . ?
C58 P6 C83 C88 -157.1(5) . . . . ?
C89 P6 C83 C88 90.8(5) . . . . ?
Tl2 P6 C83 C88 -17.4(5) . . . . ?
C88 C83 C84 C85 -0.2(9) . . . . ?
P6 C83 C84 C85 177.1(5) . . . . ?
C83 C84 C85 C86 0.6(10) . . . . ?
C84 C85 C86 C87 -0.5(10) . . . . ?
C85 C86 C87 C88 0.2(10) . . . . ?
C84 C83 C88 C87 -0.1(9) . . . . ?
P6 C83 C88 C87 -177.5(5) . . . . ?
C86 C87 C88 C83 0.2(10) . . . . ?
C58 P6 C89 C90 -27.0(6) . . . . ?
C83 P6 C89 C90 85.4(6) . . . . ?
Tl2 P6 C89 C90 -153.4(5) . . . . ?
C58 P6 C89 C94 153.1(4) . . . . ?
C83 P6 C89 C94 -94.5(5) . . . . ?
Tl2 P6 C89 C94 26.7(5) . . . . ?
C94 C89 C90 C91 -2.4(10) . . . . ?
P6 C89 C90 C91 177.7(6) . . . . ?
C89 C90 C91 C92 0.9(12) . . . . ?
C90 C91 C92 C93 1.0(12) . . . . ?
C91 C92 C93 C94 -1.3(11) . . . . ?
C90 C89 C94 C93 2.2(9) . . . . ?
P6 C89 C94 C93 -178.0(5) . . . . ?
C92 C93 C94 C89 -0.4(9) . . . . ?
C100 C95 C96 C97 -1.6(17) . . . . ?
C95 C96 C97 C98 -1.5(16) . . . . ?
C96 C97 C98 C99 2.6(15) . . . . ?
C97 C98 C99 C100 -0.8(17) . . . . ?
C96 C95 C100 C99 3.5(18) . . . . ?
C98 C99 C100 C95 -2.4(18) . . . . ?

_refine_diff_density_max         2.828
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.123

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT910_17144z              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: ... Long c-axis and these reflections were lost behind
the beamstop
;
_vrf_PLAT971_17144z              
;
PROBLEM: Check Calcd Residual Density 0.84A From C53 3.25 eA-3
RESPONSE: ... Small randomly oriented second fragment caused
this difference Fourier peak not part of the correct crystal
structure.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_17175_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1824322'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            17175_0m_a
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 'C50 H45 B O3 P3 W, C36 H30 N P2, 0.555(C4 H8 O), 0.45(C4 H10 O), 0.5(C5 H12)'
;
_chemical_formula_sum            'C92.50 H89.89 B N O4 P5 W'
_chemical_formula_weight         1629.05

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'
B B 0.0013 0.0007 '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'
W W -0.8490 6.8722 '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                   13.2825(6)
_cell_length_b                   13.7240(6)
_cell_length_c                   21.6196(11)
_cell_angle_alpha                93.123(2)
_cell_angle_beta                 96.668(2)
_cell_angle_gamma                91.892(2)
_cell_volume                     3905.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9049
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   0.6429
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.635
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81140
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22801
_reflns_number_gt                17648
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Shelxle Rev. 836 (Huebschle 2011)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0171P)²+9.8644P] 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         22801
_refine_ls_number_parameters     974
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
W1 W 0.81255(2) 0.31569(2) 0.27458(2) 0.02022(4) Uani 1 1 d . . . . .
P1 P 0.96006(7) 0.20627(7) 0.26028(4) 0.01942(18) Uani 1 1 d . . . . .
P2 P 0.77218(7) 0.27601(6) 0.15885(4) 0.01706(17) Uani 1 1 d . . . . .
P3 P 0.71449(7) 0.15719(7) 0.28326(4) 0.01908(18) Uani 1 1 d . . . . .
O1 O 0.9389(2) 0.5127(2) 0.27455(14) 0.0370(7) Uani 1 1 d . . . . .
O2 O 0.6312(2) 0.4541(2) 0.27907(19) 0.0584(10) Uani 1 1 d . . . . .
O3 O 0.8435(4) 0.3521(3) 0.41953(17) 0.0882(15) Uani 1 1 d . . . . .
C1 C 0.8936(3) 0.4379(3) 0.27231(18) 0.0256(8) Uani 1 1 d . . . . .
C2 C 0.6972(3) 0.4004(3) 0.2773(2) 0.0310(9) Uani 1 1 d . . . . .
C3 C 0.8343(4) 0.3361(3) 0.3656(2) 0.0452(12) Uani 1 1 d . . . . .
C4 C 0.8218(2) -0.0306(2) 0.13812(15) 0.0168(6) Uani 1 1 d . . . . .
C5 C 0.8989(3) -0.0454(2) 0.09991(16) 0.0194(7) Uani 1 1 d . . . . .
H5 H 0.951577 0.003598 0.101507 0.023 Uiso 1 1 calc R U . . .
C6 C 0.9028(3) -0.1274(2) 0.05986(17) 0.0215(7) Uani 1 1 d . . . . .
C7 C 0.8260(3) -0.2003(2) 0.05770(16) 0.0212(7) Uani 1 1 d . . . . .
H7 H 0.826702 -0.256424 0.030031 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7490(3) -0.1916(2) 0.09539(16) 0.0207(7) Uani 1 1 d . . . . .
C9 C 0.7481(3) -0.1067(2) 0.13427(16) 0.0211(7) Uani 1 1 d . . . . .
H9 H 0.694437 -0.100433 0.159495 0.025 Uiso 1 1 calc R U . . .
C10 C 0.9886(3) -0.1406(3) 0.02031(19) 0.0312(9) Uani 1 1 d . . . . .
H10A H 0.960686 -0.152628 -0.023532 0.047 Uiso 1 1 calc R U . . .
H10B H 1.027933 -0.196322 0.033959 0.047 Uiso 1 1 calc R U . . .
H10C H 1.032733 -0.081381 0.024871 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6701(3) -0.2723(3) 0.09723(18) 0.0270(8) Uani 1 1 d . . . . .
H11A H 0.664363 -0.313081 0.058230 0.041 Uiso 1 1 calc R U . . .
H11B H 0.604511 -0.244090 0.102242 0.041 Uiso 1 1 calc R U . . .
H11C H 0.690035 -0.312433 0.132432 0.041 Uiso 1 1 calc R U . . .
C12 C 0.9223(3) 0.0811(2) 0.23301(16) 0.0199(7) Uani 1 1 d . . . . .
H12A H 0.979073 0.051347 0.213890 0.024 Uiso 1 1 calc R U . . .
H12B H 0.910021 0.043475 0.269372 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8192(3) 0.1602(2) 0.13130(16) 0.0184(7) Uani 1 1 d . . . . .
H13A H 0.777453 0.137640 0.091859 0.022 Uiso 1 1 calc R U . . .
H13B H 0.889565 0.171566 0.121753 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7130(3) 0.0717(2) 0.21551(15) 0.0189(7) Uani 1 1 d . . . . .
H14A H 0.699372 0.005017 0.228653 0.023 Uiso 1 1 calc R U . . .
H14B H 0.655916 0.086989 0.184366 0.023 Uiso 1 1 calc R U . . .
C15 C 1.0550(3) 0.1990(3) 0.32907(16) 0.0239(8) Uani 1 1 d . . . . .
C16 C 1.0965(3) 0.1123(3) 0.34729(19) 0.0317(9) Uani 1 1 d . . . . .
H16 H 1.075829 0.052851 0.323975 0.038 Uiso 1 1 calc R U . . .
C17 C 1.1683(3) 0.1117(4) 0.3997(2) 0.0390(10) Uani 1 1 d . . . . .
H17 H 1.195417 0.051794 0.412396 0.047 Uiso 1 1 calc R U . . .
C18 C 1.2001(3) 0.1978(4) 0.4329(2) 0.0451(12) Uani 1 1 d . . . . .
H18 H 1.249816 0.197197 0.468223 0.054 Uiso 1 1 calc R U . . .
C19 C 1.1600(3) 0.2847(4) 0.4153(2) 0.0422(11) Uani 1 1 d . . . . .
H19 H 1.182388 0.344035 0.438137 0.051 Uiso 1 1 calc R U . . .
C20 C 1.0867(3) 0.2854(3) 0.36390(18) 0.0321(9) Uani 1 1 d . . . . .
H20 H 1.058039 0.345275 0.352400 0.039 Uiso 1 1 calc R U . . .
C21 C 1.0488(2) 0.2431(3) 0.20462(16) 0.0206(7) Uani 1 1 d . . . . .
C22 C 1.1230(3) 0.1816(3) 0.18743(18) 0.0277(8) Uani 1 1 d . . . . .
H22 H 1.128443 0.119289 0.204382 0.033 Uiso 1 1 calc R U . . .
C23 C 1.1890(3) 0.2094(3) 0.14603(19) 0.0320(9) Uani 1 1 d . . . . .
H23 H 1.238369 0.165651 0.134283 0.038 Uiso 1 1 calc R U . . .
C24 C 1.1838(3) 0.3006(3) 0.12159(18) 0.0271(8) Uani 1 1 d . . . . .
H24 H 1.229398 0.319761 0.093303 0.033 Uiso 1 1 calc R U . . .
C25 C 1.1116(3) 0.3629(3) 0.13892(17) 0.0242(8) Uani 1 1 d . . . . .
H25 H 1.107569 0.425763 0.122631 0.029 Uiso 1 1 calc R U . . .
C26 C 1.0445(3) 0.3347(3) 0.18006(16) 0.0217(7) Uani 1 1 d . . . . .
H26 H 0.995062 0.378563 0.191542 0.026 Uiso 1 1 calc R U . . .
C27 C 0.8158(2) 0.3674(2) 0.10762(16) 0.0184(7) Uani 1 1 d . . . . .
C28 C 0.8565(3) 0.3420(3) 0.05268(16) 0.0219(7) Uani 1 1 d . . . . .
H28 H 0.862706 0.275018 0.040769 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8880(3) 0.4130(3) 0.01504(18) 0.0268(8) Uani 1 1 d . . . . .
H29 H 0.915133 0.394547 -0.022453 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8800(3) 0.5109(3) 0.03220(19) 0.0300(9) Uani 1 1 d . . . . .
H30 H 0.901116 0.559671 0.006438 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8410(3) 0.5372(3) 0.08712(18) 0.0269(8) Uani 1 1 d . . . . .
H31 H 0.836535 0.604318 0.099300 0.032 Uiso 1 1 calc R U . . .
C32 C 0.8083(3) 0.4666(2) 0.12445(17) 0.0225(7) Uani 1 1 d . . . . .
H32 H 0.780747 0.485559 0.161688 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6376(2) 0.2654(2) 0.12472(16) 0.0180(7) Uani 1 1 d . . . . .
C34 C 0.6137(3) 0.2409(3) 0.06095(17) 0.0221(7) Uani 1 1 d . . . . .
H34 H 0.666976 0.230787 0.035828 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5145(3) 0.2310(3) 0.03379(18) 0.0250(8) Uani 1 1 d . . . . .
H35 H 0.499793 0.214270 -0.009620 0.030 Uiso 1 1 calc R U . . .
C36 C 0.4359(3) 0.2457(3) 0.07035(18) 0.0251(8) Uani 1 1 d . . . . .
H36 H 0.367364 0.238320 0.052005 0.030 Uiso 1 1 calc R U . . .
C37 C 0.4579(3) 0.2707(3) 0.13298(18) 0.0236(7) Uani 1 1 d . . . . .
H37 H 0.404292 0.281391 0.157774 0.028 Uiso 1 1 calc R U . . .
C38 C 0.5586(2) 0.2807(2) 0.16049(16) 0.0188(7) Uani 1 1 d . . . . .
H38 H 0.573067 0.297964 0.203838 0.023 Uiso 1 1 calc R U . . .
C39 C 0.5809(3) 0.1678(2) 0.29761(16) 0.0208(7) Uani 1 1 d . . . . .
C40 C 0.5017(3) 0.1161(3) 0.26133(18) 0.0254(8) Uani 1 1 d . . . . .
H40 H 0.515784 0.070820 0.228945 0.030 Uiso 1 1 calc R U . . .
C41 C 0.4011(3) 0.1303(3) 0.2721(2) 0.0319(9) Uani 1 1 d . . . . .
H41 H 0.347173 0.095243 0.246756 0.038 Uiso 1 1 calc R U . . .
C42 C 0.3805(3) 0.1950(3) 0.3196(2) 0.0379(10) Uani 1 1 d . . . . .
H42 H 0.312306 0.205060 0.326883 0.045 Uiso 1 1 calc R U . . .
C43 C 0.4592(3) 0.2451(3) 0.3564(2) 0.0347(10) Uani 1 1 d . . . . .
H43 H 0.444890 0.288611 0.389633 0.042 Uiso 1 1 calc R U . . .
C44 C 0.5585(3) 0.2331(3) 0.34565(18) 0.0287(8) Uani 1 1 d . . . . .
H44 H 0.611830 0.269246 0.370908 0.034 Uiso 1 1 calc R U . . .
C45 C 0.7575(3) 0.0802(3) 0.34790(16) 0.0227(7) Uani 1 1 d . . . . .
C46 C 0.7026(3) -0.0059(3) 0.35620(17) 0.0266(8) Uani 1 1 d . . . . .
H46 H 0.640057 -0.021159 0.330937 0.032 Uiso 1 1 calc R U . . .
C47 C 0.7380(3) -0.0692(3) 0.40060(19) 0.0348(9) Uani 1 1 d . . . . .
H47 H 0.700365 -0.127794 0.405501 0.042 Uiso 1 1 calc R U . . .
B1 B 0.8183(3) 0.0713(3) 0.18102(18) 0.0181(7) Uani 1 1 d . . . . .
P4 P 0.34681(7) 0.76702(6) 0.17854(4) 0.01909(18) Uani 1 1 d . . . . .
P5 P 0.43954(7) 0.73993(6) 0.30564(4) 0.02132(19) Uani 1 1 d . . . . .
N1 N 0.4150(2) 0.7944(2) 0.24268(14) 0.0222(6) Uani 1 1 d . . . . .
C51 C 0.3885(3) 0.6622(2) 0.13584(16) 0.0197(7) Uani 1 1 d . . . . .
C50 C 0.8460(3) 0.1031(3) 0.38707(18) 0.0342(9) Uani 1 1 d . . . . .
H50 H 0.882286 0.162973 0.383712 0.041 Uiso 1 1 calc R U . . .
C49 C 0.8823(4) 0.0389(4) 0.4314(2) 0.0489(13) Uani 1 1 d . . . . .
H49 H 0.944275 0.054328 0.457195 0.059 Uiso 1 1 calc R U . . .
C48 C 0.8289(4) -0.0465(4) 0.4381(2) 0.0434(11) Uani 1 1 d . . . . .
H48 H 0.854158 -0.090160 0.468263 0.052 Uiso 1 1 calc R U . . .
C52 C 0.3396(3) 0.6331(3) 0.07710(17) 0.0263(8) Uani 1 1 d . . . . .
H52 H 0.283929 0.668413 0.059673 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3709(3) 0.5534(3) 0.04386(19) 0.0314(9) Uani 1 1 d . . . . .
H53 H 0.337068 0.534065 0.003696 0.038 Uiso 1 1 calc R U . . .
C54 C 0.4518(3) 0.5017(3) 0.06928(18) 0.0273(8) Uani 1 1 d . . . . .
H54 H 0.472689 0.445933 0.046843 0.033 Uiso 1 1 calc R U . . .
C55 C 0.5022(3) 0.5308(3) 0.12698(19) 0.0289(8) Uani 1 1 d . . . . .
H55 H 0.558156 0.495422 0.144014 0.035 Uiso 1 1 calc R U . . .
C56 C 0.4716(3) 0.6114(3) 0.16018(17) 0.0251(8) Uani 1 1 d . . . . .
H56 H 0.507329 0.632013 0.199598 0.030 Uiso 1 1 calc R U . . .
C57 C 0.3552(3) 0.8671(2) 0.12870(16) 0.0204(7) Uani 1 1 d . . . . .
C58 C 0.4460(3) 0.9208(2) 0.13068(17) 0.0222(7) Uani 1 1 d . . . . .
H58 H 0.500728 0.909555 0.161511 0.027 Uiso 1 1 calc R U . . .
C59 C 0.4572(3) 0.9906(3) 0.08806(18) 0.0293(8) Uani 1 1 d . . . . .
H59 H 0.519368 1.027436 0.089677 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3773(3) 1.0067(3) 0.04277(18) 0.0297(9) Uani 1 1 d . . . . .
H60 H 0.385501 1.053641 0.012840 0.036 Uiso 1 1 calc R U . . .
C61 C 0.2863(3) 0.9550(3) 0.04107(18) 0.0283(8) Uani 1 1 d . . . . .
H61 H 0.231365 0.967398 0.010651 0.034 Uiso 1 1 calc R U . . .
C62 C 0.2749(3) 0.8848(3) 0.08390(18) 0.0267(8) Uani 1 1 d . . . . .
H62 H 0.212269 0.848888 0.082614 0.032 Uiso 1 1 calc R U . . .
C63 C 0.2138(3) 0.7468(3) 0.18490(16) 0.0216(7) Uani 1 1 d . . . . .
C64 C 0.1589(3) 0.8259(3) 0.2038(2) 0.0364(10) Uani 1 1 d . . . . .
H64 H 0.191538 0.888615 0.212303 0.044 Uiso 1 1 calc R U . . .
C65 C 0.0569(3) 0.8126(3) 0.2101(2) 0.0446(12) Uani 1 1 d . . . . .
H65 H 0.019209 0.866490 0.222556 0.054 Uiso 1 1 calc R U . . .
C66 C 0.0099(3) 0.7210(3) 0.1984(2) 0.0391(10) Uani 1 1 d . . . . .
H66 H -0.060164 0.712265 0.202654 0.047 Uiso 1 1 calc R U . . .
C67 C 0.0637(3) 0.6426(3) 0.1806(2) 0.0355(10) Uani 1 1 d . . . . .
H67 H 0.031157 0.579663 0.173244 0.043 Uiso 1 1 calc R U . . .
C68 C 0.1655(3) 0.6552(3) 0.17335(18) 0.0281(8) Uani 1 1 d . . . . .
H68 H 0.202399 0.601070 0.160452 0.034 Uiso 1 1 calc R U . . .
C69 C 0.4127(3) 0.8174(3) 0.37097(18) 0.0292(8) Uani 1 1 d . . . . .
C70 C 0.4150(3) 0.9180(3) 0.3663(2) 0.0311(9) Uani 1 1 d . . . . .
H70 H 0.425842 0.945057 0.327947 0.037 Uiso 1 1 calc R U . . .
C71 C 0.4014(4) 0.9786(3) 0.4178(2) 0.0439(11) Uani 1 1 d . . . . .
H71 H 0.404185 1.047426 0.414938 0.053 Uiso 1 1 calc R U . . .
C72 C 0.3840(4) 0.9400(4) 0.4727(2) 0.0552(15) Uani 1 1 d . . . . .
H72 H 0.373585 0.982011 0.507563 0.066 Uiso 1 1 calc R U . . .
C73 C 0.3813(5) 0.8394(4) 0.4777(2) 0.0688(18) Uani 1 1 d . . . . .
H73 H 0.369544 0.812743 0.515938 0.083 Uiso 1 1 calc R U . . .
C74 C 0.3959(5) 0.7783(4) 0.4269(2) 0.0565(15) Uani 1 1 d . . . . .
H74 H 0.394438 0.709561 0.430294 0.068 Uiso 1 1 calc R U . . .
C75 C 0.3708(3) 0.6259(3) 0.30807(17) 0.0235(7) Uani 1 1 d . . . . .
C76 C 0.2684(3) 0.6258(3) 0.3167(2) 0.0380(10) Uani 1 1 d . . . . .
H76 H 0.237729 0.685035 0.327387 0.046 Uiso 1 1 calc R U . . .
C77 C 0.2111(4) 0.5376(4) 0.3093(2) 0.0506(13) Uani 1 1 d . . . . .
H77 H 0.141245 0.536978 0.314932 0.061 Uiso 1 1 calc R U . . .
C78 C 0.2554(4) 0.4516(3) 0.2939(2) 0.0470(12) Uani 1 1 d . . . . .
H78 H 0.215877 0.392102 0.288403 0.056 Uiso 1 1 calc R U . . .
C79 C 0.3559(4) 0.4518(3) 0.2866(2) 0.0406(11) Uani 1 1 d . . . . .
H79 H 0.386146 0.391950 0.276711 0.049 Uiso 1 1 calc R U . . .
C80 C 0.4147(3) 0.5376(3) 0.29327(18) 0.0302(9) Uani 1 1 d . . . . .
H80 H 0.484672 0.536636 0.287853 0.036 Uiso 1 1 calc R U . . .
C81 C 0.5733(3) 0.7189(3) 0.31629(18) 0.0275(8) Uani 1 1 d . . . . .
C82 C 0.6355(3) 0.7570(3) 0.2751(2) 0.0333(9) Uani 1 1 d . . . . .
H82 H 0.607035 0.794357 0.242218 0.040 Uiso 1 1 calc R U . . .
C83 C 0.7382(3) 0.7409(4) 0.2817(2) 0.0457(12) Uani 1 1 d . . . . .
H83 H 0.780104 0.767859 0.253663 0.055 Uiso 1 1 calc R U . . .
C84 C 0.7795(4) 0.6864(4) 0.3285(3) 0.0520(13) Uani 1 1 d . . . . .
H84 H 0.849747 0.673738 0.332004 0.062 Uiso 1 1 calc R U . . .
C85 C 0.7200(4) 0.6494(4) 0.3707(3) 0.0565(15) Uani 1 1 d . . . . .
H85 H 0.749634 0.612551 0.403553 0.068 Uiso 1 1 calc R U . . .
C86 C 0.6161(3) 0.6664(3) 0.3651(2) 0.0436(11) Uani 1 1 d . . . . .
H86 H 0.575183 0.642107 0.394550 0.052 Uiso 1 1 calc R U . . .
C87 C 0.6913(16) 0.4501(14) 0.4893(10) 0.087(4) Uani 0.5 1 d . . P A -1
H87A H 0.669349 0.440692 0.444422 0.130 Uiso 0.5 1 calc R U P A -1
H87B H 0.692728 0.386612 0.507953 0.130 Uiso 0.5 1 calc R U P A -1
H87C H 0.759405 0.481457 0.495896 0.130 Uiso 0.5 1 calc R U P A -1
C88 C 0.6137(10) 0.5181(9) 0.5213(6) 0.0579(19) Uani 0.5 1 d . . P A -1
H88A H 0.622797 0.513549 0.567111 0.070 Uiso 0.5 1 calc R U P A -1
H88B H 0.624711 0.587145 0.511777 0.070 Uiso 0.5 1 calc R U P A -1
C89 C 0.5119(11) 0.4816(9) 0.4949(7) 0.0579(19) Uani 0.5 1 d . . P A -1
H89A H 0.500633 0.412957 0.505140 0.070 Uiso 0.5 1 calc R U P A -1
H89B H 0.503631 0.484670 0.448937 0.070 Uiso 0.5 1 calc R U P A -1
C90 C 0.4373(9) 0.5466(9) 0.5235(5) 0.0579(19) Uani 0.5 1 d . . P A -1
H90A H 0.440969 0.540051 0.569111 0.070 Uiso 0.5 1 calc R U P A -1
H90B H 0.450086 0.615959 0.515434 0.070 Uiso 0.5 1 calc R U P A -1
C91 C 0.3362(15) 0.5081(14) 0.4905(9) 0.087(4) Uani 0.5 1 d . . P A -1
H91A H 0.281435 0.541390 0.508692 0.130 Uiso 0.5 1 calc R U P A -1
H91B H 0.328949 0.437748 0.495384 0.130 Uiso 0.5 1 calc R U P A -1
H91C H 0.332583 0.520285 0.446089 0.130 Uiso 0.5 1 calc R U P A -1
O5 O 0.0578(8) 0.7158(9) 0.3606(6) 0.123(4) Uani 0.555(7) 1 d . . P B 1
C92 C 0.0610(17) 0.8199(15) 0.3674(9) 0.126(6) Uani 0.555(7) 1 d . . P B 1
H92A H 0.114310 0.847265 0.344176 0.151 Uiso 0.555(7) 1 calc R U P B 1
H92B H -0.005023 0.845054 0.350535 0.151 Uiso 0.555(7) 1 calc R U P B 1
C93 C 0.080(2) 0.8446(16) 0.4247(9) 0.133(4) Uani 0.555(7) 1 d . . P B 1
H93A H 0.062136 0.912581 0.434811 0.159 Uiso 0.555(7) 1 calc R U P B 1
H93B H 0.151287 0.834271 0.441277 0.159 Uiso 0.555(7) 1 calc R U P B 1
C94 C 0.002(2) 0.7651(16) 0.4462(12) 0.173(7) Uani 0.555(7) 1 d . . P B 1
H94A H 0.006158 0.762908 0.492079 0.207 Uiso 0.555(7) 1 calc R U P B 1
H94B H -0.069195 0.774491 0.428462 0.207 Uiso 0.555(7) 1 calc R U P B 1
C95 C 0.0488(16) 0.6734(15) 0.4146(9) 0.117(3) Uani 0.555(7) 1 d . . P B 1
H95A H 0.115007 0.657009 0.436728 0.140 Uiso 0.555(7) 1 calc R U P B 1
H95B H 0.001883 0.615207 0.409192 0.140 Uiso 0.555(7) 1 calc R U P B 1
C96 C 0.0489(17) 0.5140(15) 0.4591(10) 0.133(4) Uani 0.445(7) 1 d . . P B 2
H96A H 0.116501 0.541026 0.475492 0.159 Uiso 0.445(7) 1 calc R U P B 2
H96B H 0.052054 0.478934 0.418681 0.159 Uiso 0.445(7) 1 calc R U P B 2
H96C H 0.025159 0.468798 0.488364 0.159 Uiso 0.445(7) 1 calc R U P B 2
C97 C -0.0166(17) 0.5878(15) 0.4518(9) 0.114(6) Uani 0.445(7) 1 d . . P B 2
H97A H -0.060652 0.583183 0.485492 0.137 Uiso 0.445(7) 1 calc R U P B 2
H97B H -0.060647 0.570812 0.412237 0.137 Uiso 0.445(7) 1 calc R U P B 2
O6 O 0.0151(12) 0.7034(13) 0.4502(7) 0.117(3) Uani 0.445(7) 1 d . . P B 2
C98 C 0.115(2) 0.7289(19) 0.4364(17) 0.173(7) Uani 0.445(7) 1 d . . P B 2
H98A H 0.142260 0.673583 0.412859 0.207 Uiso 0.445(7) 1 calc R U P B 2
H98B H 0.160942 0.742731 0.475699 0.207 Uiso 0.445(7) 1 calc R U P B 2
C99 C 0.112(3) 0.827(2) 0.3942(13) 0.133(4) Uani 0.445(7) 1 d . . P B 2
H99A H 0.130592 0.809628 0.352628 0.199 Uiso 0.445(7) 1 calc R U P B 2
H99B H 0.159324 0.878085 0.414919 0.199 Uiso 0.445(7) 1 calc R U P B 2
H99C H 0.042855 0.851710 0.390111 0.199 Uiso 0.445(7) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C2 1.958(4) . ?
W1 C3 1.959(5) . ?
W1 C1 1.969(4) . ?
W1 P2 2.5230(9) . ?
W1 P3 2.5253(9) . ?
W1 P1 2.5444(9) . ?
P1 C12 1.820(3) . ?
P1 C15 1.844(4) . ?
P1 C21 1.857(3) . ?
P2 C13 1.821(3) . ?
P2 C27 1.840(3) . ?
P2 C33 1.851(3) . ?
P3 C14 1.824(3) . ?
P3 C39 1.846(3) . ?
P3 C45 1.847(4) . ?
O1 C1 1.169(4) . ?
O2 C2 1.167(5) . ?
O3 C3 1.166(5) . ?
C4 C9 1.400(5) . ?
C4 C5 1.402(4) . ?
C4 B1 1.641(5) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(5) . ?
C6 C10 1.512(5) . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(5) . ?
C8 C11 1.506(5) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 B1 1.674(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.670(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 B1 1.659(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.385(5) . ?
C15 C20 1.396(5) . ?
C16 C17 1.394(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 C26 1.391(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.393(5) . ?
C27 C32 1.400(5) . ?
C28 C29 1.388(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.388(4) . ?
C33 C34 1.398(5) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.387(5) . ?
C39 C44 1.399(5) . ?
C40 C41 1.401(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.383(5) . ?
C45 C46 1.400(5) . ?
C46 C47 1.381(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(6) . ?
C47 H47 0.9500 . ?
P4 N1 1.586(3) . ?
P4 C57 1.799(4) . ?
P4 C63 1.802(4) . ?
P4 C51 1.804(3) . ?
P5 N1 1.595(3) . ?
P5 C75 1.792(4) . ?
P5 C69 1.798(4) . ?
P5 C81 1.799(4) . ?
C51 C52 1.389(5) . ?
C51 C56 1.393(5) . ?
C50 C49 1.393(6) . ?
C50 H50 0.9500 . ?
C49 C48 1.373(7) . ?
C49 H49 0.9500 . ?
C48 H48 0.9500 . ?
C52 C53 1.377(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.378(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.388(5) . ?
C57 C62 1.392(5) . ?
C58 C59 1.381(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.377(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.389(5) . ?
C63 C64 1.396(5) . ?
C64 C65 1.385(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.375(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.385(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.389(5) . ?
C69 C74 1.389(6) . ?
C70 C71 1.386(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.366(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.390(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.394(5) . ?
C75 C80 1.400(5) . ?
C76 C77 1.400(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.378(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.363(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.383(5) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.389(6) . ?
C81 C82 1.394(6) . ?
C82 C83 1.381(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.366(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.380(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.400(7) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.604(18) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.47(2) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.517(18) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.51(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O5 C95 1.35(2) . ?
O5 C92 1.43(2) . ?
C92 C93 1.26(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.61(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.58(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.36(2) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 O6 1.63(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
O6 C98 1.43(3) . ?
C98 C99 1.67(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?

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
C2 W1 C3 86.6(2) . . ?
C2 W1 C1 85.21(15) . . ?
C3 W1 C1 86.51(17) . . ?
C2 W1 P2 92.88(12) . . ?
C3 W1 P2 174.37(14) . . ?
C1 W1 P2 99.05(11) . . ?
C2 W1 P3 96.32(11) . . ?
C3 W1 P3 90.72(14) . . ?
C1 W1 P3 176.76(12) . . ?
P2 W1 P3 83.75(3) . . ?
C2 W1 P1 174.79(13) . . ?
C3 W1 P1 98.51(15) . . ?
C1 W1 P1 94.29(11) . . ?
P2 W1 P1 82.07(3) . . ?
P3 W1 P1 84.45(3) . . ?
C12 P1 C15 106.58(17) . . ?
C12 P1 C21 103.00(16) . . ?
C15 P1 C21 97.49(16) . . ?
C12 P1 W1 114.29(11) . . ?
C15 P1 W1 116.00(12) . . ?
C21 P1 W1 117.38(12) . . ?
C13 P2 C27 105.60(15) . . ?
C13 P2 C33 101.54(15) . . ?
C27 P2 C33 97.80(15) . . ?
C13 P2 W1 114.62(12) . . ?
C27 P2 W1 116.17(11) . . ?
C33 P2 W1 118.70(11) . . ?
C14 P3 C39 106.02(16) . . ?
C14 P3 C45 101.85(16) . . ?
C39 P3 C45 98.86(16) . . ?
C14 P3 W1 113.94(11) . . ?
C39 P3 W1 116.12(11) . . ?
C45 P3 W1 117.96(12) . . ?
O1 C1 W1 175.4(3) . . ?
O2 C2 W1 177.2(3) . . ?
O3 C3 W1 176.4(5) . . ?
C9 C4 C5 114.9(3) . . ?
C9 C4 B1 124.0(3) . . ?
C5 C4 B1 121.0(3) . . ?
C6 C5 C4 123.8(3) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 C10 121.7(3) . . ?
C7 C6 C10 119.8(3) . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 C11 121.6(3) . . ?
C9 C8 C11 120.0(3) . . ?
C8 C9 C4 123.8(3) . . ?
C8 C9 H9 118.1 . . ?
C4 C9 H9 118.1 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B1 C12 P1 113.9(2) . . ?
B1 C12 H12A 108.8 . . ?
P1 C12 H12A 108.8 . . ?
B1 C12 H12B 108.8 . . ?
P1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
B1 C13 P2 115.1(2) . . ?
B1 C13 H13A 108.5 . . ?
P2 C13 H13A 108.5 . . ?
B1 C13 H13B 108.5 . . ?
P2 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
B1 C14 P3 115.7(2) . . ?
B1 C14 H14A 108.4 . . ?
P3 C14 H14A 108.4 . . ?
B1 C14 H14B 108.4 . . ?
P3 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C20 118.8(4) . . ?
C16 C15 P1 123.1(3) . . ?
C20 C15 P1 118.0(3) . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C22 C21 C26 117.9(3) . . ?
C22 C21 P1 121.3(3) . . ?
C26 C21 P1 120.8(3) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C28 C27 C32 118.4(3) . . ?
C28 C27 P2 122.7(3) . . ?
C32 C27 P2 118.9(3) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C38 C33 C34 118.4(3) . . ?
C38 C33 P2 122.1(3) . . ?
C34 C33 P2 119.5(2) . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 120.3(3) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C44 118.8(3) . . ?
C40 C39 P3 122.6(3) . . ?
C44 C39 P3 118.6(3) . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.6(4) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C44 121.1(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C39 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C50 C45 C46 118.5(4) . . ?
C50 C45 P3 121.6(3) . . ?
C46 C45 P3 119.9(3) . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 119.6(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C4 B1 C14 109.9(3) . . ?
C4 B1 C13 105.3(3) . . ?
C14 B1 C13 110.7(3) . . ?
C4 B1 C12 108.4(3) . . ?
C14 B1 C12 111.8(3) . . ?
C13 B1 C12 110.5(3) . . ?
N1 P4 C57 108.49(16) . . ?
N1 P4 C63 114.77(16) . . ?
C57 P4 C63 106.01(16) . . ?
N1 P4 C51 113.67(16) . . ?
C57 P4 C51 105.59(16) . . ?
C63 P4 C51 107.66(16) . . ?
N1 P5 C75 114.83(16) . . ?
N1 P5 C69 109.83(17) . . ?
C75 P5 C69 107.75(19) . . ?
N1 P5 C81 108.20(18) . . ?
C75 P5 C81 108.83(17) . . ?
C69 P5 C81 107.14(18) . . ?
P4 N1 P5 133.87(19) . . ?
C52 C51 C56 119.1(3) . . ?
C52 C51 P4 120.1(3) . . ?
C56 C51 P4 120.8(3) . . ?
C45 C50 C49 120.5(4) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C53 C52 C51 120.7(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 119.7(4) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.2(4) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 120.0(3) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C58 C57 C62 119.5(3) . . ?
C58 C57 P4 119.6(3) . . ?
C62 C57 P4 120.5(3) . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 119.8(4) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C61 C60 C59 120.3(4) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 119.9(4) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.1(3) . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
C68 C63 C64 119.5(3) . . ?
C68 C63 P4 122.2(3) . . ?
C64 C63 P4 118.3(3) . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C67 C66 C65 120.5(4) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 120.0(4) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.1(4) . . ?
C67 C68 H68 119.9 . . ?
C63 C68 H68 119.9 . . ?
C70 C69 C74 119.9(4) . . ?
C70 C69 P5 119.2(3) . . ?
C74 C69 P5 120.8(3) . . ?
C71 C70 C69 119.6(4) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C72 C71 C70 120.4(4) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C73 120.2(4) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 119.9(5) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C69 119.9(5) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C76 C75 C80 119.4(4) . . ?
C76 C75 P5 119.4(3) . . ?
C80 C75 P5 120.7(3) . . ?
C75 C76 C77 119.3(4) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C78 C77 C76 120.5(4) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C79 C78 C77 120.0(4) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 C80 121.1(4) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C79 C80 C75 119.7(4) . . ?
C79 C80 H80 120.1 . . ?
C75 C80 H80 120.1 . . ?
C86 C81 C82 119.2(4) . . ?
C86 C81 P5 121.4(3) . . ?
C82 C81 P5 119.4(3) . . ?
C83 C82 C81 120.7(4) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C84 C83 C82 120.0(5) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.6(5) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C84 C85 C86 120.0(5) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 119.6(5) . . ?
C81 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C87 105.9(12) . . ?
C89 C88 H88A 110.6 . . ?
C87 C88 H88A 110.6 . . ?
C89 C88 H88B 110.6 . . ?
C87 C88 H88B 110.6 . . ?
H88A C88 H88B 108.7 . . ?
C88 C89 C90 106.7(9) . . ?
C88 C89 H89A 110.4 . . ?
C90 C89 H89A 110.4 . . ?
C88 C89 H89B 110.4 . . ?
C90 C89 H89B 110.4 . . ?
H89A C89 H89B 108.6 . . ?
C91 C90 C89 102.8(10) . . ?
C91 C90 H90A 111.2 . . ?
C89 C90 H90A 111.2 . . ?
C91 C90 H90B 111.2 . . ?
C89 C90 H90B 111.2 . . ?
H90A C90 H90B 109.1 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C95 O5 C92 112.9(15) . . ?
C93 C92 O5 108.0(18) . . ?
C93 C92 H92A 110.1 . . ?
O5 C92 H92A 110.1 . . ?
C93 C92 H92B 110.1 . . ?
O5 C92 H92B 110.1 . . ?
H92A C92 H92B 108.4 . . ?
C92 C93 C94 95(2) . . ?
C92 C93 H93A 112.8 . . ?
C94 C93 H93A 112.8 . . ?
C92 C93 H93B 112.8 . . ?
C94 C93 H93B 112.8 . . ?
H93A C93 H93B 110.3 . . ?
C95 C94 C93 95.9(16) . . ?
C95 C94 H94A 112.6 . . ?
C93 C94 H94A 112.6 . . ?
C95 C94 H94B 112.6 . . ?
C93 C94 H94B 112.6 . . ?
H94A C94 H94B 110.1 . . ?
O5 C95 C94 94.5(16) . . ?
O5 C95 H95A 112.8 . . ?
C94 C95 H95A 112.8 . . ?
O5 C95 H95B 112.8 . . ?
C94 C95 H95B 112.8 . . ?
H95A C95 H95B 110.3 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C96 C97 O6 126(2) . . ?
C96 C97 H97A 105.9 . . ?
O6 C97 H97A 105.9 . . ?
C96 C97 H97B 105.9 . . ?
O6 C97 H97B 105.9 . . ?
H97A C97 H97B 106.2 . . ?
C98 O6 C97 117.9(17) . . ?
O6 C98 C99 109(2) . . ?
O6 C98 H98A 109.8 . . ?
C99 C98 H98A 109.8 . . ?
O6 C98 H98B 109.8 . . ?
C99 C98 H98B 109.8 . . ?
H98A C98 H98B 108.2 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C4 C5 C6 1.3(5) . . . . ?
B1 C4 C5 C6 -176.1(3) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C4 C5 C6 C10 -179.0(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C10 C6 C7 C8 177.3(3) . . . . ?
C6 C7 C8 C9 2.0(5) . . . . ?
C6 C7 C8 C11 -175.4(3) . . . . ?
C7 C8 C9 C4 -1.2(5) . . . . ?
C11 C8 C9 C4 176.2(3) . . . . ?
C5 C4 C9 C8 -0.4(5) . . . . ?
B1 C4 C9 C8 176.9(3) . . . . ?
C15 P1 C12 B1 167.0(2) . . . . ?
C21 P1 C12 B1 -91.0(3) . . . . ?
W1 P1 C12 B1 37.4(3) . . . . ?
C27 P2 C13 B1 163.7(2) . . . . ?
C33 P2 C13 B1 -94.7(3) . . . . ?
W1 P2 C13 B1 34.6(3) . . . . ?
C39 P3 C14 B1 164.2(2) . . . . ?
C45 P3 C14 B1 -92.9(3) . . . . ?
W1 P3 C14 B1 35.2(3) . . . . ?
C12 P1 C15 C16 8.7(4) . . . . ?
C21 P1 C15 C16 -97.3(3) . . . . ?
W1 P1 C15 C16 137.2(3) . . . . ?
C12 P1 C15 C20 -171.8(3) . . . . ?
C21 P1 C15 C20 82.2(3) . . . . ?
W1 P1 C15 C20 -43.3(3) . . . . ?
C20 C15 C16 C17 0.2(6) . . . . ?
P1 C15 C16 C17 179.7(3) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C15 -1.5(6) . . . . ?
C16 C15 C20 C19 1.2(6) . . . . ?
P1 C15 C20 C19 -178.4(3) . . . . ?
C12 P1 C21 C22 -44.6(3) . . . . ?
C15 P1 C21 C22 64.4(3) . . . . ?
W1 P1 C21 C22 -171.1(3) . . . . ?
C12 P1 C21 C26 137.1(3) . . . . ?
C15 P1 C21 C26 -113.9(3) . . . . ?
W1 P1 C21 C26 10.6(3) . . . . ?
C26 C21 C22 C23 -1.5(6) . . . . ?
P1 C21 C22 C23 -179.9(3) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C22 C21 C26 C25 0.9(5) . . . . ?
P1 C21 C26 C25 179.3(3) . . . . ?
C13 P2 C27 C28 11.9(3) . . . . ?
C33 P2 C27 C28 -92.4(3) . . . . ?
W1 P2 C27 C28 140.2(3) . . . . ?
C13 P2 C27 C32 -167.8(3) . . . . ?
C33 P2 C27 C32 87.8(3) . . . . ?
W1 P2 C27 C32 -39.6(3) . . . . ?
C32 C27 C28 C29 -0.6(5) . . . . ?
P2 C27 C28 C29 179.6(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C30 C31 C32 C27 1.0(6) . . . . ?
C28 C27 C32 C31 -0.1(5) . . . . ?
P2 C27 C32 C31 179.7(3) . . . . ?
C13 P2 C33 C38 128.0(3) . . . . ?
C27 P2 C33 C38 -124.2(3) . . . . ?
W1 P2 C33 C38 1.4(3) . . . . ?
C13 P2 C33 C34 -51.7(3) . . . . ?
C27 P2 C33 C34 56.1(3) . . . . ?
W1 P2 C33 C34 -178.3(2) . . . . ?
C38 C33 C34 C35 -0.6(5) . . . . ?
P2 C33 C34 C35 179.2(3) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C34 C33 C38 C37 0.5(5) . . . . ?
P2 C33 C38 C37 -179.2(3) . . . . ?
C36 C37 C38 C33 0.1(5) . . . . ?
C14 P3 C39 C40 0.8(3) . . . . ?
C45 P3 C39 C40 -104.3(3) . . . . ?
W1 P3 C39 C40 128.5(3) . . . . ?
C14 P3 C39 C44 -176.9(3) . . . . ?
C45 P3 C39 C44 77.9(3) . . . . ?
W1 P3 C39 C44 -49.3(3) . . . . ?
C44 C39 C40 C41 0.9(5) . . . . ?
P3 C39 C40 C41 -176.8(3) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C40 C41 C42 C43 -0.3(6) . . . . ?
C41 C42 C43 C44 1.4(6) . . . . ?
C42 C43 C44 C39 -1.3(6) . . . . ?
C40 C39 C44 C43 0.1(6) . . . . ?
P3 C39 C44 C43 178.0(3) . . . . ?
C14 P3 C45 C50 119.4(3) . . . . ?
C39 P3 C45 C50 -132.0(3) . . . . ?
W1 P3 C45 C50 -6.1(4) . . . . ?
C14 P3 C45 C46 -57.5(3) . . . . ?
C39 P3 C45 C46 51.0(3) . . . . ?
W1 P3 C45 C46 177.0(2) . . . . ?
C50 C45 C46 C47 -2.9(5) . . . . ?
P3 C45 C46 C47 174.2(3) . . . . ?
C45 C46 C47 C48 0.7(6) . . . . ?
C9 C4 B1 C14 -2.7(5) . . . . ?
C5 C4 B1 C14 174.5(3) . . . . ?
C9 C4 B1 C13 -121.9(3) . . . . ?
C5 C4 B1 C13 55.2(4) . . . . ?
C9 C4 B1 C12 119.8(3) . . . . ?
C5 C4 B1 C12 -63.1(4) . . . . ?
P3 C14 B1 C4 160.7(2) . . . . ?
P3 C14 B1 C13 -83.4(3) . . . . ?
P3 C14 B1 C12 40.3(4) . . . . ?
P2 C13 B1 C4 159.5(2) . . . . ?
P2 C13 B1 C14 40.8(3) . . . . ?
P2 C13 B1 C12 -83.6(3) . . . . ?
P1 C12 B1 C4 154.6(2) . . . . ?
P1 C12 B1 C14 -84.1(3) . . . . ?
P1 C12 B1 C13 39.7(3) . . . . ?
C57 P4 N1 P5 179.3(2) . . . . ?
C63 P4 N1 P5 61.0(3) . . . . ?
C51 P4 N1 P5 -63.6(3) . . . . ?
C75 P5 N1 P4 -4.5(3) . . . . ?
C69 P5 N1 P4 -126.1(3) . . . . ?
C81 P5 N1 P4 117.3(3) . . . . ?
N1 P4 C51 C52 -176.3(3) . . . . ?
C57 P4 C51 C52 -57.4(3) . . . . ?
C63 P4 C51 C52 55.5(3) . . . . ?
N1 P4 C51 C56 1.7(3) . . . . ?
C57 P4 C51 C56 120.6(3) . . . . ?
C63 P4 C51 C56 -126.5(3) . . . . ?
C46 C45 C50 C49 3.5(6) . . . . ?
P3 C45 C50 C49 -173.4(3) . . . . ?
C45 C50 C49 C48 -2.0(7) . . . . ?
C50 C49 C48 C47 -0.3(7) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C56 C51 C52 C53 1.7(5) . . . . ?
P4 C51 C52 C53 179.7(3) . . . . ?
C51 C52 C53 C54 0.1(6) . . . . ?
C52 C53 C54 C55 -1.3(6) . . . . ?
C53 C54 C55 C56 0.6(6) . . . . ?
C54 C55 C56 C51 1.2(6) . . . . ?
C52 C51 C56 C55 -2.4(5) . . . . ?
P4 C51 C56 C55 179.6(3) . . . . ?
N1 P4 C57 C58 35.2(3) . . . . ?
C63 P4 C57 C58 159.0(3) . . . . ?
C51 P4 C57 C58 -87.0(3) . . . . ?
N1 P4 C57 C62 -151.3(3) . . . . ?
C63 P4 C57 C62 -27.5(3) . . . . ?
C51 P4 C57 C62 86.5(3) . . . . ?
C62 C57 C58 C59 -0.8(5) . . . . ?
P4 C57 C58 C59 172.8(3) . . . . ?
C57 C58 C59 C60 -0.3(6) . . . . ?
C58 C59 C60 C61 1.5(6) . . . . ?
C59 C60 C61 C62 -1.5(6) . . . . ?
C60 C61 C62 C57 0.3(6) . . . . ?
C58 C57 C62 C61 0.8(5) . . . . ?
P4 C57 C62 C61 -172.7(3) . . . . ?
N1 P4 C63 C68 -112.0(3) . . . . ?
C57 P4 C63 C68 128.3(3) . . . . ?
C51 P4 C63 C68 15.7(4) . . . . ?
N1 P4 C63 C64 66.2(4) . . . . ?
C57 P4 C63 C64 -53.6(3) . . . . ?
C51 P4 C63 C64 -166.2(3) . . . . ?
C68 C63 C64 C65 -0.8(6) . . . . ?
P4 C63 C64 C65 -179.0(4) . . . . ?
C63 C64 C65 C66 0.7(7) . . . . ?
C64 C65 C66 C67 0.2(7) . . . . ?
C65 C66 C67 C68 -1.0(7) . . . . ?
C66 C67 C68 C63 0.9(6) . . . . ?
C64 C63 C68 C67 0.0(6) . . . . ?
P4 C63 C68 C67 178.1(3) . . . . ?
N1 P5 C69 C70 -24.9(4) . . . . ?
C75 P5 C69 C70 -150.6(3) . . . . ?
C81 P5 C69 C70 92.4(4) . . . . ?
N1 P5 C69 C74 159.0(4) . . . . ?
C75 P5 C69 C74 33.3(4) . . . . ?
C81 P5 C69 C74 -83.7(4) . . . . ?
C74 C69 C70 C71 0.6(7) . . . . ?
P5 C69 C70 C71 -175.6(3) . . . . ?
C69 C70 C71 C72 -1.2(7) . . . . ?
C70 C71 C72 C73 1.0(8) . . . . ?
C71 C72 C73 C74 -0.3(9) . . . . ?
C72 C73 C74 C69 -0.3(9) . . . . ?
C70 C69 C74 C73 0.1(8) . . . . ?
P5 C69 C74 C73 176.2(5) . . . . ?
N1 P5 C75 C76 -74.6(4) . . . . ?
C69 P5 C75 C76 48.1(4) . . . . ?
C81 P5 C75 C76 164.0(3) . . . . ?
N1 P5 C75 C80 96.8(3) . . . . ?
C69 P5 C75 C80 -140.4(3) . . . . ?
C81 P5 C75 C80 -24.6(4) . . . . ?
C80 C75 C76 C77 -1.0(6) . . . . ?
P5 C75 C76 C77 170.5(3) . . . . ?
C75 C76 C77 C78 0.2(7) . . . . ?
C76 C77 C78 C79 0.9(7) . . . . ?
C77 C78 C79 C80 -1.1(7) . . . . ?
C78 C79 C80 C75 0.3(6) . . . . ?
C76 C75 C80 C79 0.8(6) . . . . ?
P5 C75 C80 C79 -170.6(3) . . . . ?
N1 P5 C81 C86 -175.4(3) . . . . ?
C75 P5 C81 C86 -50.1(4) . . . . ?
C69 P5 C81 C86 66.2(4) . . . . ?
N1 P5 C81 C82 5.3(4) . . . . ?
C75 P5 C81 C82 130.7(3) . . . . ?
C69 P5 C81 C82 -113.1(3) . . . . ?
C86 C81 C82 C83 1.6(6) . . . . ?
P5 C81 C82 C83 -179.2(3) . . . . ?
C81 C82 C83 C84 0.7(6) . . . . ?
C82 C83 C84 C85 -2.1(7) . . . . ?
C83 C84 C85 C86 1.1(8) . . . . ?
C82 C81 C86 C85 -2.5(6) . . . . ?
P5 C81 C86 C85 178.3(3) . . . . ?
C84 C85 C86 C81 1.2(7) . . . . ?
C87 C88 C89 C90 -178.7(12) . . . . ?
C88 C89 C90 C91 176.2(14) . . . . ?
C95 O5 C92 C93 16(3) . . . . ?
O5 C92 C93 C94 -44(2) . . . . ?
C92 C93 C94 C95 56(2) . . . . ?
C92 O5 C95 C94 23(2) . . . . ?
C93 C94 C95 O5 -44.7(19) . . . . ?
C96 C97 O6 C98 20(3) . . . . ?
C97 O6 C98 C99 144.0(19) . . . . ?

_refine_diff_density_max         3.135
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.123


# start Validation Reply Form
_vrf_PLAT971_17175_0m_a          
;
PROBLEM: Check Calcd Residual Density  2.43A From     C12       3.14 eA-3  
RESPONSE: This spurious electron density is too far ways from any disordered 
solvents or the anion to be a real component of the crystal.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_17163z
_database_code_depnum_ccdc_archive 'CCDC 1824315'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            17163z
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H39 B F6 P3 Tl'
_chemical_formula_sum            'C47 H39 B F6 P3 Tl'
_chemical_formula_weight         1025.87

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Tl Tl -2.8358 9.6688 '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                   10.1861(4)
_cell_length_b                   15.8699(9)
_cell_length_c                   25.4574(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.474(2)
_cell_angle_gamma                90
_cell_volume                     4102.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2965
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      33.13

_exptl_crystal_description       yellow
_exptl_crystal_colour            block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   0.0620
_exptl_transmission_factor_max   0.1044
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.115
_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0620
_exptl_absorpt_correction_T_max  0.1044
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / McCalester University'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37688
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.381
_diffrn_reflns_theta_max         33.185
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15439
_reflns_number_gt                12246
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0220P)²+1.3141P] 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         15439
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.76073(2) 0.35731(2) 0.71413(2) 0.02131(2) Uani 1 1 d . . . . .
P1 P 0.73910(5) 0.35448(3) 0.59724(2) 0.01671(9) Uani 1 1 d . . . . .
P2 P 0.47989(5) 0.32922(4) 0.68336(2) 0.01672(10) Uani 1 1 d . . . . .
P3 P 0.74195(5) 0.17800(3) 0.68265(2) 0.01659(9) Uani 1 1 d . . . . .
B1 B 0.5371(2) 0.21642(14) 0.59389(9) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.87590(19) 0.29805(14) 0.57025(9) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.9791(2) 0.26830(16) 0.60341(10) 0.0285(5) Uani 1 1 d . . . . .
H2 H 0.9837 0.2823 0.6398 0.034 Uiso 1 1 calc R U . . .
C3 C 1.0773(2) 0.21755(18) 0.58400(12) 0.0389(7) Uani 1 1 d . . . . .
H3 H 1.1466 0.1960 0.6074 0.047 Uiso 1 1 calc R U . . .
C4 C 1.0732(2) 0.19912(17) 0.53138(13) 0.0390(7) Uani 1 1 d . . . . .
H4 H 1.1390 0.1641 0.5184 0.047 Uiso 1 1 calc R U . . .
C5 C 0.9735(2) 0.23121(16) 0.49709(12) 0.0331(6) Uani 1 1 d . . . . .
H5 H 0.9726 0.2199 0.4604 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8752(2) 0.27991(15) 0.51636(10) 0.0260(5) Uani 1 1 d . . . . .
H6 H 0.8064 0.3013 0.4927 0.031 Uiso 1 1 calc R U . . .
C7 C 0.74762(19) 0.45698(13) 0.56499(8) 0.0174(4) Uani 1 1 d . . . . .
C8 C 0.86876(19) 0.49156(14) 0.55375(8) 0.0191(4) Uani 1 1 d . . . . .
H8 H 0.9468 0.4590 0.5596 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8759(2) 0.57274(14) 0.53412(8) 0.0218(4) Uani 1 1 d . . . . .
H9 H 0.9588 0.5952 0.5265 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7634(2) 0.62139(14) 0.52546(9) 0.0236(4) Uani 1 1 d . . . . .
H10 H 0.7687 0.6771 0.5122 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6425(2) 0.58740(14) 0.53649(8) 0.0222(4) Uani 1 1 d . . . . .
H11 H 0.5647 0.6202 0.5305 0.027 Uiso 1 1 calc R U . . .
C12 C 0.63467(19) 0.50667(13) 0.55603(8) 0.0191(4) Uani 1 1 d . . . . .
H12 H 0.5515 0.4845 0.5635 0.023 Uiso 1 1 calc R U . . .
C13 C 0.41759(19) 0.42772(13) 0.65325(8) 0.0179(4) Uani 1 1 d . . . . .
C14 C 0.4681(2) 0.50285(14) 0.67478(8) 0.0234(4) Uani 1 1 d . . . . .
H14 H 0.5324 0.5011 0.7039 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4263(2) 0.58014(15) 0.65438(9) 0.0274(5) Uani 1 1 d . . . . .
H15 H 0.4611 0.6307 0.6698 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3337(2) 0.58378(15) 0.61155(9) 0.0266(5) Uani 1 1 d . . . . .
H16 H 0.3055 0.6367 0.5974 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2825(2) 0.50990(15) 0.58951(9) 0.0242(4) Uani 1 1 d . . . . .
H17 H 0.2192 0.5123 0.5601 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3230(2) 0.43219(14) 0.61017(8) 0.0212(4) Uani 1 1 d . . . . .
H18 H 0.2865 0.3818 0.5950 0.025 Uiso 1 1 calc R U . . .
C19 C 0.3730(2) 0.31692(13) 0.73759(8) 0.0192(4) Uani 1 1 d . . . . .
C20 C 0.2437(2) 0.34610(14) 0.73523(9) 0.0241(4) Uani 1 1 d . . . . .
H20 H 0.2079 0.3747 0.7046 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1663(2) 0.33374(15) 0.77734(10) 0.0279(5) Uani 1 1 d . . . . .
H21 H 0.0784 0.3542 0.7755 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2175(2) 0.29162(15) 0.82191(10) 0.0301(5) Uani 1 1 d . . . . .
H22 H 0.1649 0.2833 0.8507 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3454(3) 0.26155(17) 0.82458(9) 0.0317(5) Uani 1 1 d . . . . .
H23 H 0.3801 0.2318 0.8549 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4230(2) 0.27499(15) 0.78279(9) 0.0256(5) Uani 1 1 d . . . . .
H24 H 0.5113 0.2553 0.7851 0.031 Uiso 1 1 calc R U . . .
C25 C 0.65638(19) 0.12432(13) 0.73375(8) 0.0186(4) Uani 1 1 d . . . . .
C26 C 0.7091(2) 0.13494(15) 0.78584(8) 0.0228(4) Uani 1 1 d . . . . .
H26 H 0.7874 0.1669 0.7926 0.027 Uiso 1 1 calc R U . . .
C27 C 0.6491(2) 0.09969(16) 0.82755(9) 0.0266(5) Uani 1 1 d . . . . .
H27 H 0.6877 0.1060 0.8625 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5323(2) 0.05510(15) 0.81809(9) 0.0262(5) Uani 1 1 d . . . . .
H28 H 0.4894 0.0323 0.8467 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4787(2) 0.04387(15) 0.76696(9) 0.0248(4) Uani 1 1 d . . . . .
H29 H 0.3988 0.0134 0.7605 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5415(2) 0.07720(14) 0.72484(8) 0.0213(4) Uani 1 1 d . . . . .
H30 H 0.5055 0.0677 0.6898 0.026 Uiso 1 1 calc R U . . .
C31 C 0.89643(19) 0.11735(14) 0.68665(8) 0.0191(4) Uani 1 1 d . . . . .
C32 C 1.0095(2) 0.15309(14) 0.71186(9) 0.0228(4) Uani 1 1 d . . . . .
H32 H 1.0049 0.2067 0.7282 0.027 Uiso 1 1 calc R U . . .
C33 C 1.1298(2) 0.11022(17) 0.71317(9) 0.0281(5) Uani 1 1 d . . . . .
H33 H 1.2066 0.1345 0.7306 0.034 Uiso 1 1 calc R U . . .
C34 C 1.1366(2) 0.03287(17) 0.68924(9) 0.0290(5) Uani 1 1 d . . . . .
H34 H 1.2187 0.0046 0.6892 0.035 Uiso 1 1 calc R U . . .
C35 C 1.0243(2) -0.00397(16) 0.66522(9) 0.0290(5) Uani 1 1 d . . . . .
H35 H 1.0292 -0.0581 0.6495 0.035 Uiso 1 1 calc R U . . .
C36 C 0.9043(2) 0.03810(15) 0.66404(9) 0.0245(4) Uani 1 1 d . . . . .
H36 H 0.8274 0.0125 0.6477 0.029 Uiso 1 1 calc R U . . .
C37 C 0.59465(18) 0.30157(13) 0.56563(8) 0.0171(4) Uani 1 1 d . . . . .
H37B H 0.5224 0.3434 0.5619 0.021 Uiso 1 1 calc R U . . .
H37A H 0.6155 0.2856 0.5296 0.021 Uiso 1 1 calc R U . . .
C38 C 0.43191(19) 0.24378(13) 0.63765(8) 0.0177(4) Uani 1 1 d . . . . .
H38B H 0.4141 0.1932 0.6587 0.021 Uiso 1 1 calc R U . . .
H38A H 0.3479 0.2599 0.6180 0.021 Uiso 1 1 calc R U . . .
C39 C 0.65625(19) 0.15233(13) 0.61892(8) 0.0171(4) Uani 1 1 d . . . . .
H39B H 0.7233 0.1484 0.5929 0.021 Uiso 1 1 calc R U . . .
H39A H 0.6175 0.0955 0.6219 0.021 Uiso 1 1 calc R U . . .
C40 C 0.45239(18) 0.16004(12) 0.54854(8) 0.0157(4) Uani 1 1 d . . . . .
C41 C 0.43583(18) 0.18034(13) 0.49487(8) 0.0178(4) Uani 1 1 d . . . . .
H41A H 0.4726 0.2315 0.4833 0.021 Uiso 1 1 calc R U . . .
C42 C 0.3678(2) 0.12878(13) 0.45773(8) 0.0195(4) Uani 1 1 d . . . . .
C43 C 0.31136(19) 0.05416(14) 0.47264(8) 0.0210(4) Uani 1 1 d . . . . .
H43A H 0.2655 0.0186 0.4474 0.025 Uiso 1 1 calc R U . . .
C44 C 0.32400(19) 0.03279(13) 0.52593(8) 0.0191(4) Uani 1 1 d . . . . .
C45 C 0.39183(19) 0.08451(13) 0.56258(8) 0.0182(4) Uani 1 1 d . . . . .
H45A H 0.3977 0.0683 0.5986 0.022 Uiso 1 1 calc R U . . .
C46 C 0.3511(2) 0.15384(16) 0.40083(9) 0.0271(5) Uani 1 1 d . . . . .
F1 F 0.41777(16) 0.22303(10) 0.38972(5) 0.0420(4) Uani 1 1 d . . . . .
F2 F 0.22462(16) 0.16846(13) 0.38464(6) 0.0496(5) Uani 1 1 d . . . . .
F3 F 0.39022(18) 0.09302(11) 0.36881(6) 0.0466(4) Uani 1 1 d . . . . .
C47 C 0.2578(2) -0.04573(15) 0.54295(9) 0.0249(4) Uani 1 1 d . . . . .
F4 F 0.30383(19) -0.07215(12) 0.59040(7) 0.0577(5) Uani 1 1 d . . . . .
F5 F 0.27124(15) -0.11033(10) 0.51009(7) 0.0405(4) Uani 1 1 d . . . . .
F6 F 0.12849(14) -0.03541(11) 0.54548(7) 0.0475(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tl1 P2 2.9405(5) . ?
Tl1 P3 2.9585(6) . ?
Tl1 P1 2.9669(5) . ?
P1 C37 1.826(2) . ?
P1 C7 1.827(2) . ?
P1 C1 1.834(2) . ?
P2 C38 1.828(2) . ?
P2 C13 1.832(2) . ?
P2 C19 1.834(2) . ?
P3 C39 1.827(2) . ?
P3 C25 1.832(2) . ?
P3 C31 1.841(2) . ?
B1 C40 1.650(3) . ?
B1 C37 1.659(3) . ?
B1 C38 1.663(3) . ?
B1 C39 1.671(3) . ?
C1 C2 1.379(3) . ?
C1 C6 1.401(3) . ?
C2 C3 1.404(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.399(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C18 1.404(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(3) . ?
C19 C20 1.393(3) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.393(3) . ?
C25 C26 1.402(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.388(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.400(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37B 0.9900 . ?
C37 H37A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39A 0.9900 . ?
C40 C41 1.401(3) . ?
C40 C45 1.407(3) . ?
C41 C42 1.393(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.382(3) . ?
C42 C46 1.499(3) . ?
C43 C44 1.395(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.386(3) . ?
C44 C47 1.497(3) . ?
C45 H45A 0.9500 . ?
C46 F1 1.333(3) . ?
C46 F2 1.342(3) . ?
C46 F3 1.344(3) . ?
C47 F4 1.329(3) . ?
C47 F6 1.334(3) . ?
C47 F5 1.337(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Tl1 P3 74.988(15) . . ?
P2 Tl1 P1 74.687(14) . . ?
P3 Tl1 P1 73.476(15) . . ?
C37 P1 C7 106.04(9) . . ?
C37 P1 C1 102.71(10) . . ?
C7 P1 C1 101.66(9) . . ?
C37 P1 Tl1 116.31(6) . . ?
C7 P1 Tl1 115.77(7) . . ?
C1 P1 Tl1 112.58(7) . . ?
C38 P2 C13 107.44(10) . . ?
C38 P2 C19 104.80(9) . . ?
C13 P2 C19 101.48(9) . . ?
C38 P2 Tl1 119.22(6) . . ?
C13 P2 Tl1 106.26(7) . . ?
C19 P2 Tl1 115.96(7) . . ?
C39 P3 C25 107.82(9) . . ?
C39 P3 C31 106.24(9) . . ?
C25 P3 C31 99.77(9) . . ?
C39 P3 Tl1 118.12(7) . . ?
C25 P3 Tl1 106.22(7) . . ?
C31 P3 Tl1 116.81(7) . . ?
C40 B1 C37 108.74(16) . . ?
C40 B1 C38 106.32(15) . . ?
C37 B1 C38 110.22(17) . . ?
C40 B1 C39 105.15(16) . . ?
C37 B1 C39 112.99(16) . . ?
C38 B1 C39 112.98(16) . . ?
C2 C1 C6 118.3(2) . . ?
C2 C1 P1 120.17(18) . . ?
C6 C1 P1 121.40(16) . . ?
C1 C2 C3 120.7(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 118.20(19) . . ?
C12 C7 P1 120.52(15) . . ?
C8 C7 P1 120.94(16) . . ?
C9 C8 C7 120.66(19) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.64(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 120.83(19) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C14 C13 C18 118.3(2) . . ?
C14 C13 P2 117.39(15) . . ?
C18 C13 P2 124.33(17) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C24 C19 C20 118.56(19) . . ?
C24 C19 P2 118.27(16) . . ?
C20 C19 P2 123.16(17) . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 118.29(19) . . ?
C30 C25 P3 125.07(16) . . ?
C26 C25 P3 116.59(15) . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.5(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C36 C31 C32 119.14(19) . . ?
C36 C31 P3 121.86(16) . . ?
C32 C31 P3 118.98(17) . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.3(2) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
B1 C37 P1 118.90(14) . . ?
B1 C37 H37B 107.6 . . ?
P1 C37 H37B 107.6 . . ?
B1 C37 H37A 107.6 . . ?
P1 C37 H37A 107.6 . . ?
H37B C37 H37A 107.0 . . ?
B1 C38 P2 117.77(13) . . ?
B1 C38 H38B 107.9 . . ?
P2 C38 H38B 107.9 . . ?
B1 C38 H38A 107.9 . . ?
P2 C38 H38A 107.9 . . ?
H38B C38 H38A 107.2 . . ?
B1 C39 P3 119.03(14) . . ?
B1 C39 H39B 107.6 . . ?
P3 C39 H39B 107.6 . . ?
B1 C39 H39A 107.6 . . ?
P3 C39 H39A 107.6 . . ?
H39B C39 H39A 107.0 . . ?
C41 C40 C45 114.95(18) . . ?
C41 C40 B1 125.05(18) . . ?
C45 C40 B1 119.99(17) . . ?
C42 C41 C40 122.85(19) . . ?
C42 C41 H41A 118.6 . . ?
C40 C41 H41A 118.6 . . ?
C43 C42 C41 120.8(2) . . ?
C43 C42 C46 118.32(19) . . ?
C41 C42 C46 120.86(19) . . ?
C42 C43 C44 117.82(19) . . ?
C42 C43 H43A 121.1 . . ?
C44 C43 H43A 121.1 . . ?
C45 C44 C43 120.95(19) . . ?
C45 C44 C47 120.69(19) . . ?
C43 C44 C47 118.32(19) . . ?
C44 C45 C40 122.61(19) . . ?
C44 C45 H45A 118.7 . . ?
C40 C45 H45A 118.7 . . ?
F1 C46 F2 106.6(2) . . ?
F1 C46 F3 106.41(19) . . ?
F2 C46 F3 105.14(19) . . ?
F1 C46 C42 113.72(18) . . ?
F2 C46 C42 112.13(19) . . ?
F3 C46 C42 112.3(2) . . ?
F4 C47 F6 106.0(2) . . ?
F4 C47 F5 106.3(2) . . ?
F6 C47 F5 105.93(18) . . ?
F4 C47 C44 112.98(18) . . ?
F6 C47 C44 112.4(2) . . ?
F5 C47 C44 112.74(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C37 P1 C1 C2 -130.83(18) . . . . ?
C7 P1 C1 C2 119.56(18) . . . . ?
Tl1 P1 C1 C2 -5.0(2) . . . . ?
C37 P1 C1 C6 45.6(2) . . . . ?
C7 P1 C1 C6 -64.05(19) . . . . ?
Tl1 P1 C1 C6 171.43(16) . . . . ?
C6 C1 C2 C3 -3.2(3) . . . . ?
P1 C1 C2 C3 173.33(18) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
P1 C1 C6 C5 -174.54(18) . . . . ?
C37 P1 C7 C12 45.79(19) . . . . ?
C1 P1 C7 C12 152.83(17) . . . . ?
Tl1 P1 C7 C12 -84.82(17) . . . . ?
C37 P1 C7 C8 -141.04(16) . . . . ?
C1 P1 C7 C8 -34.00(18) . . . . ?
Tl1 P1 C7 C8 88.35(16) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
P1 C7 C8 C9 -173.53(16) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
P1 C7 C12 C11 173.57(16) . . . . ?
C38 P2 C13 C14 -165.17(16) . . . . ?
C19 P2 C13 C14 85.14(17) . . . . ?
Tl1 P2 C13 C14 -36.51(17) . . . . ?
C38 P2 C13 C18 14.74(19) . . . . ?
C19 P2 C13 C18 -94.96(18) . . . . ?
Tl1 P2 C13 C18 143.40(16) . . . . ?
C18 C13 C14 C15 0.1(3) . . . . ?
P2 C13 C14 C15 -179.96(17) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
P2 C13 C18 C17 -179.32(16) . . . . ?
C38 P2 C19 C24 97.64(19) . . . . ?
C13 P2 C19 C24 -150.64(18) . . . . ?
Tl1 P2 C19 C24 -36.0(2) . . . . ?
C38 P2 C19 C20 -81.1(2) . . . . ?
C13 P2 C19 C20 30.6(2) . . . . ?
Tl1 P2 C19 C20 145.28(16) . . . . ?
C24 C19 C20 C21 0.2(3) . . . . ?
P2 C19 C20 C21 178.93(17) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C19 -1.3(4) . . . . ?
C20 C19 C24 C23 0.7(3) . . . . ?
P2 C19 C24 C23 -178.10(19) . . . . ?
C39 P3 C25 C30 -3.8(2) . . . . ?
C31 P3 C25 C30 -114.53(19) . . . . ?
Tl1 P3 C25 C30 123.69(18) . . . . ?
C39 P3 C25 C26 178.83(16) . . . . ?
C31 P3 C25 C26 68.14(18) . . . . ?
Tl1 P3 C25 C26 -53.65(17) . . . . ?
C30 C25 C26 C27 0.0(3) . . . . ?
P3 C25 C26 C27 177.56(18) . . . . ?
C25 C26 C27 C28 -2.0(4) . . . . ?
C26 C27 C28 C29 2.0(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C26 C25 C30 C29 2.0(3) . . . . ?
P3 C25 C30 C29 -175.30(17) . . . . ?
C28 C29 C30 C25 -2.0(3) . . . . ?
C39 P3 C31 C36 -33.7(2) . . . . ?
C25 P3 C31 C36 78.27(19) . . . . ?
Tl1 P3 C31 C36 -167.86(15) . . . . ?
C39 P3 C31 C32 144.53(17) . . . . ?
C25 P3 C31 C32 -103.54(18) . . . . ?
Tl1 P3 C31 C32 10.32(19) . . . . ?
C36 C31 C32 C33 1.5(3) . . . . ?
P3 C31 C32 C33 -176.77(17) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 -1.9(4) . . . . ?
C33 C34 C35 C36 1.6(4) . . . . ?
C32 C31 C36 C35 -1.8(3) . . . . ?
P3 C31 C36 C35 176.35(18) . . . . ?
C34 C35 C36 C31 0.3(4) . . . . ?
C40 B1 C37 P1 -156.81(13) . . . . ?
C38 B1 C37 P1 87.00(18) . . . . ?
C39 B1 C37 P1 -40.5(2) . . . . ?
C7 P1 C37 B1 -166.21(15) . . . . ?
C1 P1 C37 B1 87.50(16) . . . . ?
Tl1 P1 C37 B1 -35.90(17) . . . . ?
C40 B1 C38 P2 -163.87(13) . . . . ?
C37 B1 C38 P2 -46.2(2) . . . . ?
C39 B1 C38 P2 81.3(2) . . . . ?
C13 P2 C38 B1 91.58(16) . . . . ?
C19 P2 C38 B1 -161.03(15) . . . . ?
Tl1 P2 C38 B1 -29.23(18) . . . . ?
C40 B1 C39 P3 -162.03(13) . . . . ?
C37 B1 C39 P3 79.51(19) . . . . ?
C38 B1 C39 P3 -46.5(2) . . . . ?
C25 P3 C39 B1 92.33(16) . . . . ?
C31 P3 C39 B1 -161.46(14) . . . . ?
Tl1 P3 C39 B1 -27.96(17) . . . . ?
C37 B1 C40 C41 1.7(3) . . . . ?
C38 B1 C40 C41 120.4(2) . . . . ?
C39 B1 C40 C41 -119.6(2) . . . . ?
C37 B1 C40 C45 -179.39(17) . . . . ?
C38 B1 C40 C45 -60.7(2) . . . . ?
C39 B1 C40 C45 59.3(2) . . . . ?
C45 C40 C41 C42 -1.7(3) . . . . ?
B1 C40 C41 C42 177.28(18) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C40 C41 C42 C46 179.13(19) . . . . ?
C41 C42 C43 C44 0.5(3) . . . . ?
C46 C42 C43 C44 -178.02(19) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C42 C43 C44 C47 177.07(19) . . . . ?
C43 C44 C45 C40 -0.7(3) . . . . ?
C47 C44 C45 C40 -178.19(19) . . . . ?
C41 C40 C45 C44 1.7(3) . . . . ?
B1 C40 C45 C44 -177.30(18) . . . . ?
C43 C42 C46 F1 -174.9(2) . . . . ?
C41 C42 C46 F1 6.6(3) . . . . ?
C43 C42 C46 F2 64.1(3) . . . . ?
C41 C42 C46 F2 -114.4(2) . . . . ?
C43 C42 C46 F3 -54.0(3) . . . . ?
C41 C42 C46 F3 127.5(2) . . . . ?
C45 C44 C47 F4 -19.5(3) . . . . ?
C43 C44 C47 F4 163.0(2) . . . . ?
C45 C44 C47 F6 100.3(2) . . . . ?
C43 C44 C47 F6 -77.2(3) . . . . ?
C45 C44 C47 F5 -140.0(2) . . . . ?
C43 C44 C47 F5 42.4(3) . . . . ?

_refine_diff_density_max         1.216
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.103

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_17164z
_database_code_depnum_ccdc_archive 'CCDC 1824320'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            17164z
_chemical_melting_point          ?
_chemical_formula_moiety         
;
'C50 H45 B Cr O3 P3, C36 H30 N P2, 0.5(C5 H12), 0.54(C4 H10 O), 0.46(C4 H8 O)'
;
_chemical_formula_sum            'C92.50 H90.08 B Cr N O4 P5'
_chemical_formula_weight         1497.39

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'
B B 0.0013 0.0007 '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'
Cr Cr 0.3209 0.6236 '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                   13.241(3)
_cell_length_b                   13.693(3)
_cell_length_c                   21.408(4)
_cell_angle_alpha                92.848(8)
_cell_angle_beta                 96.030(7)
_cell_angle_gamma                92.184(8)
_cell_volume                     3851.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2895
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.44

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   0.5579
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5579
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester College'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker AVENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75317
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15712
_reflns_number_gt                12257
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0285P)²+6.0819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0069(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15712
_refine_ls_number_parameters     995
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.090
_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
Cr1 Cr 0.81867(3) 0.31053(3) 0.27392(2) 0.02165(11) Uani 1 1 d . . . . .
P1 P 0.96153(5) 0.21125(5) 0.26010(3) 0.02072(15) Uani 1 1 d . . . . .
P2 P 0.77934(5) 0.28050(5) 0.16317(3) 0.01915(15) Uani 1 1 d . . . . .
P3 P 0.72322(5) 0.16182(5) 0.28332(3) 0.02057(15) Uani 1 1 d . . . . .
O1 O 0.93863(16) 0.50048(15) 0.27886(11) 0.0369(5) Uani 1 1 d . . . . .
O2 O 0.65144(17) 0.44738(17) 0.28460(13) 0.0471(6) Uani 1 1 d . . . . .
O3 O 0.8478(2) 0.3476(2) 0.41284(12) 0.0620(8) Uani 1 1 d . . . . .
C1 C 0.8946(2) 0.4246(2) 0.27339(13) 0.0269(6) Uani 1 1 d . . . . .
C2 C 0.7130(2) 0.3903(2) 0.27884(14) 0.0306(7) Uani 1 1 d . . . . .
C3 C 0.8391(2) 0.3286(2) 0.35923(15) 0.0356(7) Uani 1 1 d . . . . .
C4 C 0.82690(19) -0.02454(19) 0.13644(12) 0.0202(5) Uani 1 1 d . . . . .
C5 C 0.90641(19) -0.04107(19) 0.09901(12) 0.0216(5) Uani 1 1 d . . . . .
H5 H 0.9610 0.0065 0.1014 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9090(2) -0.1231(2) 0.05887(13) 0.0238(6) Uani 1 1 d . . . . .
C7 C 0.8296(2) -0.1931(2) 0.05523(13) 0.0238(6) Uani 1 1 d . . . . .
H7 H 0.8299 -0.2491 0.0273 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7503(2) -0.1822(2) 0.09173(13) 0.0231(6) Uani 1 1 d . . . . .
C9 C 0.75042(19) -0.09799(19) 0.13083(13) 0.0224(6) Uani 1 1 d . . . . .
H9 H 0.6950 -0.0901 0.1552 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9965(2) -0.1393(2) 0.02065(15) 0.0346(7) Uani 1 1 d . . . . .
H10A H 0.9704 -0.1560 -0.0233 0.052 Uiso 1 1 calc R U . . .
H10B H 1.0361 -0.1930 0.0373 0.052 Uiso 1 1 calc R U . . .
H10C H 1.0401 -0.0794 0.0230 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6671(2) -0.2603(2) 0.09213(14) 0.0295(6) Uani 1 1 d . . . . .
H11A H 0.6020 -0.2295 0.0949 0.044 Uiso 1 1 calc R U . . .
H11B H 0.6819 -0.3003 0.1284 0.044 Uiso 1 1 calc R U . . .
H11C H 0.6632 -0.3019 0.0533 0.044 Uiso 1 1 calc R U . . .
C12 C 0.92696(19) 0.08574(19) 0.23234(12) 0.0211(5) Uani 1 1 d . . . . .
H12A H 0.9848 0.0575 0.2130 0.025 Uiso 1 1 calc R U . . .
H12B H 0.9142 0.0470 0.2688 0.025 Uiso 1 1 calc R U . . .
C13 C 0.82688(19) 0.16729(19) 0.13201(12) 0.0196(5) Uani 1 1 d . . . . .
H13A H 0.7855 0.1469 0.0919 0.024 Uiso 1 1 calc R U . . .
H13B H 0.8977 0.1799 0.1226 0.024 Uiso 1 1 calc R U . . .
C14 C 0.71997(19) 0.07561(19) 0.21588(12) 0.0207(5) Uani 1 1 d . . . . .
H14A H 0.7067 0.0089 0.2298 0.025 Uiso 1 1 calc R U . . .
H14B H 0.6623 0.0904 0.1850 0.025 Uiso 1 1 calc R U . . .
C15 C 1.0557(2) 0.2055(2) 0.32905(13) 0.0260(6) Uani 1 1 d . . . . .
C16 C 1.0968(2) 0.1189(2) 0.34839(14) 0.0314(7) Uani 1 1 d . . . . .
H16 H 1.0759 0.0590 0.3256 0.038 Uiso 1 1 calc R U . . .
C17 C 1.1682(2) 0.1193(3) 0.40073(15) 0.0377(8) Uani 1 1 d . . . . .
H17 H 1.1951 0.0595 0.4140 0.045 Uiso 1 1 calc R U . . .
C18 C 1.2001(2) 0.2058(3) 0.43349(15) 0.0400(8) Uani 1 1 d . . . . .
H18 H 1.2496 0.2059 0.4690 0.048 Uiso 1 1 calc R U . . .
C19 C 1.1604(2) 0.2920(3) 0.41468(15) 0.0398(8) Uani 1 1 d . . . . .
H19 H 1.1825 0.3519 0.4371 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0881(2) 0.2918(2) 0.36302(14) 0.0328(7) Uani 1 1 d . . . . .
H20 H 1.0603 0.3518 0.3507 0.039 Uiso 1 1 calc R U . . .
C21 C 1.05233(19) 0.2501(2) 0.20493(12) 0.0222(6) Uani 1 1 d . . . . .
C22 C 1.1279(2) 0.1890(2) 0.18857(14) 0.0286(6) Uani 1 1 d . . . . .
H22 H 1.1329 0.1267 0.2060 0.034 Uiso 1 1 calc R U . . .
C23 C 1.1959(2) 0.2172(2) 0.14746(15) 0.0321(7) Uani 1 1 d . . . . .
H23 H 1.2464 0.1740 0.1364 0.038 Uiso 1 1 calc R U . . .
C24 C 1.1908(2) 0.3080(2) 0.12234(14) 0.0293(6) Uani 1 1 d . . . . .
H24 H 1.2376 0.3273 0.0941 0.035 Uiso 1 1 calc R U . . .
C25 C 1.1176(2) 0.3703(2) 0.13848(13) 0.0274(6) Uani 1 1 d . . . . .
H25 H 1.1138 0.4330 0.1215 0.033 Uiso 1 1 calc R U . . .
C26 C 1.04897(19) 0.3414(2) 0.17970(13) 0.0243(6) Uani 1 1 d . . . . .
H26 H 0.9989 0.3850 0.1908 0.029 Uiso 1 1 calc R U . . .
C27 C 0.82028(19) 0.3769(2) 0.11340(13) 0.0228(6) Uani 1 1 d . . . . .
C28 C 0.8615(2) 0.3561(2) 0.05734(13) 0.0259(6) Uani 1 1 d . . . . .
H28 H 0.8704 0.2899 0.0442 0.031 Uiso 1 1 calc R U . . .
C29 C 0.8898(2) 0.4307(2) 0.02024(15) 0.0309(7) Uani 1 1 d . . . . .
H29 H 0.9171 0.4154 -0.0182 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8785(2) 0.5268(2) 0.03910(15) 0.0333(7) Uani 1 1 d . . . . .
H30 H 0.8983 0.5780 0.0139 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8381(2) 0.5486(2) 0.09510(15) 0.0305(7) Uani 1 1 d . . . . .
H31 H 0.8306 0.6149 0.1084 0.037 Uiso 1 1 calc R U . . .
C32 C 0.8086(2) 0.4744(2) 0.13155(14) 0.0254(6) Uani 1 1 d . . . . .
H32 H 0.7801 0.4902 0.1695 0.030 Uiso 1 1 calc R U . . .
C33 C 0.64512(19) 0.27033(19) 0.12884(13) 0.0206(5) Uani 1 1 d . . . . .
C34 C 0.6230(2) 0.2468(2) 0.06493(13) 0.0239(6) Uani 1 1 d . . . . .
H34 H 0.6772 0.2379 0.0397 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5244(2) 0.2362(2) 0.03724(14) 0.0263(6) Uani 1 1 d . . . . .
H35 H 0.5110 0.2197 -0.0065 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4448(2) 0.2498(2) 0.07354(14) 0.0257(6) Uani 1 1 d . . . . .
H36 H 0.3764 0.2417 0.0549 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4652(2) 0.2748(2) 0.13648(14) 0.0253(6) Uani 1 1 d . . . . .
H37 H 0.4108 0.2850 0.1614 0.030 Uiso 1 1 calc R U . . .
C38 C 0.56482(19) 0.28529(19) 0.16401(13) 0.0216(5) Uani 1 1 d . . . . .
H38 H 0.5781 0.3030 0.2077 0.026 Uiso 1 1 calc R U . . .
C39 C 0.5899(2) 0.17207(19) 0.29861(13) 0.0231(6) Uani 1 1 d . . . . .
C40 C 0.5098(2) 0.1206(2) 0.26283(14) 0.0282(6) Uani 1 1 d . . . . .
H40 H 0.5235 0.0763 0.2295 0.034 Uiso 1 1 calc R U . . .
C41 C 0.4099(2) 0.1330(2) 0.27499(16) 0.0348(7) Uani 1 1 d . . . . .
H41 H 0.3560 0.0980 0.2495 0.042 Uiso 1 1 calc R U . . .
C42 C 0.3889(2) 0.1952(2) 0.32340(17) 0.0395(8) Uani 1 1 d . . . . .
H42 H 0.3206 0.2034 0.3318 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4677(3) 0.2459(2) 0.36004(16) 0.0392(8) Uani 1 1 d . . . . .
H43 H 0.4533 0.2885 0.3941 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5673(2) 0.2354(2) 0.34779(14) 0.0294(6) Uani 1 1 d . . . . .
H44 H 0.6206 0.2715 0.3730 0.035 Uiso 1 1 calc R U . . .
C45 C 0.7626(2) 0.0828(2) 0.34832(13) 0.0250(6) Uani 1 1 d . . . . .
C46 C 0.7054(2) -0.0019(2) 0.35622(14) 0.0295(6) Uani 1 1 d . . . . .
H46 H 0.6429 -0.0154 0.3306 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7379(2) -0.0666(2) 0.40061(14) 0.0342(7) Uani 1 1 d . . . . .
H47 H 0.6978 -0.1242 0.4056 0.041 Uiso 1 1 calc R U . . .
B1 B 0.8248(2) 0.0760(2) 0.18021(14) 0.0196(6) Uani 1 1 d . . . . .
P4 P 0.34805(5) 0.76764(5) 0.17629(3) 0.02045(15) Uani 1 1 d . . . . .
P5 P 0.44572(5) 0.73827(5) 0.30237(3) 0.02404(16) Uani 1 1 d . . . . .
N1 N 0.41816(17) 0.79338(16) 0.23976(11) 0.0242(5) Uani 1 1 d . . . . .
C51 C 0.3873(2) 0.66264(19) 0.13316(13) 0.0234(6) Uani 1 1 d . . . . .
C50 C 0.8514(2) 0.1018(3) 0.38727(14) 0.0354(7) Uani 1 1 d . . . . .
H50 H 0.8905 0.1605 0.3838 0.042 Uiso 1 1 calc R U . . .
C49 C 0.8843(3) 0.0365(3) 0.43137(16) 0.0496(10) Uani 1 1 d . . . . .
H49 H 0.9462 0.0503 0.4575 0.060 Uiso 1 1 calc R U . . .
C48 C 0.8284(3) -0.0476(3) 0.43761(15) 0.0422(8) Uani 1 1 d . . . . .
H48 H 0.8521 -0.0929 0.4674 0.051 Uiso 1 1 calc R U . . .
C52 C 0.3325(2) 0.6290(2) 0.07668(14) 0.0299(6) Uani 1 1 d . . . . .
H52 H 0.2736 0.6613 0.0610 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3637(2) 0.5485(2) 0.04336(15) 0.0352(7) Uani 1 1 d . . . . .
H53 H 0.3267 0.5260 0.0045 0.042 Uiso 1 1 calc R U . . .
C54 C 0.4483(2) 0.5011(2) 0.06649(15) 0.0330(7) Uani 1 1 d . . . . .
H54 H 0.4686 0.4448 0.0441 0.040 Uiso 1 1 calc R U . . .
C55 C 0.5034(2) 0.5345(2) 0.12152(15) 0.0322(7) Uani 1 1 d . . . . .
H55 H 0.5623 0.5019 0.1369 0.039 Uiso 1 1 calc R U . . .
C56 C 0.4736(2) 0.6152(2) 0.15460(14) 0.0277(6) Uani 1 1 d . . . . .
H56 H 0.5127 0.6387 0.1925 0.033 Uiso 1 1 calc R U . . .
C57 C 0.3585(2) 0.86821(19) 0.12655(12) 0.0217(5) Uani 1 1 d . . . . .
C58 C 0.4478(2) 0.9255(2) 0.13138(13) 0.0250(6) Uani 1 1 d . . . . .
H58 H 0.5006 0.9159 0.1638 0.030 Uiso 1 1 calc R U . . .
C59 C 0.4598(2) 0.9967(2) 0.08890(14) 0.0315(7) Uani 1 1 d . . . . .
H59 H 0.5213 1.0356 0.0919 0.038 Uiso 1 1 calc R U . . .
C60 C 0.3831(2) 1.0117(2) 0.04219(14) 0.0303(6) Uani 1 1 d . . . . .
H60 H 0.3920 1.0605 0.0130 0.036 Uiso 1 1 calc R U . . .
C61 C 0.2936(2) 0.9562(2) 0.03771(14) 0.0293(6) Uani 1 1 d . . . . .
H61 H 0.2405 0.9674 0.0058 0.035 Uiso 1 1 calc R U . . .
C62 C 0.2810(2) 0.8844(2) 0.07959(14) 0.0285(6) Uani 1 1 d . . . . .
H62 H 0.2192 0.8459 0.0763 0.034 Uiso 1 1 calc R U . . .
C63 C 0.2153(2) 0.7495(2) 0.18442(13) 0.0239(6) Uani 1 1 d . . . . .
C64 C 0.1602(2) 0.8295(2) 0.20053(16) 0.0377(7) Uani 1 1 d . . . . .
H64 H 0.1925 0.8930 0.2062 0.045 Uiso 1 1 calc R U . . .
C65 C 0.0584(3) 0.8168(3) 0.20825(19) 0.0473(9) Uani 1 1 d . . . . .
H65 H 0.0203 0.8717 0.2183 0.057 Uiso 1 1 calc R U . . .
C66 C 0.0121(2) 0.7251(3) 0.20142(17) 0.0438(8) Uani 1 1 d . . . . .
H66 H -0.0577 0.7166 0.2074 0.053 Uiso 1 1 calc R U . . .
C67 C 0.0658(2) 0.6456(3) 0.18602(16) 0.0399(8) Uani 1 1 d . . . . .
H67 H 0.0331 0.5823 0.1813 0.048 Uiso 1 1 calc R U . . .
C68 C 0.1674(2) 0.6569(2) 0.17733(14) 0.0305(7) Uani 1 1 d . . . . .
H68 H 0.2045 0.6016 0.1665 0.037 Uiso 1 1 calc R U . . .
C69 C 0.4168(2) 0.8124(2) 0.36870(14) 0.0303(6) Uani 1 1 d . . . . .
C70 C 0.4158(2) 0.9127(2) 0.36452(15) 0.0317(7) Uani 1 1 d . . . . .
H70 H 0.4257 0.9412 0.3259 0.038 Uiso 1 1 calc R U . . .
C71 C 0.4003(3) 0.9715(2) 0.41669(17) 0.0424(8) Uani 1 1 d . . . . .
H71 H 0.4001 1.0405 0.4141 0.051 Uiso 1 1 calc R U . . .
C72 C 0.3851(3) 0.9306(3) 0.47217(17) 0.0502(10) Uani 1 1 d . . . . .
H72 H 0.3748 0.9714 0.5080 0.060 Uiso 1 1 calc R U . . .
C73 C 0.3846(4) 0.8314(3) 0.47634(17) 0.0658(13) Uani 1 1 d . . . . .
H73 H 0.3730 0.8034 0.5148 0.079 Uiso 1 1 calc R U . . .
C74 C 0.4009(4) 0.7717(3) 0.42488(16) 0.0570(11) Uani 1 1 d . . . . .
H74 H 0.4011 0.7027 0.4280 0.068 Uiso 1 1 calc R U . . .
C75 C 0.3820(2) 0.6209(2) 0.30499(13) 0.0246(6) Uani 1 1 d . . . . .
C76 C 0.2793(2) 0.6164(2) 0.31411(15) 0.0346(7) Uani 1 1 d . . . . .
H76 H 0.2463 0.6744 0.3247 0.042 Uiso 1 1 calc R U . . .
C77 C 0.2257(2) 0.5273(3) 0.30767(17) 0.0411(8) Uani 1 1 d . . . . .
H77 H 0.1557 0.5241 0.3139 0.049 Uiso 1 1 calc R U . . .
C78 C 0.2731(3) 0.4434(2) 0.29223(15) 0.0379(8) Uani 1 1 d . . . . .
H78 H 0.2356 0.3825 0.2877 0.045 Uiso 1 1 calc R U . . .
C79 C 0.3743(2) 0.4470(2) 0.28338(14) 0.0341(7) Uani 1 1 d . . . . .
H79 H 0.4065 0.3885 0.2727 0.041 Uiso 1 1 calc R U . . .
C80 C 0.4296(2) 0.5355(2) 0.28991(14) 0.0283(6) Uani 1 1 d . . . . .
H80 H 0.4998 0.5378 0.2841 0.034 Uiso 1 1 calc R U . . .
C81 C 0.5806(2) 0.7227(2) 0.31167(14) 0.0287(6) Uani 1 1 d . . . . .
C82 C 0.6406(2) 0.7653(2) 0.27022(15) 0.0320(7) Uani 1 1 d . . . . .
H82 H 0.6102 0.8029 0.2378 0.038 Uiso 1 1 calc R U . . .
C83 C 0.7448(2) 0.7532(2) 0.27579(16) 0.0398(8) Uani 1 1 d . . . . .
H83 H 0.7858 0.7831 0.2476 0.048 Uiso 1 1 calc R U . . .
C84 C 0.7880(3) 0.6978(3) 0.32245(18) 0.0457(9) Uani 1 1 d . . . . .
H84 H 0.8590 0.6880 0.3259 0.055 Uiso 1 1 calc R U . . .
C85 C 0.7291(3) 0.6565(3) 0.36405(19) 0.0485(9) Uani 1 1 d . . . . .
H85 H 0.7599 0.6188 0.3963 0.058 Uiso 1 1 calc R U . . .
C86 C 0.6254(3) 0.6692(2) 0.35958(17) 0.0406(8) Uani 1 1 d . . . . .
H86 H 0.5854 0.6414 0.3890 0.049 Uiso 1 1 calc R U . . .
C87 C 0.6844(8) 0.456(2) 0.4834(14) 0.102(6) Uani 0.5 1 d D . P A -1
H87A H 0.7543 0.4816 0.4952 0.153 Uiso 0.5 1 d R U P A -1
H87B H 0.6676 0.4588 0.4378 0.153 Uiso 0.5 1 d R U P A -1
H87C H 0.6780 0.3881 0.4953 0.153 Uiso 0.5 1 d R U P A -1
C88 C 0.6093(6) 0.5198(6) 0.5185(4) 0.0539(13) Uani 0.5 1 d D . P A -1
H88A H 0.6222 0.5139 0.5646 0.065 Uiso 0.5 1 calc R U P A -1
H88B H 0.6183 0.5896 0.5094 0.065 Uiso 0.5 1 calc R U P A -1
C89 C 0.5049(5) 0.4822(6) 0.4953(5) 0.0539(13) Uani 0.5 1 d D . P A -1
H89A H 0.4952 0.4129 0.5054 0.065 Uiso 0.5 1 calc R U P A -1
H89B H 0.4925 0.4866 0.4491 0.065 Uiso 0.5 1 calc R U P A -1
C90 C 0.4345(6) 0.5443(5) 0.5275(3) 0.0539(13) Uani 0.5 1 d D . P A -1
H90A H 0.4468 0.6141 0.5192 0.065 Uiso 0.5 1 calc R U P A -1
H90B H 0.4444 0.5372 0.5735 0.065 Uiso 0.5 1 calc R U P A -1
C91 C 0.3237(8) 0.508(2) 0.5001(14) 0.102(6) Uani 0.5 1 d D . P A -1
H91A H 0.2748 0.5336 0.5275 0.153 Uiso 0.5 1 d R U P A -1
H91B H 0.3186 0.4365 0.4978 0.153 Uiso 0.5 1 d R U P A -1
H91C H 0.3087 0.5321 0.4579 0.153 Uiso 0.5 1 d R U P A -1
O5 O 0.0698(5) 0.7122(5) 0.3546(3) 0.074(2) Uani 0.460(8) 1 d D U P B 1
C92 C 0.0829(12) 0.8141(9) 0.3621(6) 0.094(4) Uani 0.460(8) 1 d D U P B 1
H92A H 0.0285 0.8464 0.3364 0.113 Uiso 0.460(8) 1 calc R U P B 1
H92B H 0.1496 0.8365 0.3498 0.113 Uiso 0.460(8) 1 calc R U P B 1
C93 C 0.0771(10) 0.8367(8) 0.4327(6) 0.087(3) Uani 0.460(8) 1 d D U P B 1
H93A H 0.1457 0.8401 0.4563 0.104 Uiso 0.460(8) 1 calc R U P B 1
H93B H 0.0443 0.8994 0.4400 0.104 Uiso 0.460(8) 1 calc R U P B 1
C94 C 0.0199(16) 0.7602(11) 0.4501(8) 0.116(6) Uani 0.460(8) 1 d D U P B 1
H94A H -0.0535 0.7693 0.4389 0.139 Uiso 0.460(8) 1 calc R U P B 1
H94B H 0.0325 0.7519 0.4959 0.139 Uiso 0.460(8) 1 calc R U P B 1
C95 C 0.0566(8) 0.6716(8) 0.4118(5) 0.068(3) Uani 0.460(8) 1 d D U P B 1
H95A H 0.1212 0.6481 0.4320 0.082 Uiso 0.460(8) 1 calc R U P B 1
H95B H 0.0048 0.6169 0.4065 0.082 Uiso 0.460(8) 1 calc R U P B 1
C96 C 0.0575(18) 0.5365(15) 0.4549(10) 0.289(14) Uani 0.540(8) 1 d D U P B 2
H96A H 0.0488 0.4886 0.4190 0.433 Uiso 0.540(8) 1 d R U P B 2
H96B H 0.0560 0.5025 0.4940 0.433 Uiso 0.540(8) 1 d R U P B 2
H96C H 0.1229 0.5728 0.4554 0.433 Uiso 0.540(8) 1 d R U P B 2
C97 C -0.0299(14) 0.6001(13) 0.4497(8) 0.187(8) Uani 0.540(8) 1 d D U P B 2
H97A H -0.0705 0.5915 0.4855 0.225 Uiso 0.540(8) 1 calc R U P B 2
H97B H -0.0742 0.5826 0.4102 0.225 Uiso 0.540(8) 1 calc R U P B 2
O6 O 0.0102(10) 0.7057(9) 0.4500(5) 0.152(5) Uani 0.540(8) 1 d D U P B 2
C98 C 0.0986(18) 0.7234(15) 0.4116(14) 0.230(13) Uani 0.540(8) 1 d D U P B 2
H98A H 0.1633 0.7090 0.4362 0.276 Uiso 0.540(8) 1 calc R U P B 2
H98B H 0.0903 0.6801 0.3728 0.276 Uiso 0.540(8) 1 calc R U P B 2
C99 C 0.0999(18) 0.8271(13) 0.3954(7) 0.183(9) Uani 0.540(8) 1 d D U P B 2
H99A H 0.1582 0.8328 0.3710 0.275 Uiso 0.540(8) 1 d R U P B 2
H99B H 0.1138 0.8672 0.4348 0.275 Uiso 0.540(8) 1 d R U P B 2
H99C H 0.0394 0.8499 0.3710 0.275 Uiso 0.540(8) 1 d R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C2 1.816(3) . ?
Cr1 C3 1.821(3) . ?
Cr1 C1 1.826(3) . ?
Cr1 P3 2.3837(9) . ?
Cr1 P2 2.3852(9) . ?
Cr1 P1 2.4056(9) . ?
P1 C12 1.816(3) . ?
P1 C15 1.836(3) . ?
P1 C21 1.853(3) . ?
P2 C13 1.818(3) . ?
P2 C27 1.838(3) . ?
P2 C33 1.848(3) . ?
P3 C14 1.815(3) . ?
P3 C39 1.838(3) . ?
P3 C45 1.849(3) . ?
O1 C1 1.167(3) . ?
O2 C2 1.162(4) . ?
O3 C3 1.157(4) . ?
C4 C9 1.391(4) . ?
C4 C5 1.407(4) . ?
C4 B1 1.629(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 C10 1.503(4) . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(4) . ?
C8 C11 1.506(4) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 B1 1.658(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.661(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 B1 1.653(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.385(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.387(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.391(4) . ?
C27 C28 1.391(4) . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.382(4) . ?
C33 C34 1.388(4) . ?
C34 C35 1.375(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.388(4) . ?
C39 C44 1.395(4) . ?
C40 C41 1.390(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.376(4) . ?
C45 C46 1.388(4) . ?
C46 C47 1.379(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(5) . ?
C47 H47 0.9500 . ?
P4 N1 1.579(2) . ?
P4 C57 1.792(3) . ?
P4 C63 1.793(3) . ?
P4 C51 1.793(3) . ?
P5 N1 1.587(2) . ?
P5 C69 1.787(3) . ?
P5 C75 1.793(3) . ?
P5 C81 1.799(3) . ?
C51 C56 1.384(4) . ?
C51 C52 1.391(4) . ?
C50 C49 1.381(4) . ?
C50 H50 0.9500 . ?
C49 C48 1.365(5) . ?
C49 H49 0.9500 . ?
C48 H48 0.9500 . ?
C52 C53 1.383(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.367(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.385(4) . ?
C57 C62 1.391(4) . ?
C58 C59 1.382(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.374(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.381(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.389(4) . ?
C63 C64 1.390(4) . ?
C64 C65 1.381(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.370(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.368(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.382(4) . ?
C69 C74 1.383(5) . ?
C70 C71 1.381(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.369(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.365(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(5) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.389(4) . ?
C75 C76 1.392(4) . ?
C76 C77 1.382(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.373(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.372(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.385(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.386(4) . ?
C81 C82 1.386(4) . ?
C82 C83 1.389(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.372(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.385(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.573(13) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.483(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.486(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.574(13) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O5 C95 1.395(10) . ?
O5 C92 1.399(10) . ?
C92 C93 1.539(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.36(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.552(13) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.472(19) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 O6 1.522(14) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
O6 C98 1.518(15) . ?
C98 C99 1.478(19) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?

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
C2 Cr1 C3 85.65(14) . . ?
C2 Cr1 C1 84.50(13) . . ?
C3 Cr1 C1 85.22(14) . . ?
C2 Cr1 P3 95.91(9) . . ?
C3 Cr1 P3 90.32(10) . . ?
C1 Cr1 P3 175.48(10) . . ?
C2 Cr1 P2 92.41(10) . . ?
C3 Cr1 P2 175.45(10) . . ?
C1 Cr1 P2 98.70(9) . . ?
P3 Cr1 P2 85.78(3) . . ?
C2 Cr1 P1 175.50(10) . . ?
C3 Cr1 P1 97.82(11) . . ?
C1 Cr1 P1 92.90(9) . . ?
P3 Cr1 P1 86.96(3) . . ?
P2 Cr1 P1 84.33(3) . . ?
C12 P1 C15 106.75(13) . . ?
C12 P1 C21 102.71(12) . . ?
C15 P1 C21 96.46(12) . . ?
C12 P1 Cr1 114.12(9) . . ?
C15 P1 Cr1 116.08(10) . . ?
C21 P1 Cr1 118.47(9) . . ?
C13 P2 C27 106.05(12) . . ?
C13 P2 C33 101.18(12) . . ?
C27 P2 C33 96.56(12) . . ?
C13 P2 Cr1 114.45(9) . . ?
C27 P2 Cr1 116.36(9) . . ?
C33 P2 Cr1 119.65(9) . . ?
C14 P3 C39 105.27(12) . . ?
C14 P3 C45 101.05(13) . . ?
C39 P3 C45 97.52(12) . . ?
C14 P3 Cr1 114.33(9) . . ?
C39 P3 Cr1 117.07(9) . . ?
C45 P3 Cr1 119.00(9) . . ?
O1 C1 Cr1 172.7(2) . . ?
O2 C2 Cr1 174.0(3) . . ?
O3 C3 Cr1 174.0(3) . . ?
C9 C4 C5 114.9(2) . . ?
C9 C4 B1 123.8(2) . . ?
C5 C4 B1 121.2(2) . . ?
C6 C5 C4 123.3(2) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C7 118.7(2) . . ?
C5 C6 C10 121.8(2) . . ?
C7 C6 C10 119.5(3) . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 118.3(2) . . ?
C7 C8 C11 122.0(3) . . ?
C9 C8 C11 119.7(2) . . ?
C8 C9 C4 123.9(2) . . ?
C8 C9 H9 118.0 . . ?
C4 C9 H9 118.0 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B1 C12 P1 113.16(18) . . ?
B1 C12 H12A 108.9 . . ?
P1 C12 H12A 108.9 . . ?
B1 C12 H12B 108.9 . . ?
P1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
B1 C13 P2 114.00(17) . . ?
B1 C13 H13A 108.8 . . ?
P2 C13 H13A 108.8 . . ?
B1 C13 H13B 108.8 . . ?
P2 C13 H13B 108.8 . . ?
H13A C13 H13B 107.6 . . ?
B1 C14 P3 114.88(18) . . ?
B1 C14 H14A 108.5 . . ?
P3 C14 H14A 108.5 . . ?
B1 C14 H14B 108.5 . . ?
P3 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 P1 118.5(2) . . ?
C16 C15 P1 123.1(2) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C26 C21 C22 117.7(2) . . ?
C26 C21 P1 121.5(2) . . ?
C22 C21 P1 120.8(2) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.2(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C27 C28 118.3(3) . . ?
C32 C27 P2 119.3(2) . . ?
C28 C27 P2 122.4(2) . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C38 C33 C34 118.0(2) . . ?
C38 C33 P2 122.9(2) . . ?
C34 C33 P2 119.13(19) . . ?
C35 C34 C33 121.5(2) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.3(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.9(3) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C44 118.0(3) . . ?
C40 C39 P3 123.1(2) . . ?
C44 C39 P3 118.9(2) . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C39 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C50 C45 C46 118.1(3) . . ?
C50 C45 P3 121.9(2) . . ?
C46 C45 P3 119.8(2) . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C4 B1 C14 109.7(2) . . ?
C4 B1 C12 109.7(2) . . ?
C14 B1 C12 110.7(2) . . ?
C4 B1 C13 106.3(2) . . ?
C14 B1 C13 110.6(2) . . ?
C12 B1 C13 109.8(2) . . ?
N1 P4 C57 107.98(12) . . ?
N1 P4 C63 115.13(13) . . ?
C57 P4 C63 106.31(12) . . ?
N1 P4 C51 112.98(13) . . ?
C57 P4 C51 105.99(12) . . ?
C63 P4 C51 107.86(13) . . ?
N1 P5 C69 109.75(13) . . ?
N1 P5 C75 115.04(12) . . ?
C69 P5 C75 107.80(14) . . ?
N1 P5 C81 108.31(13) . . ?
C69 P5 C81 107.06(14) . . ?
C75 P5 C81 108.59(13) . . ?
P4 N1 P5 134.62(15) . . ?
C56 C51 C52 119.0(3) . . ?
C56 C51 P4 120.7(2) . . ?
C52 C51 P4 120.3(2) . . ?
C45 C50 C49 120.8(3) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C53 C52 C51 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C58 C57 C62 119.5(2) . . ?
C58 C57 P4 119.8(2) . . ?
C62 C57 P4 120.5(2) . . ?
C59 C58 C57 119.8(3) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 120.4(3) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 120.0(3) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.1(3) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
C68 C63 C64 119.3(3) . . ?
C68 C63 P4 121.6(2) . . ?
C64 C63 P4 119.0(2) . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 120.3(3) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C63 119.8(3) . . ?
C67 C68 H68 120.1 . . ?
C63 C68 H68 120.1 . . ?
C70 C69 C74 119.6(3) . . ?
C70 C69 P5 119.0(2) . . ?
C74 C69 P5 121.3(2) . . ?
C71 C70 C69 119.7(3) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C72 C71 C70 120.2(3) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.2(4) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C69 119.9(3) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C80 C75 C76 119.6(3) . . ?
C80 C75 P5 120.8(2) . . ?
C76 C75 P5 119.0(2) . . ?
C77 C76 C75 119.8(3) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C78 C77 C76 120.2(3) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C79 C78 C77 120.5(3) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 120.2(3) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C79 C80 C75 119.7(3) . . ?
C79 C80 H80 120.1 . . ?
C75 C80 H80 120.1 . . ?
C86 C81 C82 119.6(3) . . ?
C86 C81 P5 121.1(2) . . ?
C82 C81 P5 119.3(2) . . ?
C81 C82 C83 120.4(3) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C84 C83 C82 119.4(3) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C85 C84 C83 120.3(3) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 120.8(3) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C85 C86 C81 119.3(3) . . ?
C85 C86 H86 120.3 . . ?
C81 C86 H86 120.3 . . ?
C88 C87 H87A 109.4 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.4 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C87 106.8(8) . . ?
C89 C88 H88A 110.4 . . ?
C87 C88 H88A 110.4 . . ?
C89 C88 H88B 110.4 . . ?
C87 C88 H88B 110.4 . . ?
H88A C88 H88B 108.6 . . ?
C88 C89 C90 106.4(6) . . ?
C88 C89 H89A 110.5 . . ?
C90 C89 H89A 110.5 . . ?
C88 C89 H89B 110.5 . . ?
C90 C89 H89B 110.4 . . ?
H89A C89 H89B 108.6 . . ?
C89 C90 C91 106.5(8) . . ?
C89 C90 H90A 110.4 . . ?
C91 C90 H90A 110.4 . . ?
C89 C90 H90B 110.4 . . ?
C91 C90 H90B 110.4 . . ?
H90A C90 H90B 108.6 . . ?
C90 C91 H91A 109.6 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.3 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C95 O5 C92 110.9(9) . . ?
O5 C92 C93 104.3(9) . . ?
O5 C92 H92A 110.9 . . ?
C93 C92 H92A 110.9 . . ?
O5 C92 H92B 110.9 . . ?
C93 C92 H92B 110.9 . . ?
H92A C92 H92B 108.9 . . ?
C94 C93 C92 103.8(7) . . ?
C94 C93 H93A 111.0 . . ?
C92 C93 H93A 111.0 . . ?
C94 C93 H93B 111.0 . . ?
C92 C93 H93B 111.0 . . ?
H93A C93 H93B 109.0 . . ?
C93 C94 C95 103.1(8) . . ?
C93 C94 H94A 111.1 . . ?
C95 C94 H94A 111.1 . . ?
C93 C94 H94B 111.1 . . ?
C95 C94 H94B 111.1 . . ?
H94A C94 H94B 109.1 . . ?
O5 C95 C94 101.7(9) . . ?
O5 C95 H95A 111.4 . . ?
C94 C95 H95A 111.4 . . ?
O5 C95 H95B 111.4 . . ?
C94 C95 H95B 111.4 . . ?
H95A C95 H95B 109.3 . . ?
C97 C96 H96A 107.9 . . ?
C97 C96 H96B 107.4 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 113.0 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C96 C97 O6 108.3(13) . . ?
C96 C97 H97A 110.0 . . ?
O6 C97 H97A 110.0 . . ?
C96 C97 H97B 110.0 . . ?
O6 C97 H97B 110.0 . . ?
H97A C97 H97B 108.4 . . ?
C98 O6 C97 115.7(12) . . ?
C99 C98 O6 107.9(13) . . ?
C99 C98 H98A 110.1 . . ?
O6 C98 H98A 110.1 . . ?
C99 C98 H98B 110.1 . . ?
O6 C98 H98B 110.1 . . ?
H98A C98 H98B 108.4 . . ?
C98 C99 H99A 103.2 . . ?
C98 C99 H99B 107.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 117.4 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C4 C5 C6 0.7(4) . . . . ?
B1 C4 C5 C6 -176.8(2) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C4 C5 C6 C10 -178.6(3) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C10 C6 C7 C8 177.3(3) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C6 C7 C8 C11 -175.6(3) . . . . ?
C7 C8 C9 C4 -1.3(4) . . . . ?
C11 C8 C9 C4 176.2(3) . . . . ?
C5 C4 C9 C8 0.0(4) . . . . ?
B1 C4 C9 C8 177.6(2) . . . . ?
C15 P1 C12 B1 167.37(18) . . . . ?
C21 P1 C12 B1 -91.77(19) . . . . ?
Cr1 P1 C12 B1 37.7(2) . . . . ?
C27 P2 C13 B1 165.04(18) . . . . ?
C33 P2 C13 B1 -94.70(19) . . . . ?
Cr1 P2 C13 B1 35.4(2) . . . . ?
C39 P3 C14 B1 163.84(18) . . . . ?
C45 P3 C14 B1 -95.1(2) . . . . ?
Cr1 P3 C14 B1 34.0(2) . . . . ?
C12 P1 C15 C20 -174.2(2) . . . . ?
C21 P1 C15 C20 80.5(2) . . . . ?
Cr1 P1 C15 C20 -45.7(2) . . . . ?
C12 P1 C15 C16 6.5(3) . . . . ?
C21 P1 C15 C16 -98.8(2) . . . . ?
Cr1 P1 C15 C16 135.0(2) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
P1 C15 C16 C17 179.6(2) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C15 -0.8(5) . . . . ?
C16 C15 C20 C19 0.6(4) . . . . ?
P1 C15 C20 C19 -178.8(2) . . . . ?
C12 P1 C21 C26 137.2(2) . . . . ?
C15 P1 C21 C26 -114.0(2) . . . . ?
Cr1 P1 C21 C26 10.4(3) . . . . ?
C12 P1 C21 C22 -44.3(2) . . . . ?
C15 P1 C21 C22 64.5(2) . . . . ?
Cr1 P1 C21 C22 -171.08(19) . . . . ?
C26 C21 C22 C23 -1.5(4) . . . . ?
P1 C21 C22 C23 180.0(2) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C22 C21 C26 C25 1.2(4) . . . . ?
P1 C21 C26 C25 179.8(2) . . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
C13 P2 C27 C32 -170.1(2) . . . . ?
C33 P2 C27 C32 86.2(2) . . . . ?
Cr1 P2 C27 C32 -41.6(2) . . . . ?
C13 P2 C27 C28 10.8(3) . . . . ?
C33 P2 C27 C28 -92.9(2) . . . . ?
Cr1 P2 C27 C28 139.3(2) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
P2 C27 C28 C29 178.7(2) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C27 1.0(4) . . . . ?
C28 C27 C32 C31 -0.6(4) . . . . ?
P2 C27 C32 C31 -179.7(2) . . . . ?
C13 P2 C33 C38 130.8(2) . . . . ?
C27 P2 C33 C38 -121.3(2) . . . . ?
Cr1 P2 C33 C38 4.1(3) . . . . ?
C13 P2 C33 C34 -49.3(2) . . . . ?
C27 P2 C33 C34 58.5(2) . . . . ?
Cr1 P2 C33 C34 -176.04(17) . . . . ?
C38 C33 C34 C35 -1.6(4) . . . . ?
P2 C33 C34 C35 178.5(2) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
C34 C33 C38 C37 1.5(4) . . . . ?
P2 C33 C38 C37 -178.6(2) . . . . ?
C36 C37 C38 C33 -0.3(4) . . . . ?
C14 P3 C39 C40 0.2(3) . . . . ?
C45 P3 C39 C40 -103.5(2) . . . . ?
Cr1 P3 C39 C40 128.4(2) . . . . ?
C14 P3 C39 C44 -178.9(2) . . . . ?
C45 P3 C39 C44 77.4(2) . . . . ?
Cr1 P3 C39 C44 -50.6(2) . . . . ?
C44 C39 C40 C41 1.0(4) . . . . ?
P3 C39 C40 C41 -178.0(2) . . . . ?
C39 C40 C41 C42 -1.1(4) . . . . ?
C40 C41 C42 C43 0.2(5) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C42 C43 C44 C39 -0.9(5) . . . . ?
C40 C39 C44 C43 0.0(4) . . . . ?
P3 C39 C44 C43 179.1(2) . . . . ?
C14 P3 C45 C50 118.9(3) . . . . ?
C39 P3 C45 C50 -133.9(3) . . . . ?
Cr1 P3 C45 C50 -7.1(3) . . . . ?
C14 P3 C45 C46 -56.8(2) . . . . ?
C39 P3 C45 C46 50.4(2) . . . . ?
Cr1 P3 C45 C46 177.16(19) . . . . ?
C50 C45 C46 C47 -1.8(4) . . . . ?
P3 C45 C46 C47 174.1(2) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C9 C4 B1 C14 0.2(3) . . . . ?
C5 C4 B1 C14 177.6(2) . . . . ?
C9 C4 B1 C12 122.0(3) . . . . ?
C5 C4 B1 C12 -60.6(3) . . . . ?
C9 C4 B1 C13 -119.4(3) . . . . ?
C5 C4 B1 C13 58.0(3) . . . . ?
P3 C14 B1 C4 162.09(17) . . . . ?
P3 C14 B1 C12 40.9(3) . . . . ?
P3 C14 B1 C13 -81.0(2) . . . . ?
P1 C12 B1 C4 155.57(17) . . . . ?
P1 C12 B1 C14 -83.2(2) . . . . ?
P1 C12 B1 C13 39.2(3) . . . . ?
P2 C13 B1 C4 158.71(17) . . . . ?
P2 C13 B1 C14 39.7(3) . . . . ?
P2 C13 B1 C12 -82.8(2) . . . . ?
C57 P4 N1 P5 -178.9(2) . . . . ?
C63 P4 N1 P5 62.5(3) . . . . ?
C51 P4 N1 P5 -62.0(2) . . . . ?
C69 P5 N1 P4 -123.9(2) . . . . ?
C75 P5 N1 P4 -2.1(3) . . . . ?
C81 P5 N1 P4 119.6(2) . . . . ?
N1 P4 C51 C56 -2.7(3) . . . . ?
C57 P4 C51 C56 115.3(2) . . . . ?
C63 P4 C51 C56 -131.1(2) . . . . ?
N1 P4 C51 C52 178.8(2) . . . . ?
C57 P4 C51 C52 -63.1(2) . . . . ?
C63 P4 C51 C52 50.4(3) . . . . ?
C46 C45 C50 C49 2.3(5) . . . . ?
P3 C45 C50 C49 -173.5(3) . . . . ?
C45 C50 C49 C48 -0.8(5) . . . . ?
C50 C49 C48 C47 -1.3(6) . . . . ?
C46 C47 C48 C49 1.8(5) . . . . ?
C56 C51 C52 C53 0.9(4) . . . . ?
P4 C51 C52 C53 179.4(2) . . . . ?
C51 C52 C53 C54 0.8(4) . . . . ?
C52 C53 C54 C55 -1.7(5) . . . . ?
C53 C54 C55 C56 0.9(4) . . . . ?
C54 C55 C56 C51 0.8(4) . . . . ?
C52 C51 C56 C55 -1.7(4) . . . . ?
P4 C51 C56 C55 179.8(2) . . . . ?
N1 P4 C57 C58 29.4(3) . . . . ?
C63 P4 C57 C58 153.5(2) . . . . ?
C51 P4 C57 C58 -91.9(2) . . . . ?
N1 P4 C57 C62 -155.9(2) . . . . ?
C63 P4 C57 C62 -31.8(3) . . . . ?
C51 P4 C57 C62 82.8(2) . . . . ?
C62 C57 C58 C59 -1.3(4) . . . . ?
P4 C57 C58 C59 173.5(2) . . . . ?
C57 C58 C59 C60 0.7(4) . . . . ?
C58 C59 C60 C61 0.4(5) . . . . ?
C59 C60 C61 C62 -0.9(5) . . . . ?
C60 C61 C62 C57 0.3(4) . . . . ?
C58 C57 C62 C61 0.8(4) . . . . ?
P4 C57 C62 C61 -173.9(2) . . . . ?
N1 P4 C63 C68 -107.4(3) . . . . ?
C57 P4 C63 C68 133.1(2) . . . . ?
C51 P4 C63 C68 19.8(3) . . . . ?
N1 P4 C63 C64 70.1(3) . . . . ?
C57 P4 C63 C64 -49.4(3) . . . . ?
C51 P4 C63 C64 -162.7(2) . . . . ?
C68 C63 C64 C65 -1.1(5) . . . . ?
P4 C63 C64 C65 -178.7(3) . . . . ?
C63 C64 C65 C66 1.4(6) . . . . ?
C64 C65 C66 C67 -1.0(6) . . . . ?
C65 C66 C67 C68 0.2(6) . . . . ?
C66 C67 C68 C63 0.2(5) . . . . ?
C64 C63 C68 C67 0.3(5) . . . . ?
P4 C63 C68 C67 177.9(2) . . . . ?
N1 P5 C69 C70 -25.3(3) . . . . ?
C75 P5 C69 C70 -151.3(2) . . . . ?
C81 P5 C69 C70 92.0(3) . . . . ?
N1 P5 C69 C74 158.1(3) . . . . ?
C75 P5 C69 C74 32.1(3) . . . . ?
C81 P5 C69 C74 -84.6(3) . . . . ?
C74 C69 C70 C71 0.9(5) . . . . ?
P5 C69 C70 C71 -175.7(2) . . . . ?
C69 C70 C71 C72 -0.6(5) . . . . ?
C70 C71 C72 C73 -0.4(6) . . . . ?
C71 C72 C73 C74 0.9(7) . . . . ?
C72 C73 C74 C69 -0.6(7) . . . . ?
C70 C69 C74 C73 -0.3(6) . . . . ?
P5 C69 C74 C73 176.2(3) . . . . ?
N1 P5 C75 C80 97.6(3) . . . . ?
C69 P5 C75 C80 -139.6(2) . . . . ?
C81 P5 C75 C80 -24.0(3) . . . . ?
N1 P5 C75 C76 -73.9(3) . . . . ?
C69 P5 C75 C76 48.9(3) . . . . ?
C81 P5 C75 C76 164.6(2) . . . . ?
C80 C75 C76 C77 -0.4(5) . . . . ?
P5 C75 C76 C77 171.1(2) . . . . ?
C75 C76 C77 C78 -0.1(5) . . . . ?
C76 C77 C78 C79 0.3(5) . . . . ?
C77 C78 C79 C80 0.0(5) . . . . ?
C78 C79 C80 C75 -0.5(5) . . . . ?
C76 C75 C80 C79 0.7(4) . . . . ?
P5 C75 C80 C79 -170.7(2) . . . . ?
N1 P5 C81 C86 -174.4(2) . . . . ?
C69 P5 C81 C86 67.3(3) . . . . ?
C75 P5 C81 C86 -48.8(3) . . . . ?
N1 P5 C81 C82 5.8(3) . . . . ?
C69 P5 C81 C82 -112.5(3) . . . . ?
C75 P5 C81 C82 131.4(2) . . . . ?
C86 C81 C82 C83 1.1(5) . . . . ?
P5 C81 C82 C83 -179.1(2) . . . . ?
C81 C82 C83 C84 0.7(5) . . . . ?
C82 C83 C84 C85 -1.5(5) . . . . ?
C83 C84 C85 C86 0.5(6) . . . . ?
C84 C85 C86 C81 1.2(5) . . . . ?
C82 C81 C86 C85 -2.0(5) . . . . ?
P5 C81 C86 C85 178.2(3) . . . . ?
C87 C88 C89 C90 -178.6(16) . . . . ?
C88 C89 C90 C91 177.0(16) . . . . ?
C95 O5 C92 C93 0.2(13) . . . . ?
O5 C92 C93 C94 -25.9(17) . . . . ?
C92 C93 C94 C95 38.4(18) . . . . ?
C92 O5 C95 C94 22.0(13) . . . . ?
C93 C94 C95 O5 -38.7(16) . . . . ?
C96 C97 O6 C98 41(2) . . . . ?
C97 O6 C98 C99 157.0(17) . . . . ?

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.071

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT910_17164z              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: ... These were lost behind the beamstop.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_16175z
_database_code_depnum_ccdc_archive 'CCDC 1824312'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            16175z
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H53 B Cr O6 P3 W, C36 H30 N P2'
_chemical_formula_sum            'C69 H83 B Cr N O6 P5 W'
_chemical_formula_weight         1423.87

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'
B B 0.0013 0.0007 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   12.019(4)
_cell_length_b                   14.605(5)
_cell_length_c                   19.963(7)
_cell_angle_alpha                100.765(4)
_cell_angle_beta                 100.228(4)
_cell_angle_gamma                95.750(4)
_cell_volume                     3355(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.53

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   0.6295
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.044
_shelx_estimated_absorpt_T_min   0.460
_shelx_estimated_absorpt_T_max   0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2012/1 (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester University'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39635
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.433
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15256
_reflns_number_gt                13233
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0389P)²+1.8493P] 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         15256
_refine_ls_number_parameters     784
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_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 0.27877(2) 0.27987(2) 0.76422(2) 0.02118(4) Uani 1 1 d . . . . .
C1 C 0.3525(3) 0.2973(2) 0.86225(18) 0.0290(7) Uani 1 1 d . . . . .
O1 O 0.3919(2) 0.29669(19) 0.92046(13) 0.0423(6) Uani 1 1 d . . . . .
C2 C 0.3350(3) 0.1575(2) 0.75396(17) 0.0306(7) Uani 1 1 d . . . . .
O2 O 0.3704(2) 0.08580(18) 0.75185(15) 0.0484(7) Uani 1 1 d . . . . .
C3 C 0.1414(3) 0.2260(2) 0.79106(18) 0.0293(7) Uani 1 1 d . . . . .
O3 O 0.0610(2) 0.19442(18) 0.80900(15) 0.0431(6) Uani 1 1 d . . . . .
B1 B 0.2655(3) 0.4354(2) 0.63111(18) 0.0216(7) Uani 1 1 d . . . . .
C4 C 0.3950(3) 0.4041(2) 0.64250(15) 0.0229(6) Uani 1 1 d . . . . .
H4A H 0.4500 0.4596 0.6432 0.028 Uiso 1 1 calc R U . . .
H4B H 0.3987 0.3558 0.6012 0.028 Uiso 1 1 calc R U . . .
P1 P 0.44458(7) 0.35747(6) 0.72078(4) 0.02196(16) Uani 1 1 d . . . . .
C5 C 0.5342(3) 0.4649(2) 0.77942(16) 0.0284(7) Uani 1 1 d D . . . .
H5A H 0.4838 0.5154 0.7788 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6401(3) 0.5036(3) 0.7549(2) 0.0420(9) Uani 1 1 d D . . . .
H6A H 0.6715 0.5660 0.7836 0.063 Uiso 1 1 calc R U . . .
H6B H 0.6187 0.5085 0.7061 0.063 Uiso 1 1 calc R U . . .
H6C H 0.6978 0.4609 0.7592 0.063 Uiso 1 1 calc R U . . .
C7 C 0.5669(3) 0.4598(3) 0.85625(18) 0.0407(9) Uani 1 1 d D . . . .
H7A H 0.6005 0.5224 0.8838 0.061 Uiso 1 1 calc R U . . .
H7B H 0.6225 0.4157 0.8616 0.061 Uiso 1 1 calc R U . . .
H7C H 0.4985 0.4382 0.8725 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5446(3) 0.2721(2) 0.69655(17) 0.0299(7) Uani 1 1 d D . . . .
H8A H 0.4943 0.2115 0.6738 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6164(3) 0.2917(3) 0.6437(2) 0.0452(10) Uani 1 1 d D . . . .
H9A H 0.6558 0.2376 0.6307 0.068 Uiso 1 1 calc R U . . .
H9B H 0.6728 0.3477 0.6643 0.068 Uiso 1 1 calc R U . . .
H9C H 0.5668 0.3026 0.6022 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6191(3) 0.2512(3) 0.7606(2) 0.0433(9) Uani 1 1 d D . . . .
H10A H 0.6532 0.1941 0.7471 0.065 Uiso 1 1 calc R U . . .
H10B H 0.5723 0.2420 0.7950 0.065 Uiso 1 1 calc R U . . .
H10C H 0.6798 0.3042 0.7810 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1587(3) 0.3464(2) 0.60227(16) 0.0244(6) Uani 1 1 d . . . . .
H11A H 0.1452 0.3303 0.5508 0.029 Uiso 1 1 calc R U . . .
H11B H 0.0884 0.3678 0.6154 0.029 Uiso 1 1 calc R U . . .
P2 P 0.18312(7) 0.24077(6) 0.63533(4) 0.02619(18) Uani 1 1 d . . . . .
C12 C 0.2678(3) 0.1793(2) 0.57483(17) 0.0348(8) Uani 1 1 d D . . . .
H12A H 0.3495 0.2044 0.5961 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2496(4) 0.1985(3) 0.50160(19) 0.0492(10) Uani 1 1 d D . . . .
H13A H 0.3000 0.1648 0.4753 0.074 Uiso 1 1 calc R U . . .
H13B H 0.2672 0.2662 0.5041 0.074 Uiso 1 1 calc R U . . .
H13C H 0.1699 0.1770 0.4782 0.074 Uiso 1 1 calc R U . . .
C14 C 0.2586(4) 0.0732(3) 0.5703(2) 0.0570(12) Uani 1 1 d D . . . .
H14A H 0.3211 0.0488 0.5501 0.086 Uiso 1 1 calc R U . . .
H14B H 0.1853 0.0425 0.5408 0.086 Uiso 1 1 calc R U . . .
H14C H 0.2634 0.0601 0.6171 0.086 Uiso 1 1 calc R U . . .
C15 C 0.0396(3) 0.1680(3) 0.6130(2) 0.0452(9) Uani 0.697(9) 1 d D U P A 1
H15A H -0.0078 0.2051 0.6413 0.054 Uiso 0.697(9) 1 calc R U P A 1
C16 C -0.0234(5) 0.1547(4) 0.5394(3) 0.0497(18) Uani 0.697(9) 1 d D U P A 1
H16A H -0.1035 0.1299 0.5361 0.075 Uiso 0.697(9) 1 calc R U P A 1
H16B H 0.0112 0.1102 0.5090 0.075 Uiso 0.697(9) 1 calc R U P A 1
H16C H -0.0192 0.2153 0.5250 0.075 Uiso 0.697(9) 1 calc R U P A 1
C17 C 0.039(2) 0.0736(13) 0.6383(14) 0.067(3) Uani 0.697(9) 1 d D U P A 1
H17A H -0.0394 0.0438 0.6325 0.100 Uiso 0.697(9) 1 calc R U P A 1
H17B H 0.0766 0.0858 0.6876 0.100 Uiso 0.697(9) 1 calc R U P A 1
H17C H 0.0811 0.0316 0.6108 0.100 Uiso 0.697(9) 1 calc R U P A 1
C15' C 0.0396(3) 0.1680(3) 0.6130(2) 0.0452(9) Uani 0.303(9) 1 d D U P A 2
H15B H 0.0243 0.1428 0.5616 0.054 Uiso 0.303(9) 1 calc R U P A 2
C16' C -0.0639(10) 0.2139(8) 0.6278(10) 0.067(5) Uani 0.303(9) 1 d D U P A 2
H16D H -0.1332 0.1685 0.6088 0.101 Uiso 0.303(9) 1 calc R U P A 2
H16E H -0.0686 0.2685 0.6059 0.101 Uiso 0.303(9) 1 calc R U P A 2
H16F H -0.0566 0.2344 0.6782 0.101 Uiso 0.303(9) 1 calc R U P A 2
C17' C 0.042(5) 0.081(3) 0.647(4) 0.067(3) Uani 0.303(9) 1 d D U P A 2
H17D H -0.0050 0.0869 0.6825 0.100 Uiso 0.303(9) 1 calc R U P A 2
H17E H 0.1212 0.0778 0.6691 0.100 Uiso 0.303(9) 1 calc R U P A 2
H17F H 0.0128 0.0239 0.6115 0.100 Uiso 0.303(9) 1 calc R U P A 2
C18 C 0.2453(3) 0.5020(2) 0.70331(15) 0.0210(6) Uani 1 1 d . . . . .
H18A H 0.1834 0.5394 0.6906 0.025 Uiso 1 1 calc R U . . .
H18B H 0.3157 0.5469 0.7240 0.025 Uiso 1 1 calc R U . . .
P3 P 0.20864(7) 0.44049(5) 0.77027(4) 0.02035(16) Uani 1 1 d . . . . .
C19 C 0.0491(3) 0.4294(2) 0.75787(18) 0.0303(7) Uani 1 1 d D . . . .
H19A H 0.0200 0.3676 0.7251 0.036 Uiso 1 1 calc R U . . .
C20 C -0.0109(3) 0.5026(3) 0.7242(2) 0.0393(9) Uani 1 1 d D . . . .
H20A H -0.0934 0.4891 0.7208 0.059 Uiso 1 1 calc R U . . .
H20B H 0.0054 0.4998 0.6775 0.059 Uiso 1 1 calc R U . . .
H20C H 0.0173 0.5656 0.7528 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0083(3) 0.4208(3) 0.8252(2) 0.0395(9) Uani 1 1 d D . . . .
H21A H -0.0731 0.3959 0.8142 0.059 Uiso 1 1 calc R U . . .
H21B H 0.0202 0.4830 0.8562 0.059 Uiso 1 1 calc R U . . .
H21C H 0.0518 0.3782 0.8483 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2688(3) 0.5337(2) 0.85024(16) 0.0258(7) Uani 1 1 d D . . . .
H22A H 0.3517 0.5471 0.8492 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2244(3) 0.6286(2) 0.85101(18) 0.0323(8) Uani 1 1 d D . . . .
H23A H 0.2717 0.6762 0.8894 0.049 Uiso 1 1 calc R U . . .
H23B H 0.1452 0.6227 0.8573 0.049 Uiso 1 1 calc R U . . .
H23C H 0.2279 0.6476 0.8068 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2672(4) 0.5040(3) 0.92003(17) 0.0389(9) Uani 1 1 d D . . . .
H24A H 0.3276 0.5440 0.9562 0.058 Uiso 1 1 calc R U . . .
H24B H 0.2802 0.4381 0.9157 0.058 Uiso 1 1 calc R U . . .
H24C H 0.1929 0.5109 0.9327 0.058 Uiso 1 1 calc R U . . .
Cr1 Cr 0.31216(5) 0.64585(4) 0.55866(3) 0.03153(13) Uani 1 1 d . . . . .
C25 C 0.4644(4) 0.6652(4) 0.5898(4) 0.089(2) Uani 1 1 d . . . . .
O4 O 0.5605(3) 0.6753(4) 0.6122(4) 0.186(3) Uani 1 1 d . . . . .
C26 C 0.3057(4) 0.7087(3) 0.6454(2) 0.0484(10) Uani 1 1 d . . . . .
O5 O 0.3037(3) 0.7502(3) 0.70120(17) 0.0777(11) Uani 1 1 d . . . . .
C27 C 0.3219(5) 0.7618(3) 0.5354(2) 0.0651(14) Uani 1 1 d . . . . .
O6 O 0.3302(5) 0.8339(2) 0.5207(2) 0.1100(17) Uani 1 1 d . . . . .
C28 C 0.2526(3) 0.4951(2) 0.56809(16) 0.0226(6) Uani 1 1 d . . . . .
C29 C 0.1579(3) 0.5452(2) 0.55529(17) 0.0278(7) Uani 1 1 d . . . . .
H29A H 0.1135 0.5596 0.5930 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1355(3) 0.5890(2) 0.49830(17) 0.0307(7) Uani 1 1 d . . . . .
H30A H 0.0751 0.6313 0.4957 0.037 Uiso 1 1 calc R U . . .
C31 C 0.2119(3) 0.5864(2) 0.45203(17) 0.0326(8) Uani 1 1 d . . . . .
H31A H 0.2049 0.6265 0.4164 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3060(3) 0.5388(2) 0.46256(17) 0.0304(7) Uani 1 1 d . . . . .
H32A H 0.3664 0.5450 0.4345 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3253(3) 0.4948(2) 0.52029(16) 0.0262(7) Uani 1 1 d . . . . .
H33A H 0.4011 0.4729 0.5324 0.031 Uiso 1 1 calc R U . . .
N1 N 0.8718(2) 0.94698(18) 0.83720(14) 0.0265(6) Uani 1 1 d . . . . .
P4 P 0.74229(7) 0.96391(6) 0.82554(4) 0.02313(17) Uani 1 1 d . . . . .
P5 P 0.94595(7) 0.86389(5) 0.83745(4) 0.02086(16) Uani 1 1 d . . . . .
C34 C 0.6868(3) 0.9712(2) 0.73739(17) 0.0319(8) Uani 1 1 d . . . . .
C35 C 0.7612(4) 0.9878(3) 0.6944(2) 0.0457(10) Uani 1 1 d . . . . .
H35A H 0.8407 0.9875 0.7092 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7183(5) 1.0051(3) 0.6291(2) 0.0632(13) Uani 1 1 d . . . . .
H36A H 0.7692 1.0173 0.5994 0.076 Uiso 1 1 calc R U . . .
C37 C 0.6051(5) 1.0049(4) 0.6074(2) 0.0686(15) Uani 1 1 d . . . . .
H37A H 0.5777 1.0183 0.5632 0.082 Uiso 1 1 calc R U . . .
C38 C 0.5289(4) 0.9854(4) 0.6487(2) 0.0676(15) Uani 1 1 d . . . . .
H38A H 0.4492 0.9828 0.6324 0.081 Uiso 1 1 calc R U . . .
C39 C 0.5704(3) 0.9697(3) 0.7141(2) 0.0483(10) Uani 1 1 d . . . . .
H39A H 0.5188 0.9578 0.7435 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6488(3) 0.8782(2) 0.85036(18) 0.0300(7) Uani 1 1 d . . . . .
C41 C 0.6526(3) 0.8836(3) 0.9211(2) 0.0387(9) Uani 1 1 d . . . . .
H41A H 0.6951 0.9366 0.9540 0.046 Uiso 1 1 calc R U . . .
C42 C 0.5945(3) 0.8118(3) 0.9440(2) 0.0508(11) Uani 1 1 d . . . . .
H42A H 0.5985 0.8149 0.9923 0.061 Uiso 1 1 calc R U . . .
C43 C 0.5309(3) 0.7361(3) 0.8957(3) 0.0594(13) Uani 1 1 d . . . . .
H43A H 0.4915 0.6869 0.9111 0.071 Uiso 1 1 calc R U . . .
C44 C 0.5239(4) 0.7311(3) 0.8253(3) 0.0588(13) Uani 1 1 d . . . . .
H44A H 0.4782 0.6795 0.7925 0.071 Uiso 1 1 calc R U . . .
C45 C 0.5842(3) 0.8020(3) 0.8026(2) 0.0412(9) Uani 1 1 d . . . . .
H45A H 0.5809 0.7981 0.7542 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7351(3) 1.0770(2) 0.87730(16) 0.0256(7) Uani 1 1 d . . . . .
C47 C 0.8333(3) 1.1422(3) 0.9008(2) 0.0411(9) Uani 1 1 d . . . . .
H47A H 0.9048 1.1250 0.8929 0.049 Uiso 1 1 calc R U . . .
C48 C 0.8269(4) 1.2321(3) 0.9357(2) 0.0594(13) Uani 1 1 d . . . . .
H48A H 0.8941 1.2766 0.9517 0.071 Uiso 1 1 calc R U . . .
C49 C 0.7242(5) 1.2572(3) 0.9473(2) 0.0550(13) Uani 1 1 d . . . . .
H49A H 0.7203 1.3191 0.9712 0.066 Uiso 1 1 calc R U . . .
C50 C 0.6269(4) 1.1933(3) 0.9245(2) 0.0511(12) Uani 1 1 d . . . . .
H50A H 0.5558 1.2108 0.9331 0.061 Uiso 1 1 calc R U . . .
C51 C 0.6320(3) 1.1028(3) 0.88882(19) 0.0377(8) Uani 1 1 d . . . . .
H51A H 0.5644 1.0589 0.8724 0.045 Uiso 1 1 calc R U . . .
C52 C 0.9123(3) 0.7885(2) 0.89479(17) 0.0244(7) Uani 1 1 d . . . . .
C53 C 0.9060(3) 0.8309(3) 0.96223(17) 0.0330(8) Uani 1 1 d . . . . .
H53A H 0.9211 0.8975 0.9767 0.040 Uiso 1 1 calc R U . . .
C54 C 0.8777(3) 0.7769(3) 1.0083(2) 0.0423(9) Uani 1 1 d . . . . .
H54A H 0.8734 0.8063 1.0543 0.051 Uiso 1 1 calc R U . . .
C55 C 0.8559(3) 0.6802(3) 0.9873(2) 0.0446(10) Uani 1 1 d . . . . .
H55A H 0.8352 0.6432 1.0188 0.054 Uiso 1 1 calc R U . . .
C56 C 0.8638(3) 0.6373(3) 0.9220(2) 0.0435(9) Uani 1 1 d . . . . .
H56A H 0.8503 0.5706 0.9084 0.052 Uiso 1 1 calc R U . . .
C57 C 0.8916(3) 0.6911(2) 0.87481(19) 0.0346(8) Uani 1 1 d . . . . .
H57A H 0.8964 0.6611 0.8291 0.042 Uiso 1 1 calc R U . . .
C58 C 0.9369(3) 0.7919(2) 0.75273(16) 0.0263(7) Uani 1 1 d . . . . .
C59 C 0.8331(3) 0.7388(3) 0.71718(19) 0.0383(8) Uani 1 1 d . . . . .
H59A H 0.7682 0.7400 0.7383 0.046 Uiso 1 1 calc R U . . .
C60 C 0.8240(4) 0.6842(3) 0.6511(2) 0.0457(10) Uani 1 1 d . . . . .
H60A H 0.7532 0.6478 0.6275 0.055 Uiso 1 1 calc R U . . .
C61 C 0.9162(4) 0.6824(3) 0.6200(2) 0.0465(10) Uani 1 1 d . . . . .
H61A H 0.9096 0.6445 0.5750 0.056 Uiso 1 1 calc R U . . .
C62 C 1.0178(4) 0.7350(3) 0.6534(2) 0.0490(10) Uani 1 1 d . . . . .
H62A H 1.0813 0.7346 0.6311 0.059 Uiso 1 1 calc R U . . .
C63 C 1.0293(3) 0.7893(3) 0.72016(19) 0.0392(9) Uani 1 1 d . . . . .
H63A H 1.1009 0.8248 0.7434 0.047 Uiso 1 1 calc R U . . .
C64 C 1.0923(3) 0.9147(2) 0.86826(16) 0.0225(6) Uani 1 1 d . . . . .
C65 C 1.1705(3) 0.8635(2) 0.89991(18) 0.0302(7) Uani 1 1 d . . . . .
H65A H 1.1455 0.8040 0.9090 0.036 Uiso 1 1 calc R U . . .
C66 C 1.2851(3) 0.9004(3) 0.9179(2) 0.0373(8) Uani 1 1 d . . . . .
H66A H 1.3392 0.8660 0.9391 0.045 Uiso 1 1 calc R U . . .
C67 C 1.3207(3) 0.9868(3) 0.9051(2) 0.0399(9) Uani 1 1 d . . . . .
H67A H 1.3996 1.0111 0.9167 0.048 Uiso 1 1 calc R U . . .
C68 C 1.2435(3) 1.0386(3) 0.87558(19) 0.0364(8) Uani 1 1 d . . . . .
H68A H 1.2687 1.0991 0.8683 0.044 Uiso 1 1 calc R U . . .
C69 C 1.1292(3) 1.0023(2) 0.85656(18) 0.0303(7) Uani 1 1 d . . . . .
H69A H 1.0758 1.0374 0.8354 0.036 Uiso 1 1 calc R 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 1.958(4) . ?
W1 C3 1.961(3) . ?
W1 C2 1.962(3) . ?
W1 P1 2.5566(10) . ?
W1 P2 2.5568(12) . ?
W1 P3 2.5602(11) . ?
C1 O1 1.176(4) . ?
C2 O2 1.165(4) . ?
C3 O3 1.170(4) . ?
B1 C18 1.653(4) . ?
B1 C28 1.654(4) . ?
B1 C4 1.655(4) . ?
B1 C11 1.671(5) . ?
C4 P1 1.846(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
P1 C8 1.874(3) . ?
P1 C5 1.876(3) . ?
C5 C7 1.532(4) . ?
C5 C6 1.537(4) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.525(4) . ?
C8 C9 1.526(4) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 P2 1.818(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
P2 C15' 1.867(4) . ?
P2 C15 1.867(4) . ?
P2 C12 1.875(4) . ?
C12 C13 1.522(5) . ?
C12 C14 1.528(5) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.496(6) . ?
C15 C17 1.555(9) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15' C16' 1.519(10) . ?
C15' C17' 1.548(13) . ?
C15' H15B 1.0000 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 P3 1.835(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
P3 C22 1.872(3) . ?
P3 C19 1.876(3) . ?
C19 C21 1.531(4) . ?
C19 C20 1.538(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.533(4) . ?
C22 C24 1.537(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cr1 C25 1.800(5) . ?
Cr1 C26 1.821(4) . ?
Cr1 C27 1.836(5) . ?
Cr1 C31 2.219(3) . ?
Cr1 C32 2.222(3) . ?
Cr1 C33 2.228(3) . ?
Cr1 C29 2.230(3) . ?
Cr1 C30 2.239(3) . ?
Cr1 C28 2.299(3) . ?
C25 O4 1.147(6) . ?
C26 O5 1.169(5) . ?
C27 O6 1.145(5) . ?
C28 C33 1.404(4) . ?
C28 C29 1.425(4) . ?
C29 C30 1.405(4) . ?
C29 H29A 1.0000 . ?
C30 C31 1.412(5) . ?
C30 H30A 1.0000 . ?
C31 C32 1.391(5) . ?
C31 H31A 1.0000 . ?
C32 C33 1.417(4) . ?
C32 H32A 1.0000 . ?
C33 H33A 1.0000 . ?
N1 P5 1.576(3) . ?
N1 P4 1.584(3) . ?
P4 C34 1.794(3) . ?
P4 C40 1.795(3) . ?
P4 C46 1.795(3) . ?
P5 C64 1.790(3) . ?
P5 C58 1.796(3) . ?
P5 C52 1.798(3) . ?
C34 C35 1.378(5) . ?
C34 C39 1.391(5) . ?
C35 C36 1.394(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.351(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.379(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.382(6) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.385(5) . ?
C40 C41 1.392(5) . ?
C41 C42 1.393(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.381(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.396(6) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C51 1.376(5) . ?
C46 C47 1.390(5) . ?
C47 C48 1.384(5) . ?
C47 H47A 0.9500 . ?
C48 C49 1.369(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.371(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.393(5) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.387(5) . ?
C52 C53 1.392(5) . ?
C53 C54 1.383(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.381(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.362(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.398(5) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C63 1.383(5) . ?
C58 C59 1.397(5) . ?
C59 C60 1.387(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.363(6) . ?
C60 H60A 0.9500 . ?
C61 C62 1.363(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.393(5) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C69 1.387(4) . ?
C64 C65 1.396(4) . ?
C65 C66 1.386(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.376(5) . ?
C66 H66A 0.9500 . ?
C67 C68 1.376(5) . ?
C67 H67A 0.9500 . ?
C68 C69 1.381(5) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?

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 86.30(14) . . ?
C1 W1 C2 84.84(13) . . ?
C3 W1 C2 90.56(14) . . ?
C1 W1 P1 98.30(10) . . ?
C3 W1 P1 174.22(9) . . ?
C2 W1 P1 93.32(10) . . ?
C1 W1 P2 174.69(9) . . ?
C3 W1 P2 92.08(10) . . ?
C2 W1 P2 90.12(10) . . ?
P1 W1 P2 83.65(3) . . ?
C1 W1 P3 97.91(9) . . ?
C3 W1 P3 91.93(10) . . ?
C2 W1 P3 176.40(9) . . ?
P1 W1 P3 84.01(3) . . ?
P2 W1 P3 87.19(3) . . ?
O1 C1 W1 172.0(3) . . ?
O2 C2 W1 176.2(3) . . ?
O3 C3 W1 178.1(3) . . ?
C18 B1 C28 109.5(2) . . ?
C18 B1 C4 110.7(2) . . ?
C28 B1 C4 108.3(2) . . ?
C18 B1 C11 109.7(2) . . ?
C28 B1 C11 103.2(2) . . ?
C4 B1 C11 115.1(3) . . ?
B1 C4 P1 118.0(2) . . ?
B1 C4 H4A 107.8 . . ?
P1 C4 H4A 107.8 . . ?
B1 C4 H4B 107.8 . . ?
P1 C4 H4B 107.8 . . ?
H4A C4 H4B 107.1 . . ?
C4 P1 C8 106.54(14) . . ?
C4 P1 C5 100.82(15) . . ?
C8 P1 C5 106.96(16) . . ?
C4 P1 W1 112.07(10) . . ?
C8 P1 W1 111.69(11) . . ?
C5 P1 W1 117.73(10) . . ?
C7 C5 C6 109.5(3) . . ?
C7 C5 P1 115.6(2) . . ?
C6 C5 P1 116.2(2) . . ?
C7 C5 H5A 104.7 . . ?
C6 C5 H5A 104.7 . . ?
P1 C5 H5A 104.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 110.6(3) . . ?
C10 C8 P1 111.8(2) . . ?
C9 C8 P1 118.0(2) . . ?
C10 C8 H8A 105.1 . . ?
C9 C8 H8A 105.1 . . ?
P1 C8 H8A 105.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B1 C11 P2 114.5(2) . . ?
B1 C11 H11A 108.6 . . ?
P2 C11 H11A 108.6 . . ?
B1 C11 H11B 108.6 . . ?
P2 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 P2 C15' 104.18(16) . . ?
C11 P2 C15 104.18(16) . . ?
C11 P2 C12 103.16(15) . . ?
C15' P2 C12 105.14(18) . . ?
C15 P2 C12 105.14(18) . . ?
C11 P2 W1 111.69(11) . . ?
C15' P2 W1 115.81(13) . . ?
C15 P2 W1 115.81(13) . . ?
C12 P2 W1 115.49(12) . . ?
C13 C12 C14 109.1(3) . . ?
C13 C12 P2 116.6(3) . . ?
C14 C12 P2 113.9(3) . . ?
C13 C12 H12A 105.4 . . ?
C14 C12 H12A 105.4 . . ?
P2 C12 H12A 105.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 112.0(12) . . ?
C16 C15 P2 116.3(3) . . ?
C17 C15 P2 113.2(10) . . ?
C16 C15 H15A 104.7 . . ?
C17 C15 H15A 104.7 . . ?
P2 C15 H15A 104.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16' C15' C17' 107.8(18) . . ?
C16' C15' P2 119.3(6) . . ?
C17' C15' P2 110(2) . . ?
C16' C15' H15B 106.1 . . ?
C17' C15' H15B 106.1 . . ?
P2 C15' H15B 106.1 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
B1 C18 P3 116.4(2) . . ?
B1 C18 H18A 108.2 . . ?
P3 C18 H18A 108.2 . . ?
B1 C18 H18B 108.2 . . ?
P3 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
C18 P3 C22 100.05(14) . . ?
C18 P3 C19 105.40(14) . . ?
C22 P3 C19 107.28(15) . . ?
C18 P3 W1 113.91(10) . . ?
C22 P3 W1 117.51(10) . . ?
C19 P3 W1 111.48(11) . . ?
C21 C19 C20 110.1(3) . . ?
C21 C19 P3 111.8(2) . . ?
C20 C19 P3 117.6(2) . . ?
C21 C19 H19A 105.4 . . ?
C20 C19 H19A 105.4 . . ?
P3 C19 H19A 105.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 110.3(3) . . ?
C23 C22 P3 115.4(2) . . ?
C24 C22 P3 115.9(2) . . ?
C23 C22 H22A 104.6 . . ?
C24 C22 H22A 104.6 . . ?
P3 C22 H22A 104.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 Cr1 C26 85.2(2) . . ?
C25 Cr1 C27 89.0(3) . . ?
C26 Cr1 C27 86.0(2) . . ?
C25 Cr1 C31 129.5(2) . . ?
C26 Cr1 C31 144.68(17) . . ?
C27 Cr1 C31 88.09(17) . . ?
C25 Cr1 C32 98.2(2) . . ?
C26 Cr1 C32 166.02(16) . . ?
C27 Cr1 C32 107.55(17) . . ?
C31 Cr1 C32 36.52(12) . . ?
C25 Cr1 C33 88.32(19) . . ?
C26 Cr1 C33 130.05(16) . . ?
C27 Cr1 C33 143.41(18) . . ?
C31 Cr1 C33 66.19(12) . . ?
C32 Cr1 C33 37.13(11) . . ?
C25 Cr1 C29 141.2(2) . . ?
C26 Cr1 C29 91.49(16) . . ?
C27 Cr1 C29 129.4(2) . . ?
C31 Cr1 C29 66.11(12) . . ?
C32 Cr1 C29 77.36(12) . . ?
C33 Cr1 C29 64.67(12) . . ?
C25 Cr1 C30 163.8(2) . . ?
C26 Cr1 C30 109.82(16) . . ?
C27 Cr1 C30 97.90(19) . . ?
C31 Cr1 C30 36.91(12) . . ?
C32 Cr1 C30 65.80(13) . . ?
C33 Cr1 C30 77.36(12) . . ?
C29 Cr1 C30 36.63(11) . . ?
C25 Cr1 C28 105.8(2) . . ?
C26 Cr1 C28 99.46(16) . . ?
C27 Cr1 C28 164.49(18) . . ?
C31 Cr1 C28 79.04(12) . . ?
C32 Cr1 C28 66.56(11) . . ?
C33 Cr1 C28 36.09(11) . . ?
C29 Cr1 C28 36.64(11) . . ?
C30 Cr1 C28 66.59(11) . . ?
O4 C25 Cr1 176.6(8) . . ?
O5 C26 Cr1 178.6(4) . . ?
O6 C27 Cr1 178.6(6) . . ?
C33 C28 C29 114.9(3) . . ?
C33 C28 B1 124.3(3) . . ?
C29 C28 B1 120.6(3) . . ?
C33 C28 Cr1 69.20(18) . . ?
C29 C28 Cr1 69.08(18) . . ?
B1 C28 Cr1 135.7(2) . . ?
C30 C29 C28 123.4(3) . . ?
C30 C29 Cr1 72.02(19) . . ?
C28 C29 Cr1 74.28(18) . . ?
C30 C29 H29A 117.8 . . ?
C28 C29 H29A 117.8 . . ?
Cr1 C29 H29A 117.8 . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 Cr1 71.35(19) . . ?
C31 C30 Cr1 70.78(19) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
Cr1 C30 H30A 120.0 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 Cr1 71.83(19) . . ?
C30 C31 Cr1 72.31(19) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
Cr1 C31 H31A 119.9 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 Cr1 71.6(2) . . ?
C33 C32 Cr1 71.66(19) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
Cr1 C32 H32A 119.7 . . ?
C28 C33 C32 123.2(3) . . ?
C28 C33 Cr1 74.71(18) . . ?
C32 C33 Cr1 71.21(19) . . ?
C28 C33 H33A 117.9 . . ?
C32 C33 H33A 117.9 . . ?
Cr1 C33 H33A 117.9 . . ?
P5 N1 P4 140.07(18) . . ?
N1 P4 C34 112.31(16) . . ?
N1 P4 C40 114.30(14) . . ?
C34 P4 C40 108.84(17) . . ?
N1 P4 C46 107.76(15) . . ?
C34 P4 C46 105.42(15) . . ?
C40 P4 C46 107.72(16) . . ?
N1 P5 C64 107.68(14) . . ?
N1 P5 C58 113.69(15) . . ?
C64 P5 C58 106.67(14) . . ?
N1 P5 C52 113.09(14) . . ?
C64 P5 C52 107.08(14) . . ?
C58 P5 C52 108.24(15) . . ?
C35 C34 C39 119.5(3) . . ?
C35 C34 P4 119.5(3) . . ?
C39 C34 P4 120.7(3) . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37A 119.5 . . ?
C38 C37 H37A 119.5 . . ?
C37 C38 C39 118.9(4) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
C38 C39 C34 120.6(4) . . ?
C38 C39 H39A 119.7 . . ?
C34 C39 H39A 119.7 . . ?
C45 C40 C41 119.5(3) . . ?
C45 C40 P4 122.3(3) . . ?
C41 C40 P4 117.8(3) . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C43 C42 C41 119.3(4) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
C40 C45 C44 120.1(4) . . ?
C40 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C51 C46 C47 119.4(3) . . ?
C51 C46 P4 120.7(3) . . ?
C47 C46 P4 119.6(3) . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C49 C48 C47 120.2(4) . . ?
C49 C48 H48A 119.9 . . ?
C47 C48 H48A 119.9 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H49A 119.9 . . ?
C50 C49 H49A 119.9 . . ?
C49 C50 C51 120.0(4) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C46 C51 C50 120.0(4) . . ?
C46 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C57 C52 C53 119.1(3) . . ?
C57 C52 P5 123.3(3) . . ?
C53 C52 P5 117.7(2) . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53A 119.8 . . ?
C52 C53 H53A 119.8 . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 120.2(4) . . ?
C55 C56 H56A 119.9 . . ?
C57 C56 H56A 119.9 . . ?
C52 C57 C56 119.9(3) . . ?
C52 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C63 C58 C59 118.4(3) . . ?
C63 C58 P5 122.0(3) . . ?
C59 C58 P5 119.6(3) . . ?
C60 C59 C58 120.4(4) . . ?
C60 C59 H59A 119.8 . . ?
C58 C59 H59A 119.8 . . ?
C61 C60 C59 120.3(4) . . ?
C61 C60 H60A 119.8 . . ?
C59 C60 H60A 119.8 . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61A 119.9 . . ?
C62 C61 H61A 119.9 . . ?
C61 C62 C63 120.5(4) . . ?
C61 C62 H62A 119.8 . . ?
C63 C62 H62A 119.8 . . ?
C58 C63 C62 120.3(4) . . ?
C58 C63 H63A 119.9 . . ?
C62 C63 H63A 119.9 . . ?
C69 C64 C65 120.1(3) . . ?
C69 C64 P5 119.9(2) . . ?
C65 C64 P5 119.9(2) . . ?
C66 C65 C64 119.1(3) . . ?
C66 C65 H65A 120.4 . . ?
C64 C65 H65A 120.4 . . ?
C67 C66 C65 120.2(3) . . ?
C67 C66 H66A 119.9 . . ?
C65 C66 H66A 119.9 . . ?
C68 C67 C66 120.8(3) . . ?
C68 C67 H67A 119.6 . . ?
C66 C67 H67A 119.6 . . ?
C67 C68 C69 119.7(3) . . ?
C67 C68 H68A 120.1 . . ?
C69 C68 H68A 120.1 . . ?
C68 C69 C64 120.0(3) . . ?
C68 C69 H69A 120.0 . . ?
C64 C69 H69A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 B1 C4 P1 47.9(3) . . . . ?
C28 B1 C4 P1 167.9(2) . . . . ?
C11 B1 C4 P1 -77.2(3) . . . . ?
B1 C4 P1 C8 149.5(2) . . . . ?
B1 C4 P1 C5 -99.0(2) . . . . ?
B1 C4 P1 W1 27.0(3) . . . . ?
C4 P1 C5 C7 165.8(3) . . . . ?
C8 P1 C5 C7 -83.1(3) . . . . ?
W1 P1 C5 C7 43.6(3) . . . . ?
C4 P1 C5 C6 -63.9(3) . . . . ?
C8 P1 C5 C6 47.3(3) . . . . ?
W1 P1 C5 C6 174.0(2) . . . . ?
C4 P1 C8 C10 162.5(3) . . . . ?
C5 P1 C8 C10 55.3(3) . . . . ?
W1 P1 C8 C10 -74.8(3) . . . . ?
C4 P1 C8 C9 32.5(3) . . . . ?
C5 P1 C8 C9 -74.7(3) . . . . ?
W1 P1 C8 C9 155.2(3) . . . . ?
C18 B1 C11 P2 -90.4(3) . . . . ?
C28 B1 C11 P2 153.0(2) . . . . ?
C4 B1 C11 P2 35.2(3) . . . . ?
B1 C11 P2 C15' 166.3(2) . . . . ?
B1 C11 P2 C15 166.3(2) . . . . ?
B1 C11 P2 C12 -84.1(2) . . . . ?
B1 C11 P2 W1 40.6(2) . . . . ?
C11 P2 C12 C13 -27.3(3) . . . . ?
C15' P2 C12 C13 81.6(3) . . . . ?
C15 P2 C12 C13 81.6(3) . . . . ?
W1 P2 C12 C13 -149.4(3) . . . . ?
C11 P2 C12 C14 -155.8(3) . . . . ?
C15' P2 C12 C14 -46.9(3) . . . . ?
C15 P2 C12 C14 -46.9(3) . . . . ?
W1 P2 C12 C14 82.0(3) . . . . ?
C11 P2 C15 C16 49.6(4) . . . . ?
C12 P2 C15 C16 -58.6(4) . . . . ?
W1 P2 C15 C16 172.7(3) . . . . ?
C11 P2 C15 C17 -178.6(11) . . . . ?
C12 P2 C15 C17 73.2(11) . . . . ?
W1 P2 C15 C17 -55.6(11) . . . . ?
C11 P2 C15' C16' -46.2(8) . . . . ?
C12 P2 C15' C16' -154.3(8) . . . . ?
W1 P2 C15' C16' 76.9(8) . . . . ?
C11 P2 C15' C17' -172(3) . . . . ?
C12 P2 C15' C17' 80(3) . . . . ?
W1 P2 C15' C17' -49(3) . . . . ?
C28 B1 C18 P3 160.3(2) . . . . ?
C4 B1 C18 P3 -80.3(3) . . . . ?
C11 B1 C18 P3 47.8(3) . . . . ?
B1 C18 P3 C22 151.6(2) . . . . ?
B1 C18 P3 C19 -97.2(2) . . . . ?
B1 C18 P3 W1 25.3(2) . . . . ?
C18 P3 C19 C21 -154.8(2) . . . . ?
C22 P3 C19 C21 -48.8(3) . . . . ?
W1 P3 C19 C21 81.2(2) . . . . ?
C18 P3 C19 C20 -25.9(3) . . . . ?
C22 P3 C19 C20 80.1(3) . . . . ?
W1 P3 C19 C20 -150.0(2) . . . . ?
C18 P3 C22 C23 55.9(3) . . . . ?
C19 P3 C22 C23 -53.8(3) . . . . ?
W1 P3 C22 C23 179.71(19) . . . . ?
C18 P3 C22 C24 -173.0(3) . . . . ?
C19 P3 C22 C24 77.2(3) . . . . ?
W1 P3 C22 C24 -49.2(3) . . . . ?
C18 B1 C28 C33 137.5(3) . . . . ?
C4 B1 C28 C33 16.8(4) . . . . ?
C11 B1 C28 C33 -105.8(3) . . . . ?
C18 B1 C28 C29 -48.0(4) . . . . ?
C4 B1 C28 C29 -168.7(3) . . . . ?
C11 B1 C28 C29 68.8(3) . . . . ?
C18 B1 C28 Cr1 42.8(4) . . . . ?
C4 B1 C28 Cr1 -78.0(3) . . . . ?
C11 B1 C28 Cr1 159.5(2) . . . . ?
C33 C28 C29 C30 1.9(5) . . . . ?
B1 C28 C29 C30 -173.1(3) . . . . ?
Cr1 C28 C29 C30 55.3(3) . . . . ?
C33 C28 C29 Cr1 -53.4(2) . . . . ?
B1 C28 C29 Cr1 131.6(3) . . . . ?
C28 C29 C30 C31 -2.1(5) . . . . ?
Cr1 C29 C30 C31 54.2(3) . . . . ?
C28 C29 C30 Cr1 -56.3(3) . . . . ?
C29 C30 C31 C32 1.6(5) . . . . ?
Cr1 C30 C31 C32 56.1(3) . . . . ?
C29 C30 C31 Cr1 -54.5(3) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
Cr1 C31 C32 C33 55.2(3) . . . . ?
C30 C31 C32 Cr1 -56.3(3) . . . . ?
C29 C28 C33 C32 -1.3(5) . . . . ?
B1 C28 C33 C32 173.5(3) . . . . ?
Cr1 C28 C33 C32 -54.7(3) . . . . ?
C29 C28 C33 Cr1 53.3(2) . . . . ?
B1 C28 C33 Cr1 -131.9(3) . . . . ?
C31 C32 C33 C28 1.0(5) . . . . ?
Cr1 C32 C33 C28 56.2(3) . . . . ?
C31 C32 C33 Cr1 -55.2(3) . . . . ?
P5 N1 P4 C34 -94.1(3) . . . . ?
P5 N1 P4 C40 30.6(3) . . . . ?
P5 N1 P4 C46 150.3(3) . . . . ?
P4 N1 P5 C64 -172.3(3) . . . . ?
P4 N1 P5 C58 69.8(3) . . . . ?
P4 N1 P5 C52 -54.2(3) . . . . ?
N1 P4 C34 C35 -17.6(4) . . . . ?
C40 P4 C34 C35 -145.2(3) . . . . ?
C46 P4 C34 C35 99.5(3) . . . . ?
N1 P4 C34 C39 169.0(3) . . . . ?
C40 P4 C34 C39 41.4(3) . . . . ?
C46 P4 C34 C39 -74.0(3) . . . . ?
C39 C34 C35 C36 1.5(6) . . . . ?
P4 C34 C35 C36 -172.0(3) . . . . ?
C34 C35 C36 C37 -0.6(7) . . . . ?
C35 C36 C37 C38 -1.5(8) . . . . ?
C36 C37 C38 C39 2.6(8) . . . . ?
C37 C38 C39 C34 -1.6(7) . . . . ?
C35 C34 C39 C38 -0.4(6) . . . . ?
P4 C34 C39 C38 173.0(4) . . . . ?
N1 P4 C40 C45 -97.5(3) . . . . ?
C34 P4 C40 C45 29.0(3) . . . . ?
C46 P4 C40 C45 142.8(3) . . . . ?
N1 P4 C40 C41 75.0(3) . . . . ?
C34 P4 C40 C41 -158.6(3) . . . . ?
C46 P4 C40 C41 -44.7(3) . . . . ?
C45 C40 C41 C42 1.7(5) . . . . ?
P4 C40 C41 C42 -170.9(3) . . . . ?
C40 C41 C42 C43 -1.4(6) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C42 C43 C44 C45 1.7(7) . . . . ?
C41 C40 C45 C44 -0.3(5) . . . . ?
P4 C40 C45 C44 172.0(3) . . . . ?
C43 C44 C45 C40 -1.4(6) . . . . ?
N1 P4 C46 C51 -166.8(3) . . . . ?
C34 P4 C46 C51 73.1(3) . . . . ?
C40 P4 C46 C51 -43.0(3) . . . . ?
N1 P4 C46 C47 18.9(3) . . . . ?
C34 P4 C46 C47 -101.2(3) . . . . ?
C40 P4 C46 C47 142.7(3) . . . . ?
C51 C46 C47 C48 0.3(6) . . . . ?
P4 C46 C47 C48 174.6(3) . . . . ?
C46 C47 C48 C49 0.1(7) . . . . ?
C47 C48 C49 C50 0.1(7) . . . . ?
C48 C49 C50 C51 -0.7(6) . . . . ?
C47 C46 C51 C50 -0.8(5) . . . . ?
P4 C46 C51 C50 -175.0(3) . . . . ?
C49 C50 C51 C46 1.0(6) . . . . ?
N1 P5 C52 C57 131.0(3) . . . . ?
C64 P5 C52 C57 -110.6(3) . . . . ?
C58 P5 C52 C57 4.1(3) . . . . ?
N1 P5 C52 C53 -48.4(3) . . . . ?
C64 P5 C52 C53 70.0(3) . . . . ?
C58 P5 C52 C53 -175.3(2) . . . . ?
C57 C52 C53 C54 -1.0(5) . . . . ?
P5 C52 C53 C54 178.4(3) . . . . ?
C52 C53 C54 C55 0.1(6) . . . . ?
C53 C54 C55 C56 1.1(6) . . . . ?
C54 C55 C56 C57 -1.5(6) . . . . ?
C53 C52 C57 C56 0.6(5) . . . . ?
P5 C52 C57 C56 -178.7(3) . . . . ?
C55 C56 C57 C52 0.6(6) . . . . ?
N1 P5 C58 C63 112.9(3) . . . . ?
C64 P5 C58 C63 -5.6(3) . . . . ?
C52 P5 C58 C63 -120.5(3) . . . . ?
N1 P5 C58 C59 -65.0(3) . . . . ?
C64 P5 C58 C59 176.5(3) . . . . ?
C52 P5 C58 C59 61.5(3) . . . . ?
C63 C58 C59 C60 0.7(5) . . . . ?
P5 C58 C59 C60 178.7(3) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
C59 C60 C61 C62 -0.6(6) . . . . ?
C60 C61 C62 C63 1.4(6) . . . . ?
C59 C58 C63 C62 0.2(5) . . . . ?
P5 C58 C63 C62 -177.8(3) . . . . ?
C61 C62 C63 C58 -1.2(6) . . . . ?
N1 P5 C64 C69 -29.8(3) . . . . ?
C58 P5 C64 C69 92.6(3) . . . . ?
C52 P5 C64 C69 -151.7(3) . . . . ?
N1 P5 C64 C65 154.5(3) . . . . ?
C58 P5 C64 C65 -83.1(3) . . . . ?
C52 P5 C64 C65 32.6(3) . . . . ?
C69 C64 C65 C66 -1.4(5) . . . . ?
P5 C64 C65 C66 174.4(3) . . . . ?
C64 C65 C66 C67 0.5(5) . . . . ?
C65 C66 C67 C68 1.2(6) . . . . ?
C66 C67 C68 C69 -2.0(6) . . . . ?
C67 C68 C69 C64 1.1(5) . . . . ?
C65 C64 C69 C68 0.6(5) . . . . ?
P5 C64 C69 C68 -175.1(3) . . . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.093

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_16151a
_database_code_depnum_ccdc_archive 'CCDC 1824314'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            16151a
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H53 B Mo O3 P3, C36 H30 N P2'
_chemical_formula_sum            'C66 H83 B Mo N O3 P5'
_chemical_formula_weight         1199.93

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'
B B 0.0013 0.0007 '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'

_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                   13.389(8)
_cell_length_b                   14.789(8)
_cell_length_c                   16.369(9)
_cell_angle_alpha                94.448(7)
_cell_angle_beta                 104.751(7)
_cell_angle_gamma                92.076(7)
_cell_volume                     3120(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2925
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.33

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   0.6717
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.384
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer - Macalester University'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36465
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14016
_reflns_number_gt                10806
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/ (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0316P)²+1.5262P] 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         14016
_refine_ls_number_parameters     724
_refine_ls_number_restraints     716
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.033
_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
Mo1 Mo 0.49759(2) 0.74534(2) 0.20861(2) 0.01959(6) Uani 1 1 d . U . . .
C1 C 0.58830(19) 0.65250(18) 0.18228(17) 0.0339(6) Uani 1 1 d . U . . .
O1 O 0.64787(15) 0.59928(14) 0.17291(15) 0.0591(7) Uani 1 1 d . U . . .
C2 C 0.57322(19) 0.73333(18) 0.32521(17) 0.0316(6) Uani 1 1 d . U . . .
O2 O 0.62857(15) 0.72465(18) 0.39233(13) 0.0611(7) Uani 1 1 d . U . . .
C3 C 0.60622(19) 0.83623(17) 0.20527(16) 0.0285(5) Uani 1 1 d . U . . .
O3 O 0.67325(15) 0.88725(14) 0.20321(14) 0.0510(6) Uani 1 1 d . U . . .
C4 C 0.08515(18) 0.77879(16) 0.05757(16) 0.0273(5) Uani 1 1 d . U . . .
C5 C 0.05428(19) 0.85420(18) 0.01236(18) 0.0355(6) Uani 1 1 d . U . . .
H5A H 0.1063 0.8965 0.0061 0.043 Uiso 1 1 calc R U . . .
C6 C -0.0484(2) 0.87015(19) -0.02362(17) 0.0375(6) Uani 1 1 d . U . . .
H6A H -0.0653 0.9223 -0.0536 0.045 Uiso 1 1 calc R U . . .
C7 C -0.12588(19) 0.81012(19) -0.01579(16) 0.0349(6) Uani 1 1 d . U . . .
H7A H -0.1964 0.8204 -0.0402 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0996(2) 0.73510(19) 0.02788(16) 0.0352(6) Uani 1 1 d . U . . .
H8A H -0.1523 0.6932 0.0337 0.042 Uiso 1 1 calc R U . . .
C9 C 0.00409(18) 0.71997(18) 0.06378(16) 0.0296(6) Uani 1 1 d . U . . .
H9A H 0.0201 0.6676 0.0936 0.036 Uiso 1 1 calc R U . . .
C10 C 0.23807(17) 0.83308(16) 0.19225(16) 0.0275(5) Uani 1 1 d . U . . .
H10A H 0.2109 0.8022 0.2344 0.033 Uiso 1 1 calc R U . A 1
H10B H 0.2008 0.8894 0.1819 0.033 Uiso 1 1 calc R U . A 1
P1 P 0.37474(5) 0.86553(4) 0.23980(4) 0.02125(13) Uani 0.591(4) 1 d D U P B 1
C11 C 0.3648(3) 0.8869(4) 0.3508(3) 0.0269(11) Uani 0.591(4) 1 d D U P B 1
H11A H 0.3349 0.8285 0.3640 0.032 Uiso 0.591(4) 1 calc R U P B 1
C12 C 0.2890(4) 0.9582(4) 0.3647(4) 0.0389(16) Uani 0.591(4) 1 d D U P B 1
H12A H 0.2835 0.9602 0.4234 0.058 Uiso 0.591(4) 1 calc R U P B 1
H12B H 0.2208 0.9421 0.3258 0.058 Uiso 0.591(4) 1 calc R U P B 1
H12C H 0.3142 1.0180 0.3538 0.058 Uiso 0.591(4) 1 calc R U P B 1
C13 C 0.4685(3) 0.9048(3) 0.4178(2) 0.0394(13) Uani 0.591(4) 1 d D U P B 1
H13A H 0.4922 0.9687 0.4203 0.059 Uiso 0.591(4) 1 calc R U P B 1
H13B H 0.5198 0.8658 0.4025 0.059 Uiso 0.591(4) 1 calc R U P B 1
H13C H 0.4597 0.8913 0.4733 0.059 Uiso 0.591(4) 1 calc R U P B 1
P1' P 0.37474(5) 0.86553(4) 0.23980(4) 0.02125(13) Uani 0.409(4) 1 d . U P B 2
C11' C 0.3959(6) 0.9144(4) 0.3550(5) 0.0269(11) Uani 0.409(4) 1 d D U P B 2
H11B H 0.4678 0.9428 0.3739 0.032 Uiso 0.409(4) 1 calc R U P B 2
C12' C 0.3224(7) 0.9879(5) 0.3690(7) 0.0389(16) Uani 0.409(4) 1 d D U P B 2
H12D H 0.2507 0.9636 0.3472 0.058 Uiso 0.409(4) 1 calc R U P B 2
H12E H 0.3338 1.0405 0.3389 0.058 Uiso 0.409(4) 1 calc R U P B 2
H12F H 0.3360 1.0066 0.4298 0.058 Uiso 0.409(4) 1 calc R U P B 2
C13' C 0.3897(5) 0.8375(4) 0.4116(4) 0.0352(17) Uani 0.409(4) 1 d D U P B 2
H13D H 0.4120 0.8615 0.4713 0.053 Uiso 0.409(4) 1 calc R U P B 2
H13E H 0.4349 0.7898 0.4010 0.053 Uiso 0.409(4) 1 calc R U P B 2
H13F H 0.3182 0.8121 0.3988 0.053 Uiso 0.409(4) 1 calc R U P B 2
C14 C 0.39705(18) 0.97543(16) 0.19543(16) 0.0273(5) Uani 1 1 d . U . . .
H14A H 0.4206 0.9577 0.1434 0.033 Uiso 1 1 calc R U . B 1
C15 C 0.3035(2) 1.03285(18) 0.16491(18) 0.0381(7) Uani 1 1 d . U . . .
H15A H 0.3252 1.0866 0.1409 0.057 Uiso 1 1 calc R U . . .
H15B H 0.2756 1.0520 0.2129 0.057 Uiso 1 1 calc R U . . .
H15C H 0.2500 0.9966 0.1214 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4877(2) 1.03320(19) 0.2542(2) 0.0461(8) Uani 1 1 d . U . . .
H16A H 0.5086 1.0819 0.2236 0.069 Uiso 1 1 calc R U . . .
H16B H 0.5460 0.9950 0.2731 0.069 Uiso 1 1 calc R U . . .
H16C H 0.4667 1.0598 0.3035 0.069 Uiso 1 1 calc R U . . .
P2 P 0.40726(5) 0.76234(4) 0.05164(4) 0.02391(14) Uani 1 1 d . U . . .
C17 C 0.27654(17) 0.80157(16) 0.03716(15) 0.0252(5) Uani 1 1 d . U . . .
H17A H 0.2815 0.8688 0.0435 0.030 Uiso 1 1 calc R U . . .
H17B H 0.2369 0.7824 -0.0218 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4786(2) 0.85027(19) 0.00857(17) 0.0346(6) Uani 1 1 d . U . . .
H18A H 0.4969 0.9013 0.0545 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4187(3) 0.8928(3) -0.0681(2) 0.0721(12) Uani 1 1 d . U . . .
H19A H 0.4609 0.9433 -0.0799 0.108 Uiso 1 1 calc R U . . .
H19B H 0.3550 0.9156 -0.0572 0.108 Uiso 1 1 calc R U . . .
H19C H 0.4012 0.8472 -0.1170 0.108 Uiso 1 1 calc R U . . .
C20 C 0.5821(2) 0.8216(3) -0.0041(2) 0.0694(11) Uani 1 1 d . U . . .
H20A H 0.6277 0.8757 -0.0014 0.104 Uiso 1 1 calc R U . . .
H20B H 0.5711 0.7872 -0.0597 0.104 Uiso 1 1 calc R U . . .
H20C H 0.6141 0.7833 0.0405 0.104 Uiso 1 1 calc R U . . .
C21 C 0.3855(2) 0.66005(19) -0.02651(17) 0.0396(7) Uani 1 1 d . U . . .
H21A H 0.3411 0.6167 -0.0052 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3259(3) 0.6701(3) -0.11618(19) 0.0619(10) Uani 1 1 d . U . . .
H22A H 0.3067 0.6098 -0.1468 0.093 Uiso 1 1 calc R U . . .
H22B H 0.3690 0.7048 -0.1444 0.093 Uiso 1 1 calc R U . . .
H22C H 0.2633 0.7022 -0.1158 0.093 Uiso 1 1 calc R U . . .
C23 C 0.4792(3) 0.6101(3) -0.0290(3) 0.110(2) Uani 1 1 d . U . . .
H23A H 0.4590 0.5543 -0.0671 0.165 Uiso 1 1 calc R U . . .
H23B H 0.5133 0.5946 0.0281 0.165 Uiso 1 1 calc R U . . .
H23C H 0.5269 0.6484 -0.0499 0.165 Uiso 1 1 calc R U . . .
P3 P 0.34435(5) 0.63142(4) 0.19774(4) 0.02547(14) Uani 1 1 d . U . . .
C24 C 0.22662(18) 0.65831(17) 0.12030(18) 0.0331(6) Uani 1 1 d . U . . .
H24A H 0.2249 0.6239 0.0656 0.040 Uiso 1 1 calc R U . . .
H24B H 0.1667 0.6348 0.1390 0.040 Uiso 1 1 calc R U . . .
C25 C 0.37273(19) 0.51531(16) 0.15990(17) 0.0323(6) Uani 1 1 d . U . . .
H25A H 0.4105 0.5249 0.1156 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2805(2) 0.44811(18) 0.1161(2) 0.0453(8) Uani 1 1 d . U . . .
H26A H 0.3060 0.3935 0.0922 0.068 Uiso 1 1 calc R U . . .
H26B H 0.2335 0.4768 0.0706 0.068 Uiso 1 1 calc R U . . .
H26C H 0.2435 0.4314 0.1577 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4496(2) 0.47229(18) 0.22986(19) 0.0430(7) Uani 1 1 d . U . . .
H27A H 0.4761 0.4187 0.2053 0.064 Uiso 1 1 calc R U . . .
H27B H 0.4148 0.4542 0.2725 0.064 Uiso 1 1 calc R U . . .
H27C H 0.5072 0.5164 0.2567 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2956(2) 0.61929(19) 0.29386(18) 0.0390(7) Uani 1 1 d . U . . .
H28A H 0.2606 0.6767 0.3016 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2125(2) 0.5432(2) 0.2876(2) 0.0526(8) Uani 1 1 d . U . . .
H29A H 0.1805 0.5529 0.3349 0.079 Uiso 1 1 calc R U . . .
H29B H 0.2442 0.4845 0.2900 0.079 Uiso 1 1 calc R U . . .
H29C H 0.1595 0.5436 0.2338 0.079 Uiso 1 1 calc R U . . .
C30 C 0.3789(3) 0.6162(3) 0.3766(2) 0.0681(11) Uani 1 1 d . U . . .
H30A H 0.3481 0.6264 0.4246 0.102 Uiso 1 1 calc R U . . .
H30B H 0.4334 0.6636 0.3806 0.102 Uiso 1 1 calc R U . . .
H30C H 0.4086 0.5566 0.3779 0.102 Uiso 1 1 calc R U . . .
B1 B 0.2088(2) 0.76597(19) 0.10205(19) 0.0275(6) Uani 1 1 d . U . . .
N1 N 0.96481(15) 0.73218(13) 0.59125(12) 0.0253(4) Uani 1 1 d . U . . .
P4 P 0.95071(5) 0.74254(4) 0.68498(4) 0.02241(13) Uani 1 1 d . U . . .
C31 C 0.81343(18) 0.73896(16) 0.67574(15) 0.0255(5) Uani 1 1 d . U . . .
C32 C 0.7435(2) 0.7368(2) 0.59779(18) 0.0453(8) Uani 1 1 d . U . . .
H32A H 0.7672 0.7372 0.5478 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6378(2) 0.7341(3) 0.5921(2) 0.0567(9) Uani 1 1 d . U . . .
H33A H 0.5894 0.7318 0.5382 0.068 Uiso 1 1 calc R U . . .
C34 C 0.6035(2) 0.73494(19) 0.66398(19) 0.0408(7) Uani 1 1 d . U . . .
H34A H 0.5314 0.7335 0.6598 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6728(2) 0.73784(17) 0.74195(18) 0.0346(6) Uani 1 1 d . U . . .
H35A H 0.6486 0.7386 0.7918 0.042 Uiso 1 1 calc R U . . .
C36 C 0.7772(2) 0.73962(17) 0.74822(16) 0.0311(6) Uani 1 1 d . U . . .
H36A H 0.8249 0.7413 0.8024 0.037 Uiso 1 1 calc R U . . .
C37 C 1.00615(18) 0.84748(16) 0.74469(14) 0.0238(5) Uani 1 1 d . U . . .
C38 C 0.9462(2) 0.92147(17) 0.74886(19) 0.0364(6) Uani 1 1 d . U . . .
H38A H 0.8734 0.9149 0.7257 0.044 Uiso 1 1 calc R U . . .
C39 C 0.9922(2) 1.00482(19) 0.7866(2) 0.0467(8) Uani 1 1 d . U . . .
H39A H 0.9506 1.0549 0.7903 0.056 Uiso 1 1 calc R U . . .
C40 C 1.0972(2) 1.01570(19) 0.81858(19) 0.0426(7) Uani 1 1 d . U . . .
H40A H 1.1284 1.0733 0.8439 0.051 Uiso 1 1 calc R U . . .
C41 C 1.1575(2) 0.94290(19) 0.81399(18) 0.0436(7) Uani 1 1 d . U . . .
H41A H 1.2305 0.9506 0.8354 0.052 Uiso 1 1 calc R U . . .
C42 C 1.1125(2) 0.85909(18) 0.77858(17) 0.0349(6) Uani 1 1 d . U . . .
H42A H 1.1545 0.8088 0.7773 0.042 Uiso 1 1 calc R U . . .
C43 C 1.00508(18) 0.65186(16) 0.74653(15) 0.0255(5) Uani 1 1 d . U . . .
C44 C 1.0220(2) 0.65827(18) 0.83434(16) 0.0353(6) Uani 1 1 d . U . . .
H44A H 1.0068 0.7120 0.8635 0.042 Uiso 1 1 calc R U . . .
C45 C 1.0608(2) 0.5862(2) 0.87901(18) 0.0446(7) Uani 1 1 d . U . . .
H45A H 1.0708 0.5898 0.9388 0.054 Uiso 1 1 calc R U . . .
C46 C 1.0853(2) 0.5087(2) 0.8370(2) 0.0455(7) Uani 1 1 d . U . . .
H46A H 1.1134 0.4599 0.8682 0.055 Uiso 1 1 calc R U . . .
C47 C 1.0692(2) 0.50196(18) 0.75067(19) 0.0405(7) Uani 1 1 d . U . . .
H47A H 1.0864 0.4486 0.7222 0.049 Uiso 1 1 calc R U . . .
C48 C 1.02806(19) 0.57274(16) 0.70470(17) 0.0302(6) Uani 1 1 d . U . . .
H48A H 1.0155 0.5673 0.6447 0.036 Uiso 1 1 calc R U . . .
P5 P 1.05251(5) 0.74474(4) 0.54335(4) 0.02307(14) Uani 1 1 d . U . . .
C49 C 0.99192(17) 0.74006(15) 0.43148(14) 0.0222(5) Uani 1 1 d . U . . .
C50 C 0.88575(18) 0.72847(16) 0.40108(15) 0.0267(5) Uani 1 1 d . U . . .
H50A H 0.8442 0.7183 0.4390 0.032 Uiso 1 1 calc R U . . .
C51 C 0.83948(19) 0.73166(17) 0.31510(15) 0.0289(6) Uani 1 1 d . U . . .
H51A H 0.7664 0.7245 0.2945 0.035 Uiso 1 1 calc R U . . .
C52 C 0.8997(2) 0.74516(17) 0.25997(16) 0.0297(6) Uani 1 1 d . U . . .
H52A H 0.8681 0.7472 0.2012 0.036 Uiso 1 1 calc R U . . .
C53 C 1.0057(2) 0.75574(18) 0.28960(16) 0.0341(6) Uani 1 1 d . U . . .
H53A H 1.0469 0.7645 0.2512 0.041 Uiso 1 1 calc R U . . .
C54 C 1.05237(19) 0.75360(18) 0.37520(16) 0.0316(6) Uani 1 1 d . U . . .
H54A H 1.1255 0.7614 0.3955 0.038 Uiso 1 1 calc R U . . .
C55 C 1.12331(19) 0.85363(17) 0.56909(15) 0.0286(5) Uani 1 1 d . U . . .
C56 C 1.0689(2) 0.92941(17) 0.58242(16) 0.0341(6) Uani 1 1 d . U . . .
H56A H 0.9975 0.9221 0.5804 0.041 Uiso 1 1 calc R U . . .
C57 C 1.1179(3) 1.0152(2) 0.59856(18) 0.0462(7) Uani 1 1 d . U . . .
H57A H 1.0807 1.0665 0.6089 0.055 Uiso 1 1 calc R U . . .
C58 C 1.2202(3) 1.0260(2) 0.59955(18) 0.0550(9) Uani 1 1 d . U . . .
H58A H 1.2539 1.0850 0.6104 0.066 Uiso 1 1 calc R U . . .
C59 C 1.2744(2) 0.9519(2) 0.58483(18) 0.0521(8) Uani 1 1 d . U . . .
H59A H 1.3452 0.9602 0.5852 0.063 Uiso 1 1 calc R U . . .
C60 C 1.2266(2) 0.8650(2) 0.56936(17) 0.0408(7) Uani 1 1 d . U . . .
H60A H 1.2642 0.8140 0.5591 0.049 Uiso 1 1 calc R U . . .
C61 C 1.14310(18) 0.65643(17) 0.55911(15) 0.0279(5) Uani 1 1 d . U . . .
C62 C 1.1241(2) 0.57848(18) 0.50309(17) 0.0352(6) Uani 1 1 d . U . . .
H62A H 1.0692 0.5758 0.4529 0.042 Uiso 1 1 calc R U . . .
C63 C 1.1844(2) 0.5047(2) 0.5198(2) 0.0478(8) Uani 1 1 d . U . . .
H63A H 1.1710 0.4518 0.4810 0.057 Uiso 1 1 calc R U . . .
C64 C 1.2638(2) 0.5078(2) 0.5924(2) 0.0523(8) Uani 1 1 d . U . . .
H64A H 1.3053 0.4572 0.6037 0.063 Uiso 1 1 calc R U . . .
C65 C 1.2830(2) 0.5843(2) 0.64854(19) 0.0516(8) Uani 1 1 d . U . . .
H65A H 1.3377 0.5861 0.6988 0.062 Uiso 1 1 calc R U . . .
C66 C 1.2232(2) 0.6586(2) 0.63262(17) 0.0416(7) Uani 1 1 d . U . . .
H66A H 1.2370 0.7111 0.6719 0.050 Uiso 1 1 calc R 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
Mo1 C2 1.945(3) . ?
Mo1 C3 1.958(3) . ?
Mo1 C1 1.960(3) . ?
Mo1 P3 2.5684(13) . ?
Mo1 P1 2.5737(12) . ?
Mo1 P1' 2.5737(12) . ?
Mo1 P2 2.5822(15) . ?
C1 O1 1.170(3) . ?
C2 O2 1.178(3) . ?
C3 O3 1.160(3) . ?
C4 C9 1.395(3) . ?
C4 C5 1.403(3) . ?
C4 B1 1.655(4) . ?
C5 C6 1.388(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.374(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 B1 1.664(4) . ?
C10 P1 1.827(3) . ?
C10 P1' 1.827(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
P1 C11 1.860(5) . ?
P1 C14 1.875(3) . ?
C11 C12 1.534(3) . ?
C11 C13 1.534(3) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
P1' C14 1.875(3) . ?
P1' C11' 1.913(8) . ?
C11' C13' 1.534(3) . ?
C11' C12' 1.535(3) . ?
C11' H11B 1.0000 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14 C16 1.527(4) . ?
C14 C15 1.538(3) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
P2 C17 1.828(2) . ?
P2 C21 1.868(3) . ?
P2 C18 1.870(3) . ?
C17 B1 1.664(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.503(4) . ?
C18 C20 1.523(4) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.486(4) . ?
C21 C22 1.503(4) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P3 C24 1.832(3) . ?
P3 C25 1.865(3) . ?
P3 C28 1.869(3) . ?
C24 B1 1.657(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.528(3) . ?
C25 C26 1.541(4) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.525(4) . ?
C28 C29 1.533(4) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 P5 1.582(2) . ?
N1 P4 1.589(2) . ?
P4 C37 1.796(3) . ?
P4 C43 1.803(2) . ?
P4 C31 1.804(3) . ?
C31 C32 1.374(4) . ?
C31 C36 1.391(3) . ?
C32 C33 1.394(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.366(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.370(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.374(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.388(3) . ?
C37 C42 1.390(3) . ?
C38 C39 1.383(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.368(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.378(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.375(4) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.392(3) . ?
C43 C48 1.393(3) . ?
C44 C45 1.382(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.369(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.385(3) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
P5 C49 1.799(2) . ?
P5 C55 1.803(3) . ?
P5 C61 1.803(3) . ?
C49 C50 1.381(3) . ?
C49 C54 1.393(3) . ?
C50 C51 1.391(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.375(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.376(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.385(3) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C60 1.385(4) . ?
C55 C56 1.392(4) . ?
C56 C57 1.381(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.370(5) . ?
C57 H57A 0.9500 . ?
C58 C59 1.375(5) . ?
C58 H58A 0.9500 . ?
C59 C60 1.390(4) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.389(4) . ?
C61 C66 1.391(4) . ?
C62 C63 1.384(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.374(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.373(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.385(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?

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
C2 Mo1 C3 87.03(11) . . ?
C2 Mo1 C1 83.56(11) . . ?
C3 Mo1 C1 87.41(11) . . ?
C2 Mo1 P3 98.98(8) . . ?
C3 Mo1 P3 173.89(7) . . ?
C1 Mo1 P3 94.27(9) . . ?
C2 Mo1 P1 97.71(8) . . ?
C3 Mo1 P1 93.44(9) . . ?
C1 Mo1 P1 178.51(7) . . ?
P3 Mo1 P1 84.76(5) . . ?
C2 Mo1 P1' 97.71(8) . . ?
C3 Mo1 P1' 93.44(9) . . ?
C1 Mo1 P1' 178.51(7) . . ?
P3 Mo1 P1' 84.76(5) . . ?
C2 Mo1 P2 176.70(7) . . ?
C3 Mo1 P2 90.35(8) . . ?
C1 Mo1 P2 94.32(8) . . ?
P3 Mo1 P2 83.67(3) . . ?
P1 Mo1 P2 84.45(3) . . ?
P1' Mo1 P2 84.45(3) . . ?
O1 C1 Mo1 174.5(2) . . ?
O2 C2 Mo1 172.5(2) . . ?
O3 C3 Mo1 177.2(2) . . ?
C9 C4 C5 114.7(2) . . ?
C9 C4 B1 124.4(2) . . ?
C5 C4 B1 120.8(2) . . ?
C6 C5 C4 123.3(2) . . ?
C6 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C4 C9 C8 122.6(2) . . ?
C4 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
B1 C10 P1 117.18(16) . . ?
B1 C10 P1' 117.18(16) . . ?
B1 C10 H10A 108.0 . . ?
P1 C10 H10A 108.0 . . ?
B1 C10 H10B 108.0 . . ?
P1 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
C10 P1 C11 96.70(15) . . ?
C10 P1 C14 104.47(11) . . ?
C11 P1 C14 110.40(19) . . ?
C10 P1 Mo1 113.66(9) . . ?
C11 P1 Mo1 118.06(13) . . ?
C14 P1 Mo1 111.86(8) . . ?
C12 C11 C13 110.3(3) . . ?
C12 C11 P1 115.4(3) . . ?
C13 C11 P1 115.0(3) . . ?
C12 C11 H11A 105.0 . . ?
C13 C11 H11A 105.0 . . ?
P1 C11 H11A 105.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 P1' C14 104.47(11) . . ?
C10 P1' C11' 110.6(2) . . ?
C14 P1' C11' 96.80(19) . . ?
C10 P1' Mo1 113.66(9) . . ?
C14 P1' Mo1 111.86(8) . . ?
C11' P1' Mo1 117.5(2) . . ?
C13' C11' C12' 109.9(4) . . ?
C13' C11' P1' 110.0(5) . . ?
C12' C11' P1' 114.9(6) . . ?
C13' C11' H11B 107.2 . . ?
C12' C11' H11B 107.2 . . ?
P1' C11' H11B 107.2 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C16 C14 C15 111.1(2) . . ?
C16 C14 P1 111.52(19) . . ?
C15 C14 P1 117.92(18) . . ?
C16 C14 P1' 111.52(19) . . ?
C15 C14 P1' 117.92(18) . . ?
C16 C14 H14A 105.0 . . ?
C15 C14 H14A 105.0 . . ?
P1 C14 H14A 105.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 P2 C21 102.04(12) . . ?
C17 P2 C18 105.08(12) . . ?
C21 P2 C18 106.17(13) . . ?
C17 P2 Mo1 112.62(8) . . ?
C21 P2 Mo1 118.95(10) . . ?
C18 P2 Mo1 110.77(9) . . ?
B1 C17 P2 116.91(16) . . ?
B1 C17 H17A 108.1 . . ?
P2 C17 H17A 108.1 . . ?
B1 C17 H17B 108.1 . . ?
P2 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 C20 110.3(3) . . ?
C19 C18 P2 117.0(2) . . ?
C20 C18 P2 114.1(2) . . ?
C19 C18 H18A 104.7 . . ?
C20 C18 H18A 104.7 . . ?
P2 C18 H18A 104.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 108.3(3) . . ?
C23 C21 P2 115.5(2) . . ?
C22 C21 P2 118.0(2) . . ?
C23 C21 H21A 104.5 . . ?
C22 C21 H21A 104.5 . . ?
P2 C21 H21A 104.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 P3 C25 104.86(12) . . ?
C24 P3 C28 101.51(14) . . ?
C25 P3 C28 106.79(13) . . ?
C24 P3 Mo1 112.88(9) . . ?
C25 P3 Mo1 110.89(9) . . ?
C28 P3 Mo1 118.68(9) . . ?
B1 C24 P3 118.54(17) . . ?
B1 C24 H24A 107.7 . . ?
P3 C24 H24A 107.7 . . ?
B1 C24 H24B 107.7 . . ?
P3 C24 H24B 107.7 . . ?
H24A C24 H24B 107.1 . . ?
C27 C25 C26 111.2(2) . . ?
C27 C25 P3 110.98(19) . . ?
C26 C25 P3 118.01(18) . . ?
C27 C25 H25A 105.2 . . ?
C26 C25 H25A 105.2 . . ?
P3 C25 H25A 105.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 108.8(2) . . ?
C30 C28 P3 115.4(2) . . ?
C29 C28 P3 116.9(2) . . ?
C30 C28 H28A 104.8 . . ?
C29 C28 H28A 104.8 . . ?
P3 C28 H28A 104.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 B1 C24 109.94(19) . . ?
C4 B1 C10 105.77(19) . . ?
C24 B1 C10 111.1(2) . . ?
C4 B1 C17 107.7(2) . . ?
C24 B1 C17 112.2(2) . . ?
C10 B1 C17 109.9(2) . . ?
P5 N1 P4 139.44(13) . . ?
N1 P4 C37 114.07(11) . . ?
N1 P4 C43 112.61(11) . . ?
C37 P4 C43 107.10(12) . . ?
N1 P4 C31 106.94(11) . . ?
C37 P4 C31 107.63(11) . . ?
C43 P4 C31 108.27(11) . . ?
C32 C31 C36 119.1(2) . . ?
C32 C31 P4 120.9(2) . . ?
C36 C31 P4 119.97(19) . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36A 119.8 . . ?
C31 C36 H36A 119.8 . . ?
C38 C37 C42 118.8(2) . . ?
C38 C37 P4 120.9(2) . . ?
C42 C37 P4 119.84(19) . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40A 120.1 . . ?
C41 C40 H40A 120.1 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C37 120.4(2) . . ?
C41 C42 H42A 119.8 . . ?
C37 C42 H42A 119.8 . . ?
C44 C43 C48 119.5(2) . . ?
C44 C43 P4 121.51(19) . . ?
C48 C43 P4 118.98(19) . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C47 C48 C43 120.0(3) . . ?
C47 C48 H48A 120.0 . . ?
C43 C48 H48A 120.0 . . ?
N1 P5 C49 108.14(11) . . ?
N1 P5 C55 114.04(11) . . ?
C49 P5 C55 105.05(11) . . ?
N1 P5 C61 112.87(11) . . ?
C49 P5 C61 107.34(11) . . ?
C55 P5 C61 108.89(13) . . ?
C50 C49 C54 119.5(2) . . ?
C50 C49 P5 120.89(18) . . ?
C54 C49 P5 119.53(18) . . ?
C49 C50 C51 120.2(2) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C52 C51 C50 119.9(2) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C53 120.2(2) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C52 C53 C54 120.3(2) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C53 C54 C49 119.9(2) . . ?
C53 C54 H54A 120.1 . . ?
C49 C54 H54A 120.1 . . ?
C60 C55 C56 119.5(3) . . ?
C60 C55 P5 122.5(2) . . ?
C56 C55 P5 117.8(2) . . ?
C57 C56 C55 120.5(3) . . ?
C57 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C58 C57 C56 119.8(3) . . ?
C58 C57 H57A 120.1 . . ?
C56 C57 H57A 120.1 . . ?
C57 C58 C59 120.3(3) . . ?
C57 C58 H58A 119.9 . . ?
C59 C58 H58A 119.9 . . ?
C58 C59 C60 120.7(3) . . ?
C58 C59 H59A 119.7 . . ?
C60 C59 H59A 119.7 . . ?
C55 C60 C59 119.2(3) . . ?
C55 C60 H60A 120.4 . . ?
C59 C60 H60A 120.4 . . ?
C62 C61 C66 118.8(2) . . ?
C62 C61 P5 119.38(19) . . ?
C66 C61 P5 121.2(2) . . ?
C63 C62 C61 120.6(3) . . ?
C63 C62 H62A 119.7 . . ?
C61 C62 H62A 119.7 . . ?
C64 C63 C62 120.1(3) . . ?
C64 C63 H63A 119.9 . . ?
C62 C63 H63A 119.9 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C64 C65 C66 120.6(3) . . ?
C64 C65 H65A 119.7 . . ?
C66 C65 H65A 119.7 . . ?
C65 C66 C61 120.0(3) . . ?
C65 C66 H66A 120.0 . . ?
C61 C66 H66A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C4 C5 C6 0.1(4) . . . . ?
B1 C4 C5 C6 -177.6(3) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C5 C4 C9 C8 -0.1(4) . . . . ?
B1 C4 C9 C8 177.6(2) . . . . ?
C7 C8 C9 C4 0.0(4) . . . . ?
B1 C10 P1 C11 -154.8(2) . . . . ?
B1 C10 P1 C14 92.1(2) . . . . ?
B1 C10 P1 Mo1 -30.1(2) . . . . ?
C10 P1 C11 C12 -57.7(4) . . . . ?
C14 P1 C11 C12 50.5(4) . . . . ?
Mo1 P1 C11 C12 -179.1(3) . . . . ?
C10 P1 C11 C13 172.1(4) . . . . ?
C14 P1 C11 C13 -79.7(4) . . . . ?
Mo1 P1 C11 C13 50.8(4) . . . . ?
B1 C10 P1' C14 92.1(2) . . . . ?
B1 C10 P1' C11' -164.8(2) . . . . ?
B1 C10 P1' Mo1 -30.1(2) . . . . ?
C10 P1 C14 C16 154.63(19) . . . . ?
C11 P1 C14 C16 51.6(2) . . . . ?
Mo1 P1 C14 C16 -81.99(19) . . . . ?
C10 P1 C14 C15 24.4(2) . . . . ?
C11 P1 C14 C15 -78.6(2) . . . . ?
Mo1 P1 C14 C15 147.77(17) . . . . ?
C10 P1' C14 C16 154.63(19) . . . . ?
C11' P1' C14 C16 41.2(3) . . . . ?
Mo1 P1' C14 C16 -81.99(19) . . . . ?
C10 P1' C14 C15 24.4(2) . . . . ?
C11' P1' C14 C15 -89.0(3) . . . . ?
Mo1 P1' C14 C15 147.77(17) . . . . ?
C21 P2 C17 B1 94.3(2) . . . . ?
C18 P2 C17 B1 -155.05(18) . . . . ?
Mo1 P2 C17 B1 -34.4(2) . . . . ?
C17 P2 C18 C19 -36.2(3) . . . . ?
C21 P2 C18 C19 71.4(3) . . . . ?
Mo1 P2 C18 C19 -158.1(2) . . . . ?
C17 P2 C18 C20 -167.0(2) . . . . ?
C21 P2 C18 C20 -59.4(3) . . . . ?
Mo1 P2 C18 C20 71.1(2) . . . . ?
C17 P2 C21 C23 -178.7(3) . . . . ?
C18 P2 C21 C23 71.5(3) . . . . ?
Mo1 P2 C21 C23 -54.1(3) . . . . ?
C17 P2 C21 C22 51.0(3) . . . . ?
C18 P2 C21 C22 -58.8(3) . . . . ?
Mo1 P2 C21 C22 175.6(2) . . . . ?
C25 P3 C24 B1 -149.9(2) . . . . ?
C28 P3 C24 B1 99.1(2) . . . . ?
Mo1 P3 C24 B1 -29.0(2) . . . . ?
C24 P3 C25 C27 -163.88(19) . . . . ?
C28 P3 C25 C27 -56.7(2) . . . . ?
Mo1 P3 C25 C27 74.0(2) . . . . ?
C24 P3 C25 C26 -33.9(2) . . . . ?
C28 P3 C25 C26 73.3(2) . . . . ?
Mo1 P3 C25 C26 -156.07(19) . . . . ?
C24 P3 C28 C30 -167.6(2) . . . . ?
C25 P3 C28 C30 82.8(3) . . . . ?
Mo1 P3 C28 C30 -43.3(3) . . . . ?
C24 P3 C28 C29 62.4(2) . . . . ?
C25 P3 C28 C29 -47.1(2) . . . . ?
Mo1 P3 C28 C29 -173.25(18) . . . . ?
C9 C4 B1 C24 22.5(4) . . . . ?
C5 C4 B1 C24 -160.0(2) . . . . ?
C9 C4 B1 C10 -97.5(3) . . . . ?
C5 C4 B1 C10 80.0(3) . . . . ?
C9 C4 B1 C17 145.0(2) . . . . ?
C5 C4 B1 C17 -37.5(3) . . . . ?
P3 C24 B1 C4 -160.78(19) . . . . ?
P3 C24 B1 C10 -44.1(3) . . . . ?
P3 C24 B1 C17 79.4(3) . . . . ?
P1 C10 B1 C4 -159.95(17) . . . . ?
P1' C10 B1 C4 -159.95(17) . . . . ?
P1 C10 B1 C24 80.8(2) . . . . ?
P1' C10 B1 C24 80.8(2) . . . . ?
P1 C10 B1 C17 -43.9(2) . . . . ?
P1' C10 B1 C17 -43.9(2) . . . . ?
P2 C17 B1 C4 -160.62(16) . . . . ?
P2 C17 B1 C24 -39.5(3) . . . . ?
P2 C17 B1 C10 84.6(2) . . . . ?
P5 N1 P4 C37 47.5(2) . . . . ?
P5 N1 P4 C43 -74.8(2) . . . . ?
P5 N1 P4 C31 166.40(19) . . . . ?
N1 P4 C31 C32 -5.7(3) . . . . ?
C37 P4 C31 C32 117.2(2) . . . . ?
C43 P4 C31 C32 -127.3(2) . . . . ?
N1 P4 C31 C36 175.16(19) . . . . ?
C37 P4 C31 C36 -61.9(2) . . . . ?
C43 P4 C31 C36 53.6(2) . . . . ?
C36 C31 C32 C33 -0.8(4) . . . . ?
P4 C31 C32 C33 -179.9(3) . . . . ?
C31 C32 C33 C34 0.9(5) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C31 0.3(4) . . . . ?
C32 C31 C36 C35 0.2(4) . . . . ?
P4 C31 C36 C35 179.34(19) . . . . ?
N1 P4 C37 C38 95.3(2) . . . . ?
C43 P4 C37 C38 -139.4(2) . . . . ?
C31 P4 C37 C38 -23.2(2) . . . . ?
N1 P4 C37 C42 -76.7(2) . . . . ?
C43 P4 C37 C42 48.6(2) . . . . ?
C31 P4 C37 C42 164.8(2) . . . . ?
C42 C37 C38 C39 -0.3(4) . . . . ?
P4 C37 C38 C39 -172.4(2) . . . . ?
C37 C38 C39 C40 1.3(5) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C39 C40 C41 C42 -1.0(5) . . . . ?
C40 C41 C42 C37 2.0(4) . . . . ?
C38 C37 C42 C41 -1.3(4) . . . . ?
P4 C37 C42 C41 170.8(2) . . . . ?
N1 P4 C43 C44 165.3(2) . . . . ?
C37 P4 C43 C44 39.1(2) . . . . ?
C31 P4 C43 C44 -76.7(2) . . . . ?
N1 P4 C43 C48 -16.4(2) . . . . ?
C37 P4 C43 C48 -142.6(2) . . . . ?
C31 P4 C43 C48 101.6(2) . . . . ?
C48 C43 C44 C45 -0.2(4) . . . . ?
P4 C43 C44 C45 178.0(2) . . . . ?
C43 C44 C45 C46 1.6(4) . . . . ?
C44 C45 C46 C47 -1.4(5) . . . . ?
C45 C46 C47 C48 -0.1(5) . . . . ?
C46 C47 C48 C43 1.5(4) . . . . ?
C44 C43 C48 C47 -1.3(4) . . . . ?
P4 C43 C48 C47 -179.6(2) . . . . ?
P4 N1 P5 C49 -167.92(19) . . . . ?
P4 N1 P5 C55 -51.5(2) . . . . ?
P4 N1 P5 C61 73.5(2) . . . . ?
N1 P5 C49 C50 0.8(2) . . . . ?
C55 P5 C49 C50 -121.3(2) . . . . ?
C61 P5 C49 C50 122.9(2) . . . . ?
N1 P5 C49 C54 177.06(19) . . . . ?
C55 P5 C49 C54 54.9(2) . . . . ?
C61 P5 C49 C54 -60.9(2) . . . . ?
C54 C49 C50 C51 -1.0(4) . . . . ?
P5 C49 C50 C51 175.27(18) . . . . ?
C49 C50 C51 C52 0.9(4) . . . . ?
C50 C51 C52 C53 -0.1(4) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C52 C53 C54 C49 0.4(4) . . . . ?
C50 C49 C54 C53 0.3(4) . . . . ?
P5 C49 C54 C53 -176.0(2) . . . . ?
N1 P5 C55 C60 148.5(2) . . . . ?
C49 P5 C55 C60 -93.3(2) . . . . ?
C61 P5 C55 C60 21.5(2) . . . . ?
N1 P5 C55 C56 -36.7(2) . . . . ?
C49 P5 C55 C56 81.5(2) . . . . ?
C61 P5 C55 C56 -163.74(19) . . . . ?
C60 C55 C56 C57 -2.1(4) . . . . ?
P5 C55 C56 C57 -177.1(2) . . . . ?
C55 C56 C57 C58 1.5(4) . . . . ?
C56 C57 C58 C59 -0.2(4) . . . . ?
C57 C58 C59 C60 -0.4(5) . . . . ?
C56 C55 C60 C59 1.4(4) . . . . ?
P5 C55 C60 C59 176.1(2) . . . . ?
C58 C59 C60 C55 -0.2(4) . . . . ?
N1 P5 C61 C62 90.1(2) . . . . ?
C49 P5 C61 C62 -28.9(2) . . . . ?
C55 P5 C61 C62 -142.2(2) . . . . ?
N1 P5 C61 C66 -80.4(2) . . . . ?
C49 P5 C61 C66 160.5(2) . . . . ?
C55 P5 C61 C66 47.3(3) . . . . ?
C66 C61 C62 C63 -0.6(4) . . . . ?
P5 C61 C62 C63 -171.3(2) . . . . ?
C61 C62 C63 C64 0.2(5) . . . . ?
C62 C63 C64 C65 0.2(5) . . . . ?
C63 C64 C65 C66 -0.2(5) . . . . ?
C64 C65 C66 C61 -0.1(5) . . . . ?
C62 C61 C66 C65 0.5(4) . . . . ?
P5 C61 C66 C65 171.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33A O2 0.95 2.57 3.233(4) 127.4 .
C51 H51A O2 0.95 2.73 3.377(4) 125.6 .

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.071

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_16185z
_database_code_depnum_ccdc_archive 'CCDC 1824316'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            16185z
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H53 B O3 P3 W, C36 H30 N P2'
_chemical_formula_sum            'C66 H83 B N O3 P5 W'
_chemical_formula_weight         1287.84

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'
B B 0.0013 0.0007 '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'
W W -0.8490 6.8722 '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                   13.374(4)
_cell_length_b                   14.778(4)
_cell_length_c                   16.383(5)
_cell_angle_alpha                94.317(4)
_cell_angle_beta                 104.773(3)
_cell_angle_gamma                92.027(3)
_cell_volume                     3117.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.40
_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   0.5878
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.027
_shelx_estimated_absorpt_T_min   0.462
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'TWINABS 2012/1 (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester University'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36709
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.577
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14145
_reflns_number_gt                11434
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0239P)²] 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         14145
_refine_ls_number_parameters     724
_refine_ls_number_restraints     716
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.034
_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
W1 W 0.49754(2) 0.74500(2) 0.20865(2) 0.02005(5) Uani 1 1 d . U . . .
C1 C 0.5876(3) 0.6520(3) 0.1822(2) 0.0328(9) Uani 1 1 d . U . . .
O1 O 0.6470(2) 0.5982(2) 0.1721(2) 0.0600(10) Uani 1 1 d . U . . .
C2 C 0.5730(3) 0.7331(3) 0.3255(3) 0.0323(9) Uani 1 1 d . U . . .
O2 O 0.6269(2) 0.7234(2) 0.39313(18) 0.0603(10) Uani 1 1 d . U . . .
C3 C 0.6052(3) 0.8371(2) 0.2056(2) 0.0274(8) Uani 1 1 d . U . . .
O3 O 0.6725(2) 0.8890(2) 0.20361(19) 0.0504(8) Uani 1 1 d . U . . .
C4 C 0.0854(3) 0.7788(2) 0.0562(2) 0.0259(8) Uani 1 1 d . U . . .
C5 C 0.0545(3) 0.8544(3) 0.0110(3) 0.0346(10) Uani 1 1 d . U . . .
H5A H 0.1067 0.8963 0.0041 0.042 Uiso 1 1 calc R U . . .
C6 C -0.0482(3) 0.8712(3) -0.0242(3) 0.0363(10) Uani 1 1 d . U . . .
H6A H -0.0651 0.9240 -0.0535 0.044 Uiso 1 1 calc R U . . .
C7 C -0.1263(3) 0.8106(3) -0.0165(2) 0.0337(9) Uani 1 1 d . U . . .
H7A H -0.1969 0.8208 -0.0412 0.040 Uiso 1 1 calc R U . . .
C8 C -0.1001(3) 0.7353(3) 0.0274(2) 0.0353(9) Uani 1 1 d . U . . .
H8A H -0.1527 0.6933 0.0332 0.042 Uiso 1 1 calc R U . . .
C9 C 0.0038(3) 0.7209(3) 0.0634(2) 0.0299(9) Uani 1 1 d . U . . .
H9A H 0.0199 0.6691 0.0943 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2377(2) 0.8327(2) 0.1916(2) 0.0262(8) Uani 1 1 d . U . . .
H10A H 0.2101 0.8018 0.2335 0.031 Uiso 1 1 calc R U . A 1
H10B H 0.2005 0.8892 0.1812 0.031 Uiso 1 1 calc R U . A 1
P1 P 0.37473(7) 0.86457(6) 0.23940(6) 0.0213(2) Uani 0.621(6) 1 d D U P B 1
C11 C 0.3646(4) 0.8856(5) 0.3505(4) 0.0282(15) Uani 0.621(6) 1 d D U P B 1
H11A H 0.3347 0.8272 0.3635 0.034 Uiso 0.621(6) 1 calc R U P B 1
C12 C 0.2881(5) 0.9568(5) 0.3635(5) 0.038(2) Uani 0.621(6) 1 d D U P B 1
H12A H 0.2812 0.9582 0.4217 0.056 Uiso 0.621(6) 1 calc R U P B 1
H12B H 0.2204 0.9410 0.3237 0.056 Uiso 0.621(6) 1 calc R U P B 1
H12C H 0.3138 1.0168 0.3534 0.056 Uiso 0.621(6) 1 calc R U P B 1
C13 C 0.4685(4) 0.9030(5) 0.4172(3) 0.0367(18) Uani 0.621(6) 1 d D U P B 1
H13A H 0.4933 0.9664 0.4187 0.055 Uiso 0.621(6) 1 calc R U P B 1
H13B H 0.5192 0.8627 0.4027 0.055 Uiso 0.621(6) 1 calc R U P B 1
H13C H 0.4593 0.8909 0.4730 0.055 Uiso 0.621(6) 1 calc R U P B 1
P1' P 0.37473(7) 0.86457(6) 0.23940(6) 0.0213(2) Uani 0.379(6) 1 d . U P B 2
C11' C 0.3965(9) 0.9137(6) 0.3556(7) 0.0282(15) Uani 0.379(6) 1 d D U P B 2
H11B H 0.4688 0.9415 0.3747 0.034 Uiso 0.379(6) 1 calc R U P B 2
C12' C 0.3234(11) 0.9881(7) 0.3681(10) 0.038(2) Uani 0.379(6) 1 d D U P B 2
H12D H 0.2515 0.9632 0.3495 0.056 Uiso 0.379(6) 1 calc R U P B 2
H12E H 0.3325 1.0386 0.3347 0.056 Uiso 0.379(6) 1 calc R U P B 2
H12F H 0.3394 1.0102 0.4282 0.056 Uiso 0.379(6) 1 calc R U P B 2
C13' C 0.3892(8) 0.8362(6) 0.4114(6) 0.037(3) Uani 0.379(6) 1 d D U P B 2
H13D H 0.4123 0.8594 0.4713 0.055 Uiso 0.379(6) 1 calc R U P B 2
H13E H 0.4334 0.7879 0.4000 0.055 Uiso 0.379(6) 1 calc R U P B 2
H13F H 0.3172 0.8119 0.3987 0.055 Uiso 0.379(6) 1 calc R U P B 2
C14 C 0.3976(3) 0.9745(2) 0.1958(2) 0.0256(8) Uani 1 1 d . U . . .
H14A H 0.4214 0.9569 0.1440 0.031 Uiso 1 1 calc R U . B 1
C15 C 0.3052(3) 1.0330(2) 0.1651(3) 0.0370(10) Uani 1 1 d . U . . .
H15A H 0.3285 1.0880 0.1438 0.055 Uiso 1 1 calc R U . . .
H15B H 0.2751 1.0501 0.2123 0.055 Uiso 1 1 calc R U . . .
H15C H 0.2528 0.9983 0.1196 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4890(3) 1.0323(3) 0.2550(3) 0.0440(11) Uani 1 1 d . U . . .
H16A H 0.5080 1.0827 0.2253 0.066 Uiso 1 1 calc R U . . .
H16B H 0.5484 0.9945 0.2718 0.066 Uiso 1 1 calc R U . . .
H16C H 0.4690 1.0564 0.3055 0.066 Uiso 1 1 calc R U . . .
P2 P 0.40842(7) 0.76232(6) 0.05241(6) 0.0238(2) Uani 1 1 d . U . . .
C17 C 0.2776(3) 0.8015(2) 0.0372(2) 0.0260(8) Uani 1 1 d . U . . .
H17A H 0.2825 0.8688 0.0431 0.031 Uiso 1 1 calc R U . . .
H17B H 0.2383 0.7820 -0.0218 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4804(3) 0.8502(3) 0.0090(2) 0.0326(9) Uani 1 1 d . U . . .
H18A H 0.4971 0.9020 0.0541 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4205(4) 0.8907(3) -0.0686(3) 0.0674(16) Uani 1 1 d . U . . .
H19A H 0.4619 0.9416 -0.0808 0.101 Uiso 1 1 calc R U . . .
H19B H 0.3558 0.9126 -0.0590 0.101 Uiso 1 1 calc R U . . .
H19C H 0.4047 0.8444 -0.1169 0.101 Uiso 1 1 calc R U . . .
C20 C 0.5850(3) 0.8225(4) -0.0016(3) 0.0714(17) Uani 1 1 d . U . . .
H20A H 0.6280 0.8770 -0.0038 0.107 Uiso 1 1 calc R U . . .
H20B H 0.5751 0.7833 -0.0543 0.107 Uiso 1 1 calc R U . . .
H20C H 0.6195 0.7894 0.0465 0.107 Uiso 1 1 calc R U . . .
C21 C 0.3876(3) 0.6593(3) -0.0249(2) 0.0364(10) Uani 1 1 d . U . . .
H21A H 0.3457 0.6147 -0.0024 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3255(4) 0.6682(3) -0.1143(3) 0.0615(14) Uani 1 1 d . U . . .
H22A H 0.3111 0.6079 -0.1455 0.092 Uiso 1 1 calc R U . . .
H22B H 0.3649 0.7070 -0.1424 0.092 Uiso 1 1 calc R U . . .
H22C H 0.2600 0.6954 -0.1133 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4833(4) 0.6121(4) -0.0292(4) 0.125(3) Uani 1 1 d . U . . .
H23A H 0.4643 0.5566 -0.0678 0.187 Uiso 1 1 calc R U . . .
H23B H 0.5192 0.5962 0.0274 0.187 Uiso 1 1 calc R U . . .
H23C H 0.5290 0.6524 -0.0502 0.187 Uiso 1 1 calc R U . . .
P3 P 0.34479(7) 0.63163(6) 0.19765(6) 0.0257(2) Uani 1 1 d . U . . .
C24 C 0.2268(3) 0.6581(2) 0.1193(3) 0.0347(10) Uani 1 1 d . U . . .
H24A H 0.2260 0.6243 0.0646 0.042 Uiso 1 1 calc R U . . .
H24B H 0.1665 0.6340 0.1373 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3733(3) 0.5159(2) 0.1605(3) 0.0316(9) Uani 1 1 d . U . . .
H25A H 0.4114 0.5256 0.1165 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2811(3) 0.4485(3) 0.1162(3) 0.0464(12) Uani 1 1 d . U . . .
H26A H 0.3069 0.3943 0.0918 0.070 Uiso 1 1 calc R U . . .
H26B H 0.2338 0.4775 0.0710 0.070 Uiso 1 1 calc R U . . .
H26C H 0.2442 0.4309 0.1576 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4503(3) 0.4726(3) 0.2306(3) 0.0412(11) Uani 1 1 d . U . . .
H27A H 0.4787 0.4202 0.2059 0.062 Uiso 1 1 calc R U . . .
H27B H 0.4149 0.4526 0.2722 0.062 Uiso 1 1 calc R U . . .
H27C H 0.5068 0.5174 0.2588 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2958(3) 0.6196(3) 0.2937(3) 0.0398(10) Uani 1 1 d . U . . .
H28A H 0.2606 0.6771 0.3010 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2123(3) 0.5438(3) 0.2871(3) 0.0495(12) Uani 1 1 d . U . . .
H29A H 0.1794 0.5539 0.3338 0.074 Uiso 1 1 calc R U . . .
H29B H 0.2441 0.4850 0.2904 0.074 Uiso 1 1 calc R U . . .
H29C H 0.1600 0.5439 0.2329 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3786(4) 0.6170(4) 0.3767(3) 0.0684(16) Uani 1 1 d . U . . .
H30A H 0.3476 0.6280 0.4244 0.103 Uiso 1 1 calc R U . . .
H30B H 0.4335 0.6640 0.3803 0.103 Uiso 1 1 calc R U . . .
H30C H 0.4082 0.5572 0.3787 0.103 Uiso 1 1 calc R U . . .
B1 B 0.2091(3) 0.7663(3) 0.1019(3) 0.0269(9) Uani 1 1 d . U . . .
N1 N 0.9640(2) 0.73246(19) 0.59172(18) 0.0244(7) Uani 1 1 d . U . . .
P4 P 0.95008(7) 0.74246(6) 0.68499(6) 0.0220(2) Uani 1 1 d . U . . .
C31 C 0.8127(3) 0.7393(2) 0.6758(2) 0.0238(8) Uani 1 1 d . U . . .
C32 C 0.7425(3) 0.7365(3) 0.5983(3) 0.0453(12) Uani 1 1 d . U . . .
H32A H 0.7662 0.7362 0.5483 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6367(3) 0.7342(3) 0.5924(3) 0.0537(13) Uani 1 1 d . U . . .
H33A H 0.5885 0.7315 0.5384 0.064 Uiso 1 1 calc R U . . .
C34 C 0.6022(3) 0.7358(3) 0.6640(3) 0.0387(10) Uani 1 1 d . U . . .
H34A H 0.5300 0.7348 0.6598 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6714(3) 0.7388(2) 0.7415(3) 0.0333(9) Uani 1 1 d . U . . .
H35A H 0.6471 0.7401 0.7912 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7770(3) 0.7402(2) 0.7484(2) 0.0307(9) Uani 1 1 d . U . . .
H36A H 0.8247 0.7417 0.8025 0.037 Uiso 1 1 calc R U . . .
C37 C 1.0056(3) 0.8470(2) 0.7447(2) 0.0230(8) Uani 1 1 d . U . . .
C38 C 0.9468(3) 0.9212(2) 0.7488(3) 0.0343(9) Uani 1 1 d . U . . .
H38A H 0.8739 0.9150 0.7255 0.041 Uiso 1 1 calc R U . . .
C39 C 0.9925(3) 1.0042(3) 0.7864(3) 0.0461(11) Uani 1 1 d . U . . .
H39A H 0.9506 1.0542 0.7903 0.055 Uiso 1 1 calc R U . . .
C40 C 1.0978(3) 1.0155(3) 0.8180(3) 0.0422(11) Uani 1 1 d . U . . .
H40A H 1.1290 1.0732 0.8428 0.051 Uiso 1 1 calc R U . . .
C41 C 1.1580(3) 0.9428(3) 0.8138(3) 0.0435(11) Uani 1 1 d . U . . .
H41A H 1.2311 0.9503 0.8352 0.052 Uiso 1 1 calc R U . . .
C42 C 1.1125(3) 0.8583(3) 0.7784(2) 0.0338(9) Uani 1 1 d . U . . .
H42A H 1.1544 0.8078 0.7770 0.041 Uiso 1 1 calc R U . . .
C43 C 1.0045(3) 0.6516(2) 0.7462(2) 0.0255(8) Uani 1 1 d . U . . .
C44 C 1.0210(3) 0.6570(3) 0.8341(2) 0.0345(9) Uani 1 1 d . U . . .
H44A H 1.0052 0.7103 0.8634 0.041 Uiso 1 1 calc R U . . .
C45 C 1.0604(3) 0.5847(3) 0.8786(3) 0.0468(11) Uani 1 1 d . U . . .
H45A H 1.0703 0.5881 0.9383 0.056 Uiso 1 1 calc R U . . .
C46 C 1.0854(3) 0.5081(3) 0.8371(3) 0.0454(11) Uani 1 1 d . U . . .
H46A H 1.1140 0.4592 0.8682 0.055 Uiso 1 1 calc R U . . .
C47 C 1.0690(3) 0.5020(3) 0.7506(3) 0.0379(10) Uani 1 1 d . U . . .
H47A H 1.0863 0.4488 0.7221 0.045 Uiso 1 1 calc R U . . .
C48 C 1.0279(3) 0.5721(2) 0.7047(2) 0.0296(9) Uani 1 1 d . U . . .
H48A H 1.0152 0.5666 0.6448 0.036 Uiso 1 1 calc R U . . .
P5 P 1.05184(7) 0.74470(6) 0.54303(6) 0.0227(2) Uani 1 1 d . U . . .
C49 C 0.9908(3) 0.7397(2) 0.4314(2) 0.0211(7) Uani 1 1 d . U . . .
C50 C 0.8845(3) 0.7289(2) 0.4009(2) 0.0258(8) Uani 1 1 d . U . . .
H50A H 0.8427 0.7194 0.4388 0.031 Uiso 1 1 calc R U . . .
C51 C 0.8384(3) 0.7320(2) 0.3153(2) 0.0289(9) Uani 1 1 d . U . . .
H51A H 0.7651 0.7248 0.2947 0.035 Uiso 1 1 calc R U . . .
C52 C 0.8983(3) 0.7455(2) 0.2602(2) 0.0286(8) Uani 1 1 d . U . . .
H52A H 0.8666 0.7478 0.2015 0.034 Uiso 1 1 calc R U . . .
C53 C 1.0046(3) 0.7557(3) 0.2898(2) 0.0323(9) Uani 1 1 d . U . . .
H53A H 1.0460 0.7641 0.2514 0.039 Uiso 1 1 calc R U . . .
C54 C 1.0508(3) 0.7537(3) 0.3745(2) 0.0314(9) Uani 1 1 d . U . . .
H54A H 1.1240 0.7619 0.3946 0.038 Uiso 1 1 calc R U . . .
C55 C 1.1226(3) 0.8533(3) 0.5686(2) 0.0282(8) Uani 1 1 d . U . . .
C56 C 1.0687(3) 0.9298(3) 0.5823(2) 0.0327(9) Uani 1 1 d . U . . .
H56A H 0.9972 0.9230 0.5803 0.039 Uiso 1 1 calc R U . . .
C57 C 1.1183(4) 1.0150(3) 0.5986(3) 0.0461(11) Uani 1 1 d . U . . .
H57A H 1.0815 1.0664 0.6096 0.055 Uiso 1 1 calc R U . . .
C58 C 1.2207(4) 1.0259(3) 0.5989(3) 0.0518(12) Uani 1 1 d . U . . .
H58A H 1.2545 1.0849 0.6091 0.062 Uiso 1 1 calc R U . . .
C59 C 1.2746(4) 0.9510(3) 0.5842(3) 0.0516(12) Uani 1 1 d . U . . .
H59A H 1.3455 0.9589 0.5847 0.062 Uiso 1 1 calc R U . . .
C60 C 1.2267(3) 0.8646(3) 0.5687(2) 0.0385(10) Uani 1 1 d . U . . .
H60A H 1.2642 0.8136 0.5582 0.046 Uiso 1 1 calc R U . . .
C61 C 1.1423(3) 0.6556(3) 0.5587(2) 0.0267(8) Uani 1 1 d . U . . .
C62 C 1.1236(3) 0.5784(3) 0.5028(3) 0.0346(9) Uani 1 1 d . U . . .
H62A H 1.0690 0.5760 0.4525 0.042 Uiso 1 1 calc R U . . .
C63 C 1.1837(3) 0.5049(3) 0.5198(3) 0.0480(11) Uani 1 1 d . U . . .
H63A H 1.1700 0.4520 0.4811 0.058 Uiso 1 1 calc R U . . .
C64 C 1.2636(3) 0.5075(3) 0.5924(3) 0.0499(12) Uani 1 1 d . U . . .
H64A H 1.3053 0.4568 0.6033 0.060 Uiso 1 1 calc R U . . .
C65 C 1.2829(3) 0.5833(3) 0.6489(3) 0.0518(12) Uani 1 1 d . U . . .
H65A H 1.3374 0.5849 0.6992 0.062 Uiso 1 1 calc R U . . .
C66 C 1.2224(3) 0.6580(3) 0.6325(3) 0.0410(10) Uani 1 1 d . U . . .
H66A H 1.2358 0.7105 0.6716 0.049 Uiso 1 1 calc R 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 C2 1.947(4) . ?
W1 C1 1.955(4) . ?
W1 C3 1.958(4) . ?
W1 P3 2.5569(11) . ?
W1 P1 2.5627(10) . ?
W1 P1' 2.5627(10) . ?
W1 P2 2.5696(11) . ?
C1 O1 1.175(4) . ?
C2 O2 1.180(4) . ?
C3 O3 1.171(4) . ?
C4 C9 1.397(5) . ?
C4 C5 1.403(5) . ?
C4 B1 1.657(5) . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.388(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.395(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 B1 1.654(5) . ?
C10 P1 1.829(3) . ?
C10 P1' 1.829(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
P1 C11 1.863(6) . ?
P1 C14 1.870(4) . ?
C11 C13 1.532(4) . ?
C11 C12 1.534(4) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
P1' C14 1.870(4) . ?
P1' C11' 1.932(11) . ?
C11' C13' 1.533(4) . ?
C11' C12' 1.534(4) . ?
C11' H11B 1.0000 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14 C15 1.534(5) . ?
C14 C16 1.536(5) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
P2 C17 1.824(3) . ?
P2 C21 1.871(4) . ?
P2 C18 1.876(4) . ?
C17 B1 1.667(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.499(5) . ?
C18 C20 1.519(5) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.493(6) . ?
C21 C22 1.507(5) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P3 C24 1.838(4) . ?
P3 C25 1.857(4) . ?
P3 C28 1.870(4) . ?
C24 B1 1.660(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.531(5) . ?
C25 C26 1.545(5) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.523(6) . ?
C28 C29 1.532(5) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 P4 1.582(3) . ?
N1 P5 1.592(3) . ?
P4 C37 1.794(4) . ?
P4 C43 1.800(4) . ?
P4 C31 1.804(4) . ?
C31 C32 1.370(5) . ?
C31 C36 1.389(5) . ?
C32 C33 1.392(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.365(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.365(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.379(5) . ?
C37 C42 1.394(5) . ?
C38 C39 1.378(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.371(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.373(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.387(5) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.396(5) . ?
C43 C48 1.398(5) . ?
C44 C45 1.382(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.373(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.374(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.373(5) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
P5 C49 1.798(3) . ?
P5 C55 1.799(4) . ?
P5 C61 1.808(4) . ?
C49 C50 1.382(4) . ?
C49 C54 1.397(5) . ?
C50 C51 1.385(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.372(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.379(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.370(5) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C60 1.395(5) . ?
C55 C56 1.396(5) . ?
C56 C57 1.377(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.373(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.381(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.384(5) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.381(5) . ?
C61 C66 1.392(5) . ?
C62 C63 1.378(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.379(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.371(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.394(5) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?

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
C2 W1 C1 83.98(16) . . ?
C2 W1 C3 87.12(15) . . ?
C1 W1 C3 88.34(15) . . ?
C2 W1 P3 99.04(11) . . ?
C1 W1 P3 94.02(11) . . ?
C3 W1 P3 173.59(11) . . ?
C2 W1 P1 97.51(11) . . ?
C1 W1 P1 178.15(11) . . ?
C3 W1 P1 92.83(11) . . ?
P3 W1 P1 84.66(4) . . ?
C2 W1 P1' 97.51(11) . . ?
C1 W1 P1' 178.15(11) . . ?
C3 W1 P1' 92.83(11) . . ?
P3 W1 P1' 84.66(4) . . ?
C2 W1 P2 176.58(11) . . ?
C1 W1 P2 93.98(12) . . ?
C3 W1 P2 90.08(11) . . ?
P3 W1 P2 83.81(3) . . ?
P1 W1 P2 84.58(3) . . ?
P1' W1 P2 84.58(3) . . ?
O1 C1 W1 174.9(3) . . ?
O2 C2 W1 173.3(3) . . ?
O3 C3 W1 177.0(3) . . ?
C9 C4 C5 114.6(3) . . ?
C9 C4 B1 124.4(3) . . ?
C5 C4 B1 120.9(3) . . ?
C6 C5 C4 123.4(4) . . ?
C6 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 C4 123.2(4) . . ?
C8 C9 H9A 118.4 . . ?
C4 C9 H9A 118.4 . . ?
B1 C10 P1 116.9(2) . . ?
B1 C10 P1' 116.9(2) . . ?
B1 C10 H10A 108.1 . . ?
P1 C10 H10A 108.1 . . ?
B1 C10 H10B 108.1 . . ?
P1 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C10 P1 C11 96.74(19) . . ?
C10 P1 C14 104.54(16) . . ?
C11 P1 C14 110.2(3) . . ?
C10 P1 W1 113.93(12) . . ?
C11 P1 W1 118.00(16) . . ?
C14 P1 W1 111.78(11) . . ?
C13 C11 C12 111.0(4) . . ?
C13 C11 P1 114.9(4) . . ?
C12 C11 P1 114.9(4) . . ?
C13 C11 H11A 104.9 . . ?
C12 C11 H11A 104.9 . . ?
P1 C11 H11A 104.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 P1' C14 104.54(16) . . ?
C10 P1' C11' 110.8(4) . . ?
C14 P1' C11' 96.5(3) . . ?
C10 P1' W1 113.93(12) . . ?
C14 P1' W1 111.78(11) . . ?
C11' P1' W1 117.2(3) . . ?
C13' C11' C12' 110.9(5) . . ?
C13' C11' P1' 109.5(7) . . ?
C12' C11' P1' 114.1(8) . . ?
C13' C11' H11B 107.4 . . ?
C12' C11' H11B 107.4 . . ?
P1' C11' H11B 107.4 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C15 C14 C16 110.6(3) . . ?
C15 C14 P1' 118.5(2) . . ?
C16 C14 P1' 111.7(3) . . ?
C15 C14 P1 118.5(2) . . ?
C16 C14 P1 111.7(3) . . ?
C15 C14 H14A 104.9 . . ?
C16 C14 H14A 104.9 . . ?
P1 C14 H14A 104.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 P2 C21 102.24(17) . . ?
C17 P2 C18 105.16(17) . . ?
C21 P2 C18 106.16(18) . . ?
C17 P2 W1 112.72(12) . . ?
C21 P2 W1 118.40(13) . . ?
C18 P2 W1 111.00(13) . . ?
B1 C17 P2 117.0(2) . . ?
B1 C17 H17A 108.0 . . ?
P2 C17 H17A 108.0 . . ?
B1 C17 H17B 108.0 . . ?
P2 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 C20 110.6(4) . . ?
C19 C18 P2 116.4(3) . . ?
C20 C18 P2 114.4(3) . . ?
C19 C18 H18A 104.7 . . ?
C20 C18 H18A 104.7 . . ?
P2 C18 H18A 104.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 107.9(4) . . ?
C23 C21 P2 115.3(3) . . ?
C22 C21 P2 117.8(3) . . ?
C23 C21 H21A 104.8 . . ?
C22 C21 H21A 104.8 . . ?
P2 C21 H21A 104.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 P3 C25 104.55(17) . . ?
C24 P3 C28 101.78(19) . . ?
C25 P3 C28 106.74(18) . . ?
C24 P3 W1 113.02(12) . . ?
C25 P3 W1 110.94(12) . . ?
C28 P3 W1 118.56(13) . . ?
B1 C24 P3 117.9(3) . . ?
B1 C24 H24A 107.8 . . ?
P3 C24 H24A 107.8 . . ?
B1 C24 H24B 107.8 . . ?
P3 C24 H24B 107.8 . . ?
H24A C24 H24B 107.2 . . ?
C27 C25 C26 111.2(3) . . ?
C27 C25 P3 111.2(3) . . ?
C26 C25 P3 118.2(3) . . ?
C27 C25 H25A 105.0 . . ?
C26 C25 H25A 105.0 . . ?
P3 C25 H25A 105.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 109.2(3) . . ?
C30 C28 P3 115.6(3) . . ?
C29 C28 P3 116.7(3) . . ?
C30 C28 H28A 104.6 . . ?
C29 C28 H28A 104.6 . . ?
P3 C28 H28A 104.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 B1 C4 106.3(3) . . ?
C10 B1 C24 111.6(3) . . ?
C4 B1 C24 109.6(3) . . ?
C10 B1 C17 110.3(3) . . ?
C4 B1 C17 107.5(3) . . ?
C24 B1 C17 111.4(3) . . ?
P4 N1 P5 139.76(19) . . ?
N1 P4 C37 114.15(16) . . ?
N1 P4 C43 112.58(16) . . ?
C37 P4 C43 107.03(17) . . ?
N1 P4 C31 106.89(16) . . ?
C37 P4 C31 107.52(16) . . ?
C43 P4 C31 108.43(16) . . ?
C32 C31 C36 119.2(3) . . ?
C32 C31 P4 121.1(3) . . ?
C36 C31 P4 119.7(3) . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 H36A 120.1 . . ?
C31 C36 H36A 120.1 . . ?
C38 C37 C42 118.5(3) . . ?
C38 C37 P4 121.3(3) . . ?
C42 C37 P4 119.7(3) . . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 119.6(4) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C37 120.3(4) . . ?
C41 C42 H42A 119.9 . . ?
C37 C42 H42A 119.9 . . ?
C44 C43 C48 118.8(3) . . ?
C44 C43 P4 121.8(3) . . ?
C48 C43 P4 119.4(3) . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 H47A 119.6 . . ?
C46 C47 H47A 119.6 . . ?
C47 C48 C43 120.0(4) . . ?
C47 C48 H48A 120.0 . . ?
C43 C48 H48A 120.0 . . ?
N1 P5 C49 108.29(15) . . ?
N1 P5 C55 113.75(16) . . ?
C49 P5 C55 105.36(16) . . ?
N1 P5 C61 112.75(16) . . ?
C49 P5 C61 107.10(16) . . ?
C55 P5 C61 109.12(17) . . ?
C50 C49 C54 118.9(3) . . ?
C50 C49 P5 121.2(3) . . ?
C54 C49 P5 119.8(3) . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50A 119.8 . . ?
C51 C50 H50A 119.8 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C53 C54 C49 120.3(3) . . ?
C53 C54 H54A 119.8 . . ?
C49 C54 H54A 119.8 . . ?
C60 C55 C56 119.1(4) . . ?
C60 C55 P5 122.5(3) . . ?
C56 C55 P5 118.2(3) . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C58 C57 C56 120.2(4) . . ?
C58 C57 H57A 119.9 . . ?
C56 C57 H57A 119.9 . . ?
C57 C58 C59 119.8(4) . . ?
C57 C58 H58A 120.1 . . ?
C59 C58 H58A 120.1 . . ?
C58 C59 C60 121.0(4) . . ?
C58 C59 H59A 119.5 . . ?
C60 C59 H59A 119.5 . . ?
C59 C60 C55 119.3(4) . . ?
C59 C60 H60A 120.3 . . ?
C55 C60 H60A 120.3 . . ?
C62 C61 C66 119.2(3) . . ?
C62 C61 P5 119.5(3) . . ?
C66 C61 P5 120.7(3) . . ?
C63 C62 C61 120.3(4) . . ?
C63 C62 H62A 119.8 . . ?
C61 C62 H62A 119.8 . . ?
C62 C63 C64 120.5(4) . . ?
C62 C63 H63A 119.7 . . ?
C64 C63 H63A 119.7 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C66 120.0(4) . . ?
C64 C65 H65A 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C61 C66 C65 120.0(4) . . ?
C61 C66 H66A 120.0 . . ?
C65 C66 H66A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C4 C5 C6 -0.1(6) . . . . ?
B1 C4 C5 C6 -176.0(4) . . . . ?
C4 C5 C6 C7 -1.1(6) . . . . ?
C5 C6 C7 C8 1.1(6) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C7 C8 C9 C4 -1.2(6) . . . . ?
C5 C4 C9 C8 1.2(5) . . . . ?
B1 C4 C9 C8 176.9(4) . . . . ?
B1 C10 P1 C11 -154.7(3) . . . . ?
B1 C10 P1 C14 92.3(3) . . . . ?
B1 C10 P1 W1 -30.0(3) . . . . ?
C10 P1 C11 C13 172.2(5) . . . . ?
C14 P1 C11 C13 -79.6(5) . . . . ?
W1 P1 C11 C13 50.5(6) . . . . ?
C10 P1 C11 C12 -57.2(5) . . . . ?
C14 P1 C11 C12 51.0(5) . . . . ?
W1 P1 C11 C12 -178.9(4) . . . . ?
B1 C10 P1' C14 92.3(3) . . . . ?
B1 C10 P1' C11' -164.8(3) . . . . ?
B1 C10 P1' W1 -30.0(3) . . . . ?
C10 P1' C14 C15 24.3(3) . . . . ?
C11' P1' C14 C15 -89.2(4) . . . . ?
W1 P1' C14 C15 148.0(3) . . . . ?
C10 P1' C14 C16 154.6(3) . . . . ?
C11' P1' C14 C16 41.1(4) . . . . ?
W1 P1' C14 C16 -81.7(3) . . . . ?
C10 P1 C14 C15 24.3(3) . . . . ?
C11 P1 C14 C15 -78.7(3) . . . . ?
W1 P1 C14 C15 148.0(3) . . . . ?
C10 P1 C14 C16 154.6(3) . . . . ?
C11 P1 C14 C16 51.6(3) . . . . ?
W1 P1 C14 C16 -81.7(3) . . . . ?
C21 P2 C17 B1 94.2(3) . . . . ?
C18 P2 C17 B1 -155.0(3) . . . . ?
W1 P2 C17 B1 -34.0(3) . . . . ?
C17 P2 C18 C19 -37.1(4) . . . . ?
C21 P2 C18 C19 70.8(4) . . . . ?
W1 P2 C18 C19 -159.3(3) . . . . ?
C17 P2 C18 C20 -168.1(3) . . . . ?
C21 P2 C18 C20 -60.3(4) . . . . ?
W1 P2 C18 C20 69.7(3) . . . . ?
C17 P2 C21 C23 178.5(4) . . . . ?
C18 P2 C21 C23 68.5(4) . . . . ?
W1 P2 C21 C23 -57.0(4) . . . . ?
C17 P2 C21 C22 49.2(4) . . . . ?
C18 P2 C21 C22 -60.8(4) . . . . ?
W1 P2 C21 C22 173.7(3) . . . . ?
C25 P3 C24 B1 -150.7(3) . . . . ?
C28 P3 C24 B1 98.3(3) . . . . ?
W1 P3 C24 B1 -29.9(3) . . . . ?
C24 P3 C25 C27 -164.0(3) . . . . ?
C28 P3 C25 C27 -56.7(3) . . . . ?
W1 P3 C25 C27 73.8(3) . . . . ?
C24 P3 C25 C26 -33.6(4) . . . . ?
C28 P3 C25 C26 73.7(3) . . . . ?
W1 P3 C25 C26 -155.8(3) . . . . ?
C24 P3 C28 C30 -167.7(3) . . . . ?
C25 P3 C28 C30 83.0(4) . . . . ?
W1 P3 C28 C30 -43.0(4) . . . . ?
C24 P3 C28 C29 61.9(3) . . . . ?
C25 P3 C28 C29 -47.4(4) . . . . ?
W1 P3 C28 C29 -173.5(3) . . . . ?
P1 C10 B1 C4 -160.0(2) . . . . ?
P1' C10 B1 C4 -160.0(2) . . . . ?
P1 C10 B1 C24 80.6(3) . . . . ?
P1' C10 B1 C24 80.6(3) . . . . ?
P1 C10 B1 C17 -43.8(4) . . . . ?
P1' C10 B1 C17 -43.8(4) . . . . ?
C9 C4 B1 C10 -95.8(4) . . . . ?
C5 C4 B1 C10 79.7(4) . . . . ?
C9 C4 B1 C24 24.9(5) . . . . ?
C5 C4 B1 C24 -159.6(4) . . . . ?
C9 C4 B1 C17 146.1(3) . . . . ?
C5 C4 B1 C17 -38.4(5) . . . . ?
P3 C24 B1 C10 -43.6(4) . . . . ?
P3 C24 B1 C4 -161.1(3) . . . . ?
P3 C24 B1 C17 80.1(4) . . . . ?
P2 C17 B1 C10 84.2(3) . . . . ?
P2 C17 B1 C4 -160.4(2) . . . . ?
P2 C17 B1 C24 -40.3(4) . . . . ?
P5 N1 P4 C37 47.8(3) . . . . ?
P5 N1 P4 C43 -74.5(3) . . . . ?
P5 N1 P4 C31 166.6(3) . . . . ?
N1 P4 C31 C32 -4.9(4) . . . . ?
C37 P4 C31 C32 118.0(3) . . . . ?
C43 P4 C31 C32 -126.6(3) . . . . ?
N1 P4 C31 C36 175.5(3) . . . . ?
C37 P4 C31 C36 -61.6(3) . . . . ?
C43 P4 C31 C36 53.8(3) . . . . ?
C36 C31 C32 C33 -0.3(6) . . . . ?
P4 C31 C32 C33 -179.9(4) . . . . ?
C31 C32 C33 C34 0.8(7) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C31 0.6(6) . . . . ?
C32 C31 C36 C35 -0.4(6) . . . . ?
P4 C31 C36 C35 179.2(3) . . . . ?
N1 P4 C37 C38 94.7(3) . . . . ?
C43 P4 C37 C38 -140.0(3) . . . . ?
C31 P4 C37 C38 -23.7(3) . . . . ?
N1 P4 C37 C42 -76.5(3) . . . . ?
C43 P4 C37 C42 48.8(3) . . . . ?
C31 P4 C37 C42 165.1(3) . . . . ?
C42 C37 C38 C39 -1.0(6) . . . . ?
P4 C37 C38 C39 -172.2(3) . . . . ?
C37 C38 C39 C40 2.1(7) . . . . ?
C38 C39 C40 C41 -1.3(7) . . . . ?
C39 C40 C41 C42 -0.5(7) . . . . ?
C40 C41 C42 C37 1.7(6) . . . . ?
C38 C37 C42 C41 -0.9(6) . . . . ?
P4 C37 C42 C41 170.5(3) . . . . ?
N1 P4 C43 C44 165.9(3) . . . . ?
C37 P4 C43 C44 39.6(4) . . . . ?
C31 P4 C43 C44 -76.1(3) . . . . ?
N1 P4 C43 C48 -16.4(3) . . . . ?
C37 P4 C43 C48 -142.6(3) . . . . ?
C31 P4 C43 C48 101.7(3) . . . . ?
C48 C43 C44 C45 0.5(6) . . . . ?
P4 C43 C44 C45 178.3(3) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C44 C45 C46 C47 -1.5(7) . . . . ?
C45 C46 C47 C48 0.1(6) . . . . ?
C46 C47 C48 C43 1.6(6) . . . . ?
C44 C43 C48 C47 -1.8(5) . . . . ?
P4 C43 C48 C47 -179.7(3) . . . . ?
P4 N1 P5 C49 -168.4(3) . . . . ?
P4 N1 P5 C55 -51.7(3) . . . . ?
P4 N1 P5 C61 73.2(3) . . . . ?
N1 P5 C49 C50 1.4(3) . . . . ?
C55 P5 C49 C50 -120.7(3) . . . . ?
C61 P5 C49 C50 123.2(3) . . . . ?
N1 P5 C49 C54 176.5(3) . . . . ?
C55 P5 C49 C54 54.4(3) . . . . ?
C61 P5 C49 C54 -61.7(3) . . . . ?
C54 C49 C50 C51 0.0(5) . . . . ?
P5 C49 C50 C51 175.2(3) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C50 C51 C52 C53 0.2(6) . . . . ?
C51 C52 C53 C54 -0.9(6) . . . . ?
C52 C53 C54 C49 1.2(6) . . . . ?
C50 C49 C54 C53 -0.7(5) . . . . ?
P5 C49 C54 C53 -175.9(3) . . . . ?
N1 P5 C55 C60 148.4(3) . . . . ?
C49 P5 C55 C60 -93.2(3) . . . . ?
C61 P5 C55 C60 21.5(4) . . . . ?
N1 P5 C55 C56 -36.7(3) . . . . ?
C49 P5 C55 C56 81.7(3) . . . . ?
C61 P5 C55 C56 -163.5(3) . . . . ?
C60 C55 C56 C57 -2.2(6) . . . . ?
P5 C55 C56 C57 -177.3(3) . . . . ?
C55 C56 C57 C58 2.1(6) . . . . ?
C56 C57 C58 C59 -1.1(6) . . . . ?
C57 C58 C59 C60 0.3(7) . . . . ?
C58 C59 C60 C55 -0.5(6) . . . . ?
C56 C55 C60 C59 1.4(6) . . . . ?
P5 C55 C60 C59 176.3(3) . . . . ?
N1 P5 C61 C62 90.9(3) . . . . ?
C49 P5 C61 C62 -28.2(3) . . . . ?
C55 P5 C61 C62 -141.7(3) . . . . ?
N1 P5 C61 C66 -80.1(3) . . . . ?
C49 P5 C61 C66 160.9(3) . . . . ?
C55 P5 C61 C66 47.4(4) . . . . ?
C66 C61 C62 C63 -0.3(6) . . . . ?
P5 C61 C62 C63 -171.3(3) . . . . ?
C61 C62 C63 C64 -0.3(7) . . . . ?
C62 C63 C64 C65 0.8(7) . . . . ?
C63 C64 C65 C66 -0.7(7) . . . . ?
C62 C61 C66 C65 0.4(6) . . . . ?
P5 C61 C66 C65 171.4(3) . . . . ?
C64 C65 C66 C61 0.0(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33A O2 0.95 2.55 3.225(5) 127.7 .
C51 H51A O2 0.95 2.75 3.388(5) 125.6 .

_refine_diff_density_max         1.526
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.116

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_16178z
_database_code_depnum_ccdc_archive 'CCDC 1824317'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            16178z
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H53 B Cr Mo O6 P3, C36 H30 N P2'
_chemical_formula_sum            'C69 H83 B Cr Mo N O6 P5'
_chemical_formula_weight         1335.96

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'
B B 0.0013 0.0007 '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'
Cr Cr 0.3209 0.6236 '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'

_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                   12.036(5)
_cell_length_b                   14.602(6)
_cell_length_c                   20.034(8)
_cell_angle_alpha                100.817(5)
_cell_angle_beta                 100.202(5)
_cell_angle_gamma                95.829(5)
_cell_volume                     3370(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   0.6756
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2012/1 (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester University'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39756
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.434
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15296
_reflns_number_gt                11055
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0369P)²+1.4660P] 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         15296
_refine_ls_number_parameters     784
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.27720(2) 0.27814(2) 0.76282(2) 0.02336(7) Uani 1 1 d . . . . .
C1 C 0.3495(2) 0.2946(2) 0.86070(16) 0.0312(7) Uani 1 1 d . . . . .
O1 O 0.38770(19) 0.29328(16) 0.91838(11) 0.0441(6) Uani 1 1 d . . . . .
C2 C 0.3332(3) 0.1557(2) 0.75331(15) 0.0336(7) Uani 1 1 d . . . . .
O2 O 0.3683(2) 0.08383(15) 0.75178(12) 0.0512(6) Uani 1 1 d . . . . .
C3 C 0.1403(3) 0.2243(2) 0.78976(15) 0.0320(7) Uani 1 1 d . . . . .
O3 O 0.06063(18) 0.19239(15) 0.80826(12) 0.0455(6) Uani 1 1 d . . . . .
B1 B 0.2661(3) 0.4355(2) 0.63086(16) 0.0237(7) Uani 1 1 d . . . . .
C4 C 0.3953(2) 0.40350(19) 0.64214(13) 0.0249(6) Uani 1 1 d . . . . .
H4A H 0.4506 0.4589 0.6429 0.030 Uiso 1 1 calc R U . . .
H4B H 0.3985 0.3551 0.6009 0.030 Uiso 1 1 calc R U . . .
P1 P 0.44455(6) 0.35657(5) 0.71992(4) 0.02424(16) Uani 1 1 d . . . . .
C5 C 0.5348(2) 0.4632(2) 0.77855(14) 0.0304(6) Uani 1 1 d D . . . .
H5A H 0.4847 0.5137 0.7781 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6408(3) 0.5027(2) 0.75472(17) 0.0426(8) Uani 1 1 d D . . . .
H6A H 0.6697 0.5661 0.7823 0.064 Uiso 1 1 calc R U . . .
H6B H 0.6205 0.5053 0.7056 0.064 Uiso 1 1 calc R U . . .
H6C H 0.6998 0.4617 0.7610 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5665(3) 0.4582(2) 0.85506(15) 0.0424(8) Uani 1 1 d D . . . .
H7A H 0.5981 0.5211 0.8828 0.064 Uiso 1 1 calc R U . . .
H7B H 0.6235 0.4153 0.8608 0.064 Uiso 1 1 calc R U . . .
H7C H 0.4983 0.4349 0.8706 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5445(2) 0.2708(2) 0.69519(15) 0.0318(7) Uani 1 1 d D . . . .
H8A H 0.4944 0.2102 0.6720 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6168(3) 0.2922(2) 0.64308(18) 0.0474(9) Uani 1 1 d D . . . .
H9A H 0.6562 0.2382 0.6294 0.071 Uiso 1 1 calc R U . . .
H9B H 0.6732 0.3479 0.6644 0.071 Uiso 1 1 calc R U . . .
H9C H 0.5675 0.3040 0.6020 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6191(3) 0.2497(2) 0.75924(16) 0.0437(8) Uani 1 1 d D . . . .
H10A H 0.6512 0.1916 0.7459 0.066 Uiso 1 1 calc R U . . .
H10B H 0.5727 0.2422 0.7939 0.066 Uiso 1 1 calc R U . . .
H10C H 0.6811 0.3019 0.7788 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1592(2) 0.34609(18) 0.60140(14) 0.0266(6) Uani 1 1 d . . . . .
H11A H 0.1462 0.3306 0.5501 0.032 Uiso 1 1 calc R U . . .
H11B H 0.0889 0.3674 0.6143 0.032 Uiso 1 1 calc R U . . .
P2 P 0.18202(7) 0.23924(5) 0.63340(4) 0.02839(17) Uani 1 1 d . . . . .
C12 C 0.2674(3) 0.1789(2) 0.57307(15) 0.0378(7) Uani 1 1 d D . . . .
H12A H 0.3486 0.2055 0.5942 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2484(3) 0.1977(2) 0.49962(16) 0.0510(9) Uani 1 1 d D . . . .
H13A H 0.3000 0.1653 0.4737 0.077 Uiso 1 1 calc R U . . .
H13B H 0.2639 0.2656 0.5020 0.077 Uiso 1 1 calc R U . . .
H13C H 0.1693 0.1744 0.4761 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2611(4) 0.0731(2) 0.56965(19) 0.0611(11) Uani 1 1 d D . . . .
H14A H 0.3206 0.0488 0.5465 0.092 Uiso 1 1 calc R U . . .
H14B H 0.1861 0.0414 0.5435 0.092 Uiso 1 1 calc R U . . .
H14C H 0.2725 0.0612 0.6168 0.092 Uiso 1 1 calc R U . . .
C15 C 0.0391(3) 0.1654(2) 0.60884(19) 0.0514(9) Uani 0.607(7) 1 d D U P A 1
H15A H -0.0081 0.2036 0.6365 0.062 Uiso 0.607(7) 1 calc R U P A 1
C16 C -0.0243(5) 0.1537(4) 0.5362(3) 0.0501(18) Uani 0.607(7) 1 d D U P A 1
H16A H 0.0119 0.1120 0.5049 0.075 Uiso 0.607(7) 1 calc R U P A 1
H16B H -0.0231 0.2152 0.5233 0.075 Uiso 0.607(7) 1 calc R U P A 1
H16C H -0.1034 0.1261 0.5326 0.075 Uiso 0.607(7) 1 calc R U P A 1
C17 C 0.033(2) 0.0716(14) 0.6359(15) 0.071(3) Uani 0.607(7) 1 d D U P A 1
H17A H 0.0362 0.0189 0.5982 0.107 Uiso 0.607(7) 1 calc R U P A 1
H17B H -0.0381 0.0612 0.6523 0.107 Uiso 0.607(7) 1 calc R U P A 1
H17C H 0.0980 0.0758 0.6742 0.107 Uiso 0.607(7) 1 calc R U P A 1
C15' C 0.0391(3) 0.1654(2) 0.60884(19) 0.0514(9) Uani 0.393(7) 1 d D U P A 2
H15B H 0.0255 0.1423 0.5574 0.062 Uiso 0.393(7) 1 calc R U P A 2
C16' C -0.0643(6) 0.2102(6) 0.6227(6) 0.072(4) Uani 0.393(7) 1 d D U P A 2
H16D H -0.1334 0.1655 0.6012 0.108 Uiso 0.393(7) 1 calc R U P A 2
H16E H -0.0667 0.2667 0.6030 0.108 Uiso 0.393(7) 1 calc R U P A 2
H16F H -0.0601 0.2276 0.6728 0.108 Uiso 0.393(7) 1 calc R U P A 2
C17' C 0.049(4) 0.076(2) 0.641(2) 0.071(3) Uani 0.393(7) 1 d D U P A 2
H17D H 0.0581 0.0943 0.6911 0.107 Uiso 0.393(7) 1 calc R U P A 2
H17E H 0.1148 0.0476 0.6289 0.107 Uiso 0.393(7) 1 calc R U P A 2
H17F H -0.0206 0.0310 0.6217 0.107 Uiso 0.393(7) 1 calc R U P A 2
C18 C 0.2455(2) 0.50141(18) 0.70273(13) 0.0230(6) Uani 1 1 d . . . . .
H18A H 0.1840 0.5390 0.6900 0.028 Uiso 1 1 calc R U . . .
H18B H 0.3158 0.5462 0.7237 0.028 Uiso 1 1 calc R U . . .
P3 P 0.20765(6) 0.43992(5) 0.76941(4) 0.02298(15) Uani 1 1 d . . . . .
C19 C 0.0481(2) 0.4295(2) 0.75684(15) 0.0311(7) Uani 1 1 d D . . . .
H19A H 0.0190 0.3678 0.7240 0.037 Uiso 1 1 calc R U . . .
C20 C -0.0110(3) 0.5025(2) 0.72313(17) 0.0404(8) Uani 1 1 d D . . . .
H20A H -0.0933 0.4901 0.7208 0.061 Uiso 1 1 calc R U . . .
H20B H 0.0038 0.4982 0.6762 0.061 Uiso 1 1 calc R U . . .
H20C H 0.0187 0.5658 0.7509 0.061 Uiso 1 1 calc R U . . .
C21 C 0.0067(3) 0.4205(2) 0.82392(17) 0.0435(8) Uani 1 1 d D . . . .
H21A H -0.0750 0.3968 0.8128 0.065 Uiso 1 1 calc R U . . .
H21B H 0.0200 0.4824 0.8554 0.065 Uiso 1 1 calc R U . . .
H21C H 0.0486 0.3767 0.8463 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2676(2) 0.53308(18) 0.84933(13) 0.0278(6) Uani 1 1 d D . . . .
H22A H 0.3504 0.5464 0.8484 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2239(3) 0.62871(19) 0.85036(15) 0.0345(7) Uani 1 1 d D . . . .
H23A H 0.2723 0.6764 0.8882 0.052 Uiso 1 1 calc R U . . .
H23B H 0.1452 0.6234 0.8575 0.052 Uiso 1 1 calc R U . . .
H23C H 0.2264 0.6472 0.8060 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2660(3) 0.5040(2) 0.91874(15) 0.0419(8) Uani 1 1 d D . . . .
H24A H 0.3247 0.5454 0.9550 0.063 Uiso 1 1 calc R U . . .
H24B H 0.2812 0.4387 0.9150 0.063 Uiso 1 1 calc R U . . .
H24C H 0.1909 0.5092 0.9306 0.063 Uiso 1 1 calc R U . . .
Cr1 Cr 0.31261(4) 0.64541(3) 0.55857(2) 0.02777(11) Uani 1 1 d . . . . .
C25 C 0.4647(3) 0.6643(3) 0.5890(3) 0.0874(16) Uani 1 1 d . . . . .
O4 O 0.5615(3) 0.6754(3) 0.6114(3) 0.183(3) Uani 1 1 d . . . . .
C26 C 0.3062(3) 0.7077(2) 0.64573(17) 0.0431(8) Uani 1 1 d . . . . .
O5 O 0.3055(2) 0.74985(19) 0.70117(13) 0.0714(8) Uani 1 1 d . . . . .
C27 C 0.3223(4) 0.7605(2) 0.53547(18) 0.0604(11) Uani 1 1 d . . . . .
O6 O 0.3294(3) 0.83374(19) 0.52102(15) 0.1045(13) Uani 1 1 d . . . . .
C28 C 0.2522(2) 0.49498(18) 0.56824(13) 0.0234(6) Uani 1 1 d . . . . .
C29 C 0.1585(2) 0.54565(19) 0.55552(14) 0.0272(6) Uani 1 1 d . . . . .
H29A H 0.1080 0.5500 0.5871 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1366(2) 0.5894(2) 0.49917(15) 0.0313(7) Uani 1 1 d . . . . .
H30A H 0.0715 0.6209 0.4922 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2124(2) 0.5863(2) 0.45260(15) 0.0335(7) Uani 1 1 d . . . . .
H31A H 0.1993 0.6166 0.4145 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3063(3) 0.5385(2) 0.46299(14) 0.0313(7) Uani 1 1 d . . . . .
H32A H 0.3572 0.5352 0.4316 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3254(2) 0.49492(19) 0.52048(14) 0.0277(6) Uani 1 1 d . . . . .
H33A H 0.3909 0.4640 0.5273 0.033 Uiso 1 1 calc R U . . .
N1 N 0.87155(19) 0.94688(15) 0.83718(12) 0.0279(5) Uani 1 1 d . . . . .
P4 P 0.74227(6) 0.96349(5) 0.82576(4) 0.02496(16) Uani 1 1 d . . . . .
P5 P 0.94612(6) 0.86367(5) 0.83766(4) 0.02331(15) Uani 1 1 d . . . . .
C34 C 0.6860(3) 0.97012(19) 0.73779(15) 0.0313(7) Uani 1 1 d . . . . .
C35 C 0.7603(3) 0.9898(2) 0.69572(16) 0.0458(8) Uani 1 1 d . . . . .
H35A H 0.8401 0.9927 0.7112 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7169(4) 1.0054(3) 0.63021(18) 0.0625(11) Uani 1 1 d . . . . .
H36A H 0.7675 1.0183 0.6007 0.075 Uiso 1 1 calc R U . . .
C37 C 0.6024(4) 1.0023(3) 0.60796(18) 0.0654(12) Uani 1 1 d . . . . .
H37A H 0.5740 1.0138 0.5634 0.078 Uiso 1 1 calc R U . . .
C38 C 0.5284(4) 0.9828(3) 0.64942(18) 0.0628(11) Uani 1 1 d . . . . .
H38A H 0.4487 0.9802 0.6335 0.075 Uiso 1 1 calc R U . . .
C39 C 0.5690(3) 0.9667(2) 0.71410(17) 0.0453(8) Uani 1 1 d . . . . .
H39A H 0.5173 0.9533 0.7429 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6483(2) 0.8776(2) 0.85064(16) 0.0308(7) Uani 1 1 d . . . . .
C41 C 0.6510(3) 0.8838(2) 0.92109(17) 0.0389(8) Uani 1 1 d . . . . .
H41A H 0.6930 0.9370 0.9539 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5922(3) 0.8122(3) 0.9434(2) 0.0538(10) Uani 1 1 d . . . . .
H42A H 0.5945 0.8160 0.9915 0.065 Uiso 1 1 calc R U . . .
C43 C 0.5309(3) 0.7362(3) 0.8957(3) 0.0607(11) Uani 1 1 d . . . . .
H43A H 0.4913 0.6871 0.9111 0.073 Uiso 1 1 calc R U . . .
C44 C 0.5259(3) 0.7299(2) 0.8262(2) 0.0563(10) Uani 1 1 d . . . . .
H44A H 0.4817 0.6773 0.7937 0.068 Uiso 1 1 calc R U . . .
C45 C 0.5851(3) 0.8001(2) 0.80331(19) 0.0423(8) Uani 1 1 d . . . . .
H45A H 0.5826 0.7952 0.7551 0.051 Uiso 1 1 calc R U . . .
C46 C 0.7358(2) 1.07699(19) 0.87737(14) 0.0271(6) Uani 1 1 d . . . . .
C47 C 0.8332(3) 1.1417(2) 0.90146(17) 0.0422(8) Uani 1 1 d . . . . .
H47A H 0.9047 1.1244 0.8940 0.051 Uiso 1 1 calc R U . . .
C48 C 0.8268(3) 1.2322(2) 0.9366(2) 0.0593(10) Uani 1 1 d . . . . .
H48A H 0.8939 1.2767 0.9532 0.071 Uiso 1 1 calc R U . . .
C49 C 0.7236(4) 1.2568(3) 0.94722(17) 0.0571(11) Uani 1 1 d . . . . .
H49A H 0.7197 1.3185 0.9714 0.068 Uiso 1 1 calc R U . . .
C50 C 0.6261(3) 1.1937(3) 0.92337(17) 0.0500(10) Uani 1 1 d . . . . .
H50A H 0.5550 1.2116 0.9311 0.060 Uiso 1 1 calc R U . . .
C51 C 0.6312(3) 1.1033(2) 0.88775(16) 0.0396(8) Uani 1 1 d . . . . .
H51A H 0.5634 1.0596 0.8706 0.048 Uiso 1 1 calc R U . . .
C52 C 0.9114(2) 0.78780(18) 0.89448(14) 0.0249(6) Uani 1 1 d . . . . .
C53 C 0.9043(3) 0.8301(2) 0.96173(15) 0.0339(7) Uani 1 1 d . . . . .
H53A H 0.9190 0.8967 0.9763 0.041 Uiso 1 1 calc R U . . .
C54 C 0.8759(3) 0.7756(2) 1.00729(17) 0.0450(8) Uani 1 1 d . . . . .
H54A H 0.8706 0.8048 1.0530 0.054 Uiso 1 1 calc R U . . .
C55 C 0.8553(3) 0.6791(2) 0.98648(18) 0.0449(8) Uani 1 1 d . . . . .
H55A H 0.8350 0.6419 1.0177 0.054 Uiso 1 1 calc R U . . .
C56 C 0.8640(3) 0.6362(2) 0.92075(18) 0.0457(8) Uani 1 1 d . . . . .
H56A H 0.8503 0.5695 0.9069 0.055 Uiso 1 1 calc R U . . .
C57 C 0.8927(2) 0.6901(2) 0.87467(16) 0.0342(7) Uani 1 1 d . . . . .
H57A H 0.8996 0.6602 0.8295 0.041 Uiso 1 1 calc R U . . .
C58 C 0.9371(2) 0.79159(19) 0.75269(14) 0.0267(6) Uani 1 1 d . . . . .
C59 C 0.8343(3) 0.7382(2) 0.71787(16) 0.0384(7) Uani 1 1 d . . . . .
H59A H 0.7699 0.7385 0.7393 0.046 Uiso 1 1 calc R U . . .
C60 C 0.8253(3) 0.6843(2) 0.65178(17) 0.0452(8) Uani 1 1 d . . . . .
H60A H 0.7548 0.6475 0.6283 0.054 Uiso 1 1 calc R U . . .
C61 C 0.9172(3) 0.6838(2) 0.62025(16) 0.0436(8) Uani 1 1 d . . . . .
H61A H 0.9103 0.6463 0.5751 0.052 Uiso 1 1 calc R U . . .
C62 C 1.0190(3) 0.7370(2) 0.65354(17) 0.0481(9) Uani 1 1 d . . . . .
H62A H 1.0822 0.7374 0.6311 0.058 Uiso 1 1 calc R U . . .
C63 C 1.0302(3) 0.7907(2) 0.72050(16) 0.0382(7) Uani 1 1 d . . . . .
H63A H 1.1014 0.8266 0.7440 0.046 Uiso 1 1 calc R U . . .
C64 C 1.0926(2) 0.91438(18) 0.86888(13) 0.0235(6) Uani 1 1 d . . . . .
C65 C 1.1706(2) 0.8629(2) 0.90006(15) 0.0316(7) Uani 1 1 d . . . . .
H65A H 1.1451 0.8035 0.9089 0.038 Uiso 1 1 calc R U . . .
C66 C 1.2855(3) 0.8988(2) 0.91805(17) 0.0398(8) Uani 1 1 d . . . . .
H66A H 1.3392 0.8635 0.9383 0.048 Uiso 1 1 calc R U . . .
C67 C 1.3213(3) 0.9857(2) 0.90639(16) 0.0406(8) Uani 1 1 d . . . . .
H67A H 1.4001 1.0102 0.9189 0.049 Uiso 1 1 calc R U . . .
C68 C 1.2445(3) 1.0381(2) 0.87674(17) 0.0398(8) Uani 1 1 d . . . . .
H68A H 1.2703 1.0984 0.8695 0.048 Uiso 1 1 calc R U . . .
C69 C 1.1298(3) 1.0022(2) 0.85769(15) 0.0329(7) Uani 1 1 d . . . . .
H69A H 1.0767 1.0377 0.8370 0.039 Uiso 1 1 calc R 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
Mo1 C1 1.959(3) . ?
Mo1 C3 1.959(3) . ?
Mo1 C2 1.962(3) . ?
Mo1 P2 2.5731(12) . ?
Mo1 P1 2.5732(10) . ?
Mo1 P3 2.5734(11) . ?
C1 O1 1.170(3) . ?
C2 O2 1.167(3) . ?
C3 O3 1.172(3) . ?
B1 C18 1.648(4) . ?
B1 C28 1.649(4) . ?
B1 C4 1.658(4) . ?
B1 C11 1.677(4) . ?
C4 P1 1.845(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
P1 C5 1.871(3) . ?
P1 C8 1.882(3) . ?
C5 C7 1.530(4) . ?
C5 C6 1.535(4) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.528(4) . ?
C8 C10 1.531(4) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 P2 1.822(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
P2 C15' 1.868(3) . ?
P2 C15 1.868(3) . ?
P2 C12 1.875(3) . ?
C12 C14 1.528(4) . ?
C12 C13 1.529(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.488(6) . ?
C15 C17 1.566(10) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15' C16' 1.508(8) . ?
C15' C17' 1.557(12) . ?
C15' H15B 1.0001 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 P3 1.839(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
P3 C22 1.873(3) . ?
P3 C19 1.878(3) . ?
C19 C20 1.533(4) . ?
C19 C21 1.537(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.531(4) . ?
C22 C23 1.539(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cr1 C25 1.799(4) . ?
Cr1 C27 1.823(4) . ?
Cr1 C26 1.830(4) . ?
Cr1 C31 2.214(3) . ?
Cr1 C32 2.216(3) . ?
Cr1 C33 2.217(3) . ?
Cr1 C29 2.224(3) . ?
Cr1 C30 2.228(3) . ?
Cr1 C28 2.297(3) . ?
C25 O4 1.155(5) . ?
C26 O5 1.166(4) . ?
C27 O6 1.158(4) . ?
C28 C33 1.410(4) . ?
C28 C29 1.423(4) . ?
C29 C30 1.397(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.414(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.413(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
N1 P4 1.582(2) . ?
N1 P5 1.583(2) . ?
P4 C34 1.797(3) . ?
P4 C46 1.798(3) . ?
P4 C40 1.802(3) . ?
P5 C64 1.794(3) . ?
P5 C52 1.801(3) . ?
P5 C58 1.805(3) . ?
C34 C35 1.377(4) . ?
C34 C39 1.397(4) . ?
C35 C36 1.393(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.365(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.365(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.373(5) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.388(4) . ?
C40 C41 1.392(4) . ?
C41 C42 1.389(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.369(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.367(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.383(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.379(4) . ?
C46 C51 1.392(4) . ?
C47 C48 1.392(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.369(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.368(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.391(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.391(4) . ?
C52 C53 1.394(4) . ?
C53 C54 1.382(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.376(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.375(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.386(4) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C59 1.385(4) . ?
C58 C63 1.389(4) . ?
C59 C60 1.387(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.367(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.369(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.397(4) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C69 1.387(4) . ?
C64 C65 1.396(4) . ?
C65 C66 1.386(4) . ?
C65 H65A 0.9500 . ?
C66 C67 1.374(4) . ?
C66 H66A 0.9500 . ?
C67 C68 1.383(4) . ?
C67 H67A 0.9500 . ?
C68 C69 1.385(4) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?

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 C3 85.53(12) . . ?
C1 Mo1 C2 84.22(12) . . ?
C3 Mo1 C2 90.30(12) . . ?
C1 Mo1 P2 174.44(8) . . ?
C3 Mo1 P2 92.54(9) . . ?
C2 Mo1 P2 90.59(9) . . ?
C1 Mo1 P1 98.64(9) . . ?
C3 Mo1 P1 174.56(8) . . ?
C2 Mo1 P1 93.58(9) . . ?
P2 Mo1 P1 83.62(3) . . ?
C1 Mo1 P3 97.93(8) . . ?
C3 Mo1 P3 92.04(8) . . ?
C2 Mo1 P3 176.93(8) . . ?
P2 Mo1 P3 87.34(3) . . ?
P1 Mo1 P3 83.95(3) . . ?
O1 C1 Mo1 171.9(3) . . ?
O2 C2 Mo1 176.1(3) . . ?
O3 C3 Mo1 177.6(3) . . ?
C18 B1 C28 109.6(2) . . ?
C18 B1 C4 110.9(2) . . ?
C28 B1 C4 109.0(2) . . ?
C18 B1 C11 109.7(2) . . ?
C28 B1 C11 102.6(2) . . ?
C4 B1 C11 114.7(2) . . ?
B1 C4 P1 118.15(18) . . ?
B1 C4 H4A 107.8 . . ?
P1 C4 H4A 107.8 . . ?
B1 C4 H4B 107.8 . . ?
P1 C4 H4B 107.8 . . ?
H4A C4 H4B 107.1 . . ?
C4 P1 C5 101.06(13) . . ?
C4 P1 C8 106.40(12) . . ?
C5 P1 C8 106.66(14) . . ?
C4 P1 Mo1 111.88(9) . . ?
C5 P1 Mo1 118.02(9) . . ?
C8 P1 Mo1 111.75(10) . . ?
C7 C5 C6 109.6(2) . . ?
C7 C5 P1 115.7(2) . . ?
C6 C5 P1 116.8(2) . . ?
C7 C5 H5A 104.4 . . ?
C6 C5 H5A 104.4 . . ?
P1 C5 H5A 104.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 110.6(2) . . ?
C9 C8 P1 117.6(2) . . ?
C10 C8 P1 111.6(2) . . ?
C9 C8 H8A 105.4 . . ?
C10 C8 H8A 105.4 . . ?
P1 C8 H8A 105.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B1 C11 P2 115.14(18) . . ?
B1 C11 H11A 108.5 . . ?
P2 C11 H11A 108.5 . . ?
B1 C11 H11B 108.5 . . ?
P2 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 P2 C15' 104.58(14) . . ?
C11 P2 C15 104.58(14) . . ?
C11 P2 C12 102.89(13) . . ?
C15' P2 C12 104.39(16) . . ?
C15 P2 C12 104.39(16) . . ?
C11 P2 Mo1 111.14(9) . . ?
C15' P2 Mo1 116.80(12) . . ?
C15 P2 Mo1 116.80(12) . . ?
C12 P2 Mo1 115.57(10) . . ?
C14 C12 C13 109.7(3) . . ?
C14 C12 P2 113.8(2) . . ?
C13 C12 P2 116.8(2) . . ?
C14 C12 H12A 105.2 . . ?
C13 C12 H12A 105.2 . . ?
P2 C12 H12A 105.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 113.0(12) . . ?
C16 C15 P2 117.4(3) . . ?
C17 C15 P2 114.8(11) . . ?
C16 C15 H15A 103.0 . . ?
C17 C15 H15A 103.0 . . ?
P2 C15 H15A 103.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16' C15' C17' 111.7(15) . . ?
C16' C15' P2 119.1(4) . . ?
C17' C15' P2 107.8(17) . . ?
C16' C15' H15B 105.8 . . ?
C17' C15' H15B 105.8 . . ?
P2 C15' H15B 105.8 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
B1 C18 P3 116.91(18) . . ?
B1 C18 H18A 108.1 . . ?
P3 C18 H18A 108.1 . . ?
B1 C18 H18B 108.1 . . ?
P3 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C18 P3 C22 100.11(12) . . ?
C18 P3 C19 105.47(12) . . ?
C22 P3 C19 107.06(13) . . ?
C18 P3 Mo1 113.58(9) . . ?
C22 P3 Mo1 117.69(9) . . ?
C19 P3 Mo1 111.69(9) . . ?
C20 C19 C21 110.5(2) . . ?
C20 C19 P3 117.8(2) . . ?
C21 C19 P3 111.8(2) . . ?
C20 C19 H19A 105.2 . . ?
C21 C19 H19A 105.2 . . ?
P3 C19 H19A 105.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.0(2) . . ?
C24 C22 P3 116.2(2) . . ?
C23 C22 P3 115.57(19) . . ?
C24 C22 H22A 104.5 . . ?
C23 C22 H22A 104.5 . . ?
P3 C22 H22A 104.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 Cr1 C27 89.2(2) . . ?
C25 Cr1 C26 85.53(19) . . ?
C27 Cr1 C26 86.55(16) . . ?
C25 Cr1 C31 129.25(18) . . ?
C27 Cr1 C31 87.91(14) . . ?
C26 Cr1 C31 144.68(13) . . ?
C25 Cr1 C32 97.76(16) . . ?
C27 Cr1 C32 107.47(14) . . ?
C26 Cr1 C32 165.58(13) . . ?
C31 Cr1 C32 36.65(10) . . ?
C25 Cr1 C33 88.05(15) . . ?
C27 Cr1 C33 143.37(14) . . ?
C26 Cr1 C33 129.55(13) . . ?
C31 Cr1 C33 66.33(11) . . ?
C32 Cr1 C33 37.16(10) . . ?
C25 Cr1 C29 141.28(19) . . ?
C27 Cr1 C29 129.18(16) . . ?
C26 Cr1 C29 90.98(13) . . ?
C31 Cr1 C29 66.24(10) . . ?
C32 Cr1 C29 77.63(11) . . ?
C33 Cr1 C29 64.94(10) . . ?
C25 Cr1 C30 163.75(16) . . ?
C27 Cr1 C30 97.70(15) . . ?
C26 Cr1 C30 109.48(13) . . ?
C31 Cr1 C30 37.12(10) . . ?
C32 Cr1 C30 66.15(11) . . ?
C33 Cr1 C30 77.64(11) . . ?
C29 Cr1 C30 36.58(10) . . ?
C25 Cr1 C28 105.90(17) . . ?
C27 Cr1 C28 164.32(15) . . ?
C26 Cr1 C28 98.77(13) . . ?
C31 Cr1 C28 79.20(10) . . ?
C32 Cr1 C28 66.81(10) . . ?
C33 Cr1 C28 36.36(9) . . ?
C29 Cr1 C28 36.64(9) . . ?
C30 Cr1 C28 66.62(10) . . ?
O4 C25 Cr1 176.9(6) . . ?
O5 C26 Cr1 177.5(3) . . ?
O6 C27 Cr1 179.5(4) . . ?
C33 C28 C29 114.6(2) . . ?
C33 C28 B1 123.9(2) . . ?
C29 C28 B1 121.4(2) . . ?
C33 C28 Cr1 68.74(15) . . ?
C29 C28 Cr1 68.88(15) . . ?
B1 C28 Cr1 135.58(18) . . ?
C30 C29 C28 123.6(3) . . ?
C30 C29 Cr1 71.88(16) . . ?
C28 C29 Cr1 74.48(16) . . ?
C30 C29 H29A 118.2 . . ?
C28 C29 H29A 118.2 . . ?
Cr1 C29 H29A 127.8 . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 Cr1 71.54(16) . . ?
C31 C30 Cr1 70.90(17) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
Cr1 C30 H30A 129.5 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 Cr1 71.76(17) . . ?
C30 C31 Cr1 71.98(17) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
Cr1 C31 H31A 128.2 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 Cr1 71.59(17) . . ?
C33 C32 Cr1 71.45(16) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
Cr1 C32 H32A 129.0 . . ?
C28 C33 C32 123.4(3) . . ?
C28 C33 Cr1 74.90(15) . . ?
C32 C33 Cr1 71.39(16) . . ?
C28 C33 H33A 118.3 . . ?
C32 C33 H33A 118.3 . . ?
Cr1 C33 H33A 127.7 . . ?
P4 N1 P5 140.09(15) . . ?
N1 P4 C34 112.40(13) . . ?
N1 P4 C46 107.52(13) . . ?
C34 P4 C46 105.53(13) . . ?
N1 P4 C40 114.60(12) . . ?
C34 P4 C40 108.48(14) . . ?
C46 P4 C40 107.82(14) . . ?
N1 P5 C64 108.00(13) . . ?
N1 P5 C52 112.97(12) . . ?
C64 P5 C52 107.15(12) . . ?
N1 P5 C58 113.35(13) . . ?
C64 P5 C58 106.79(13) . . ?
C52 P5 C58 108.22(13) . . ?
C35 C34 C39 119.4(3) . . ?
C35 C34 P4 119.2(2) . . ?
C39 C34 P4 121.0(2) . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C37 C38 C39 120.0(4) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C34 120.3(3) . . ?
C38 C39 H39A 119.8 . . ?
C34 C39 H39A 119.8 . . ?
C45 C40 C41 119.2(3) . . ?
C45 C40 P4 122.4(2) . . ?
C41 C40 P4 117.9(2) . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C40 120.1(3) . . ?
C44 C45 H45A 119.9 . . ?
C40 C45 H45A 119.9 . . ?
C47 C46 C51 119.5(3) . . ?
C47 C46 P4 120.0(2) . . ?
C51 C46 P4 120.2(2) . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C49 C48 C47 119.8(4) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49A 119.6 . . ?
C48 C49 H49A 119.6 . . ?
C49 C50 C51 119.9(3) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 C46 119.8(3) . . ?
C50 C51 H51A 120.1 . . ?
C46 C51 H51A 120.1 . . ?
C57 C52 C53 119.0(3) . . ?
C57 C52 P5 123.3(2) . . ?
C53 C52 P5 117.7(2) . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53A 119.8 . . ?
C52 C53 H53A 119.8 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55A 119.8 . . ?
C54 C55 H55A 119.8 . . ?
C55 C56 C57 120.1(3) . . ?
C55 C56 H56A 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C56 C57 C52 120.1(3) . . ?
C56 C57 H57A 119.9 . . ?
C52 C57 H57A 119.9 . . ?
C59 C58 C63 119.2(3) . . ?
C59 C58 P5 119.4(2) . . ?
C63 C58 P5 121.3(2) . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 H60A 119.7 . . ?
C59 C60 H60A 119.7 . . ?
C60 C61 C62 120.2(3) . . ?
C60 C61 H61A 119.9 . . ?
C62 C61 H61A 119.9 . . ?
C61 C62 C63 120.1(3) . . ?
C61 C62 H62A 119.9 . . ?
C63 C62 H62A 119.9 . . ?
C58 C63 C62 119.9(3) . . ?
C58 C63 H63A 120.1 . . ?
C62 C63 H63A 120.1 . . ?
C69 C64 C65 119.9(3) . . ?
C69 C64 P5 119.8(2) . . ?
C65 C64 P5 120.1(2) . . ?
C66 C65 C64 119.8(3) . . ?
C66 C65 H65A 120.1 . . ?
C64 C65 H65A 120.1 . . ?
C67 C66 C65 119.7(3) . . ?
C67 C66 H66A 120.2 . . ?
C65 C66 H66A 120.2 . . ?
C66 C67 C68 121.0(3) . . ?
C66 C67 H67A 119.5 . . ?
C68 C67 H67A 119.5 . . ?
C67 C68 C69 119.8(3) . . ?
C67 C68 H68A 120.1 . . ?
C69 C68 H68A 120.1 . . ?
C68 C69 C64 119.8(3) . . ?
C68 C69 H69A 120.1 . . ?
C64 C69 H69A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 B1 C4 P1 47.4(3) . . . . ?
C28 B1 C4 P1 168.16(18) . . . . ?
C11 B1 C4 P1 -77.6(3) . . . . ?
B1 C4 P1 C5 -99.0(2) . . . . ?
B1 C4 P1 C8 149.7(2) . . . . ?
B1 C4 P1 Mo1 27.4(2) . . . . ?
C4 P1 C5 C7 165.2(2) . . . . ?
C8 P1 C5 C7 -83.8(2) . . . . ?
Mo1 P1 C5 C7 42.9(2) . . . . ?
C4 P1 C5 C6 -63.5(2) . . . . ?
C8 P1 C5 C6 47.5(2) . . . . ?
Mo1 P1 C5 C6 174.18(18) . . . . ?
C4 P1 C8 C9 33.2(3) . . . . ?
C5 P1 C8 C9 -74.0(3) . . . . ?
Mo1 P1 C8 C9 155.6(2) . . . . ?
C4 P1 C8 C10 162.5(2) . . . . ?
C5 P1 C8 C10 55.2(2) . . . . ?
Mo1 P1 C8 C10 -75.2(2) . . . . ?
C18 B1 C11 P2 -90.4(2) . . . . ?
C28 B1 C11 P2 153.17(18) . . . . ?
C4 B1 C11 P2 35.2(3) . . . . ?
B1 C11 P2 C15' 167.3(2) . . . . ?
B1 C11 P2 C15 167.3(2) . . . . ?
B1 C11 P2 C12 -83.8(2) . . . . ?
B1 C11 P2 Mo1 40.4(2) . . . . ?
C11 P2 C12 C14 -158.2(2) . . . . ?
C15' P2 C12 C14 -49.2(3) . . . . ?
C15 P2 C12 C14 -49.2(3) . . . . ?
Mo1 P2 C12 C14 80.5(3) . . . . ?
C11 P2 C12 C13 -28.8(3) . . . . ?
C15' P2 C12 C13 80.1(3) . . . . ?
C15 P2 C12 C13 80.1(3) . . . . ?
Mo1 P2 C12 C13 -150.1(2) . . . . ?
C11 P2 C15 C16 48.2(4) . . . . ?
C12 P2 C15 C16 -59.5(4) . . . . ?
Mo1 P2 C15 C16 171.5(3) . . . . ?
C11 P2 C15 C17 -175.4(12) . . . . ?
C12 P2 C15 C17 76.9(12) . . . . ?
Mo1 P2 C15 C17 -52.1(12) . . . . ?
C11 P2 C15' C16' -46.2(6) . . . . ?
C12 P2 C15' C16' -154.0(5) . . . . ?
Mo1 P2 C15' C16' 77.0(6) . . . . ?
C11 P2 C15' C17' -174.8(18) . . . . ?
C12 P2 C15' C17' 77.5(18) . . . . ?
Mo1 P2 C15' C17' -51.5(18) . . . . ?
C28 B1 C18 P3 159.42(18) . . . . ?
C4 B1 C18 P3 -80.2(2) . . . . ?
C11 B1 C18 P3 47.5(3) . . . . ?
B1 C18 P3 C22 151.5(2) . . . . ?
B1 C18 P3 C19 -97.4(2) . . . . ?
B1 C18 P3 Mo1 25.2(2) . . . . ?
C18 P3 C19 C20 -25.6(3) . . . . ?
C22 P3 C19 C20 80.4(2) . . . . ?
Mo1 P3 C19 C20 -149.5(2) . . . . ?
C18 P3 C19 C21 -155.1(2) . . . . ?
C22 P3 C19 C21 -49.1(2) . . . . ?
Mo1 P3 C19 C21 81.0(2) . . . . ?
C18 P3 C22 C24 -172.8(2) . . . . ?
C19 P3 C22 C24 77.5(2) . . . . ?
Mo1 P3 C22 C24 -49.2(2) . . . . ?
C18 P3 C22 C23 56.0(2) . . . . ?
C19 P3 C22 C23 -53.8(2) . . . . ?
Mo1 P3 C22 C23 179.54(17) . . . . ?
C18 B1 C28 C33 137.6(3) . . . . ?
C4 B1 C28 C33 16.0(4) . . . . ?
C11 B1 C28 C33 -105.9(3) . . . . ?
C18 B1 C28 C29 -47.0(3) . . . . ?
C4 B1 C28 C29 -168.6(2) . . . . ?
C11 B1 C28 C29 69.5(3) . . . . ?
C18 B1 C28 Cr1 44.1(3) . . . . ?
C4 B1 C28 Cr1 -77.5(3) . . . . ?
C11 B1 C28 Cr1 160.6(2) . . . . ?
C33 C28 C29 C30 2.3(4) . . . . ?
B1 C28 C29 C30 -173.5(3) . . . . ?
Cr1 C28 C29 C30 55.1(3) . . . . ?
C33 C28 C29 Cr1 -52.8(2) . . . . ?
B1 C28 C29 Cr1 131.4(2) . . . . ?
C28 C29 C30 C31 -1.8(4) . . . . ?
Cr1 C29 C30 C31 54.4(2) . . . . ?
C28 C29 C30 Cr1 -56.2(3) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
Cr1 C30 C31 C32 55.8(2) . . . . ?
C29 C30 C31 Cr1 -54.7(2) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
Cr1 C31 C32 C33 55.0(2) . . . . ?
C30 C31 C32 Cr1 -55.9(2) . . . . ?
C29 C28 C33 C32 -2.1(4) . . . . ?
B1 C28 C33 C32 173.6(3) . . . . ?
Cr1 C28 C33 C32 -55.0(2) . . . . ?
C29 C28 C33 Cr1 52.9(2) . . . . ?
B1 C28 C33 Cr1 -131.4(2) . . . . ?
C31 C32 C33 C28 1.5(4) . . . . ?
Cr1 C32 C33 C28 56.5(2) . . . . ?
C31 C32 C33 Cr1 -55.0(2) . . . . ?
P5 N1 P4 C34 -94.2(3) . . . . ?
P5 N1 P4 C46 150.1(2) . . . . ?
P5 N1 P4 C40 30.2(3) . . . . ?
P4 N1 P5 C64 -171.6(2) . . . . ?
P4 N1 P5 C52 -53.2(3) . . . . ?
P4 N1 P5 C58 70.3(3) . . . . ?
N1 P4 C34 C35 -19.8(3) . . . . ?
C46 P4 C34 C35 97.1(3) . . . . ?
C40 P4 C34 C35 -147.5(2) . . . . ?
N1 P4 C34 C39 167.9(2) . . . . ?
C46 P4 C34 C39 -75.2(3) . . . . ?
C40 P4 C34 C39 40.1(3) . . . . ?
C39 C34 C35 C36 -0.4(5) . . . . ?
P4 C34 C35 C36 -172.9(3) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C35 C36 C37 C38 -0.7(6) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C37 C38 C39 C34 -0.1(6) . . . . ?
C35 C34 C39 C38 0.1(5) . . . . ?
P4 C34 C39 C38 172.5(3) . . . . ?
N1 P4 C40 C45 -96.1(3) . . . . ?
C34 P4 C40 C45 30.5(3) . . . . ?
C46 P4 C40 C45 144.3(2) . . . . ?
N1 P4 C40 C41 75.7(3) . . . . ?
C34 P4 C40 C41 -157.8(2) . . . . ?
C46 P4 C40 C41 -43.9(3) . . . . ?
C45 C40 C41 C42 0.9(5) . . . . ?
P4 C40 C41 C42 -171.1(2) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C42 C43 C44 C45 1.3(6) . . . . ?
C43 C44 C45 C40 -1.0(5) . . . . ?
C41 C40 C45 C44 -0.1(5) . . . . ?
P4 C40 C45 C44 171.6(2) . . . . ?
N1 P4 C46 C47 17.9(3) . . . . ?
C34 P4 C46 C47 -102.3(3) . . . . ?
C40 P4 C46 C47 141.9(2) . . . . ?
N1 P4 C46 C51 -168.1(2) . . . . ?
C34 P4 C46 C51 71.7(3) . . . . ?
C40 P4 C46 C51 -44.1(3) . . . . ?
C51 C46 C47 C48 0.8(5) . . . . ?
P4 C46 C47 C48 174.8(3) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
C47 C48 C49 C50 -0.3(6) . . . . ?
C48 C49 C50 C51 -0.1(5) . . . . ?
C49 C50 C51 C46 0.9(5) . . . . ?
C47 C46 C51 C50 -1.2(4) . . . . ?
P4 C46 C51 C50 -175.2(2) . . . . ?
N1 P5 C52 C57 132.0(2) . . . . ?
C64 P5 C52 C57 -109.2(2) . . . . ?
C58 P5 C52 C57 5.7(3) . . . . ?
N1 P5 C52 C53 -48.6(3) . . . . ?
C64 P5 C52 C53 70.2(2) . . . . ?
C58 P5 C52 C53 -175.0(2) . . . . ?
C57 C52 C53 C54 -1.8(4) . . . . ?
P5 C52 C53 C54 178.8(2) . . . . ?
C52 C53 C54 C55 0.5(5) . . . . ?
C53 C54 C55 C56 0.7(5) . . . . ?
C54 C55 C56 C57 -0.6(5) . . . . ?
C55 C56 C57 C52 -0.8(5) . . . . ?
C53 C52 C57 C56 1.9(4) . . . . ?
P5 C52 C57 C56 -178.7(2) . . . . ?
N1 P5 C58 C59 -65.6(3) . . . . ?
C64 P5 C58 C59 175.6(2) . . . . ?
C52 P5 C58 C59 60.5(3) . . . . ?
N1 P5 C58 C63 112.3(2) . . . . ?
C64 P5 C58 C63 -6.5(3) . . . . ?
C52 P5 C58 C63 -121.5(2) . . . . ?
C63 C58 C59 C60 0.3(4) . . . . ?
P5 C58 C59 C60 178.4(2) . . . . ?
C58 C59 C60 C61 -0.4(5) . . . . ?
C59 C60 C61 C62 -0.4(5) . . . . ?
C60 C61 C62 C63 1.3(5) . . . . ?
C59 C58 C63 C62 0.5(4) . . . . ?
P5 C58 C63 C62 -177.4(2) . . . . ?
C61 C62 C63 C58 -1.4(5) . . . . ?
N1 P5 C64 C69 -29.5(3) . . . . ?
C52 P5 C64 C69 -151.5(2) . . . . ?
C58 P5 C64 C69 92.7(2) . . . . ?
N1 P5 C64 C65 155.0(2) . . . . ?
C52 P5 C64 C65 33.0(3) . . . . ?
C58 P5 C64 C65 -82.8(2) . . . . ?
C69 C64 C65 C66 -1.7(4) . . . . ?
P5 C64 C65 C66 173.8(2) . . . . ?
C64 C65 C66 C67 1.4(5) . . . . ?
C65 C66 C67 C68 -0.2(5) . . . . ?
C66 C67 C68 C69 -0.8(5) . . . . ?
C67 C68 C69 C64 0.4(5) . . . . ?
C65 C64 C69 C68 0.8(4) . . . . ?
P5 C64 C69 C68 -174.8(2) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.077

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_17174_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1824321'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 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         
'C50 H45 B O3 P3 W, C36 H30 N P2, 0.551(C4 H8 O), 0.449(C4 H10 O)'
_chemical_formula_sum            'C92.50 H89.90 B Mo N O4 P5'
_chemical_formula_weight         1541.15

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'
B B 0.0013 0.0007 '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'

_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                   13.2924(6)
_cell_length_b                   13.7468(6)
_cell_length_c                   21.6431(10)
_cell_angle_alpha                93.002(2)
_cell_angle_beta                 96.659(2)
_cell_angle_gamma                92.057(2)
_cell_volume                     3919.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9378
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.13

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   0.6030
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.323
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43977
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17203
_reflns_number_gt                11938
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Shelxle Rev. 836 (Huebschle 2011)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0405P)²+3.4404P] 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         17203
_refine_ls_number_parameters     970
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Mo1 Mo 0.81376(2) 0.31570(2) 0.27485(2) 0.02059(7) Uani 1 1 d . . . . .
P1 P 0.96153(6) 0.20610(6) 0.26016(4) 0.02005(17) Uani 1 1 d . . . . .
P2 P 0.77311(6) 0.27642(5) 0.15883(4) 0.01792(16) Uani 1 1 d . . . . .
P3 P 0.71491(6) 0.15693(6) 0.28303(4) 0.01972(17) Uani 1 1 d . . . . .
O1 O 0.93811(18) 0.51410(16) 0.27579(12) 0.0387(6) Uani 1 1 d . . . . .
O2 O 0.6341(2) 0.4541(2) 0.28155(16) 0.0624(9) Uani 1 1 d . . . . .
O3 O 0.8458(3) 0.3522(3) 0.41937(14) 0.0921(13) Uani 1 1 d . . . . .
C1 C 0.8946(2) 0.4385(2) 0.27292(15) 0.0257(7) Uani 1 1 d . . . . .
C2 C 0.6995(3) 0.3999(2) 0.27897(17) 0.0348(8) Uani 1 1 d . . . . .
C3 C 0.8372(3) 0.3363(3) 0.36577(19) 0.0461(10) Uani 1 1 d . . . . .
C4 C 0.8218(2) -0.0302(2) 0.13804(13) 0.0182(6) Uani 1 1 d . . . . .
C5 C 0.8994(2) -0.0447(2) 0.09960(14) 0.0206(6) Uani 1 1 d . . . . .
H5 H 0.951875 0.004447 0.100993 0.025 Uiso 1 1 calc R U . . .
C6 C 0.9033(2) -0.1264(2) 0.06004(14) 0.0216(7) Uani 1 1 d . . . . .
C7 C 0.8263(2) -0.1992(2) 0.05752(14) 0.0229(7) Uani 1 1 d . . . . .
H7 H 0.826952 -0.255038 0.029781 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7493(2) -0.1906(2) 0.09506(14) 0.0204(6) Uani 1 1 d . . . . .
C9 C 0.7486(2) -0.1065(2) 0.13362(14) 0.0210(6) Uani 1 1 d . . . . .
H9 H 0.694670 -0.100597 0.158630 0.025 Uiso 1 1 calc R U . . .
C10 C 0.9889(3) -0.1400(2) 0.02042(16) 0.0329(8) Uani 1 1 d . . . . .
H10A H 0.960906 -0.151905 -0.023344 0.049 Uiso 1 1 calc R U . . .
H10B H 1.027814 -0.195853 0.034072 0.049 Uiso 1 1 calc R U . . .
H10C H 1.033526 -0.081109 0.024887 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6693(2) -0.2714(2) 0.09644(16) 0.0282(7) Uani 1 1 d . . . . .
H11A H 0.603473 -0.242981 0.099762 0.042 Uiso 1 1 calc R U . . .
H11B H 0.687328 -0.310412 0.132410 0.042 Uiso 1 1 calc R U . . .
H11C H 0.665379 -0.313156 0.058043 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9228(2) 0.0811(2) 0.23243(14) 0.0199(6) Uani 1 1 d . . . . .
H12A H 0.979252 0.051535 0.213085 0.024 Uiso 1 1 calc R U . . .
H12B H 0.910620 0.043138 0.268657 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8203(2) 0.1607(2) 0.13151(14) 0.0192(6) Uani 1 1 d . . . . .
H13A H 0.779017 0.138223 0.091987 0.023 Uiso 1 1 calc R U . . .
H13B H 0.890845 0.172241 0.122231 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7142(2) 0.0716(2) 0.21565(14) 0.0195(6) Uani 1 1 d . . . . .
H14A H 0.700925 0.005035 0.228974 0.023 Uiso 1 1 calc R U . . .
H14B H 0.656901 0.086339 0.184530 0.023 Uiso 1 1 calc R U . . .
C15 C 1.0564(2) 0.1978(2) 0.32855(14) 0.0247(7) Uani 1 1 d . . . . .
C16 C 1.0974(2) 0.1109(3) 0.34724(15) 0.0311(8) Uani 1 1 d . . . . .
H16 H 1.075771 0.051556 0.324249 0.037 Uiso 1 1 calc R U . . .
C17 C 1.1695(3) 0.1096(3) 0.39910(17) 0.0404(9) Uani 1 1 d . . . . .
H17 H 1.196137 0.049575 0.411683 0.049 Uiso 1 1 calc R U . . .
C18 C 1.2024(3) 0.1961(3) 0.43250(17) 0.0428(10) Uani 1 1 d . . . . .
H18 H 1.252839 0.195650 0.467383 0.051 Uiso 1 1 calc R U . . .
C19 C 1.1619(3) 0.2824(3) 0.41496(17) 0.0421(10) Uani 1 1 d . . . . .
H19 H 1.183735 0.341537 0.438140 0.051 Uiso 1 1 calc R U . . .
C20 C 1.0897(3) 0.2836(3) 0.36374(16) 0.0330(8) Uani 1 1 d . . . . .
H20 H 1.062070 0.343756 0.352216 0.040 Uiso 1 1 calc R U . . .
C21 C 1.0499(2) 0.2435(2) 0.20445(14) 0.0215(7) Uani 1 1 d . . . . .
C22 C 1.1241(2) 0.1819(2) 0.18683(15) 0.0273(7) Uani 1 1 d . . . . .
H22 H 1.129592 0.119540 0.203550 0.033 Uiso 1 1 calc R U . . .
C23 C 1.1899(2) 0.2104(2) 0.14534(16) 0.0311(8) Uani 1 1 d . . . . .
H23 H 1.239044 0.166994 0.133274 0.037 Uiso 1 1 calc R U . . .
C24 C 1.1845(2) 0.3015(2) 0.12137(15) 0.0285(7) Uani 1 1 d . . . . .
H24 H 1.229823 0.320994 0.093026 0.034 Uiso 1 1 calc R U . . .
C25 C 1.1126(2) 0.3640(2) 0.13901(15) 0.0258(7) Uani 1 1 d . . . . .
H25 H 1.108578 0.426965 0.123032 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0457(2) 0.3346(2) 0.18029(14) 0.0232(7) Uani 1 1 d . . . . .
H26 H 0.996355 0.378095 0.192024 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8162(2) 0.3676(2) 0.10739(14) 0.0194(6) Uani 1 1 d . . . . .
C28 C 0.8568(2) 0.3427(2) 0.05244(15) 0.0237(7) Uani 1 1 d . . . . .
H28 H 0.863360 0.275963 0.040562 0.028 Uiso 1 1 calc R U . . .
C29 C 0.8879(2) 0.4140(2) 0.01474(15) 0.0278(7) Uani 1 1 d . . . . .
H29 H 0.914828 0.395898 -0.022779 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8795(2) 0.5111(2) 0.03188(16) 0.0302(8) Uani 1 1 d . . . . .
H30 H 0.900546 0.559878 0.006046 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8407(2) 0.5376(2) 0.08645(16) 0.0279(7) Uani 1 1 d . . . . .
H31 H 0.835818 0.604611 0.098394 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8089(2) 0.4665(2) 0.12388(15) 0.0226(7) Uani 1 1 d . . . . .
H32 H 0.781733 0.485256 0.161224 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6386(2) 0.2654(2) 0.12465(14) 0.0195(6) Uani 1 1 d . . . . .
C34 C 0.6146(2) 0.2409(2) 0.06116(14) 0.0222(7) Uani 1 1 d . . . . .
H34 H 0.667599 0.230820 0.035899 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5149(2) 0.2312(2) 0.03450(15) 0.0241(7) Uani 1 1 d . . . . .
H35 H 0.499724 0.214233 -0.008777 0.029 Uiso 1 1 calc R U . . .
C36 C 0.4369(2) 0.2462(2) 0.07092(15) 0.0244(7) Uani 1 1 d . . . . .
H36 H 0.368292 0.239125 0.052706 0.029 Uiso 1 1 calc R U . . .
C37 C 0.4592(2) 0.2713(2) 0.13323(15) 0.0233(7) Uani 1 1 d . . . . .
H37 H 0.405885 0.282052 0.158101 0.028 Uiso 1 1 calc R U . . .
C38 C 0.5596(2) 0.2811(2) 0.16040(15) 0.0210(6) Uani 1 1 d . . . . .
H38 H 0.574218 0.298667 0.203641 0.025 Uiso 1 1 calc R U . . .
C39 C 0.5813(2) 0.1667(2) 0.29674(14) 0.0207(6) Uani 1 1 d . . . . .
C40 C 0.5018(2) 0.1153(2) 0.26011(15) 0.0252(7) Uani 1 1 d . . . . .
H40 H 0.516097 0.070589 0.227615 0.030 Uiso 1 1 calc R U . . .
C41 C 0.4016(2) 0.1284(2) 0.27048(16) 0.0303(8) Uani 1 1 d . . . . .
H41 H 0.347977 0.093764 0.244654 0.036 Uiso 1 1 calc R U . . .
C42 C 0.3802(3) 0.1918(2) 0.31824(17) 0.0350(9) Uani 1 1 d . . . . .
H42 H 0.311895 0.200834 0.325364 0.042 Uiso 1 1 calc R U . . .
C43 C 0.4583(3) 0.2422(2) 0.35576(17) 0.0339(8) Uani 1 1 d . . . . .
H43 H 0.443583 0.285227 0.389036 0.041 Uiso 1 1 calc R U . . .
C44 C 0.5581(2) 0.2302(2) 0.34493(15) 0.0271(7) Uani 1 1 d . . . . .
H44 H 0.611204 0.265620 0.370673 0.032 Uiso 1 1 calc R U . . .
C45 C 0.7574(2) 0.0797(2) 0.34770(14) 0.0232(7) Uani 1 1 d . . . . .
C46 C 0.7031(3) -0.0058(2) 0.35653(15) 0.0263(7) Uani 1 1 d . . . . .
H46 H 0.640741 -0.021505 0.331274 0.032 Uiso 1 1 calc R U . . .
C47 C 0.7381(3) -0.0683(2) 0.40121(16) 0.0335(8) Uani 1 1 d . . . . .
H47 H 0.699721 -0.126277 0.406620 0.040 Uiso 1 1 calc R U . . .
B1 B 0.8190(3) 0.0717(2) 0.18095(16) 0.0189(7) Uani 1 1 d . . . . .
P4 P 0.34659(6) 0.76714(5) 0.17815(4) 0.01971(17) Uani 1 1 d . . . . .
P5 P 0.43961(6) 0.74012(5) 0.30505(4) 0.02184(18) Uani 1 1 d . . . . .
N1 N 0.41451(19) 0.79472(17) 0.24217(12) 0.0232(6) Uani 1 1 d . . . . .
C51 C 0.3884(2) 0.6624(2) 0.13583(14) 0.0207(6) Uani 1 1 d . . . . .
C50 C 0.8465(3) 0.1014(3) 0.38631(16) 0.0361(9) Uani 1 1 d . . . . .
H50 H 0.883726 0.160521 0.382200 0.043 Uiso 1 1 calc R U . . .
C49 C 0.8822(3) 0.0389(3) 0.43059(18) 0.0514(11) Uani 1 1 d . . . . .
H49 H 0.944110 0.054811 0.456266 0.062 Uiso 1 1 calc R U . . .
C48 C 0.8285(3) -0.0469(3) 0.43794(17) 0.0425(10) Uani 1 1 d . . . . .
H48 H 0.853809 -0.090542 0.468049 0.051 Uiso 1 1 calc R U . . .
C52 C 0.3396(2) 0.6331(2) 0.07720(15) 0.0274(7) Uani 1 1 d . . . . .
H52 H 0.284110 0.668338 0.059693 0.033 Uiso 1 1 calc R U . . .
C53 C 0.3707(3) 0.5536(2) 0.04421(16) 0.0306(8) Uani 1 1 d . . . . .
H53 H 0.336517 0.534132 0.004240 0.037 Uiso 1 1 calc R U . . .
C54 C 0.4518(3) 0.5021(2) 0.06926(16) 0.0289(8) Uani 1 1 d . . . . .
H54 H 0.472708 0.446553 0.046819 0.035 Uiso 1 1 calc R U . . .
C55 C 0.5022(3) 0.5316(2) 0.12688(16) 0.0294(8) Uani 1 1 d . . . . .
H55 H 0.558238 0.496580 0.143941 0.035 Uiso 1 1 calc R U . . .
C56 C 0.4715(2) 0.6119(2) 0.15999(15) 0.0252(7) Uani 1 1 d . . . . .
H56 H 0.507284 0.632656 0.199311 0.030 Uiso 1 1 calc R U . . .
C57 C 0.3555(2) 0.8670(2) 0.12817(14) 0.0210(6) Uani 1 1 d . . . . .
C58 C 0.4468(2) 0.9209(2) 0.13035(15) 0.0239(7) Uani 1 1 d . . . . .
H58 H 0.501613 0.909712 0.161047 0.029 Uiso 1 1 calc R U . . .
C59 C 0.4572(3) 0.9908(2) 0.08760(16) 0.0309(8) Uani 1 1 d . . . . .
H59 H 0.519400 1.027561 0.088964 0.037 Uiso 1 1 calc R U . . .
C60 C 0.3779(3) 1.0075(2) 0.04303(15) 0.0287(8) Uani 1 1 d . . . . .
H60 H 0.386191 1.055342 0.013690 0.034 Uiso 1 1 calc R U . . .
C61 C 0.2866(3) 0.9554(2) 0.04055(15) 0.0294(8) Uani 1 1 d . . . . .
H61 H 0.232043 0.967566 0.009933 0.035 Uiso 1 1 calc R U . . .
C62 C 0.2755(2) 0.8847(2) 0.08350(15) 0.0253(7) Uani 1 1 d . . . . .
H62 H 0.212947 0.848587 0.082196 0.030 Uiso 1 1 calc R U . . .
C63 C 0.2135(2) 0.7469(2) 0.18456(14) 0.0227(7) Uani 1 1 d . . . . .
C64 C 0.1588(3) 0.8247(2) 0.20339(18) 0.0375(9) Uani 1 1 d . . . . .
H64 H 0.191447 0.887306 0.212242 0.045 Uiso 1 1 calc R U . . .
C65 C 0.0564(3) 0.8117(3) 0.20937(19) 0.0442(10) Uani 1 1 d . . . . .
H65 H 0.018724 0.865444 0.221480 0.053 Uiso 1 1 calc R U . . .
C66 C 0.0098(3) 0.7208(3) 0.19774(17) 0.0403(9) Uani 1 1 d . . . . .
H66 H -0.060246 0.711870 0.201922 0.048 Uiso 1 1 calc R U . . .
C67 C 0.0631(3) 0.6433(3) 0.18026(17) 0.0361(8) Uani 1 1 d . . . . .
H67 H 0.030242 0.580593 0.172942 0.043 Uiso 1 1 calc R U . . .
C68 C 0.1651(2) 0.6553(2) 0.17304(15) 0.0277(7) Uani 1 1 d . . . . .
H68 H 0.201743 0.601106 0.160288 0.033 Uiso 1 1 calc R U . . .
C69 C 0.4123(2) 0.8159(2) 0.37014(15) 0.0274(7) Uani 1 1 d . . . . .
C70 C 0.4149(2) 0.9171(2) 0.36615(16) 0.0291(7) Uani 1 1 d . . . . .
H70 H 0.426054 0.944814 0.328091 0.035 Uiso 1 1 calc R U . . .
C71 C 0.4014(3) 0.9766(3) 0.41753(19) 0.0412(9) Uani 1 1 d . . . . .
H71 H 0.403907 1.045360 0.414806 0.049 Uiso 1 1 calc R U . . .
C72 C 0.3843(3) 0.9376(3) 0.47226(19) 0.0499(11) Uani 1 1 d . . . . .
H72 H 0.375089 0.979405 0.507340 0.060 Uiso 1 1 calc R U . . .
C73 C 0.3804(4) 0.8383(3) 0.47697(19) 0.0616(13) Uani 1 1 d . . . . .
H73 H 0.367866 0.811587 0.515077 0.074 Uiso 1 1 calc R U . . .
C74 C 0.3947(4) 0.7772(3) 0.42595(17) 0.0516(11) Uani 1 1 d . . . . .
H74 H 0.392519 0.708551 0.429287 0.062 Uiso 1 1 calc R U . . .
C75 C 0.3719(2) 0.6250(2) 0.30744(14) 0.0232(7) Uani 1 1 d . . . . .
C76 C 0.2692(3) 0.6237(3) 0.31513(17) 0.0356(8) Uani 1 1 d . . . . .
H76 H 0.237595 0.682621 0.324774 0.043 Uiso 1 1 calc R U . . .
C77 C 0.2131(3) 0.5354(3) 0.30858(19) 0.0442(10) Uani 1 1 d . . . . .
H77 H 0.143261 0.533831 0.314287 0.053 Uiso 1 1 calc R U . . .
C78 C 0.2588(3) 0.4505(3) 0.29386(17) 0.0429(10) Uani 1 1 d . . . . .
H78 H 0.219770 0.390704 0.288556 0.052 Uiso 1 1 calc R U . . .
C79 C 0.3603(3) 0.4510(2) 0.28671(17) 0.0388(9) Uani 1 1 d . . . . .
H79 H 0.391189 0.391724 0.277028 0.047 Uiso 1 1 calc R U . . .
C80 C 0.4172(3) 0.5376(2) 0.29361(15) 0.0294(8) Uani 1 1 d . . . . .
H80 H 0.487370 0.537794 0.288955 0.035 Uiso 1 1 calc R U . . .
C81 C 0.5740(2) 0.7203(2) 0.31599(16) 0.0284(7) Uani 1 1 d . . . . .
C82 C 0.6354(3) 0.7586(2) 0.27462(16) 0.0314(8) Uani 1 1 d . . . . .
H82 H 0.606529 0.795667 0.241698 0.038 Uiso 1 1 calc R U . . .
C83 C 0.7380(3) 0.7432(3) 0.28106(19) 0.0447(10) Uani 1 1 d . . . . .
H83 H 0.779451 0.769453 0.252520 0.054 Uiso 1 1 calc R U . . .
C84 C 0.7801(3) 0.6904(3) 0.3283(2) 0.0489(11) Uani 1 1 d . . . . .
H84 H 0.850569 0.679189 0.332196 0.059 Uiso 1 1 calc R U . . .
C85 C 0.7203(3) 0.6531(3) 0.3707(2) 0.0525(12) Uani 1 1 d . . . . .
H85 H 0.750195 0.616843 0.403690 0.063 Uiso 1 1 calc R U . . .
C86 C 0.6176(3) 0.6685(3) 0.36505(19) 0.0410(9) Uani 1 1 d . . . . .
H86 H 0.576899 0.643752 0.394485 0.049 Uiso 1 1 calc R U . . .
C87 C 0.6962(18) 0.4548(15) 0.4892(11) 0.103(6) Uani 0.5 1 d . . P A -1
H87A H 0.763837 0.480307 0.506721 0.154 Uiso 0.5 1 calc R U P A -1
H87B H 0.687692 0.386468 0.499159 0.154 Uiso 0.5 1 calc R U P A -1
H87C H 0.688406 0.459272 0.443869 0.154 Uiso 0.5 1 calc R U P A -1
C88 C 0.6076(9) 0.5207(8) 0.5199(5) 0.066(2) Uani 0.5 1 d . . P A -1
H88A H 0.613739 0.516754 0.565753 0.080 Uiso 0.5 1 calc R U P A -1
H88B H 0.614458 0.590022 0.510111 0.080 Uiso 0.5 1 calc R U P A -1
C89 C 0.5128(10) 0.4777(8) 0.4915(5) 0.066(2) Uani 0.5 1 d . . P A -1
H89A H 0.503396 0.409115 0.502201 0.080 Uiso 0.5 1 calc R U P A -1
H89B H 0.505196 0.481294 0.445604 0.080 Uiso 0.5 1 calc R U P A -1
C90 C 0.4353(9) 0.5497(8) 0.5243(5) 0.066(2) Uani 0.5 1 d . . P A -1
H90A H 0.438612 0.542377 0.569776 0.080 Uiso 0.5 1 calc R U P A -1
H90B H 0.447669 0.619032 0.516138 0.080 Uiso 0.5 1 calc R U P A -1
C91 C 0.3367(17) 0.5076(15) 0.4895(11) 0.103(6) Uani 0.5 1 d . . P A -1
H91A H 0.279935 0.542854 0.503559 0.154 Uiso 0.5 1 calc R U P A -1
H91B H 0.337608 0.514207 0.444702 0.154 Uiso 0.5 1 calc R U P A -1
H91C H 0.328660 0.438478 0.497693 0.154 Uiso 0.5 1 calc R U P A -1
O5 O 0.0596(6) 0.7182(6) 0.3582(4) 0.104(3) Uani 0.552(5) 1 d . . P B 1
C92 C 0.0618(14) 0.8189(12) 0.3665(7) 0.122(3) Uani 0.552(5) 1 d . . P B 1
H92A H 0.116914 0.847273 0.345079 0.147 Uiso 0.552(5) 1 calc R U P B 1
H92B H -0.003158 0.843540 0.347723 0.147 Uiso 0.552(5) 1 calc R U P B 1
C93 C 0.0767(10) 0.8462(9) 0.4260(6) 0.097(4) Uani 0.552(5) 1 d . . P B 1
H93A H 0.056198 0.913633 0.434553 0.116 Uiso 0.552(5) 1 calc R U P B 1
H93B H 0.147598 0.838810 0.444428 0.116 Uiso 0.552(5) 1 calc R U P B 1
C94 C 0.0029(14) 0.7692(8) 0.4471(8) 0.145(7) Uani 0.552(5) 1 d . . P B 1
H94A H -0.067899 0.778314 0.429258 0.174 Uiso 0.552(5) 1 calc R U P B 1
H94B H 0.006813 0.769510 0.493055 0.174 Uiso 0.552(5) 1 calc R U P B 1
C95 C 0.0488(15) 0.6681(12) 0.4170(8) 0.119(3) Uani 0.552(5) 1 d . . P B 1
H95A H 0.114182 0.650124 0.439327 0.143 Uiso 0.552(5) 1 calc R U P B 1
H95B H -0.000442 0.611695 0.411385 0.143 Uiso 0.552(5) 1 calc R U P B 1
C96 C 0.0518(13) 0.5140(11) 0.4589(7) 0.122(3) Uani 0.448(5) 1 d . . P B 2
H96A H 0.016219 0.450366 0.459270 0.183 Uiso 0.448(5) 1 calc R U P B 2
H96B H 0.091409 0.514327 0.423450 0.183 Uiso 0.448(5) 1 calc R U P B 2
H96C H 0.097375 0.526079 0.497757 0.183 Uiso 0.448(5) 1 calc R U P B 2
C97 C -0.0194(12) 0.5876(10) 0.4536(7) 0.104(4) Uani 0.448(5) 1 d . . P B 2
H97A H -0.060000 0.581154 0.488887 0.125 Uiso 0.448(5) 1 calc R U P B 2
H97B H -0.065908 0.569517 0.415311 0.125 Uiso 0.448(5) 1 calc R U P B 2
O6 O 0.0093(10) 0.7061(10) 0.4514(6) 0.119(3) Uani 0.448(5) 1 d . . P B 2
C98 C 0.0834(19) 0.7129(15) 0.4143(12) 0.119(3) Uani 0.448(5) 1 d . . P B 2
H98A H 0.062228 0.673116 0.375214 0.143 Uiso 0.448(5) 1 calc R U P B 2
H98B H 0.144844 0.684469 0.435176 0.143 Uiso 0.448(5) 1 calc R U P B 2
C99 C 0.1141(19) 0.8279(15) 0.3960(10) 0.122(3) Uani 0.448(5) 1 d . . P B 2
H99A H 0.168405 0.826092 0.368983 0.183 Uiso 0.448(5) 1 calc R U P B 2
H99B H 0.054417 0.856387 0.374121 0.183 Uiso 0.448(5) 1 calc R U P B 2
H99C H 0.137205 0.867764 0.434207 0.183 Uiso 0.448(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C2 1.949(4) . ?
Mo1 C3 1.960(4) . ?
Mo1 C1 1.973(3) . ?
Mo1 P3 2.5318(8) . ?
Mo1 P2 2.5321(8) . ?
Mo1 P1 2.5566(8) . ?
P1 C12 1.826(3) . ?
P1 C15 1.841(3) . ?
P1 C21 1.857(3) . ?
P2 C13 1.826(3) . ?
P2 C27 1.839(3) . ?
P2 C33 1.852(3) . ?
P3 C14 1.822(3) . ?
P3 C39 1.843(3) . ?
P3 C45 1.849(3) . ?
O1 C1 1.166(4) . ?
O2 C2 1.169(4) . ?
O3 C3 1.161(4) . ?
C4 C9 1.398(4) . ?
C4 C5 1.411(4) . ?
C4 B1 1.643(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(4) . ?
C6 C10 1.513(4) . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(4) . ?
C8 C11 1.514(4) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 B1 1.667(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.668(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 B1 1.658(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.391(4) . ?
C15 C20 1.399(5) . ?
C16 C17 1.390(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.384(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.393(4) . ?
C27 C32 1.397(4) . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.391(4) . ?
C33 C34 1.395(4) . ?
C34 C35 1.382(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.392(4) . ?
C39 C44 1.394(4) . ?
C40 C41 1.393(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.382(5) . ?
C45 C46 1.391(4) . ?
C46 C47 1.379(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(5) . ?
C47 H47 0.9500 . ?
P4 N1 1.584(3) . ?
P4 C57 1.801(3) . ?
P4 C63 1.803(3) . ?
P4 C51 1.806(3) . ?
P5 N1 1.596(3) . ?
P5 C69 1.787(3) . ?
P5 C75 1.798(3) . ?
P5 C81 1.807(3) . ?
C51 C52 1.389(4) . ?
C51 C56 1.390(4) . ?
C50 C49 1.375(5) . ?
C50 H50 0.9500 . ?
C49 C48 1.382(5) . ?
C49 H49 0.9500 . ?
C48 H48 0.9500 . ?
C52 C53 1.376(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.389(4) . ?
C57 C58 1.394(4) . ?
C58 C59 1.382(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.378(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.385(4) . ?
C63 C68 1.391(4) . ?
C64 C65 1.388(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.372(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.362(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.386(5) . ?
C69 C70 1.397(4) . ?
C70 C71 1.378(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.365(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.373(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(5) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.395(4) . ?
C75 C80 1.397(4) . ?
C76 C77 1.394(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.374(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.376(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.390(5) . ?
C81 C86 1.392(5) . ?
C82 C83 1.380(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.363(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.382(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.687(19) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.430(18) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.648(16) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.51(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O5 C92 1.386(16) . ?
O5 C95 1.496(18) . ?
C92 C93 1.314(17) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.539(17) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.67(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.410(18) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 O6 1.665(19) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
O6 C98 1.34(2) . ?
C98 C99 1.70(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?

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
C2 Mo1 C3 86.17(17) . . ?
C2 Mo1 C1 84.90(13) . . ?
C3 Mo1 C1 85.79(15) . . ?
C2 Mo1 P3 96.20(10) . . ?
C3 Mo1 P3 91.45(11) . . ?
C1 Mo1 P3 176.96(10) . . ?
C2 Mo1 P2 93.68(11) . . ?
C3 Mo1 P2 174.93(11) . . ?
C1 Mo1 P2 99.25(10) . . ?
P3 Mo1 P2 83.53(3) . . ?
C2 Mo1 P1 175.50(11) . . ?
C3 Mo1 P1 98.27(13) . . ?
C1 Mo1 P1 94.64(9) . . ?
P3 Mo1 P1 84.48(3) . . ?
P2 Mo1 P1 81.97(3) . . ?
C12 P1 C15 106.61(14) . . ?
C12 P1 C21 103.02(14) . . ?
C15 P1 C21 97.59(13) . . ?
C12 P1 Mo1 114.07(10) . . ?
C15 P1 Mo1 116.21(11) . . ?
C21 P1 Mo1 117.28(10) . . ?
C13 P2 C27 105.63(13) . . ?
C13 P2 C33 101.58(13) . . ?
C27 P2 C33 97.57(13) . . ?
C13 P2 Mo1 114.34(10) . . ?
C27 P2 Mo1 116.47(10) . . ?
C33 P2 Mo1 118.81(10) . . ?
C14 P3 C39 105.89(14) . . ?
C14 P3 C45 101.60(14) . . ?
C39 P3 C45 98.86(13) . . ?
C14 P3 Mo1 114.06(9) . . ?
C39 P3 Mo1 116.40(9) . . ?
C45 P3 Mo1 117.86(10) . . ?
O1 C1 Mo1 174.3(3) . . ?
O2 C2 Mo1 176.8(3) . . ?
O3 C3 Mo1 175.7(4) . . ?
C9 C4 C5 114.3(3) . . ?
C9 C4 B1 124.8(3) . . ?
C5 C4 B1 120.8(2) . . ?
C6 C5 C4 123.7(3) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 C10 122.0(3) . . ?
C7 C6 C10 119.3(3) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 C11 121.6(3) . . ?
C9 C8 C11 120.1(3) . . ?
C8 C9 C4 124.4(3) . . ?
C8 C9 H9 117.8 . . ?
C4 C9 H9 117.8 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B1 C12 P1 114.20(19) . . ?
B1 C12 H12A 108.7 . . ?
P1 C12 H12A 108.7 . . ?
B1 C12 H12B 108.7 . . ?
P1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
B1 C13 P2 115.3(2) . . ?
B1 C13 H13A 108.4 . . ?
P2 C13 H13A 108.4 . . ?
B1 C13 H13B 108.4 . . ?
P2 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
B1 C14 P3 116.1(2) . . ?
B1 C14 H14A 108.3 . . ?
P3 C14 H14A 108.3 . . ?
B1 C14 H14B 108.3 . . ?
P3 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C20 117.9(3) . . ?
C16 C15 P1 123.7(3) . . ?
C20 C15 P1 118.4(2) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C26 C21 C22 117.9(3) . . ?
C26 C21 P1 120.7(2) . . ?
C22 C21 P1 121.3(2) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.3(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C32 118.0(3) . . ?
C28 C27 P2 123.0(2) . . ?
C32 C27 P2 119.0(2) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.9(3) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C38 C33 C34 118.4(3) . . ?
C38 C33 P2 122.0(2) . . ?
C34 C33 P2 119.6(2) . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.4(3) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C44 118.2(3) . . ?
C40 C39 P3 123.0(2) . . ?
C44 C39 P3 118.8(2) . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C50 C45 C46 117.7(3) . . ?
C50 C45 P3 121.6(2) . . ?
C46 C45 P3 120.5(2) . . ?
C47 C46 C45 121.3(3) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C4 B1 C14 109.7(2) . . ?
C4 B1 C12 108.4(2) . . ?
C14 B1 C12 111.8(2) . . ?
C4 B1 C13 105.5(2) . . ?
C14 B1 C13 111.0(2) . . ?
C12 B1 C13 110.3(2) . . ?
N1 P4 C57 108.42(13) . . ?
N1 P4 C63 114.63(14) . . ?
C57 P4 C63 106.13(14) . . ?
N1 P4 C51 113.60(14) . . ?
C57 P4 C51 105.62(14) . . ?
C63 P4 C51 107.81(14) . . ?
N1 P5 C69 110.00(14) . . ?
N1 P5 C75 114.88(14) . . ?
C69 P5 C75 107.64(15) . . ?
N1 P5 C81 108.42(15) . . ?
C69 P5 C81 106.99(15) . . ?
C75 P5 C81 108.63(14) . . ?
P4 N1 P5 133.92(16) . . ?
C52 C51 C56 118.9(3) . . ?
C52 C51 P4 120.0(2) . . ?
C56 C51 P4 121.0(2) . . ?
C49 C50 C45 121.2(3) . . ?
C49 C50 H50 119.4 . . ?
C45 C50 H50 119.4 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C47 C48 C49 119.3(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.2(3) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C62 C57 C58 119.7(3) . . ?
C62 C57 P4 120.5(2) . . ?
C58 C57 P4 119.5(2) . . ?
C59 C58 C57 119.7(3) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C60 C59 C58 120.4(3) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 120.7(3) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C62 119.3(3) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C57 C62 C61 120.3(3) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C68 119.2(3) . . ?
C64 C63 P4 118.7(2) . . ?
C68 C63 P4 122.1(2) . . ?
C63 C64 C65 120.3(3) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 119.7(3) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 120.5(3) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 120.5(3) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C67 C68 C63 119.7(3) . . ?
C67 C68 H68 120.2 . . ?
C63 C68 H68 120.2 . . ?
C74 C69 C70 119.0(3) . . ?
C74 C69 P5 121.5(3) . . ?
C70 C69 P5 119.4(3) . . ?
C71 C70 C69 119.9(3) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C72 C71 C70 120.6(3) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C73 120.4(4) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C72 C73 C74 119.9(4) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C69 C74 C73 120.2(4) . . ?
C69 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C76 C75 C80 119.4(3) . . ?
C76 C75 P5 119.3(2) . . ?
C80 C75 P5 120.7(2) . . ?
C77 C76 C75 119.5(3) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C78 C77 C76 120.0(3) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.8(3) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 H78 119.6 . . ?
C78 C79 C80 120.0(3) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C75 120.2(3) . . ?
C79 C80 H80 119.9 . . ?
C75 C80 H80 119.9 . . ?
C82 C81 C86 119.3(3) . . ?
C82 C81 P5 119.1(3) . . ?
C86 C81 P5 121.6(3) . . ?
C83 C82 C81 120.4(3) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C84 C83 C82 120.1(4) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 120.3(4) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C86 C85 C84 120.3(4) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C81 119.6(4) . . ?
C85 C86 H86 120.2 . . ?
C81 C86 H86 120.2 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C87 104.8(12) . . ?
C89 C88 H88A 110.8 . . ?
C87 C88 H88A 110.8 . . ?
C89 C88 H88B 110.8 . . ?
C87 C88 H88B 110.8 . . ?
H88A C88 H88B 108.9 . . ?
C88 C89 C90 99.3(7) . . ?
C88 C89 H89A 111.9 . . ?
C90 C89 H89A 111.9 . . ?
C88 C89 H89B 111.9 . . ?
C90 C89 H89B 111.9 . . ?
H89A C89 H89B 109.6 . . ?
C91 C90 C89 98.0(9) . . ?
C91 C90 H90A 112.2 . . ?
C89 C90 H90A 112.2 . . ?
C91 C90 H90B 112.2 . . ?
C89 C90 H90B 112.2 . . ?
H90A C90 H90B 109.8 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 O5 C95 113.0(12) . . ?
C93 C92 O5 110.6(14) . . ?
C93 C92 H92A 109.5 . . ?
O5 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
O5 C92 H92B 109.5 . . ?
H92A C92 H92B 108.1 . . ?
C92 C93 C94 96.1(12) . . ?
C92 C93 H93A 112.5 . . ?
C94 C93 H93A 112.5 . . ?
C92 C93 H93B 112.5 . . ?
C94 C93 H93B 112.5 . . ?
H93A C93 H93B 110.0 . . ?
C93 C94 C95 99.9(11) . . ?
C93 C94 H94A 111.8 . . ?
C95 C94 H94A 111.8 . . ?
C93 C94 H94B 111.8 . . ?
C95 C94 H94B 111.8 . . ?
H94A C94 H94B 109.5 . . ?
O5 C95 C94 89.6(10) . . ?
O5 C95 H95A 113.7 . . ?
C94 C95 H95A 113.7 . . ?
O5 C95 H95B 113.7 . . ?
C94 C95 H95B 113.7 . . ?
H95A C95 H95B 111.0 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C96 C97 O6 125.0(14) . . ?
C96 C97 H97A 106.1 . . ?
O6 C97 H97A 106.1 . . ?
C96 C97 H97B 106.1 . . ?
O6 C97 H97B 106.1 . . ?
H97A C97 H97B 106.3 . . ?
C98 O6 C97 106.1(15) . . ?
O6 C98 C99 115.0(18) . . ?
O6 C98 H98A 108.5 . . ?
C99 C98 H98A 108.5 . . ?
O6 C98 H98B 108.5 . . ?
C99 C98 H98B 108.5 . . ?
H98A C98 H98B 107.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C4 C5 C6 0.8(4) . . . . ?
B1 C4 C5 C6 -176.6(3) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C4 C5 C6 C10 -178.9(3) . . . . ?
C5 C6 C7 C8 -1.6(4) . . . . ?
C10 C6 C7 C8 177.4(3) . . . . ?
C6 C7 C8 C9 2.2(4) . . . . ?
C6 C7 C8 C11 -175.7(3) . . . . ?
C7 C8 C9 C4 -1.3(4) . . . . ?
C11 C8 C9 C4 176.7(3) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
B1 C4 C9 C8 177.0(3) . . . . ?
C15 P1 C12 B1 166.9(2) . . . . ?
C21 P1 C12 B1 -91.0(2) . . . . ?
Mo1 P1 C12 B1 37.2(2) . . . . ?
C27 P2 C13 B1 164.3(2) . . . . ?
C33 P2 C13 B1 -94.3(2) . . . . ?
Mo1 P2 C13 B1 34.9(2) . . . . ?
C39 P3 C14 B1 163.8(2) . . . . ?
C45 P3 C14 B1 -93.4(2) . . . . ?
Mo1 P3 C14 B1 34.5(2) . . . . ?
C12 P1 C15 C16 8.0(3) . . . . ?
C21 P1 C15 C16 -98.0(3) . . . . ?
Mo1 P1 C15 C16 136.4(2) . . . . ?
C12 P1 C15 C20 -172.2(2) . . . . ?
C21 P1 C15 C20 81.8(3) . . . . ?
Mo1 P1 C15 C20 -43.7(3) . . . . ?
C20 C15 C16 C17 -0.3(5) . . . . ?
P1 C15 C16 C17 179.5(3) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C15 -0.3(5) . . . . ?
C16 C15 C20 C19 0.9(5) . . . . ?
P1 C15 C20 C19 -178.9(3) . . . . ?
C12 P1 C21 C26 136.8(3) . . . . ?
C15 P1 C21 C26 -114.1(3) . . . . ?
Mo1 P1 C21 C26 10.6(3) . . . . ?
C12 P1 C21 C22 -44.8(3) . . . . ?
C15 P1 C21 C22 64.3(3) . . . . ?
Mo1 P1 C21 C22 -171.0(2) . . . . ?
C26 C21 C22 C23 -1.5(5) . . . . ?
P1 C21 C22 C23 -179.9(3) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C22 C21 C26 C25 0.8(5) . . . . ?
P1 C21 C26 C25 179.2(2) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C13 P2 C27 C28 11.9(3) . . . . ?
C33 P2 C27 C28 -92.4(3) . . . . ?
Mo1 P2 C27 C28 140.0(2) . . . . ?
C13 P2 C27 C32 -167.7(2) . . . . ?
C33 P2 C27 C32 88.0(3) . . . . ?
Mo1 P2 C27 C32 -39.5(3) . . . . ?
C32 C27 C28 C29 -0.8(4) . . . . ?
P2 C27 C28 C29 179.6(2) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C30 C31 C32 C27 0.5(5) . . . . ?
C28 C27 C32 C31 0.3(4) . . . . ?
P2 C27 C32 C31 179.9(2) . . . . ?
C13 P2 C33 C38 128.4(2) . . . . ?
C27 P2 C33 C38 -123.8(2) . . . . ?
Mo1 P2 C33 C38 2.1(3) . . . . ?
C13 P2 C33 C34 -51.7(2) . . . . ?
C27 P2 C33 C34 56.0(2) . . . . ?
Mo1 P2 C33 C34 -178.08(18) . . . . ?
C38 C33 C34 C35 -0.8(4) . . . . ?
P2 C33 C34 C35 179.3(2) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
C34 C33 C38 C37 0.8(4) . . . . ?
P2 C33 C38 C37 -179.4(2) . . . . ?
C36 C37 C38 C33 -0.1(4) . . . . ?
C14 P3 C39 C40 0.3(3) . . . . ?
C45 P3 C39 C40 -104.5(3) . . . . ?
Mo1 P3 C39 C40 128.2(2) . . . . ?
C14 P3 C39 C44 -178.1(2) . . . . ?
C45 P3 C39 C44 77.1(3) . . . . ?
Mo1 P3 C39 C44 -50.1(3) . . . . ?
C44 C39 C40 C41 1.4(4) . . . . ?
P3 C39 C40 C41 -177.0(2) . . . . ?
C39 C40 C41 C42 -1.2(5) . . . . ?
C40 C41 C42 C43 0.0(5) . . . . ?
C41 C42 C43 C44 0.9(5) . . . . ?
C42 C43 C44 C39 -0.6(5) . . . . ?
C40 C39 C44 C43 -0.5(4) . . . . ?
P3 C39 C44 C43 178.0(2) . . . . ?
C14 P3 C45 C50 118.1(3) . . . . ?
C39 P3 C45 C50 -133.5(3) . . . . ?
Mo1 P3 C45 C50 -7.3(3) . . . . ?
C14 P3 C45 C46 -57.9(3) . . . . ?
C39 P3 C45 C46 50.4(3) . . . . ?
Mo1 P3 C45 C46 176.7(2) . . . . ?
C50 C45 C46 C47 -1.6(5) . . . . ?
P3 C45 C46 C47 174.6(3) . . . . ?
C45 C46 C47 C48 -0.3(5) . . . . ?
C9 C4 B1 C14 -2.3(4) . . . . ?
C5 C4 B1 C14 174.8(3) . . . . ?
C9 C4 B1 C12 120.0(3) . . . . ?
C5 C4 B1 C12 -62.9(3) . . . . ?
C9 C4 B1 C13 -121.9(3) . . . . ?
C5 C4 B1 C13 55.2(3) . . . . ?
P3 C14 B1 C4 161.1(2) . . . . ?
P3 C14 B1 C12 40.9(3) . . . . ?
P3 C14 B1 C13 -82.7(3) . . . . ?
P1 C12 B1 C4 154.92(19) . . . . ?
P1 C12 B1 C14 -84.1(3) . . . . ?
P1 C12 B1 C13 39.9(3) . . . . ?
P2 C13 B1 C4 159.03(19) . . . . ?
P2 C13 B1 C14 40.3(3) . . . . ?
P2 C13 B1 C12 -84.1(3) . . . . ?
C57 P4 N1 P5 -180.0(2) . . . . ?
C63 P4 N1 P5 61.7(3) . . . . ?
C51 P4 N1 P5 -62.9(3) . . . . ?
C69 P5 N1 P4 -126.0(2) . . . . ?
C75 P5 N1 P4 -4.4(3) . . . . ?
C81 P5 N1 P4 117.3(2) . . . . ?
N1 P4 C51 C52 -176.3(2) . . . . ?
C57 P4 C51 C52 -57.6(3) . . . . ?
C63 P4 C51 C52 55.5(3) . . . . ?
N1 P4 C51 C56 1.4(3) . . . . ?
C57 P4 C51 C56 120.1(2) . . . . ?
C63 P4 C51 C56 -126.7(2) . . . . ?
C46 C45 C50 C49 2.2(5) . . . . ?
P3 C45 C50 C49 -173.9(3) . . . . ?
C45 C50 C49 C48 -0.9(6) . . . . ?
C46 C47 C48 C49 1.6(6) . . . . ?
C50 C49 C48 C47 -1.1(6) . . . . ?
C56 C51 C52 C53 2.0(4) . . . . ?
P4 C51 C52 C53 179.8(2) . . . . ?
C51 C52 C53 C54 -0.3(5) . . . . ?
C52 C53 C54 C55 -1.0(5) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C54 C55 C56 C51 1.2(5) . . . . ?
C52 C51 C56 C55 -2.4(4) . . . . ?
P4 C51 C56 C55 179.8(2) . . . . ?
N1 P4 C57 C62 -151.1(3) . . . . ?
C63 P4 C57 C62 -27.5(3) . . . . ?
C51 P4 C57 C62 86.8(3) . . . . ?
N1 P4 C57 C58 35.1(3) . . . . ?
C63 P4 C57 C58 158.7(2) . . . . ?
C51 P4 C57 C58 -87.0(3) . . . . ?
C62 C57 C58 C59 -0.7(5) . . . . ?
P4 C57 C58 C59 173.2(2) . . . . ?
C57 C58 C59 C60 0.1(5) . . . . ?
C58 C59 C60 C61 0.5(5) . . . . ?
C59 C60 C61 C62 -0.5(5) . . . . ?
C58 C57 C62 C61 0.7(5) . . . . ?
P4 C57 C62 C61 -173.1(2) . . . . ?
C60 C61 C62 C57 -0.1(5) . . . . ?
N1 P4 C63 C64 65.8(3) . . . . ?
C57 P4 C63 C64 -53.8(3) . . . . ?
C51 P4 C63 C64 -166.6(3) . . . . ?
N1 P4 C63 C68 -112.2(3) . . . . ?
C57 P4 C63 C68 128.2(3) . . . . ?
C51 P4 C63 C68 15.4(3) . . . . ?
C68 C63 C64 C65 -1.4(5) . . . . ?
P4 C63 C64 C65 -179.4(3) . . . . ?
C63 C64 C65 C66 1.3(6) . . . . ?
C64 C65 C66 C67 -0.1(6) . . . . ?
C65 C66 C67 C68 -0.9(6) . . . . ?
C66 C67 C68 C63 0.8(5) . . . . ?
C64 C63 C68 C67 0.3(5) . . . . ?
P4 C63 C68 C67 178.3(3) . . . . ?
N1 P5 C69 C74 158.3(3) . . . . ?
C75 P5 C69 C74 32.5(4) . . . . ?
C81 P5 C69 C74 -84.1(3) . . . . ?
N1 P5 C69 C70 -25.8(3) . . . . ?
C75 P5 C69 C70 -151.6(3) . . . . ?
C81 P5 C69 C70 91.8(3) . . . . ?
C74 C69 C70 C71 0.8(5) . . . . ?
P5 C69 C70 C71 -175.2(3) . . . . ?
C69 C70 C71 C72 -0.7(5) . . . . ?
C70 C71 C72 C73 0.0(6) . . . . ?
C71 C72 C73 C74 0.6(7) . . . . ?
C70 C69 C74 C73 -0.2(6) . . . . ?
P5 C69 C74 C73 175.7(3) . . . . ?
C72 C73 C74 C69 -0.5(7) . . . . ?
N1 P5 C75 C76 -73.7(3) . . . . ?
C69 P5 C75 C76 49.2(3) . . . . ?
C81 P5 C75 C76 164.7(3) . . . . ?
N1 P5 C75 C80 97.8(3) . . . . ?
C69 P5 C75 C80 -139.3(3) . . . . ?
C81 P5 C75 C80 -23.7(3) . . . . ?
C80 C75 C76 C77 -0.4(5) . . . . ?
P5 C75 C76 C77 171.3(3) . . . . ?
C75 C76 C77 C78 -0.8(6) . . . . ?
C76 C77 C78 C79 1.4(6) . . . . ?
C77 C78 C79 C80 -0.8(6) . . . . ?
C78 C79 C80 C75 -0.4(5) . . . . ?
C76 C75 C80 C79 1.0(5) . . . . ?
P5 C75 C80 C79 -170.6(3) . . . . ?
N1 P5 C81 C82 4.7(3) . . . . ?
C69 P5 C81 C82 -113.9(3) . . . . ?
C75 P5 C81 C82 130.2(3) . . . . ?
N1 P5 C81 C86 -175.8(3) . . . . ?
C69 P5 C81 C86 65.6(3) . . . . ?
C75 P5 C81 C86 -50.3(3) . . . . ?
C86 C81 C82 C83 1.7(5) . . . . ?
P5 C81 C82 C83 -178.8(3) . . . . ?
C81 C82 C83 C84 -0.2(5) . . . . ?
C82 C83 C84 C85 -0.9(6) . . . . ?
C83 C84 C85 C86 0.5(6) . . . . ?
C84 C85 C86 C81 1.0(6) . . . . ?
C82 C81 C86 C85 -2.1(5) . . . . ?
P5 C81 C86 C85 178.4(3) . . . . ?
C87 C88 C89 C90 -179.0(11) . . . . ?
C88 C89 C90 C91 175.7(12) . . . . ?
C95 O5 C92 C93 14(2) . . . . ?
O5 C92 C93 C94 -43.2(16) . . . . ?
C92 C93 C94 C95 54.5(16) . . . . ?
C92 O5 C95 C94 20.4(16) . . . . ?
C93 C94 C95 O5 -43.2(15) . . . . ?
C96 C97 O6 C98 42(2) . . . . ?
C97 O6 C98 C99 171.4(16) . . . . ?

_refine_diff_density_max         0.726
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_17157zz
_database_code_depnum_ccdc_archive 'CCDC 1824324'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            17157zz
_chemical_melting_point          ?
_chemical_formula_moiety         "C50 H39 B F6 Mo O3 P3, C36 H30 N P2'"
_chemical_formula_sum            'C86 H69 B F6 Mo N O3 P5'
_chemical_formula_weight         1540.02

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   13.7990(13)
_cell_length_b                   14.3427(15)
_cell_length_c                   21.051(2)
_cell_angle_alpha                72.406(4)
_cell_angle_beta                 81.517(4)
_cell_angle_gamma                81.554(4)
_cell_volume                     3904.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2954
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      26.31

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   0.6685
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.334
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / McCalester Univ.'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71923
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16015
_reflns_number_gt                12798
_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.

 ==============================================================================
 
 PLATON/SQUEEZE RESULTS N: No S.U.'s (esd) on observed/calculated parameters.
 ------------------------------------------------------------------------------
 N: Number of moved primary input atoms: ................................  172
 N: Number of Ignored Lines on INPUT ....................................    4
           of which blank in column 1 ...................................    4
 W: Number of unusual anisotropic displacement parameters ...............    1
 N: Total Potential Solvent Accessible Void Vol ................   402.9 Ang^3
 N: Electron Count / Cell =     26 

 A void volume of 408.6 Ang^3 could be occupied by approxiamtely 20 non-
 hydrogen atoms. Crystallization solvents are diethylether and THF. The 
 electron count/Cell if fully-occupied would be approximately 160 electrons/
 Cell. Platon/Squeeze suggests the voids are approximately 15% occupied.
 ==============================================================================

;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0379P)²+3.2169P] 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         16015
_refine_ls_number_parameters     928
_refine_ls_number_restraints     882
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.059
_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
Mo1 Mo 0.66741(2) 0.48603(2) 0.70889(2) 0.01549(6) Uani 1 1 d . U . . .
P1 P 0.80781(4) 0.35196(4) 0.74094(3) 0.01692(13) Uani 1 1 d . U . . .
P2 P 0.59027(4) 0.35476(4) 0.68194(3) 0.01519(12) Uani 1 1 d . U . . .
P3 P 0.59349(4) 0.40622(4) 0.82803(3) 0.01640(12) Uani 1 1 d . U . . .
B1 B 0.66139(19) 0.21387(19) 0.80221(13) 0.0180(5) Uani 1 1 d . U . . .
C1 C 0.73398(18) 0.58757(18) 0.72549(12) 0.0238(5) Uani 1 1 d . U . . .
O1 O 0.77557(14) 0.64998(13) 0.72997(10) 0.0363(5) Uani 1 1 d . U . . .
C2 C 0.72587(17) 0.53826(17) 0.61578(12) 0.0208(5) Uani 1 1 d . U . . .
O2 O 0.75886(13) 0.57343(13) 0.56154(9) 0.0316(4) Uani 1 1 d . U . . .
C3 C 0.55175(17) 0.58307(17) 0.68484(11) 0.0192(5) Uani 1 1 d . U . . .
O3 O 0.48553(13) 0.64211(12) 0.66876(9) 0.0268(4) Uani 1 1 d . U . . .
C4 C 0.87038(17) 0.34250(18) 0.81495(12) 0.0208(5) Uani 1 1 d . U . . .
C5 C 0.85598(18) 0.41839(19) 0.84452(13) 0.0266(5) Uani 1 1 d . U . . .
H5A H 0.8144 0.4764 0.8260 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9013(2) 0.4110(2) 0.90076(14) 0.0348(6) Uani 1 1 d . U . . .
H6A H 0.8908 0.4639 0.9203 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9615(2) 0.3271(2) 0.92842(14) 0.0353(6) Uani 1 1 d . U . . .
H7A H 0.9925 0.3220 0.9669 0.042 Uiso 1 1 calc R U . . .
C8 C 0.97656(19) 0.2506(2) 0.89987(13) 0.0321(6) Uani 1 1 d . U . . .
H8A H 1.0174 0.1924 0.9191 0.038 Uiso 1 1 calc R U . . .
C9 C 0.93228(18) 0.25828(19) 0.84324(13) 0.0266(5) Uani 1 1 d . U . . .
H9A H 0.9441 0.2057 0.8234 0.032 Uiso 1 1 calc R U . . .
C10 C 0.91479(17) 0.36111(18) 0.67672(12) 0.0205(5) Uani 1 1 d . U . . .
C11 C 0.95449(18) 0.45076(19) 0.65171(13) 0.0258(5) Uani 1 1 d . U . . .
H11A H 0.9301 0.5029 0.6708 0.031 Uiso 1 1 calc R U . . .
C12 C 1.02946(19) 0.4644(2) 0.59894(14) 0.0323(6) Uani 1 1 d . U . . .
H12A H 1.0566 0.5255 0.5827 0.039 Uiso 1 1 calc R U . . .
C13 C 1.06480(19) 0.3900(2) 0.57001(13) 0.0313(6) Uani 1 1 d . U . . .
H13A H 1.1151 0.4001 0.5334 0.038 Uiso 1 1 calc R U . . .
C14 C 1.02634(18) 0.3002(2) 0.59483(12) 0.0276(6) Uani 1 1 d . U . . .
H14A H 1.0505 0.2485 0.5752 0.033 Uiso 1 1 calc R U . . .
C15 C 0.95252(18) 0.28571(19) 0.64839(12) 0.0239(5) Uani 1 1 d . U . . .
H15A H 0.9276 0.2236 0.6658 0.029 Uiso 1 1 calc R U . . .
C16 C 0.65167(17) 0.30424(16) 0.61250(11) 0.0182(5) Uani 1 1 d . U . . .
C17 C 0.74374(17) 0.32684(17) 0.58005(11) 0.0193(5) Uani 1 1 d . U . . .
H17A H 0.7778 0.3697 0.5933 0.023 Uiso 1 1 calc R U . . .
C18 C 0.78695(18) 0.28772(18) 0.52843(12) 0.0235(5) Uani 1 1 d . U . . .
H18A H 0.8507 0.3031 0.5072 0.028 Uiso 1 1 calc R U . . .
C19 C 0.73780(19) 0.22654(18) 0.50770(13) 0.0270(6) Uani 1 1 d . U . . .
H19A H 0.7674 0.2001 0.4723 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6448(2) 0.20421(18) 0.53918(13) 0.0271(6) Uani 1 1 d . U . . .
H20A H 0.6103 0.1624 0.5253 0.033 Uiso 1 1 calc R U . . .
C21 C 0.60257(18) 0.24290(17) 0.59075(12) 0.0226(5) Uani 1 1 d . U . . .
H21A H 0.5388 0.2275 0.6119 0.027 Uiso 1 1 calc R U . . .
C22 C 0.47153(16) 0.39867(16) 0.64751(11) 0.0167(5) Uani 1 1 d . U . . .
C23 C 0.47163(17) 0.48081(17) 0.59120(11) 0.0189(5) Uani 1 1 d . U . . .
H23A H 0.5291 0.5141 0.5761 0.023 Uiso 1 1 calc R U . . .
C24 C 0.38905(17) 0.51440(17) 0.55710(12) 0.0211(5) Uani 1 1 d . U . . .
H24A H 0.3902 0.5701 0.5186 0.025 Uiso 1 1 calc R U . . .
C25 C 0.30502(18) 0.46692(17) 0.57902(12) 0.0225(5) Uani 1 1 d . U . . .
H25A H 0.2488 0.4890 0.5551 0.027 Uiso 1 1 calc R U . . .
C26 C 0.30289(18) 0.38733(18) 0.63570(13) 0.0255(5) Uani 1 1 d . U . . .
H26A H 0.2444 0.3558 0.6513 0.031 Uiso 1 1 calc R U . . .
C27 C 0.38585(17) 0.35281(17) 0.67025(12) 0.0213(5) Uani 1 1 d . U . . .
H27A H 0.3838 0.2980 0.7093 0.026 Uiso 1 1 calc R U . . .
C28 C 0.45825(17) 0.40757(17) 0.84281(11) 0.0183(5) Uani 1 1 d . U . . .
C29 C 0.40088(18) 0.49814(18) 0.82388(12) 0.0228(5) Uani 1 1 d . U . . .
H29A H 0.4324 0.5559 0.8022 0.027 Uiso 1 1 calc R U . . .
C30 C 0.29899(18) 0.50548(19) 0.83606(13) 0.0265(5) Uani 1 1 d . U . . .
H30A H 0.2615 0.5679 0.8229 0.032 Uiso 1 1 calc R U . . .
C31 C 0.25154(19) 0.42213(19) 0.86730(13) 0.0265(5) Uani 1 1 d . U . . .
H31A H 0.1817 0.4269 0.8754 0.032 Uiso 1 1 calc R U . . .
C32 C 0.30704(18) 0.33194(19) 0.88662(12) 0.0249(5) Uani 1 1 d . U . . .
H32A H 0.2751 0.2745 0.9083 0.030 Uiso 1 1 calc R U . . .
C33 C 0.40927(17) 0.32453(18) 0.87456(12) 0.0207(5) Uani 1 1 d . U . . .
H33A H 0.4463 0.2619 0.8882 0.025 Uiso 1 1 calc R U . . .
C34 C 0.60982(17) 0.46125(17) 0.89370(11) 0.0193(5) Uani 1 1 d . U . . .
C35 C 0.6190(2) 0.56121(19) 0.87685(13) 0.0296(6) Uani 1 1 d . U . . .
H35A H 0.6167 0.6002 0.8316 0.036 Uiso 1 1 calc R U . . .
C36 C 0.6314(2) 0.6049(2) 0.92514(14) 0.0374(7) Uani 1 1 d . U . . .
H36A H 0.6372 0.6734 0.9130 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6352(2) 0.5486(2) 0.99094(14) 0.0331(6) Uani 1 1 d . U . . .
H37A H 0.6451 0.5780 1.0240 0.040 Uiso 1 1 calc R U . . .
C38 C 0.62486(19) 0.4501(2) 1.00838(13) 0.0299(6) Uani 1 1 d . U . . .
H38A H 0.6265 0.4116 1.0538 0.036 Uiso 1 1 calc R U . . .
C39 C 0.61204(18) 0.40616(19) 0.96032(12) 0.0245(5) Uani 1 1 d . U . . .
H39A H 0.6047 0.3379 0.9731 0.029 Uiso 1 1 calc R U . . .
C40 C 0.77058(17) 0.22973(16) 0.75738(11) 0.0184(5) Uani 1 1 d . U . . .
H40A H 0.7687 0.2167 0.7140 0.022 Uiso 1 1 calc R U . . .
H40B H 0.8210 0.1808 0.7815 0.022 Uiso 1 1 calc R U . . .
C41 C 0.57315(17) 0.24288(16) 0.75122(11) 0.0172(5) Uani 1 1 d . U . . .
H41A H 0.5086 0.2521 0.7775 0.021 Uiso 1 1 calc R U . . .
H41B H 0.5718 0.1875 0.7326 0.021 Uiso 1 1 calc R U . . .
C42 C 0.64004(17) 0.27696(16) 0.85890(11) 0.0177(5) Uani 1 1 d . U . . .
H42A H 0.7022 0.2729 0.8782 0.021 Uiso 1 1 calc R U . . .
H42B H 0.5920 0.2443 0.8957 0.021 Uiso 1 1 calc R U . . .
C43 C 0.66063(17) 0.09891(17) 0.84848(11) 0.0187(5) Uani 1 1 d . U . . .
C44 C 0.74250(18) 0.04854(18) 0.88155(12) 0.0231(5) Uani 1 1 d . U . . .
H44A H 0.8005 0.0806 0.8739 0.028 Uiso 1 1 calc R U . . .
C45 C 0.74239(19) -0.04561(18) 0.92478(12) 0.0258(5) Uani 1 1 d . U . . .
C46 C 0.6588(2) -0.09506(18) 0.93869(12) 0.0270(6) Uani 1 1 d . U . . .
H46A H 0.6587 -0.1600 0.9681 0.032 Uiso 1 1 calc R U . . .
C47 C 0.57592(19) -0.04660(17) 0.90841(12) 0.0236(5) Uani 1 1 d . U . . .
C48 C 0.57773(18) 0.04786(17) 0.86383(11) 0.0206(5) Uani 1 1 d . U . . .
H48A H 0.5200 0.0786 0.8431 0.025 Uiso 1 1 calc R U . . .
C49 C 0.8333(2) -0.0964(2) 0.95685(14) 0.0372(7) Uani 1 1 d . U . . .
F1 F 0.8789(2) -0.1640(2) 0.93210(16) 0.1195(13) Uani 1 1 d . U . . .
F2 F 0.90136(13) -0.03452(15) 0.95198(11) 0.0694(7) Uani 1 1 d . U . . .
F3 F 0.81643(14) -0.13230(17) 1.02230(9) 0.0688(7) Uani 1 1 d . U . . .
C50 C 0.4842(2) -0.09553(19) 0.92279(13) 0.0313(6) Uani 1 1 d . U . . .
F4 F 0.46531(14) -0.12337(13) 0.87082(9) 0.0471(4) Uani 1 1 d . U . . .
F5 F 0.48614(14) -0.17657(13) 0.97478(9) 0.0522(5) Uani 1 1 d . U . . .
F6 F 0.40380(12) -0.03588(13) 0.93552(10) 0.0494(5) Uani 1 1 d . U . . .
N1 N 0.25008(14) 0.91676(15) 0.67993(10) 0.0223(4) Uani 1 1 d . U . . .
P4 P 0.31962(4) 0.99852(4) 0.67314(3) 0.01790(13) Uani 1 1 d . U . . .
C51 C 0.43995(17) 0.94395(17) 0.69603(12) 0.0211(5) Uani 1 1 d . U . . .
C52 C 0.51208(18) 1.0049(2) 0.69130(13) 0.0287(6) Uani 1 1 d . U . . .
H52A H 0.4968 1.0743 0.6767 0.034 Uiso 1 1 calc R U . . .
C53 C 0.6056(2) 0.9651(2) 0.70773(14) 0.0350(6) Uani 1 1 d . U . . .
H53A H 0.6540 1.0071 0.7055 0.042 Uiso 1 1 calc R U . . .
C54 C 0.6284(2) 0.8653(2) 0.72719(15) 0.0380(7) Uani 1 1 d . U . . .
H54A H 0.6928 0.8380 0.7384 0.046 Uiso 1 1 calc R U . . .
C55 C 0.5589(2) 0.8045(2) 0.73059(16) 0.0392(7) Uani 1 1 d . U . . .
H55A H 0.5757 0.7352 0.7432 0.047 Uiso 1 1 calc R U . . .
C56 C 0.4633(2) 0.84367(19) 0.71555(14) 0.0295(6) Uani 1 1 d . U . . .
H56A H 0.4149 0.8013 0.7188 0.035 Uiso 1 1 calc R U . . .
C57 C 0.27570(17) 1.08193(17) 0.72243(12) 0.0195(5) Uani 1 1 d . U . . .
C58 C 0.31716(18) 1.07569(18) 0.78015(12) 0.0227(5) Uani 1 1 d . U . . .
H58A H 0.3721 1.0287 0.7930 0.027 Uiso 1 1 calc R U . . .
C59 C 0.27836(19) 1.13773(19) 0.81867(13) 0.0267(6) Uani 1 1 d . U . . .
H59A H 0.3071 1.1337 0.8579 0.032 Uiso 1 1 calc R U . . .
C60 C 0.19756(18) 1.20594(19) 0.80045(13) 0.0262(5) Uani 1 1 d . U . . .
H60A H 0.1715 1.2489 0.8269 0.031 Uiso 1 1 calc R U . . .
C61 C 0.15487(18) 1.21132(18) 0.74376(13) 0.0246(5) Uani 1 1 d . U . . .
H61A H 0.0989 1.2573 0.7317 0.030 Uiso 1 1 calc R U . . .
C62 C 0.19354(17) 1.15005(17) 0.70471(12) 0.0218(5) Uani 1 1 d . U . . .
H62A H 0.1643 1.1541 0.6657 0.026 Uiso 1 1 calc R U . . .
C63 C 0.33747(18) 1.07008(18) 0.58711(12) 0.0239(5) Uani 1 1 d . U . . .
C64 C 0.35707(19) 1.16789(18) 0.56930(13) 0.0262(5) Uani 1 1 d . U . . .
H64A H 0.3556 1.1997 0.6031 0.031 Uiso 1 1 calc R U . . .
C65 C 0.3786(2) 1.2186(2) 0.50280(14) 0.0378(7) Uani 1 1 d . U . . .
H65A H 0.3924 1.2851 0.4910 0.045 Uiso 1 1 calc R U . . .
C66 C 0.3801(3) 1.1739(3) 0.45371(17) 0.0681(12) Uani 1 1 d . U . . .
H66A H 0.3954 1.2091 0.4080 0.082 Uiso 1 1 calc R U . . .
C67 C 0.3593(4) 1.0774(3) 0.47056(17) 0.0888(17) Uani 1 1 d . U . . .
H67A H 0.3598 1.0467 0.4364 0.107 Uiso 1 1 calc R U . . .
C68 C 0.3377(3) 1.0253(2) 0.53728(15) 0.0555(10) Uani 1 1 d . U . . .
H68A H 0.3232 0.9592 0.5487 0.067 Uiso 1 1 calc R U . . .
P5 P 0.15645(4) 0.87663(4) 0.72819(3) 0.02070(13) Uani 1 1 d . U . . .
C69 C 0.15137(18) 0.75474(18) 0.72304(13) 0.0239(5) Uani 1 1 d . U . . .
C70 C 0.22759(19) 0.71107(18) 0.68734(12) 0.0253(5) Uani 1 1 d . U . . .
H70A H 0.2833 0.7451 0.6665 0.030 Uiso 1 1 calc R U . . .
C71 C 0.2228(2) 0.6180(2) 0.68204(14) 0.0322(6) Uani 1 1 d . U . . .
H71A H 0.2755 0.5879 0.6580 0.039 Uiso 1 1 calc R U . . .
C72 C 0.1414(2) 0.5687(2) 0.71164(15) 0.0366(7) Uani 1 1 d . U . . .
H72A H 0.1377 0.5053 0.7074 0.044 Uiso 1 1 calc R U . . .
C73 C 0.0657(2) 0.6115(2) 0.74726(18) 0.0448(8) Uani 1 1 d . U . . .
H73A H 0.0101 0.5772 0.7679 0.054 Uiso 1 1 calc R U . . .
C74 C 0.0701(2) 0.7046(2) 0.75336(17) 0.0409(7) Uani 1 1 d . U . . .
H74A H 0.0177 0.7338 0.7781 0.049 Uiso 1 1 calc R U . . .
C75 C 0.15807(18) 0.86986(18) 0.81494(13) 0.0238(5) Uani 1 1 d . U . . .
C76 C 0.2057(2) 0.7874(2) 0.85718(15) 0.0421(7) Uani 1 1 d . U . . .
H76A H 0.2322 0.7326 0.8413 0.051 Uiso 1 1 calc R U . . .
C77 C 0.2145(3) 0.7847(3) 0.92234(16) 0.0546(9) Uani 1 1 d . U . . .
H77A H 0.2466 0.7278 0.9511 0.065 Uiso 1 1 calc R U . . .
C78 C 0.1774(2) 0.8635(2) 0.94567(15) 0.0408(7) Uani 1 1 d . U . . .
H78A H 0.1844 0.8613 0.9903 0.049 Uiso 1 1 calc R U . . .
C79 C 0.1300(2) 0.9459(2) 0.90460(14) 0.0316(6) Uani 1 1 d . U . . .
H79A H 0.1040 1.0005 0.9210 0.038 Uiso 1 1 calc R U . . .
C80 C 0.12018(18) 0.94928(19) 0.83949(13) 0.0265(5) Uani 1 1 d . U . . .
H80A H 0.0873 1.0062 0.8113 0.032 Uiso 1 1 calc R U . . .
C81 C 0.04315(18) 0.94783(18) 0.70123(13) 0.0245(5) Uani 1 1 d . U . . .
C82 C -0.04440(18) 0.94513(19) 0.74406(14) 0.0276(6) Uani 1 1 d . U . . .
H82A H -0.0445 0.9087 0.7900 0.033 Uiso 1 1 calc R U . . .
C83 C -0.1310(2) 0.9951(2) 0.71996(15) 0.0339(6) Uani 1 1 d . U . . .
H83A H -0.1903 0.9936 0.7494 0.041 Uiso 1 1 calc R U . . .
C84 C -0.1315(2) 1.0476(2) 0.65285(16) 0.0367(7) Uani 1 1 d . U . . .
H84A H -0.1913 1.0817 0.6364 0.044 Uiso 1 1 calc R U . . .
C85 C -0.0453(2) 1.0506(2) 0.60987(15) 0.0368(7) Uani 1 1 d . U . . .
H85A H -0.0460 1.0865 0.5639 0.044 Uiso 1 1 calc R U . . .
C86 C 0.0424(2) 1.00111(19) 0.63374(14) 0.0308(6) Uani 1 1 d . U . . .
H86A H 0.1017 1.0036 0.6042 0.037 Uiso 1 1 calc R 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
Mo1 C2 1.969(3) . ?
Mo1 C1 1.970(3) . ?
Mo1 C3 1.975(2) . ?
Mo1 P2 2.5323(6) . ?
Mo1 P1 2.5323(6) . ?
Mo1 P3 2.5482(7) . ?
P1 C40 1.817(2) . ?
P1 C10 1.840(2) . ?
P1 C4 1.851(2) . ?
P2 C41 1.831(2) . ?
P2 C22 1.838(2) . ?
P2 C16 1.864(2) . ?
P3 C42 1.821(2) . ?
P3 C34 1.841(2) . ?
P3 C28 1.844(2) . ?
B1 C43 1.643(3) . ?
B1 C40 1.662(3) . ?
B1 C41 1.666(3) . ?
B1 C42 1.673(3) . ?
C1 O1 1.165(3) . ?
C2 O2 1.154(3) . ?
C3 O3 1.165(3) . ?
C4 C5 1.386(3) . ?
C4 C9 1.398(3) . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.380(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.389(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.390(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.378(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(3) . ?
C16 C21 1.397(3) . ?
C17 C18 1.389(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.390(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.390(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.384(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(3) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.394(3) . ?
C28 C29 1.397(3) . ?
C29 C30 1.386(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.385(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(3) . ?
C34 C39 1.388(3) . ?
C35 C36 1.386(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.373(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.394(3) . ?
C43 C44 1.404(3) . ?
C44 C45 1.382(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.391(4) . ?
C45 C49 1.498(4) . ?
C46 C47 1.382(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.397(3) . ?
C47 C50 1.485(4) . ?
C48 H48A 0.9500 . ?
C49 F1 1.280(4) . ?
C49 F3 1.315(3) . ?
C49 F2 1.358(4) . ?
C50 F5 1.334(3) . ?
C50 F4 1.343(3) . ?
C50 F6 1.344(3) . ?
N1 P4 1.583(2) . ?
N1 P5 1.584(2) . ?
P4 C63 1.792(3) . ?
P4 C51 1.797(2) . ?
P4 C57 1.796(2) . ?
C51 C56 1.374(3) . ?
C51 C52 1.392(3) . ?
C52 C53 1.381(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.367(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.369(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.398(4) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.391(3) . ?
C57 C62 1.399(3) . ?
C58 C59 1.380(3) . ?
C58 H58A 0.9500 . ?
C59 C60 1.388(3) . ?
C59 H59A 0.9500 . ?
C60 C61 1.384(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.379(3) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C68 1.385(4) . ?
C63 C64 1.395(3) . ?
C64 C65 1.379(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.368(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.382(5) . ?
C66 H66A 0.9500 . ?
C67 C68 1.388(5) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
P5 C69 1.796(2) . ?
P5 C75 1.802(3) . ?
P5 C81 1.803(2) . ?
C69 C70 1.386(4) . ?
C69 C74 1.390(4) . ?
C70 C71 1.385(4) . ?
C70 H70A 0.9500 . ?
C71 C72 1.382(4) . ?
C71 H71A 0.9500 . ?
C72 C73 1.374(4) . ?
C72 H72A 0.9500 . ?
C73 C74 1.390(4) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 C76 1.389(4) . ?
C75 C80 1.393(3) . ?
C76 C77 1.383(4) . ?
C76 H76A 0.9500 . ?
C77 C78 1.368(4) . ?
C77 H77A 0.9500 . ?
C78 C79 1.377(4) . ?
C78 H78A 0.9500 . ?
C79 C80 1.383(4) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C82 1.395(4) . ?
C81 C86 1.396(4) . ?
C82 C83 1.381(4) . ?
C82 H82A 0.9500 . ?
C83 C84 1.386(4) . ?
C83 H83A 0.9500 . ?
C84 C85 1.381(4) . ?
C84 H84A 0.9500 . ?
C85 C86 1.390(4) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?

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
C2 Mo1 C1 83.88(10) . . ?
C2 Mo1 C3 87.06(9) . . ?
C1 Mo1 C3 89.95(9) . . ?
C2 Mo1 P2 93.10(7) . . ?
C1 Mo1 P2 176.49(7) . . ?
C3 Mo1 P2 91.69(7) . . ?
C2 Mo1 P1 94.63(7) . . ?
C1 Mo1 P1 93.97(7) . . ?
C3 Mo1 P1 175.88(7) . . ?
P2 Mo1 P1 84.47(2) . . ?
C2 Mo1 P3 175.88(7) . . ?
C1 Mo1 P3 99.52(7) . . ?
C3 Mo1 P3 95.24(7) . . ?
P2 Mo1 P3 83.42(2) . . ?
P1 Mo1 P3 82.85(2) . . ?
C40 P1 C10 106.30(11) . . ?
C40 P1 C4 103.62(11) . . ?
C10 P1 C4 99.77(10) . . ?
C40 P1 Mo1 112.27(8) . . ?
C10 P1 Mo1 113.93(7) . . ?
C4 P1 Mo1 119.39(8) . . ?
C41 P2 C22 107.54(10) . . ?
C41 P2 C16 102.20(10) . . ?
C22 P2 C16 96.52(10) . . ?
C41 P2 Mo1 115.51(8) . . ?
C22 P2 Mo1 113.82(7) . . ?
C16 P2 Mo1 118.97(8) . . ?
C42 P3 C34 105.11(10) . . ?
C42 P3 C28 104.52(11) . . ?
C34 P3 C28 98.11(10) . . ?
C42 P3 Mo1 112.50(8) . . ?
C34 P3 Mo1 117.60(8) . . ?
C28 P3 Mo1 117.12(7) . . ?
C43 B1 C40 109.69(18) . . ?
C43 B1 C41 110.10(19) . . ?
C40 B1 C41 109.78(18) . . ?
C43 B1 C42 103.23(18) . . ?
C40 B1 C42 112.04(19) . . ?
C41 B1 C42 111.83(18) . . ?
O1 C1 Mo1 174.7(2) . . ?
O2 C2 Mo1 176.7(2) . . ?
O3 C3 Mo1 177.7(2) . . ?
C5 C4 C9 118.1(2) . . ?
C5 C4 P1 120.78(18) . . ?
C9 C4 P1 121.13(19) . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C4 120.8(2) . . ?
C8 C9 H9A 119.6 . . ?
C4 C9 H9A 119.6 . . ?
C15 C10 C11 118.6(2) . . ?
C15 C10 P1 123.04(19) . . ?
C11 C10 P1 118.11(19) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C10 C15 C14 120.7(2) . . ?
C10 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C21 118.1(2) . . ?
C17 C16 P2 122.64(18) . . ?
C21 C16 P2 119.26(18) . . ?
C16 C17 C18 120.9(2) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 119.4(2) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C16 121.4(2) . . ?
C20 C21 H21A 119.3 . . ?
C16 C21 H21A 119.3 . . ?
C27 C22 C23 118.8(2) . . ?
C27 C22 P2 125.16(17) . . ?
C23 C22 P2 115.84(17) . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C22 C27 C26 119.9(2) . . ?
C22 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C33 C28 C29 117.6(2) . . ?
C33 C28 P3 124.26(17) . . ?
C29 C28 P3 118.10(18) . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C32 C31 C30 119.2(2) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33A 119.5 . . ?
C28 C33 H33A 119.5 . . ?
C35 C34 C39 118.4(2) . . ?
C35 C34 P3 119.53(18) . . ?
C39 C34 P3 122.06(18) . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C37 C38 C39 120.6(2) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C38 C39 C34 120.5(2) . . ?
C38 C39 H39A 119.8 . . ?
C34 C39 H39A 119.8 . . ?
B1 C40 P1 114.07(15) . . ?
B1 C40 H40A 108.7 . . ?
P1 C40 H40A 108.7 . . ?
B1 C40 H40B 108.7 . . ?
P1 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
B1 C41 P2 113.03(16) . . ?
B1 C41 H41A 109.0 . . ?
P2 C41 H41A 109.0 . . ?
B1 C41 H41B 109.0 . . ?
P2 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
B1 C42 P3 115.91(15) . . ?
B1 C42 H42A 108.3 . . ?
P3 C42 H42A 108.3 . . ?
B1 C42 H42B 108.3 . . ?
P3 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C48 C43 C44 115.0(2) . . ?
C48 C43 B1 123.7(2) . . ?
C44 C43 B1 121.0(2) . . ?
C45 C44 C43 122.8(2) . . ?
C45 C44 H44A 118.6 . . ?
C43 C44 H44A 118.6 . . ?
C44 C45 C46 120.9(2) . . ?
C44 C45 C49 120.2(2) . . ?
C46 C45 C49 119.0(2) . . ?
C47 C46 C45 117.8(2) . . ?
C47 C46 H46A 121.1 . . ?
C45 C46 H46A 121.1 . . ?
C46 C47 C48 120.6(2) . . ?
C46 C47 C50 119.9(2) . . ?
C48 C47 C50 119.5(2) . . ?
C43 C48 C47 122.8(2) . . ?
C43 C48 H48A 118.6 . . ?
C47 C48 H48A 118.6 . . ?
F1 C49 F3 109.3(3) . . ?
F1 C49 F2 105.3(3) . . ?
F3 C49 F2 100.9(2) . . ?
F1 C49 C45 114.1(3) . . ?
F3 C49 C45 112.9(2) . . ?
F2 C49 C45 113.3(2) . . ?
F5 C50 F4 105.9(2) . . ?
F5 C50 F6 107.1(2) . . ?
F4 C50 F6 104.7(2) . . ?
F5 C50 C47 113.4(2) . . ?
F4 C50 C47 112.7(2) . . ?
F6 C50 C47 112.4(2) . . ?
P4 N1 P5 136.12(14) . . ?
N1 P4 C63 109.31(11) . . ?
N1 P4 C51 111.03(11) . . ?
C63 P4 C51 106.10(12) . . ?
N1 P4 C57 115.26(11) . . ?
C63 P4 C57 107.76(11) . . ?
C51 P4 C57 106.95(11) . . ?
C56 C51 C52 119.4(2) . . ?
C56 C51 P4 121.46(19) . . ?
C52 C51 P4 119.09(18) . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52A 119.8 . . ?
C51 C52 H52A 119.8 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C51 C56 C55 119.5(3) . . ?
C51 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
C58 C57 C62 119.5(2) . . ?
C58 C57 P4 121.49(18) . . ?
C62 C57 P4 118.88(18) . . ?
C59 C58 C57 119.9(2) . . ?
C59 C58 H58A 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C58 C59 C60 120.3(2) . . ?
C58 C59 H59A 119.8 . . ?
C60 C59 H59A 119.8 . . ?
C61 C60 C59 120.0(2) . . ?
C61 C60 H60A 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C62 C61 C60 120.1(2) . . ?
C62 C61 H61A 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C61 C62 C57 120.2(2) . . ?
C61 C62 H62A 119.9 . . ?
C57 C62 H62A 119.9 . . ?
C68 C63 C64 119.3(2) . . ?
C68 C63 P4 119.1(2) . . ?
C64 C63 P4 121.52(19) . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64A 119.9 . . ?
C63 C64 H64A 119.9 . . ?
C66 C65 C64 120.4(3) . . ?
C66 C65 H65A 119.8 . . ?
C64 C65 H65A 119.8 . . ?
C65 C66 C67 120.0(3) . . ?
C65 C66 H66A 120.0 . . ?
C67 C66 H66A 120.0 . . ?
C66 C67 C68 120.2(3) . . ?
C66 C67 H67A 119.9 . . ?
C68 C67 H67A 119.9 . . ?
C63 C68 C67 119.8(3) . . ?
C63 C68 H68A 120.1 . . ?
C67 C68 H68A 120.1 . . ?
N1 P5 C69 106.68(11) . . ?
N1 P5 C75 114.99(11) . . ?
C69 P5 C75 108.29(12) . . ?
N1 P5 C81 112.21(11) . . ?
C69 P5 C81 106.61(11) . . ?
C75 P5 C81 107.68(12) . . ?
C70 C69 C74 119.6(2) . . ?
C70 C69 P5 120.08(19) . . ?
C74 C69 P5 120.3(2) . . ?
C71 C70 C69 120.2(2) . . ?
C71 C70 H70A 119.9 . . ?
C69 C70 H70A 119.9 . . ?
C72 C71 C70 120.1(3) . . ?
C72 C71 H71A 119.9 . . ?
C70 C71 H71A 119.9 . . ?
C73 C72 C71 120.0(3) . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C72 C73 C74 120.4(3) . . ?
C72 C73 H73A 119.8 . . ?
C74 C73 H73A 119.8 . . ?
C69 C74 C73 119.7(3) . . ?
C69 C74 H74A 120.1 . . ?
C73 C74 H74A 120.1 . . ?
C76 C75 C80 118.6(2) . . ?
C76 C75 P5 119.7(2) . . ?
C80 C75 P5 121.39(19) . . ?
C77 C76 C75 120.3(3) . . ?
C77 C76 H76A 119.8 . . ?
C75 C76 H76A 119.8 . . ?
C78 C77 C76 120.4(3) . . ?
C78 C77 H77A 119.8 . . ?
C76 C77 H77A 119.8 . . ?
C77 C78 C79 120.2(3) . . ?
C77 C78 H78A 119.9 . . ?
C79 C78 H78A 119.9 . . ?
C78 C79 C80 119.9(3) . . ?
C78 C79 H79A 120.1 . . ?
C80 C79 H79A 120.1 . . ?
C79 C80 C75 120.5(2) . . ?
C79 C80 H80A 119.7 . . ?
C75 C80 H80A 119.7 . . ?
C82 C81 C86 119.4(2) . . ?
C82 C81 P5 122.3(2) . . ?
C86 C81 P5 118.1(2) . . ?
C83 C82 C81 120.3(3) . . ?
C83 C82 H82A 119.9 . . ?
C81 C82 H82A 119.9 . . ?
C82 C83 C84 120.1(3) . . ?
C82 C83 H83A 119.9 . . ?
C84 C83 H83A 119.9 . . ?
C85 C84 C83 120.1(3) . . ?
C85 C84 H84A 119.9 . . ?
C83 C84 H84A 119.9 . . ?
C84 C85 C86 120.2(3) . . ?
C84 C85 H85A 119.9 . . ?
C86 C85 H85A 119.9 . . ?
C85 C86 C81 119.8(3) . . ?
C85 C86 H86A 120.1 . . ?
C81 C86 H86A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 P1 C4 C5 -139.2(2) . . . . ?
C10 P1 C4 C5 111.3(2) . . . . ?
Mo1 P1 C4 C5 -13.4(2) . . . . ?
C40 P1 C4 C9 39.9(2) . . . . ?
C10 P1 C4 C9 -69.7(2) . . . . ?
Mo1 P1 C4 C9 165.63(17) . . . . ?
C9 C4 C5 C6 -0.3(4) . . . . ?
P1 C4 C5 C6 178.8(2) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 C4 -1.2(4) . . . . ?
C5 C4 C9 C8 1.0(4) . . . . ?
P1 C4 C9 C8 -178.1(2) . . . . ?
C40 P1 C10 C15 1.4(2) . . . . ?
C4 P1 C10 C15 108.8(2) . . . . ?
Mo1 P1 C10 C15 -122.82(18) . . . . ?
C40 P1 C10 C11 176.05(18) . . . . ?
C4 P1 C10 C11 -76.5(2) . . . . ?
Mo1 P1 C10 C11 51.9(2) . . . . ?
C15 C10 C11 C12 0.8(3) . . . . ?
P1 C10 C11 C12 -174.15(19) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C11 C10 C15 C14 -1.9(3) . . . . ?
P1 C10 C15 C14 172.75(18) . . . . ?
C13 C14 C15 C10 1.5(4) . . . . ?
C41 P2 C16 C17 -120.75(19) . . . . ?
C22 P2 C16 C17 129.67(19) . . . . ?
Mo1 P2 C16 C17 7.8(2) . . . . ?
C41 P2 C16 C21 60.84(19) . . . . ?
C22 P2 C16 C21 -48.73(19) . . . . ?
Mo1 P2 C16 C21 -170.60(15) . . . . ?
C21 C16 C17 C18 -1.5(3) . . . . ?
P2 C16 C17 C18 -179.92(17) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C16 -0.3(4) . . . . ?
C17 C16 C21 C20 1.1(3) . . . . ?
P2 C16 C21 C20 179.58(19) . . . . ?
C41 P2 C22 C27 -1.0(2) . . . . ?
C16 P2 C22 C27 104.1(2) . . . . ?
Mo1 P2 C22 C27 -130.27(19) . . . . ?
C41 P2 C22 C23 -176.32(17) . . . . ?
C16 P2 C22 C23 -71.30(19) . . . . ?
Mo1 P2 C22 C23 54.39(19) . . . . ?
C27 C22 C23 C24 -2.1(3) . . . . ?
P2 C22 C23 C24 173.57(18) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C24 C25 C26 C27 -1.5(4) . . . . ?
C23 C22 C27 C26 1.9(3) . . . . ?
P2 C22 C27 C26 -173.34(18) . . . . ?
C25 C26 C27 C22 -0.1(4) . . . . ?
C42 P3 C28 C33 3.2(2) . . . . ?
C34 P3 C28 C33 -104.8(2) . . . . ?
Mo1 P3 C28 C33 128.43(18) . . . . ?
C42 P3 C28 C29 -179.93(18) . . . . ?
C34 P3 C28 C29 72.1(2) . . . . ?
Mo1 P3 C28 C29 -54.7(2) . . . . ?
C33 C28 C29 C30 -0.1(3) . . . . ?
P3 C28 C29 C30 -177.14(19) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C28 0.0(4) . . . . ?
C29 C28 C33 C32 0.2(3) . . . . ?
P3 C28 C33 C32 177.10(18) . . . . ?
C42 P3 C34 C35 154.8(2) . . . . ?
C28 P3 C34 C35 -97.7(2) . . . . ?
Mo1 P3 C34 C35 28.7(2) . . . . ?
C42 P3 C34 C39 -26.1(2) . . . . ?
C28 P3 C34 C39 81.4(2) . . . . ?
Mo1 P3 C34 C39 -152.16(18) . . . . ?
C39 C34 C35 C36 0.9(4) . . . . ?
P3 C34 C35 C36 -180.0(2) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C35 C36 C37 C38 -1.3(4) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C37 C38 C39 C34 0.2(4) . . . . ?
C35 C34 C39 C38 -1.1(4) . . . . ?
P3 C34 C39 C38 179.75(19) . . . . ?
C43 B1 C40 P1 -148.45(16) . . . . ?
C41 B1 C40 P1 90.5(2) . . . . ?
C42 B1 C40 P1 -34.4(2) . . . . ?
C10 P1 C40 B1 -167.99(15) . . . . ?
C4 P1 C40 B1 87.37(17) . . . . ?
Mo1 P1 C40 B1 -42.79(17) . . . . ?
C43 B1 C41 P2 -163.19(15) . . . . ?
C40 B1 C41 P2 -42.3(2) . . . . ?
C42 B1 C41 P2 82.7(2) . . . . ?
C22 P2 C41 B1 -162.03(16) . . . . ?
C16 P2 C41 B1 97.00(17) . . . . ?
Mo1 P2 C41 B1 -33.71(18) . . . . ?
C43 B1 C42 P3 -159.44(15) . . . . ?
C40 B1 C42 P3 82.6(2) . . . . ?
C41 B1 C42 P3 -41.1(2) . . . . ?
C34 P3 C42 B1 -165.07(17) . . . . ?
C28 P3 C42 B1 92.16(18) . . . . ?
Mo1 P3 C42 B1 -35.93(18) . . . . ?
C40 B1 C43 C48 -145.7(2) . . . . ?
C41 B1 C43 C48 -24.8(3) . . . . ?
C42 B1 C43 C48 94.7(2) . . . . ?
C40 B1 C43 C44 41.4(3) . . . . ?
C41 B1 C43 C44 162.3(2) . . . . ?
C42 B1 C43 C44 -78.2(3) . . . . ?
C48 C43 C44 C45 1.6(3) . . . . ?
B1 C43 C44 C45 175.1(2) . . . . ?
C43 C44 C45 C46 -1.2(4) . . . . ?
C43 C44 C45 C49 178.1(2) . . . . ?
C44 C45 C46 C47 -0.6(4) . . . . ?
C49 C45 C46 C47 -179.9(2) . . . . ?
C45 C46 C47 C48 1.8(4) . . . . ?
C45 C46 C47 C50 -178.7(2) . . . . ?
C44 C43 C48 C47 -0.4(3) . . . . ?
B1 C43 C48 C47 -173.7(2) . . . . ?
C46 C47 C48 C43 -1.4(4) . . . . ?
C50 C47 C48 C43 179.2(2) . . . . ?
C44 C45 C49 F1 -105.7(3) . . . . ?
C46 C45 C49 F1 73.6(4) . . . . ?
C44 C45 C49 F3 128.7(3) . . . . ?
C46 C45 C49 F3 -52.0(4) . . . . ?
C44 C45 C49 F2 14.8(4) . . . . ?
C46 C45 C49 F2 -165.9(2) . . . . ?
C46 C47 C50 F5 12.3(4) . . . . ?
C48 C47 C50 F5 -168.3(2) . . . . ?
C46 C47 C50 F4 -108.0(3) . . . . ?
C48 C47 C50 F4 71.4(3) . . . . ?
C46 C47 C50 F6 133.9(2) . . . . ?
C48 C47 C50 F6 -46.6(3) . . . . ?
P5 N1 P4 C63 -133.35(19) . . . . ?
P5 N1 P4 C51 109.93(19) . . . . ?
P5 N1 P4 C57 -11.8(2) . . . . ?
N1 P4 C51 C56 0.8(3) . . . . ?
C63 P4 C51 C56 -117.9(2) . . . . ?
C57 P4 C51 C56 127.3(2) . . . . ?
N1 P4 C51 C52 178.2(2) . . . . ?
C63 P4 C51 C52 59.5(2) . . . . ?
C57 P4 C51 C52 -55.3(2) . . . . ?
C56 C51 C52 C53 -1.7(4) . . . . ?
P4 C51 C52 C53 -179.2(2) . . . . ?
C51 C52 C53 C54 1.6(4) . . . . ?
C52 C53 C54 C55 -0.1(4) . . . . ?
C53 C54 C55 C56 -1.3(5) . . . . ?
C52 C51 C56 C55 0.3(4) . . . . ?
P4 C51 C56 C55 177.7(2) . . . . ?
C54 C55 C56 C51 1.3(4) . . . . ?
N1 P4 C57 C58 105.7(2) . . . . ?
C63 P4 C57 C58 -131.9(2) . . . . ?
C51 P4 C57 C58 -18.2(2) . . . . ?
N1 P4 C57 C62 -69.8(2) . . . . ?
C63 P4 C57 C62 52.6(2) . . . . ?
C51 P4 C57 C62 166.26(19) . . . . ?
C62 C57 C58 C59 -1.3(4) . . . . ?
P4 C57 C58 C59 -176.72(19) . . . . ?
C57 C58 C59 C60 0.5(4) . . . . ?
C58 C59 C60 C61 0.6(4) . . . . ?
C59 C60 C61 C62 -1.1(4) . . . . ?
C60 C61 C62 C57 0.3(4) . . . . ?
C58 C57 C62 C61 0.8(4) . . . . ?
P4 C57 C62 C61 176.42(19) . . . . ?
N1 P4 C63 C68 -32.0(3) . . . . ?
C51 P4 C63 C68 87.8(3) . . . . ?
C57 P4 C63 C68 -157.9(3) . . . . ?
N1 P4 C63 C64 152.0(2) . . . . ?
C51 P4 C63 C64 -88.2(2) . . . . ?
C57 P4 C63 C64 26.1(2) . . . . ?
C68 C63 C64 C65 -1.4(4) . . . . ?
P4 C63 C64 C65 174.6(2) . . . . ?
C63 C64 C65 C66 0.6(5) . . . . ?
C64 C65 C66 C67 0.4(6) . . . . ?
C65 C66 C67 C68 -0.6(8) . . . . ?
C64 C63 C68 C67 1.3(6) . . . . ?
P4 C63 C68 C67 -174.8(4) . . . . ?
C66 C67 C68 C63 -0.3(8) . . . . ?
P4 N1 P5 C69 -157.92(18) . . . . ?
P4 N1 P5 C75 -37.9(2) . . . . ?
P4 N1 P5 C81 85.7(2) . . . . ?
N1 P5 C69 C70 6.6(2) . . . . ?
C75 P5 C69 C70 -117.7(2) . . . . ?
C81 P5 C69 C70 126.7(2) . . . . ?
N1 P5 C69 C74 -171.8(2) . . . . ?
C75 P5 C69 C74 63.9(3) . . . . ?
C81 P5 C69 C74 -51.8(3) . . . . ?
C74 C69 C70 C71 -0.1(4) . . . . ?
P5 C69 C70 C71 -178.5(2) . . . . ?
C69 C70 C71 C72 0.8(4) . . . . ?
C70 C71 C72 C73 -1.0(4) . . . . ?
C71 C72 C73 C74 0.5(5) . . . . ?
C70 C69 C74 C73 -0.4(4) . . . . ?
P5 C69 C74 C73 178.1(2) . . . . ?
C72 C73 C74 C69 0.2(5) . . . . ?
N1 P5 C75 C76 -85.2(2) . . . . ?
C69 P5 C75 C76 34.0(3) . . . . ?
C81 P5 C75 C76 148.9(2) . . . . ?
N1 P5 C75 C80 89.0(2) . . . . ?
C69 P5 C75 C80 -151.8(2) . . . . ?
C81 P5 C75 C80 -36.9(2) . . . . ?
C80 C75 C76 C77 0.3(5) . . . . ?
P5 C75 C76 C77 174.6(3) . . . . ?
C75 C76 C77 C78 -0.6(6) . . . . ?
C76 C77 C78 C79 0.6(5) . . . . ?
C77 C78 C79 C80 -0.3(5) . . . . ?
C78 C79 C80 C75 -0.1(4) . . . . ?
C76 C75 C80 C79 0.1(4) . . . . ?
P5 C75 C80 C79 -174.2(2) . . . . ?
N1 P5 C81 C82 -161.6(2) . . . . ?
C69 P5 C81 C82 82.0(2) . . . . ?
C75 P5 C81 C82 -34.0(2) . . . . ?
N1 P5 C81 C86 23.5(2) . . . . ?
C69 P5 C81 C86 -92.9(2) . . . . ?
C75 P5 C81 C86 151.0(2) . . . . ?
C86 C81 C82 C83 -0.3(4) . . . . ?
P5 C81 C82 C83 -175.2(2) . . . . ?
C81 C82 C83 C84 0.6(4) . . . . ?
C82 C83 C84 C85 -0.3(4) . . . . ?
C83 C84 C85 C86 -0.2(4) . . . . ?
C84 C85 C86 C81 0.4(4) . . . . ?
C82 C81 C86 C85 -0.2(4) . . . . ?
P5 C81 C86 C85 174.9(2) . . . . ?

_refine_diff_density_max         1.393
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.067

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT601_17157zz             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 189 Ang3
RESPONSE: ... PLATON/SQUEEZE found void volume containing partially
occupied and disordered solvent of unknown composition. 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_16176z
_database_code_depnum_ccdc_archive 'CCDC 1824313'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            16176z
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H53 B O6 P3 W2, C36 H30 N P2'
_chemical_formula_sum            'C69 H83 B N O6 P5 W2'
_chemical_formula_weight         1555.72

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'
B B 0.0013 0.0007 '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'
W W -0.8490 6.8722 '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                   12.0622(17)
_cell_length_b                   14.568(2)
_cell_length_c                   19.949(3)
_cell_angle_alpha                100.618(2)
_cell_angle_beta                 100.221(2)
_cell_angle_gamma                95.626(2)
_cell_volume                     3359.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.53

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   0.5287
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.591
_shelx_estimated_absorpt_T_min   0.328
_shelx_estimated_absorpt_T_max   0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2012/1 (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester University'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39611
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15278
_reflns_number_gt                13196
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0218P)²+2.3076P] 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         15278
_refine_ls_number_parameters     784
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_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 0.27988(2) 0.27998(2) 0.76437(2) 0.01949(3) Uani 1 1 d . . . . .
C1 C 0.3533(2) 0.29747(18) 0.86231(14) 0.0261(6) Uani 1 1 d . . . . .
O1 O 0.39282(19) 0.29775(16) 0.92062(10) 0.0408(5) Uani 1 1 d . . . . .
C2 C 0.3362(2) 0.15724(19) 0.75484(14) 0.0285(6) Uani 1 1 d . . . . .
O2 O 0.3708(2) 0.08499(15) 0.75318(12) 0.0448(6) Uani 1 1 d . . . . .
C3 C 0.1429(2) 0.22735(18) 0.79132(14) 0.0269(6) Uani 1 1 d . . . . .
O3 O 0.06242(18) 0.19658(15) 0.80983(12) 0.0420(5) Uani 1 1 d . . . . .
B1 B 0.2670(2) 0.43539(19) 0.63089(14) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.3960(2) 0.40324(18) 0.64213(13) 0.0213(5) Uani 1 1 d . . . . .
H4A H 0.4510 0.4586 0.6426 0.026 Uiso 1 1 calc R U . . .
H4B H 0.3993 0.3547 0.6009 0.026 Uiso 1 1 calc R U . . .
P1 P 0.44536(6) 0.35647(5) 0.72051(3) 0.02052(13) Uani 1 1 d . . . . .
C5 C 0.5356(2) 0.46332(19) 0.77878(14) 0.0273(6) Uani 1 1 d D . . . .
H5A H 0.4858 0.5143 0.7785 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6412(2) 0.5017(2) 0.75391(17) 0.0401(7) Uani 1 1 d D . . . .
H6A H 0.6712 0.5649 0.7815 0.060 Uiso 1 1 calc R U . . .
H6B H 0.6202 0.5048 0.7047 0.060 Uiso 1 1 calc R U . . .
H6C H 0.6994 0.4598 0.7596 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5684(3) 0.4577(2) 0.85539(14) 0.0373(7) Uani 1 1 d D . . . .
H7A H 0.6030 0.5200 0.8829 0.056 Uiso 1 1 calc R U . . .
H7B H 0.6229 0.4126 0.8604 0.056 Uiso 1 1 calc R U . . .
H7C H 0.5003 0.4369 0.8719 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5443(2) 0.2704(2) 0.69607(14) 0.0280(6) Uani 1 1 d D . . . .
H8A H 0.4941 0.2099 0.6732 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6161(3) 0.2907(2) 0.64315(17) 0.0432(8) Uani 1 1 d D . . . .
H9A H 0.6526 0.2354 0.6282 0.065 Uiso 1 1 calc R U . . .
H9B H 0.6746 0.3448 0.6647 0.065 Uiso 1 1 calc R U . . .
H9C H 0.5672 0.3051 0.6027 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6190(3) 0.2489(2) 0.76013(16) 0.0386(7) Uani 1 1 d D . . . .
H10A H 0.6528 0.1915 0.7465 0.058 Uiso 1 1 calc R U . . .
H10B H 0.5726 0.2396 0.7946 0.058 Uiso 1 1 calc R U . . .
H10C H 0.6796 0.3018 0.7804 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1602(2) 0.34658(17) 0.60246(13) 0.0227(5) Uani 1 1 d . . . . .
H11A H 0.1465 0.3305 0.5510 0.027 Uiso 1 1 calc R U . . .
H11B H 0.0905 0.3684 0.6158 0.027 Uiso 1 1 calc R U . . .
P2 P 0.18417(6) 0.24049(5) 0.63556(4) 0.02438(14) Uani 1 1 d . . . . .
C12 C 0.2682(3) 0.17875(19) 0.57483(14) 0.0336(7) Uani 1 1 d D . . . .
H12A H 0.3494 0.2044 0.5959 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2498(3) 0.1986(2) 0.50126(16) 0.0479(9) Uani 1 1 d D . . . .
H13A H 0.3006 0.1655 0.4751 0.072 Uiso 1 1 calc R U . . .
H13B H 0.2663 0.2665 0.5039 0.072 Uiso 1 1 calc R U . . .
H13C H 0.1707 0.1765 0.4777 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2612(4) 0.0732(2) 0.57147(17) 0.0534(10) Uani 1 1 d D . . . .
H14A H 0.3208 0.0486 0.5487 0.080 Uiso 1 1 calc R U . . .
H14B H 0.1866 0.0420 0.5448 0.080 Uiso 1 1 calc R U . . .
H14C H 0.2717 0.0611 0.6187 0.080 Uiso 1 1 calc R U . . .
C15 C 0.0417(3) 0.1677(2) 0.61339(18) 0.0438(8) Uani 0.689(7) 1 d D U P A 1
H15A H -0.0049 0.2058 0.6417 0.053 Uiso 0.689(7) 1 calc R U P A 1
C16 C -0.0225(4) 0.1548(3) 0.5404(3) 0.0491(15) Uani 0.689(7) 1 d D U P A 1
H16A H -0.1006 0.1258 0.5371 0.074 Uiso 0.689(7) 1 calc R U P A 1
H16B H 0.0146 0.1137 0.5091 0.074 Uiso 0.689(7) 1 calc R U P A 1
H16C H -0.0235 0.2162 0.5270 0.074 Uiso 0.689(7) 1 calc R U P A 1
C17 C 0.0407(19) 0.0746(12) 0.6406(13) 0.0632(16) Uani 0.689(7) 1 d D U P A 1
H17A H -0.0346 0.0568 0.6501 0.095 Uiso 0.689(7) 1 calc R U P A 1
H17B H 0.0981 0.0836 0.6835 0.095 Uiso 0.689(7) 1 calc R U P A 1
H17C H 0.0579 0.0246 0.6053 0.095 Uiso 0.689(7) 1 calc R U P A 1
C15' C 0.0417(3) 0.1677(2) 0.61339(18) 0.0438(8) Uani 0.311(7) 1 d D U P A 2
H15B H 0.0269 0.1441 0.5618 0.053 Uiso 0.311(7) 1 calc R U P A 2
C16' C -0.0623(8) 0.2127(7) 0.6277(9) 0.073(5) Uani 0.311(7) 1 d D U P A 2
H16D H -0.1311 0.1692 0.6044 0.109 Uiso 0.311(7) 1 calc R U P A 2
H16E H -0.0631 0.2712 0.6101 0.109 Uiso 0.311(7) 1 calc R U P A 2
H16F H -0.0597 0.2269 0.6780 0.109 Uiso 0.311(7) 1 calc R U P A 2
C17' C 0.044(4) 0.078(3) 0.645(3) 0.0632(16) Uani 0.311(7) 1 d D U P A 2
H17D H 0.0275 0.0927 0.6919 0.095 Uiso 0.311(7) 1 calc R U P A 2
H17E H 0.1200 0.0584 0.6478 0.095 Uiso 0.311(7) 1 calc R U P A 2
H17F H -0.0126 0.0278 0.6156 0.095 Uiso 0.311(7) 1 calc R U P A 2
C18 C 0.2473(2) 0.50244(17) 0.70295(12) 0.0206(5) Uani 1 1 d . . . . .
H18A H 0.1859 0.5402 0.6902 0.025 Uiso 1 1 calc R U . . .
H18B H 0.3177 0.5470 0.7235 0.025 Uiso 1 1 calc R U . . .
P3 P 0.21073(5) 0.44119(4) 0.77014(3) 0.01919(13) Uani 1 1 d . . . . .
C19 C 0.0519(2) 0.4310(2) 0.75796(14) 0.0281(6) Uani 1 1 d D . . . .
H19A H 0.0229 0.3690 0.7255 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0076(2) 0.5038(2) 0.72386(16) 0.0357(7) Uani 1 1 d D . . . .
H20A H -0.0896 0.4919 0.7222 0.053 Uiso 1 1 calc R U . . .
H20B H 0.0062 0.4989 0.6765 0.053 Uiso 1 1 calc R U . . .
H20C H 0.0223 0.5673 0.7511 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0114(3) 0.4230(2) 0.82547(16) 0.0394(7) Uani 1 1 d D . . . .
H21A H -0.0698 0.3989 0.8147 0.059 Uiso 1 1 calc R U . . .
H21B H 0.0242 0.4853 0.8564 0.059 Uiso 1 1 calc R U . . .
H21C H 0.0541 0.3797 0.8485 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2707(2) 0.53404(17) 0.84992(13) 0.0237(5) Uani 1 1 d D . . . .
H22A H 0.3532 0.5470 0.8489 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2274(3) 0.62959(18) 0.85050(15) 0.0308(6) Uani 1 1 d D . . . .
H23A H 0.2741 0.6767 0.8892 0.046 Uiso 1 1 calc R U . . .
H23B H 0.1481 0.6242 0.8561 0.046 Uiso 1 1 calc R U . . .
H23C H 0.2324 0.6489 0.8065 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2691(3) 0.5051(2) 0.91978(14) 0.0372(7) Uani 1 1 d D . . . .
H24A H 0.3286 0.5457 0.9559 0.056 Uiso 1 1 calc R U . . .
H24B H 0.2828 0.4393 0.9160 0.056 Uiso 1 1 calc R U . . .
H24C H 0.1948 0.5117 0.9322 0.056 Uiso 1 1 calc R U . . .
W2 W 0.31874(2) 0.65347(2) 0.56013(2) 0.02281(3) Uani 1 1 d . . . . .
C25 C 0.4802(3) 0.6747(3) 0.5949(3) 0.0754(14) Uani 1 1 d . . . . .
O4 O 0.5768(3) 0.6844(3) 0.6160(3) 0.173(3) Uani 1 1 d . . . . .
C26 C 0.3129(3) 0.7232(2) 0.65279(16) 0.0389(7) Uani 1 1 d . . . . .
O5 O 0.3094(2) 0.7644(2) 0.70752(12) 0.0642(8) Uani 1 1 d . . . . .
C27 C 0.3292(4) 0.7760(2) 0.53331(17) 0.0557(10) Uani 1 1 d . . . . .
O6 O 0.3341(4) 0.84710(19) 0.51577(15) 0.0983(13) Uani 1 1 d . . . . .
C28 C 0.2531(2) 0.49428(17) 0.56775(13) 0.0213(5) Uani 1 1 d . . . . .
C29 C 0.1590(2) 0.54555(18) 0.55452(13) 0.0243(5) Uani 1 1 d . . . . .
H29A H 0.1130 0.5587 0.5914 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1355(2) 0.58726(19) 0.49660(14) 0.0288(6) Uani 1 1 d . . . . .
H30A H 0.0730 0.6275 0.4925 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2107(2) 0.58347(19) 0.44958(14) 0.0305(6) Uani 1 1 d . . . . .
H31A H 0.2010 0.6207 0.4120 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3050(2) 0.53542(19) 0.45988(13) 0.0279(6) Uani 1 1 d . . . . .
H32A H 0.3629 0.5383 0.4299 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3253(2) 0.49283(18) 0.51904(13) 0.0246(5) Uani 1 1 d . . . . .
H33A H 0.3995 0.4684 0.5301 0.030 Uiso 1 1 calc R U . . .
N1 N 0.87295(18) 0.94717(15) 0.83692(11) 0.0243(5) Uani 1 1 d . . . . .
P4 P 0.74377(5) 0.96263(5) 0.82543(3) 0.02058(13) Uani 1 1 d . . . . .
P5 P 0.94898(5) 0.86469(4) 0.83763(3) 0.01928(13) Uani 1 1 d . . . . .
C34 C 0.6872(2) 0.96981(18) 0.73740(13) 0.0267(6) Uani 1 1 d . . . . .
C35 C 0.7609(3) 0.9891(2) 0.69462(15) 0.0406(7) Uani 1 1 d . . . . .
H35A H 0.8405 0.9913 0.7098 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7174(3) 1.0052(3) 0.62914(17) 0.0536(9) Uani 1 1 d . . . . .
H36A H 0.7678 1.0177 0.5994 0.064 Uiso 1 1 calc R U . . .
C37 C 0.6036(3) 1.0032(3) 0.60704(17) 0.0535(10) Uani 1 1 d . . . . .
H37A H 0.5755 1.0156 0.5625 0.064 Uiso 1 1 calc R U . . .
C38 C 0.5292(3) 0.9835(3) 0.64875(17) 0.0516(9) Uani 1 1 d . . . . .
H38A H 0.4497 0.9808 0.6327 0.062 Uiso 1 1 calc R U . . .
C39 C 0.5705(3) 0.9673(2) 0.71454(15) 0.0378(7) Uani 1 1 d . . . . .
H39A H 0.5194 0.9546 0.7439 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6517(2) 0.87589(19) 0.85026(15) 0.0269(6) Uani 1 1 d . . . . .
C41 C 0.6542(2) 0.8808(2) 0.92066(16) 0.0367(7) Uani 1 1 d . . . . .
H41A H 0.6958 0.9337 0.9538 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5962(3) 0.8090(3) 0.9427(2) 0.0490(9) Uani 1 1 d . . . . .
H42A H 0.5992 0.8122 0.9910 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5342(3) 0.7333(3) 0.8950(2) 0.0549(10) Uani 1 1 d . . . . .
H43A H 0.4946 0.6840 0.9103 0.066 Uiso 1 1 calc R U . . .
C44 C 0.5294(3) 0.7285(2) 0.8249(2) 0.0548(10) Uani 1 1 d . . . . .
H44A H 0.4852 0.6765 0.7920 0.066 Uiso 1 1 calc R U . . .
C45 C 0.5886(2) 0.7991(2) 0.80213(18) 0.0375(7) Uani 1 1 d . . . . .
H45A H 0.5861 0.7951 0.7538 0.045 Uiso 1 1 calc R U . . .
C46 C 0.7351(2) 1.07566(18) 0.87740(13) 0.0242(5) Uani 1 1 d . . . . .
C47 C 0.8307(3) 1.1409(2) 0.90110(17) 0.0406(7) Uani 1 1 d . . . . .
H47A H 0.9024 1.1244 0.8936 0.049 Uiso 1 1 calc R U . . .
C48 C 0.8227(4) 1.2309(2) 0.9359(2) 0.0578(10) Uani 1 1 d . . . . .
H48A H 0.8889 1.2761 0.9520 0.069 Uiso 1 1 calc R U . . .
C49 C 0.7194(4) 1.2544(2) 0.94701(17) 0.0541(10) Uani 1 1 d . . . . .
H49A H 0.7141 1.3159 0.9711 0.065 Uiso 1 1 calc R U . . .
C50 C 0.6236(3) 1.1898(3) 0.92355(17) 0.0483(9) Uani 1 1 d . . . . .
H50A H 0.5521 1.2066 0.9314 0.058 Uiso 1 1 calc R U . . .
C51 C 0.6307(3) 1.1000(2) 0.88842(15) 0.0361(7) Uani 1 1 d . . . . .
H51A H 0.5641 1.0552 0.8719 0.043 Uiso 1 1 calc R U . . .
C52 C 0.9151(2) 0.78776(17) 0.89452(13) 0.0218(5) Uani 1 1 d . . . . .
C53 C 0.9088(2) 0.8297(2) 0.96179(14) 0.0323(6) Uani 1 1 d . . . . .
H53A H 0.9238 0.8963 0.9765 0.039 Uiso 1 1 calc R U . . .
C54 C 0.8807(3) 0.7748(2) 1.00774(16) 0.0426(8) Uani 1 1 d . . . . .
H54A H 0.8766 0.8037 1.0538 0.051 Uiso 1 1 calc R U . . .
C55 C 0.8586(3) 0.6782(2) 0.98631(17) 0.0432(8) Uani 1 1 d . . . . .
H55A H 0.8378 0.6407 1.0175 0.052 Uiso 1 1 calc R U . . .
C56 C 0.8666(3) 0.6358(2) 0.92010(18) 0.0416(8) Uani 1 1 d . . . . .
H56A H 0.8524 0.5691 0.9058 0.050 Uiso 1 1 calc R U . . .
C57 C 0.8954(2) 0.69061(19) 0.87431(16) 0.0328(6) Uani 1 1 d . . . . .
H57A H 0.9017 0.6613 0.8287 0.039 Uiso 1 1 calc R U . . .
C58 C 0.9425(2) 0.79369(18) 0.75272(13) 0.0243(5) Uani 1 1 d . . . . .
C59 C 0.8401(2) 0.7398(2) 0.71674(15) 0.0342(7) Uani 1 1 d . . . . .
H59A H 0.7751 0.7400 0.7376 0.041 Uiso 1 1 calc R U . . .
C60 C 0.8327(3) 0.6860(2) 0.65084(16) 0.0432(8) Uani 1 1 d . . . . .
H60A H 0.7634 0.6482 0.6270 0.052 Uiso 1 1 calc R U . . .
C61 C 0.9254(3) 0.6875(2) 0.62019(16) 0.0434(8) Uani 1 1 d . . . . .
H61A H 0.9199 0.6508 0.5748 0.052 Uiso 1 1 calc R U . . .
C62 C 1.0257(3) 0.7411(3) 0.65389(16) 0.0469(8) Uani 1 1 d . . . . .
H62A H 1.0891 0.7421 0.6317 0.056 Uiso 1 1 calc R U . . .
C63 C 1.0356(3) 0.7943(2) 0.72072(15) 0.0364(7) Uani 1 1 d . . . . .
H63A H 1.1059 0.8309 0.7443 0.044 Uiso 1 1 calc R U . . .
C64 C 1.0942(2) 0.91645(17) 0.86932(13) 0.0212(5) Uani 1 1 d . . . . .
C65 C 1.1727(2) 0.86486(19) 0.89963(15) 0.0282(6) Uani 1 1 d . . . . .
H65A H 1.1483 0.8047 0.9080 0.034 Uiso 1 1 calc R U . . .
C66 C 1.2868(2) 0.9015(2) 0.91762(16) 0.0351(7) Uani 1 1 d . . . . .
H66A H 1.3411 0.8662 0.9376 0.042 Uiso 1 1 calc R U . . .
C67 C 1.3211(2) 0.9893(2) 0.90638(16) 0.0371(7) Uani 1 1 d . . . . .
H67A H 1.3995 1.0142 0.9186 0.045 Uiso 1 1 calc R U . . .
C68 C 1.2439(3) 1.0413(2) 0.87783(16) 0.0366(7) Uani 1 1 d . . . . .
H68A H 1.2686 1.1023 0.8712 0.044 Uiso 1 1 calc R U . . .
C69 C 1.1297(2) 1.00494(19) 0.85857(14) 0.0290(6) Uani 1 1 d . . . . .
H69A H 1.0761 1.0405 0.8381 0.035 Uiso 1 1 calc R 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 1.956(3) . ?
W1 C3 1.956(3) . ?
W1 C2 1.963(3) . ?
W1 P1 2.5563(7) . ?
W1 P2 2.5570(8) . ?
W1 P3 2.5578(7) . ?
C1 O1 1.175(3) . ?
C2 O2 1.167(3) . ?
C3 O3 1.176(3) . ?
B1 C28 1.644(4) . ?
B1 C18 1.651(4) . ?
B1 C4 1.658(4) . ?
B1 C11 1.673(4) . ?
C4 P1 1.845(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
P1 C8 1.873(3) . ?
P1 C5 1.874(3) . ?
C5 C7 1.529(4) . ?
C5 C6 1.538(4) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.529(4) . ?
C8 C9 1.530(4) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 P2 1.818(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
P2 C15' 1.863(3) . ?
P2 C15 1.863(3) . ?
P2 C12 1.875(3) . ?
C12 C14 1.519(4) . ?
C12 C13 1.530(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.492(5) . ?
C15 C17 1.551(8) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15' C16' 1.518(9) . ?
C15' C17' 1.548(13) . ?
C15' H15B 1.0000 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 P3 1.833(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
P3 C22 1.869(3) . ?
P3 C19 1.875(3) . ?
C19 C21 1.532(4) . ?
C19 C20 1.532(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.531(4) . ?
C22 C23 1.532(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
W2 C25 1.922(4) . ?
W2 C26 1.955(3) . ?
W2 C27 1.955(3) . ?
W2 C29 2.337(3) . ?
W2 C31 2.344(3) . ?
W2 C33 2.347(3) . ?
W2 C32 2.354(3) . ?
W2 C30 2.358(3) . ?
W2 C28 2.417(2) . ?
C25 O4 1.152(5) . ?
C26 O5 1.155(4) . ?
C27 O6 1.152(4) . ?
C28 C33 1.414(4) . ?
C28 C29 1.431(3) . ?
C29 C30 1.400(4) . ?
C29 H29A 1.0000 . ?
C30 C31 1.414(4) . ?
C30 H30A 1.0000 . ?
C31 C32 1.397(4) . ?
C31 H31A 1.0000 . ?
C32 C33 1.426(4) . ?
C32 H32A 1.0000 . ?
C33 H33A 1.0000 . ?
N1 P4 1.579(2) . ?
N1 P5 1.582(2) . ?
P4 C34 1.794(3) . ?
P4 C40 1.796(3) . ?
P4 C46 1.800(3) . ?
P5 C64 1.792(3) . ?
P5 C58 1.799(3) . ?
P5 C52 1.804(3) . ?
C34 C35 1.380(4) . ?
C34 C39 1.395(4) . ?
C35 C36 1.389(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.360(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.372(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.390(4) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.388(4) . ?
C40 C45 1.389(4) . ?
C41 C42 1.382(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.371(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.377(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.385(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.372(4) . ?
C46 C51 1.385(4) . ?
C47 C48 1.386(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.369(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.369(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.384(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.383(4) . ?
C52 C53 1.387(4) . ?
C53 C54 1.387(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.377(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.375(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.385(4) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C63 1.387(4) . ?
C58 C59 1.394(4) . ?
C59 C60 1.384(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.366(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.362(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.392(4) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C69 1.385(3) . ?
C64 C65 1.390(4) . ?
C65 C66 1.385(4) . ?
C65 H65A 0.9500 . ?
C66 C67 1.376(4) . ?
C66 H66A 0.9500 . ?
C67 C68 1.369(4) . ?
C67 H67A 0.9500 . ?
C68 C69 1.385(4) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?

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 86.42(11) . . ?
C1 W1 C2 84.62(11) . . ?
C3 W1 C2 90.93(11) . . ?
C1 W1 P1 98.26(8) . . ?
C3 W1 P1 174.08(8) . . ?
C2 W1 P1 93.10(8) . . ?
C1 W1 P2 174.61(8) . . ?
C3 W1 P2 91.86(8) . . ?
C2 W1 P2 90.31(8) . . ?
P1 W1 P2 83.79(2) . . ?
C1 W1 P3 97.80(8) . . ?
C3 W1 P3 91.67(8) . . ?
C2 W1 P3 176.56(8) . . ?
P1 W1 P3 84.14(2) . . ?
P2 W1 P3 87.35(2) . . ?
O1 C1 W1 172.6(2) . . ?
O2 C2 W1 176.2(2) . . ?
O3 C3 W1 177.7(3) . . ?
C28 B1 C18 109.5(2) . . ?
C28 B1 C4 108.7(2) . . ?
C18 B1 C4 110.7(2) . . ?
C28 B1 C11 102.8(2) . . ?
C18 B1 C11 109.7(2) . . ?
C4 B1 C11 115.1(2) . . ?
B1 C4 P1 117.95(16) . . ?
B1 C4 H4A 107.8 . . ?
P1 C4 H4A 107.8 . . ?
B1 C4 H4B 107.8 . . ?
P1 C4 H4B 107.8 . . ?
H4A C4 H4B 107.2 . . ?
C4 P1 C8 106.39(11) . . ?
C4 P1 C5 101.00(12) . . ?
C8 P1 C5 106.75(13) . . ?
C4 P1 W1 111.96(8) . . ?
C8 P1 W1 111.85(9) . . ?
C5 P1 W1 117.84(9) . . ?
C7 C5 C6 109.6(2) . . ?
C7 C5 P1 115.45(19) . . ?
C6 C5 P1 116.4(2) . . ?
C7 C5 H5A 104.7 . . ?
C6 C5 H5A 104.7 . . ?
P1 C5 H5A 104.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 110.5(2) . . ?
C10 C8 P1 111.88(19) . . ?
C9 C8 P1 117.63(19) . . ?
C10 C8 H8A 105.2 . . ?
C9 C8 H8A 105.2 . . ?
P1 C8 H8A 105.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B1 C11 P2 114.69(17) . . ?
B1 C11 H11A 108.6 . . ?
P2 C11 H11A 108.6 . . ?
B1 C11 H11B 108.6 . . ?
P2 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 P2 C15' 104.47(13) . . ?
C11 P2 C15 104.47(13) . . ?
C11 P2 C12 103.05(12) . . ?
C15' P2 C12 104.89(15) . . ?
C15 P2 C12 104.89(15) . . ?
C11 P2 W1 111.39(8) . . ?
C15' P2 W1 116.02(11) . . ?
C15 P2 W1 116.02(11) . . ?
C12 P2 W1 115.65(10) . . ?
C14 C12 C13 110.0(2) . . ?
C14 C12 P2 114.1(2) . . ?
C13 C12 P2 116.6(2) . . ?
C14 C12 H12A 105.0 . . ?
C13 C12 H12A 105.0 . . ?
P2 C12 H12A 105.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 112.9(11) . . ?
C16 C15 P2 116.9(3) . . ?
C17 C15 P2 113.4(9) . . ?
C16 C15 H15A 103.9 . . ?
C17 C15 H15A 103.9 . . ?
P2 C15 H15A 103.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16' C15' C17' 108.4(17) . . ?
C16' C15' P2 120.0(5) . . ?
C17' C15' P2 111(2) . . ?
C16' C15' H15B 105.4 . . ?
C17' C15' H15B 105.4 . . ?
P2 C15' H15B 105.4 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
B1 C18 P3 116.40(16) . . ?
B1 C18 H18A 108.2 . . ?
P3 C18 H18A 108.2 . . ?
B1 C18 H18B 108.2 . . ?
P3 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
C18 P3 C22 100.25(11) . . ?
C18 P3 C19 105.37(12) . . ?
C22 P3 C19 107.11(12) . . ?
C18 P3 W1 113.87(8) . . ?
C22 P3 W1 117.46(8) . . ?
C19 P3 W1 111.56(9) . . ?
C21 C19 C20 110.2(2) . . ?
C21 C19 P3 111.8(2) . . ?
C20 C19 P3 117.83(19) . . ?
C21 C19 H19A 105.3 . . ?
C20 C19 H19A 105.3 . . ?
P3 C19 H19A 105.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.1(2) . . ?
C24 C22 P3 116.32(19) . . ?
C23 C22 P3 115.43(18) . . ?
C24 C22 H22A 104.5 . . ?
C23 C22 H22A 104.5 . . ?
P3 C22 H22A 104.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 W2 C26 83.88(16) . . ?
C25 W2 C27 89.2(2) . . ?
C26 W2 C27 86.13(14) . . ?
C25 W2 C29 140.72(17) . . ?
C26 W2 C29 93.76(11) . . ?
C27 W2 C29 129.91(14) . . ?
C25 W2 C31 131.24(15) . . ?
C26 W2 C31 144.67(12) . . ?
C27 W2 C31 90.17(12) . . ?
C29 W2 C31 62.51(9) . . ?
C25 W2 C33 90.97(14) . . ?
C26 W2 C33 130.94(11) . . ?
C27 W2 C33 142.71(12) . . ?
C29 W2 C33 61.40(9) . . ?
C31 W2 C33 62.53(9) . . ?
C25 W2 C32 100.99(14) . . ?
C26 W2 C32 164.59(12) . . ?
C27 W2 C32 108.41(12) . . ?
C29 W2 C32 73.15(9) . . ?
C31 W2 C32 34.61(10) . . ?
C33 W2 C32 35.32(9) . . ?
C25 W2 C30 162.66(13) . . ?
C26 W2 C30 111.35(12) . . ?
C27 W2 C30 99.78(13) . . ?
C29 W2 C30 34.70(9) . . ?
C31 W2 C30 34.99(10) . . ?
C33 W2 C30 72.90(10) . . ?
C32 W2 C30 62.16(10) . . ?
C25 W2 C28 106.99(16) . . ?
C26 W2 C28 101.37(11) . . ?
C27 W2 C28 162.72(13) . . ?
C29 W2 C28 34.98(8) . . ?
C31 W2 C28 74.66(9) . . ?
C33 W2 C28 34.49(8) . . ?
C32 W2 C28 63.25(9) . . ?
C30 W2 C28 63.03(9) . . ?
O4 C25 W2 177.7(5) . . ?
O5 C26 W2 179.9(4) . . ?
O6 C27 W2 178.2(3) . . ?
C33 C28 C29 114.4(2) . . ?
C33 C28 B1 124.0(2) . . ?
C29 C28 B1 121.4(2) . . ?
C33 C28 W2 70.03(14) . . ?
C29 C28 W2 69.45(14) . . ?
B1 C28 W2 133.89(17) . . ?
C30 C29 C28 123.7(2) . . ?
C30 C29 W2 73.47(15) . . ?
C28 C29 W2 75.56(14) . . ?
C30 C29 H29A 118.0 . . ?
C28 C29 H29A 118.0 . . ?
W2 C29 H29A 118.0 . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 W2 71.83(15) . . ?
C31 C30 W2 71.96(15) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
W2 C30 H30A 120.0 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 W2 73.11(15) . . ?
C30 C31 W2 73.05(15) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
W2 C31 H31A 119.9 . . ?
C31 C32 C33 119.1(2) . . ?
C31 C32 W2 72.28(16) . . ?
C33 C32 W2 72.03(15) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
W2 C32 H32A 120.2 . . ?
C28 C33 C32 123.5(2) . . ?
C28 C33 W2 75.48(15) . . ?
C32 C33 W2 72.64(15) . . ?
C28 C33 H33A 118.0 . . ?
C32 C33 H33A 118.0 . . ?
W2 C33 H33A 118.0 . . ?
P4 N1 P5 140.13(15) . . ?
N1 P4 C34 112.51(12) . . ?
N1 P4 C40 114.61(12) . . ?
C34 P4 C40 108.50(13) . . ?
N1 P4 C46 107.59(12) . . ?
C34 P4 C46 105.45(12) . . ?
C40 P4 C46 107.66(13) . . ?
N1 P5 C64 108.07(12) . . ?
N1 P5 C58 113.48(12) . . ?
C64 P5 C58 106.46(12) . . ?
N1 P5 C52 112.90(12) . . ?
C64 P5 C52 107.19(12) . . ?
C58 P5 C52 108.36(12) . . ?
C35 C34 C39 119.7(3) . . ?
C35 C34 P4 119.3(2) . . ?
C39 C34 P4 120.6(2) . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 H39A 120.1 . . ?
C34 C39 H39A 120.1 . . ?
C41 C40 C45 119.4(3) . . ?
C41 C40 P4 118.2(2) . . ?
C45 C40 P4 122.0(2) . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 C40 119.7(3) . . ?
C44 C45 H45A 120.2 . . ?
C40 C45 H45A 120.2 . . ?
C47 C46 C51 119.8(3) . . ?
C47 C46 P4 119.9(2) . . ?
C51 C46 P4 120.1(2) . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 C46 119.7(3) . . ?
C50 C51 H51A 120.1 . . ?
C46 C51 H51A 120.1 . . ?
C57 C52 C53 119.3(2) . . ?
C57 C52 P5 123.4(2) . . ?
C53 C52 P5 117.3(2) . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C55 C54 C53 119.8(3) . . ?
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55A 119.8 . . ?
C54 C55 H55A 119.8 . . ?
C55 C56 C57 119.8(3) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
C52 C57 C56 120.4(3) . . ?
C52 C57 H57A 119.8 . . ?
C56 C57 H57A 119.8 . . ?
C63 C58 C59 118.9(3) . . ?
C63 C58 P5 121.6(2) . . ?
C59 C58 P5 119.4(2) . . ?
C60 C59 C58 120.3(3) . . ?
C60 C59 H59A 119.8 . . ?
C58 C59 H59A 119.8 . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 H60A 120.1 . . ?
C59 C60 H60A 120.1 . . ?
C62 C61 C60 120.8(3) . . ?
C62 C61 H61A 119.6 . . ?
C60 C61 H61A 119.6 . . ?
C61 C62 C63 120.3(3) . . ?
C61 C62 H62A 119.9 . . ?
C63 C62 H62A 119.9 . . ?
C58 C63 C62 119.8(3) . . ?
C58 C63 H63A 120.1 . . ?
C62 C63 H63A 120.1 . . ?
C69 C64 C65 120.1(2) . . ?
C69 C64 P5 119.7(2) . . ?
C65 C64 P5 120.0(2) . . ?
C66 C65 C64 119.7(3) . . ?
C66 C65 H65A 120.2 . . ?
C64 C65 H65A 120.2 . . ?
C67 C66 C65 119.7(3) . . ?
C67 C66 H66A 120.2 . . ?
C65 C66 H66A 120.2 . . ?
C68 C67 C66 120.9(3) . . ?
C68 C67 H67A 119.6 . . ?
C66 C67 H67A 119.6 . . ?
C67 C68 C69 120.1(3) . . ?
C67 C68 H68A 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C64 C69 C68 119.5(3) . . ?
C64 C69 H69A 120.2 . . ?
C68 C69 H69A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 B1 C4 P1 168.29(17) . . . . ?
C18 B1 C4 P1 47.9(3) . . . . ?
C11 B1 C4 P1 -77.1(2) . . . . ?
B1 C4 P1 C8 149.47(19) . . . . ?
B1 C4 P1 C5 -99.2(2) . . . . ?
B1 C4 P1 W1 27.0(2) . . . . ?
C4 P1 C5 C7 165.9(2) . . . . ?
C8 P1 C5 C7 -83.1(2) . . . . ?
W1 P1 C5 C7 43.7(2) . . . . ?
C4 P1 C5 C6 -63.6(2) . . . . ?
C8 P1 C5 C6 47.5(2) . . . . ?
W1 P1 C5 C6 174.21(18) . . . . ?
C4 P1 C8 C10 162.5(2) . . . . ?
C5 P1 C8 C10 55.3(2) . . . . ?
W1 P1 C8 C10 -75.0(2) . . . . ?
C4 P1 C8 C9 33.0(3) . . . . ?
C5 P1 C8 C9 -74.2(3) . . . . ?
W1 P1 C8 C9 155.5(2) . . . . ?
C28 B1 C11 P2 152.99(17) . . . . ?
C18 B1 C11 P2 -90.6(2) . . . . ?
C4 B1 C11 P2 35.0(3) . . . . ?
B1 C11 P2 C15' 166.65(19) . . . . ?
B1 C11 P2 C15 166.65(19) . . . . ?
B1 C11 P2 C12 -83.9(2) . . . . ?
B1 C11 P2 W1 40.66(19) . . . . ?
C11 P2 C12 C14 -157.2(2) . . . . ?
C15' P2 C12 C14 -48.1(3) . . . . ?
C15 P2 C12 C14 -48.1(3) . . . . ?
W1 P2 C12 C14 81.0(2) . . . . ?
C11 P2 C12 C13 -27.2(3) . . . . ?
C15' P2 C12 C13 81.8(3) . . . . ?
C15 P2 C12 C13 81.8(3) . . . . ?
W1 P2 C12 C13 -149.0(2) . . . . ?
C11 P2 C15 C16 48.9(3) . . . . ?
C12 P2 C15 C16 -59.1(3) . . . . ?
W1 P2 C15 C16 172.0(3) . . . . ?
C11 P2 C15 C17 -177.0(10) . . . . ?
C12 P2 C15 C17 75.0(10) . . . . ?
W1 P2 C15 C17 -53.9(10) . . . . ?
C11 P2 C15' C16' -46.1(7) . . . . ?
C12 P2 C15' C16' -154.2(7) . . . . ?
W1 P2 C15' C16' 76.9(7) . . . . ?
C11 P2 C15' C17' -174(2) . . . . ?
C12 P2 C15' C17' 78(2) . . . . ?
W1 P2 C15' C17' -51(2) . . . . ?
C28 B1 C18 P3 159.76(17) . . . . ?
C4 B1 C18 P3 -80.4(2) . . . . ?
C11 B1 C18 P3 47.7(2) . . . . ?
B1 C18 P3 C22 151.67(19) . . . . ?
B1 C18 P3 C19 -97.3(2) . . . . ?
B1 C18 P3 W1 25.3(2) . . . . ?
C18 P3 C19 C21 -154.7(2) . . . . ?
C22 P3 C19 C21 -48.6(2) . . . . ?
W1 P3 C19 C21 81.3(2) . . . . ?
C18 P3 C19 C20 -25.5(2) . . . . ?
C22 P3 C19 C20 80.6(2) . . . . ?
W1 P3 C19 C20 -149.55(19) . . . . ?
C18 P3 C22 C24 -173.1(2) . . . . ?
C19 P3 C22 C24 77.1(2) . . . . ?
W1 P3 C22 C24 -49.3(2) . . . . ?
C18 P3 C22 C23 55.5(2) . . . . ?
C19 P3 C22 C23 -54.2(2) . . . . ?
W1 P3 C22 C23 179.41(16) . . . . ?
C18 B1 C28 C33 137.9(2) . . . . ?
C4 B1 C28 C33 16.9(3) . . . . ?
C11 B1 C28 C33 -105.5(3) . . . . ?
C18 B1 C28 C29 -47.5(3) . . . . ?
C4 B1 C28 C29 -168.5(2) . . . . ?
C11 B1 C28 C29 69.1(3) . . . . ?
C18 B1 C28 W2 43.5(3) . . . . ?
C4 B1 C28 W2 -77.6(3) . . . . ?
C11 B1 C28 W2 160.03(18) . . . . ?
C33 C28 C29 C30 3.1(4) . . . . ?
B1 C28 C29 C30 -172.0(2) . . . . ?
W2 C28 C29 C30 58.3(2) . . . . ?
C33 C28 C29 W2 -55.2(2) . . . . ?
B1 C28 C29 W2 129.7(2) . . . . ?
C28 C29 C30 C31 -3.2(4) . . . . ?
W2 C29 C30 C31 56.1(2) . . . . ?
C28 C29 C30 W2 -59.3(2) . . . . ?
C29 C30 C31 C32 2.3(4) . . . . ?
W2 C30 C31 C32 58.3(2) . . . . ?
C29 C30 C31 W2 -56.0(2) . . . . ?
C30 C31 C32 C33 -1.6(4) . . . . ?
W2 C31 C32 C33 56.7(2) . . . . ?
C30 C31 C32 W2 -58.3(2) . . . . ?
C29 C28 C33 C32 -2.3(4) . . . . ?
B1 C28 C33 C32 172.6(2) . . . . ?
W2 C28 C33 C32 -57.2(2) . . . . ?
C29 C28 C33 W2 54.9(2) . . . . ?
B1 C28 C33 W2 -130.1(2) . . . . ?
C31 C32 C33 C28 1.6(4) . . . . ?
W2 C32 C33 C28 58.5(2) . . . . ?
C31 C32 C33 W2 -56.9(2) . . . . ?
P5 N1 P4 C34 -94.6(2) . . . . ?
P5 N1 P4 C40 30.0(3) . . . . ?
P5 N1 P4 C46 149.7(2) . . . . ?
P4 N1 P5 C64 -171.2(2) . . . . ?
P4 N1 P5 C58 71.0(3) . . . . ?
P4 N1 P5 C52 -52.8(3) . . . . ?
N1 P4 C34 C35 -18.6(3) . . . . ?
C40 P4 C34 C35 -146.5(2) . . . . ?
C46 P4 C34 C35 98.4(2) . . . . ?
N1 P4 C34 C39 169.1(2) . . . . ?
C40 P4 C34 C39 41.2(3) . . . . ?
C46 P4 C34 C39 -73.9(3) . . . . ?
C39 C34 C35 C36 -0.4(5) . . . . ?
P4 C34 C35 C36 -172.8(3) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C36 C37 C38 -1.2(6) . . . . ?
C36 C37 C38 C39 1.4(6) . . . . ?
C37 C38 C39 C34 -1.0(5) . . . . ?
C35 C34 C39 C38 0.5(4) . . . . ?
P4 C34 C39 C38 172.8(2) . . . . ?
N1 P4 C40 C41 75.6(3) . . . . ?
C34 P4 C40 C41 -157.8(2) . . . . ?
C46 P4 C40 C41 -44.1(3) . . . . ?
N1 P4 C40 C45 -97.2(2) . . . . ?
C34 P4 C40 C45 29.5(3) . . . . ?
C46 P4 C40 C45 143.1(2) . . . . ?
C45 C40 C41 C42 1.3(4) . . . . ?
P4 C40 C41 C42 -171.6(2) . . . . ?
C40 C41 C42 C43 -1.1(5) . . . . ?
C41 C42 C43 C44 -0.1(5) . . . . ?
C42 C43 C44 C45 1.3(5) . . . . ?
C43 C44 C45 C40 -1.1(5) . . . . ?
C41 C40 C45 C44 -0.2(4) . . . . ?
P4 C40 C45 C44 172.5(2) . . . . ?
N1 P4 C46 C47 18.4(3) . . . . ?
C34 P4 C46 C47 -101.9(2) . . . . ?
C40 P4 C46 C47 142.4(2) . . . . ?
N1 P4 C46 C51 -167.2(2) . . . . ?
C34 P4 C46 C51 72.5(2) . . . . ?
C40 P4 C46 C51 -43.2(2) . . . . ?
C51 C46 C47 C48 0.0(5) . . . . ?
P4 C46 C47 C48 174.4(3) . . . . ?
C46 C47 C48 C49 0.4(5) . . . . ?
C47 C48 C49 C50 -0.4(6) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C49 C50 C51 C46 0.3(5) . . . . ?
C47 C46 C51 C50 -0.3(4) . . . . ?
P4 C46 C51 C50 -174.7(2) . . . . ?
N1 P5 C52 C57 130.3(2) . . . . ?
C64 P5 C52 C57 -110.8(2) . . . . ?
C58 P5 C52 C57 3.7(3) . . . . ?
N1 P5 C52 C53 -49.6(2) . . . . ?
C64 P5 C52 C53 69.2(2) . . . . ?
C58 P5 C52 C53 -176.2(2) . . . . ?
C57 C52 C53 C54 -1.4(4) . . . . ?
P5 C52 C53 C54 178.6(2) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
C53 C54 C55 C56 1.3(5) . . . . ?
C54 C55 C56 C57 -0.9(5) . . . . ?
C53 C52 C57 C56 1.8(4) . . . . ?
P5 C52 C57 C56 -178.2(2) . . . . ?
C55 C56 C57 C52 -0.7(5) . . . . ?
N1 P5 C58 C63 112.1(2) . . . . ?
C64 P5 C58 C63 -6.7(3) . . . . ?
C52 P5 C58 C63 -121.7(2) . . . . ?
N1 P5 C58 C59 -65.1(3) . . . . ?
C64 P5 C58 C59 176.1(2) . . . . ?
C52 P5 C58 C59 61.1(2) . . . . ?
C63 C58 C59 C60 1.6(4) . . . . ?
P5 C58 C59 C60 178.8(2) . . . . ?
C58 C59 C60 C61 -1.6(5) . . . . ?
C59 C60 C61 C62 0.3(5) . . . . ?
C60 C61 C62 C63 0.9(5) . . . . ?
C59 C58 C63 C62 -0.4(4) . . . . ?
P5 C58 C63 C62 -177.5(2) . . . . ?
C61 C62 C63 C58 -0.8(5) . . . . ?
N1 P5 C64 C69 -29.1(2) . . . . ?
C58 P5 C64 C69 93.1(2) . . . . ?
C52 P5 C64 C69 -151.1(2) . . . . ?
N1 P5 C64 C65 156.0(2) . . . . ?
C58 P5 C64 C65 -81.8(2) . . . . ?
C52 P5 C64 C65 34.0(2) . . . . ?
C69 C64 C65 C66 -1.4(4) . . . . ?
P5 C64 C65 C66 173.5(2) . . . . ?
C64 C65 C66 C67 1.1(4) . . . . ?
C65 C66 C67 C68 0.2(5) . . . . ?
C66 C67 C68 C69 -1.2(5) . . . . ?
C65 C64 C69 C68 0.4(4) . . . . ?
P5 C64 C69 C68 -174.5(2) . . . . ?
C67 C68 C69 C64 0.9(4) . . . . ?

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.080

# start Validation Reply Form
_vrf_PLAT213_16176z              
;
PROBLEM: Atom O4 has ADP max/min Ratio ..... 4.1 prolat
RESPONSE: ... This atom was not disordered.
;
_vrf_PLAT919_16176z              
;
PROBLEM: Reflection # Likely Affected by the Beamstop ... 1 Check
RESPONSE: ... Perhaps, but it was included in the refinement.
;
# end Validation Reply Form

_shelxl_version_number           2014/6

